# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1455163'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H54 P2 Th'
_chemical_formula_weight         804.79

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   11.0230(9)
_cell_length_b                   15.3941(13)
_cell_length_c                   21.2051(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3598.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2081
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.58

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.257
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.82
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4083
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.921
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4083
_reflns_number_gt                3051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014(Sheldrick, 2014)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+2.7788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4083
_refine_ls_number_parameters     294
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.0000 0.06162(2) 0.2500 0.01692(4) Uani 1 2 d S TU P . .
P1 P 0.18325(8) -0.05491(5) 0.29591(4) 0.03141(18) Uani 1 1 d . U . . .
H1 H 0.278(3) -0.009(2) 0.2963(15) 0.046(9) Uiso 1 1 d . . . . .
C2 C -0.1818(6) 0.1599(5) 0.3026(3) 0.0257(15) Uani 0.726(12) 1 d . U P A 1
C11 C 0.1953(3) -0.10530(19) 0.37377(13) 0.0261(6) Uani 1 1 d . U . . .
C1 C -0.1996(6) 0.0775(5) 0.3324(3) 0.0220(14) Uani 0.726(12) 1 d . U P A 1
C5 C -0.0988(6) 0.0639(4) 0.3730(3) 0.0196(12) Uani 0.726(12) 1 d . U P A 1
C13 C 0.2963(3) -0.1305(2) 0.47335(14) 0.0333(7) Uani 1 1 d . U . . .
H13 H 0.3565 -0.1142 0.5031 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2443(4) -0.2566(3) 0.54434(15) 0.0457(9) Uani 1 1 d . U . . .
H18A H 0.3203 -0.2889 0.5397 0.069 Uiso 1 1 calc R U . . .
H18B H 0.1768 -0.2975 0.5492 0.069 Uiso 1 1 calc R U . . .
H18C H 0.2491 -0.2193 0.5817 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1181(3) -0.17574(19) 0.38750(13) 0.0276(6) Uani 1 1 d . U . . .
C12 C 0.2847(3) -0.0822(2) 0.41840(15) 0.0309(7) Uani 1 1 d . U . . .
C15 C 0.1339(3) -0.2224(2) 0.44292(13) 0.0301(7) Uani 1 1 d . U . . .
H15 H 0.0819 -0.2703 0.4514 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2236(3) -0.2012(2) 0.48648(14) 0.0329(7) Uani 1 1 d . U . . .
C19 C 0.0200(3) -0.2026(2) 0.34239(15) 0.0362(8) Uani 1 1 d . U . . .
H19A H -0.0386 -0.1551 0.3378 0.054 Uiso 1 1 calc R U . . .
H19B H -0.0214 -0.2542 0.3587 0.054 Uiso 1 1 calc R U . . .
H19C H 0.0560 -0.2159 0.3012 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0227(5) 0.1364(5) 0.3684(3) 0.0267(13) Uani 0.726(12) 1 d . U P A 1
C17 C 0.3714(3) -0.0079(2) 0.40758(18) 0.0455(9) Uani 1 1 d . U . . .
H17A H 0.4197 0.0018 0.4458 0.068 Uiso 1 1 calc R U . . .
H17B H 0.3254 0.0449 0.3976 0.068 Uiso 1 1 calc R U . . .
H17C H 0.4254 -0.0219 0.3723 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0735(7) 0.1959(4) 0.3254(4) 0.0290(14) Uani 0.726(12) 1 d . U P A 1
C6 C -0.3138(7) 0.0261(7) 0.3331(4) 0.071(3) Uani 0.726(12) 1 d . U P A 1
H6A H -0.2950 -0.0349 0.3418 0.106 Uiso 0.726(12) 1 calc R U P A 1
H6B H -0.3538 0.0308 0.2920 0.106 Uiso 0.726(12) 1 calc R U P A 1
H6C H -0.3678 0.0486 0.3659 0.106 Uiso 0.726(12) 1 calc R U P A 1
C7 C -0.2676(7) 0.2029(6) 0.2564(3) 0.065(2) Uani 0.726(12) 1 d . U P A 1
H7A H -0.3510 0.1850 0.2657 0.097 Uiso 0.726(12) 1 calc R U P A 1
H7B H -0.2465 0.1853 0.2134 0.097 Uiso 0.726(12) 1 calc R U P A 1
H7C H -0.2608 0.2661 0.2602 0.097 Uiso 0.726(12) 1 calc R U P A 1
C8 C -0.0340(10) 0.2900(4) 0.3197(5) 0.083(3) Uani 0.726(12) 1 d . U P A 1
H8A H -0.0466 0.3195 0.3601 0.124 Uiso 0.726(12) 1 calc R U P A 1
H8B H -0.0821 0.3189 0.2870 0.124 Uiso 0.726(12) 1 calc R U P A 1
H8C H 0.0521 0.2925 0.3084 0.124 Uiso 0.726(12) 1 calc R U P A 1
C9 C 0.0857(6) 0.1532(8) 0.4090(4) 0.082(3) Uani 0.726(12) 1 d . U P A 1
H9A H 0.0590 0.1744 0.4503 0.122 Uiso 0.726(12) 1 calc R U P A 1
H9B H 0.1373 0.1970 0.3889 0.122 Uiso 0.726(12) 1 calc R U P A 1
H9C H 0.1316 0.0992 0.4144 0.122 Uiso 0.726(12) 1 calc R U P A 1
C10 C -0.0896(9) -0.0069(5) 0.4204(3) 0.065(3) Uani 0.726(12) 1 d . U P A 1
H10A H -0.0040 -0.0192 0.4290 0.098 Uiso 0.726(12) 1 calc R U P A 1
H10B H -0.1289 -0.0593 0.4039 0.098 Uiso 0.726(12) 1 calc R U P A 1
H10C H -0.1299 0.0111 0.4594 0.098 Uiso 0.726(12) 1 calc R U P A 1
C2' C -0.1517(19) 0.1791(11) 0.3089(9) 0.017(3) Uani 0.274(12) 1 d . U P A 2
C1' C -0.2114(18) 0.1010(13) 0.3193(10) 0.024(3) Uani 0.274(12) 1 d . U P A 2
C5' C -0.1396(19) 0.0540(13) 0.3632(10) 0.030(3) Uani 0.274(12) 1 d . U P A 2
C4' C -0.0404(18) 0.1020(14) 0.3776(7) 0.028(3) Uani 0.274(12) 1 d . U P A 2
C3' C -0.0471(15) 0.1807(13) 0.3449(7) 0.020(3) Uani 0.274(12) 1 d . U P A 2
C6' C -0.3405(15) 0.0704(15) 0.3086(12) 0.067(6) Uani 0.274(12) 1 d . U P A 2
H6'1 H -0.3416 0.0070 0.3049 0.101 Uiso 0.274(12) 1 calc R U P A 2
H6'2 H -0.3721 0.0964 0.2698 0.101 Uiso 0.274(12) 1 calc R U P A 2
H6'3 H -0.3912 0.0882 0.3443 0.101 Uiso 0.274(12) 1 calc R U P A 2
C7' C -0.213(2) 0.2481(12) 0.2721(8) 0.052(5) Uani 0.274(12) 1 d . U P A 2
H7'1 H -0.1648 0.3016 0.2744 0.078 Uiso 0.274(12) 1 calc R U P A 2
H7'2 H -0.2937 0.2585 0.2895 0.078 Uiso 0.274(12) 1 calc R U P A 2
H7'3 H -0.2197 0.2297 0.2280 0.078 Uiso 0.274(12) 1 calc R U P A 2
C8' C 0.0248(17) 0.2668(13) 0.3489(10) 0.058(5) Uani 0.274(12) 1 d . U P A 2
H8'1 H 0.0174 0.2910 0.3915 0.087 Uiso 0.274(12) 1 calc R U P A 2
H8'2 H -0.0079 0.3083 0.3182 0.087 Uiso 0.274(12) 1 calc R U P A 2
H8'3 H 0.1105 0.2557 0.3395 0.087 Uiso 0.274(12) 1 calc R U P A 2
C9' C 0.070(2) 0.1013(17) 0.4271(9) 0.065(6) Uani 0.274(12) 1 d . U P A 2
H9'1 H 0.0431 0.1266 0.4671 0.098 Uiso 0.274(12) 1 calc R U P A 2
H9'2 H 0.1377 0.1355 0.4102 0.098 Uiso 0.274(12) 1 calc R U P A 2
H9'3 H 0.0969 0.0414 0.4341 0.098 Uiso 0.274(12) 1 calc R U P A 2
C10' C -0.152(2) -0.0286(13) 0.4036(12) 0.072(6) Uani 0.274(12) 1 d . U P A 2
H10D H -0.0719 -0.0542 0.4105 0.108 Uiso 0.274(12) 1 calc R U P A 2
H10E H -0.2042 -0.0705 0.3817 0.108 Uiso 0.274(12) 1 calc R U P A 2
H10F H -0.1886 -0.0137 0.4444 0.108 Uiso 0.274(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 C3 2.735(6) . ?
Th1 C3 2.735(6) 4 ?
Th1 C2 2.748(7) . ?
Th1 C2 2.748(7) 4 ?
Th1 C2' 2.76(2) 4 ?
Th1 C2' 2.76(2) . ?
Th1 C3' 2.772(16) . ?
Th1 C3' 2.772(16) 4 ?
Th1 C4 2.773(5) 4 ?
Th1 C4 2.773(5) . ?
Th1 C4' 2.811(15) . ?
Th1 C4' 2.811(15) 4 ?
P1 C11 1.829(3) . ?
P1 H1 1.26(3) . ?
C2 C3 1.402(8) . ?
C2 C1 1.432(8) . ?
C2 C7 1.513(8) . ?
C11 C16 1.408(4) . ?
C11 C12 1.413(4) . ?
C1 C5 1.421(7) . ?
C1 C6 1.486(8) . ?
C5 C4 1.399(7) . ?
C5 C10 1.486(8) . ?
C13 C14 1.380(4) . ?
C13 C12 1.388(4) . ?
C13 H13 0.9500 . ?
C18 C14 1.512(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 C15 1.388(4) . ?
C16 C19 1.502(4) . ?
C12 C17 1.508(4) . ?
C15 C14 1.392(4) . ?
C15 H15 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 C3 1.409(8) . ?
C4 C9 1.495(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 C8 1.518(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 . ?
C2' C3' 1.383(19) . ?
C2' C1' 1.39(2) . ?
C2' C7' 1.48(2) . ?
C1' C5' 1.42(2) . ?
C1' C6' 1.52(2) . ?
C5' C4' 1.35(2) . ?
C5' C10' 1.54(3) . ?
C4' C3' 1.40(2) . ?
C4' C9' 1.61(2) . ?
C3' C8' 1.55(2) . ?
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 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 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_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
_geom_angle_publ_flag
C3 Th1 C3 81.8(3) . 4 ?
C3 Th1 C2 29.64(17) . . ?
C3 Th1 C2 92.1(2) 4 . ?
C3 Th1 C2 92.1(2) . 4 ?
C3 Th1 C2 29.64(17) 4 4 ?
C2 Th1 C2 113.2(3) . 4 ?
C2' Th1 C2' 98.2(8) 4 . ?
C2' Th1 C3' 90.5(5) 4 . ?
C2' Th1 C3' 28.9(4) . . ?
C2' Th1 C3' 28.9(4) 4 4 ?
C2' Th1 C3' 90.5(5) . 4 ?
C3' Th1 C3' 97.2(8) . 4 ?
C3 Th1 C4 104.0(3) . 4 ?
C3 Th1 C4 29.64(16) 4 4 ?
C2 Th1 C4 101.8(2) . 4 ?
C2 Th1 C4 48.58(18) 4 4 ?
C3 Th1 C4 29.64(16) . . ?
C3 Th1 C4 104.0(3) 4 . ?
C2 Th1 C4 48.58(18) . . ?
C2 Th1 C4 101.8(2) 4 . ?
C4 Th1 C4 131.0(4) 4 . ?
C2' Th1 C4' 112.8(6) 4 . ?
C2' Th1 C4' 47.5(5) . . ?
C3' Th1 C4' 29.0(4) . . ?
C3' Th1 C4' 125.6(7) 4 . ?
C2' Th1 C4' 47.5(5) 4 4 ?
C2' Th1 C4' 112.8(6) . 4 ?
C3' Th1 C4' 125.6(7) . 4 ?
C3' Th1 C4' 29.0(4) 4 4 ?
C4' Th1 C4' 154.5(9) . 4 ?
C11 P1 Th1 128.45(9) . . ?
C11 P1 H1 100.0(14) . . ?
Th1 P1 H1 103.5(14) . . ?
C3 C2 C1 108.3(6) . . ?
C3 C2 C7 125.7(7) . . ?
C1 C2 C7 126.0(6) . . ?
C3 C2 Th1 74.7(3) . . ?
C1 C2 Th1 77.9(4) . . ?
C7 C2 Th1 115.7(4) . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 P1 118.0(2) . . ?
C12 C11 P1 123.3(2) . . ?
C5 C1 C2 106.9(6) . . ?
C5 C1 C6 125.3(6) . . ?
C2 C1 C6 126.3(7) . . ?
C5 C1 Th1 75.6(3) . . ?
C2 C1 Th1 72.3(4) . . ?
C6 C1 Th1 128.3(5) . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 C10 126.2(7) . . ?
C1 C5 C10 124.8(7) . . ?
C4 C5 Th1 73.4(3) . . ?
C1 C5 Th1 75.2(3) . . ?
C10 C5 Th1 126.1(4) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 C19 119.1(3) . . ?
C11 C16 C19 121.0(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C17 118.4(3) . . ?
C11 C12 C17 122.1(3) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C13 C14 C15 117.6(3) . . ?
C13 C14 C18 121.4(3) . . ?
C15 C14 C18 120.9(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C4 C3 109.0(5) . . ?
C5 C4 C9 125.3(7) . . ?
C3 C4 C9 125.3(7) . . ?
C5 C4 Th1 77.6(3) . . ?
C3 C4 Th1 73.7(3) . . ?
C9 C4 Th1 121.4(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C3 C4 107.8(6) . . ?
C2 C3 C8 126.4(7) . . ?
C4 C3 C8 123.9(7) . . ?
C2 C3 Th1 75.7(4) . . ?
C4 C3 Th1 76.7(3) . . ?
C8 C3 Th1 126.2(4) . . ?
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 . . ?
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 . . ?
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 . . ?
C3' C2' C1' 108.9(18) . . ?
C3' C2' C7' 131.0(17) . . ?
C1' C2' C7' 119.3(18) . . ?
C3' C2' Th1 76.0(10) . . ?
C1' C2' Th1 78.0(11) . . ?
C7' C2' Th1 120.4(12) . . ?
C2' C1' C5' 106.3(18) . . ?
C2' C1' C6' 133.7(18) . . ?
C5' C1' C6' 117.6(18) . . ?
C2' C1' Th1 73.2(11) . . ?
C5' C1' Th1 76.8(10) . . ?
C6' C1' Th1 129.2(13) . . ?
C4' C5' C1' 108.7(18) . . ?
C4' C5' C10' 114(2) . . ?
C1' C5' C10' 137.3(19) . . ?
C4' C5' Th1 74.4(10) . . ?
C1' C5' Th1 74.2(11) . . ?
C10' C5' Th1 123.4(13) . . ?
C5' C4' C3' 108.6(16) . . ?
C5' C4' C9' 139.0(19) . . ?
C3' C4' C9' 111.6(18) . . ?
C5' C4' Th1 78.0(11) . . ?
C3' C4' Th1 74.0(8) . . ?
C9' C4' Th1 120.5(11) . . ?
C2' C3' C4' 107.5(15) . . ?
C2' C3' C8' 118.2(18) . . ?
C4' C3' C8' 133.6(17) . . ?
C2' C3' Th1 75.1(10) . . ?
C4' C3' Th1 77.0(9) . . ?
C8' C3' Th1 120.7(11) . . ?
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 . . ?
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' 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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 P1 C11 C16 76.1(2) . . . . ?
Th1 P1 C11 C12 -109.6(2) . . . . ?
C3 C2 C1 C5 -0.9(7) . . . . ?
C7 C2 C1 C5 -178.5(6) . . . . ?
Th1 C2 C1 C5 68.3(4) . . . . ?
C3 C2 C1 C6 165.8(6) . . . . ?
C7 C2 C1 C6 -11.8(11) . . . . ?
Th1 C2 C1 C6 -125.0(7) . . . . ?
C3 C2 C1 Th1 -69.2(4) . . . . ?
C7 C2 C1 Th1 113.2(7) . . . . ?
C2 C1 C5 C4 0.6(6) . . . . ?
C6 C1 C5 C4 -166.2(6) . . . . ?
Th1 C1 C5 C4 66.7(4) . . . . ?
C2 C1 C5 C10 170.0(6) . . . . ?
C6 C1 C5 C10 3.2(10) . . . . ?
Th1 C1 C5 C10 -123.9(6) . . . . ?
C2 C1 C5 Th1 -66.0(4) . . . . ?
C6 C1 C5 Th1 127.1(7) . . . . ?
C12 C11 C16 C15 -2.2(4) . . . . ?
P1 C11 C16 C15 172.3(2) . . . . ?
C12 C11 C16 C19 179.1(3) . . . . ?
P1 C11 C16 C19 -6.4(4) . . . . ?
C14 C13 C12 C11 0.2(4) . . . . ?
C14 C13 C12 C17 -178.0(3) . . . . ?
C16 C11 C12 C13 1.7(4) . . . . ?
P1 C11 C12 C13 -172.5(2) . . . . ?
C16 C11 C12 C17 179.9(3) . . . . ?
P1 C11 C12 C17 5.6(4) . . . . ?
C11 C16 C15 C14 0.8(4) . . . . ?
C19 C16 C15 C14 179.6(3) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C12 C13 C14 C18 175.4(3) . . . . ?
C16 C15 C14 C13 1.1(4) . . . . ?
C16 C15 C14 C18 -175.9(3) . . . . ?
C1 C5 C4 C3 -0.2(6) . . . . ?
C10 C5 C4 C3 -169.4(6) . . . . ?
Th1 C5 C4 C3 67.7(4) . . . . ?
C1 C5 C4 C9 172.2(6) . . . . ?
C10 C5 C4 C9 3.0(9) . . . . ?
Th1 C5 C4 C9 -119.9(6) . . . . ?
C1 C5 C4 Th1 -67.9(4) . . . . ?
C10 C5 C4 Th1 122.9(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C7 C2 C3 C4 178.4(6) . . . . ?
Th1 C2 C3 C4 -70.6(4) . . . . ?
C1 C2 C3 C8 -163.9(6) . . . . ?
C7 C2 C3 C8 13.8(10) . . . . ?
Th1 C2 C3 C8 124.7(6) . . . . ?
C1 C2 C3 Th1 71.4(4) . . . . ?
C7 C2 C3 Th1 -110.9(6) . . . . ?
C5 C4 C3 C2 -0.4(6) . . . . ?
C9 C4 C3 C2 -172.8(6) . . . . ?
Th1 C4 C3 C2 70.0(4) . . . . ?
C5 C4 C3 C8 164.8(5) . . . . ?
C9 C4 C3 C8 -7.6(9) . . . . ?
Th1 C4 C3 C8 -124.9(6) . . . . ?
C5 C4 C3 Th1 -70.3(4) . . . . ?
C9 C4 C3 Th1 117.3(6) . . . . ?
C3' C2' C1' C5' 0(2) . . . . ?
C7' C2' C1' C5' -171.4(16) . . . . ?
Th1 C2' C1' C5' 70.4(13) . . . . ?
C3' C2' C1' C6' 161(2) . . . . ?
C7' C2' C1' C6' -10(3) . . . . ?
Th1 C2' C1' C6' -129(2) . . . . ?
C3' C2' C1' Th1 -70.4(13) . . . . ?
C7' C2' C1' Th1 118.3(16) . . . . ?
C2' C1' C5' C4' -1(2) . . . . ?
C6' C1' C5' C4' -165.5(16) . . . . ?
Th1 C1' C5' C4' 67.0(13) . . . . ?
C2' C1' C5' C10' 170(2) . . . . ?
C6' C1' C5' C10' 5(3) . . . . ?
Th1 C1' C5' C10' -122(2) . . . . ?
C2' C1' C5' Th1 -67.9(13) . . . . ?
C6' C1' C5' Th1 127.5(16) . . . . ?
C1' C5' C4' C3' 1(2) . . . . ?
C10' C5' C4' C3' -171.6(15) . . . . ?
Th1 C5' C4' C3' 68.3(11) . . . . ?
C1' C5' C4' C9' 170(2) . . . . ?
C10' C5' C4' C9' -3(3) . . . . ?
Th1 C5' C4' C9' -123(2) . . . . ?
C1' C5' C4' Th1 -66.9(13) . . . . ?
C10' C5' C4' Th1 120.1(15) . . . . ?
C1' C2' C3' C4' 1(2) . . . . ?
C7' C2' C3' C4' 170.9(18) . . . . ?
Th1 C2' C3' C4' -70.9(11) . . . . ?
C1' C2' C3' C8' -171.1(15) . . . . ?
C7' C2' C3' C8' -1(3) . . . . ?
Th1 C2' C3' C8' 117.2(14) . . . . ?
C1' C2' C3' Th1 71.8(13) . . . . ?
C7' C2' C3' Th1 -118(2) . . . . ?
C5' C4' C3' C2' -1.4(19) . . . . ?
C9' C4' C3' C2' -173.5(15) . . . . ?
Th1 C4' C3' C2' 69.6(12) . . . . ?
C5' C4' C3' C8' 168.8(18) . . . . ?
C9' C4' C3' C8' -3(3) . . . . ?
Th1 C4' C3' C8' -120.3(19) . . . . ?
C5' C4' C3' Th1 -71.0(13) . . . . ?
C9' C4' C3' Th1 117.0(13) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.075

_shelxl_version_number           2014_7
_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1455164'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_refine_special_details          
;
The aresnic atoms were split using the PART command and were refined anisotropically.
The H atoms attached to As1 and As2 could not be sufficiently modeled because 
of the disorder of the arsenic atoms. 1H NMR and IR spectroscopic evidence
proves the presence of those atoms.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H78 As2 Th'
_chemical_formula_weight         1061.00

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   23.195(2)
_cell_length_b                   12.1067(10)
_cell_length_c                   17.8732(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.6350(10)
_cell_angle_gamma                90
_cell_volume                     4809.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.77

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    4.497
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.60
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26706
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_max         26.828
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5153
_reflns_number_gt                4799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014(Sheldrick, 2014)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+2.8159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.12171(2) 0.2500 0.01237(4) Uani 1 2 d S T P . .
C1 C -0.03704(11) 0.12456(19) 0.08359(13) 0.0190(5) Uani 1 1 d . . . . .
C11 C -0.13475(10) 0.33786(19) 0.28452(13) 0.0163(5) Uani 1 1 d . . . . .
C3 C -0.02698(11) -0.0467(2) 0.14051(14) 0.0212(5) Uani 1 1 d . . . . .
C13 C -0.13110(10) 0.45388(19) 0.39659(13) 0.0169(5) Uani 1 1 d . . . . .
H13 H -0.1121 0.5109 0.4315 0.020 Uiso 1 1 calc R U . . .
C23 C -0.22065(11) 0.1959(2) 0.23914(15) 0.0230(5) Uani 1 1 d . . . . .
H23 H -0.1916 0.1608 0.2145 0.028 Uiso 1 1 calc R U . . .
C14 C -0.18149(10) 0.40174(18) 0.40793(14) 0.0168(5) Uani 1 1 d . . . . .
C15 C -0.20897(10) 0.32062(19) 0.35493(14) 0.0184(5) Uani 1 1 d . . . . .
H15 H -0.2445 0.2869 0.3604 0.022 Uiso 1 1 calc R U . . .
C17 C -0.05600(10) 0.49179(19) 0.32131(14) 0.0185(5) Uani 1 1 d . . . . .
H17 H -0.0319 0.4408 0.2981 0.022 Uiso 1 1 calc R U . . .
C12 C -0.10774(10) 0.42485(19) 0.33548(13) 0.0157(5) Uani 1 1 d . . . . .
C5 C 0.02459(11) 0.0953(2) 0.10528(14) 0.0211(5) Uani 1 1 d . . . . .
C18 C -0.01311(11) 0.5427(2) 0.39455(14) 0.0251(6) Uani 1 1 d . . . . .
H18A H -0.0342 0.6002 0.4150 0.038 Uiso 1 1 calc R U . . .
H18B H 0.0214 0.5752 0.3814 0.038 Uiso 1 1 calc R U . . .
H18C H 0.0009 0.4852 0.4342 0.038 Uiso 1 1 calc R U . . .
C4 C 0.03111(11) -0.0096(2) 0.14110(14) 0.0220(5) Uani 1 1 d . . . . .
C19 C -0.08213(11) 0.5814(2) 0.26083(16) 0.0277(6) Uani 1 1 d . . . . .
H19A H -0.1058 0.6333 0.2821 0.042 Uiso 1 1 calc R U . . .
H19B H -0.1081 0.5472 0.2134 0.042 Uiso 1 1 calc R U . . .
H19C H -0.0493 0.6211 0.2482 0.042 Uiso 1 1 calc R U . . .
C25 C -0.24585(13) 0.1047(2) 0.27985(17) 0.0312(6) Uani 1 1 d . . . . .
H25A H -0.2142 0.0781 0.3252 0.047 Uiso 1 1 calc R U . . .
H25B H -0.2602 0.0435 0.2434 0.047 Uiso 1 1 calc R U . . .
H25C H -0.2793 0.1341 0.2971 0.047 Uiso 1 1 calc R U . . .
C6 C -0.06318(14) 0.2235(2) 0.03449(15) 0.0316(6) Uani 1 1 d . . . . .
H6A H -0.0417 0.2903 0.0583 0.047 Uiso 1 1 calc R U . . .
H6B H -0.1059 0.2305 0.0314 0.047 Uiso 1 1 calc R U . . .
H6C H -0.0589 0.2142 -0.0181 0.047 Uiso 1 1 calc R U . . .
C20 C -0.20346(11) 0.4217(2) 0.47885(14) 0.0202(5) Uani 1 1 d . . . . .
H20 H -0.2475 0.4050 0.4634 0.024 Uiso 1 1 calc R U . . .
C22 C -0.17239(13) 0.3397(2) 0.54308(15) 0.0315(6) Uani 1 1 d . . . . .
H22A H -0.1805 0.2641 0.5232 0.047 Uiso 1 1 calc R U . . .
H22B H -0.1879 0.3494 0.5882 0.047 Uiso 1 1 calc R U . . .
H22C H -0.1289 0.3531 0.5589 0.047 Uiso 1 1 calc R U . . .
C16 C -0.18692(10) 0.28619(19) 0.29403(14) 0.0183(5) Uani 1 1 d . . . . .
C21 C -0.19534(14) 0.5395(2) 0.51055(17) 0.0381(7) Uani 1 1 d . . . . .
H21A H -0.1523 0.5572 0.5289 0.057 Uiso 1 1 calc R U . . .
H21B H -0.2130 0.5460 0.5541 0.057 Uiso 1 1 calc R U . . .
H21C H -0.2155 0.5911 0.4690 0.057 Uiso 1 1 calc R U . . .
C2 C -0.06922(10) 0.0369(2) 0.10532(13) 0.0195(5) Uani 1 1 d . . . . .
C7 C -0.13635(11) 0.0234(2) 0.08496(16) 0.0298(6) Uani 1 1 d . . . . .
H7A H -0.1558 0.0954 0.0712 0.045 Uiso 1 1 calc R U . . .
H7B H -0.1472 -0.0071 0.1299 0.045 Uiso 1 1 calc R U . . .
H7C H -0.1499 -0.0270 0.0405 0.045 Uiso 1 1 calc R U . . .
C10 C 0.07267(13) 0.1535(2) 0.07857(17) 0.0347(7) Uani 1 1 d . . . . .
H10A H 0.0730 0.1248 0.0274 0.052 Uiso 1 1 calc R U . . .
H10B H 0.1120 0.1407 0.1164 0.052 Uiso 1 1 calc R U . . .
H10C H 0.0643 0.2330 0.0745 0.052 Uiso 1 1 calc R U . . .
C9 C 0.08960(12) -0.0733(2) 0.16694(17) 0.0354(7) Uani 1 1 d . . . . .
H9A H 0.0813 -0.1500 0.1780 0.053 Uiso 1 1 calc R U . . .
H9B H 0.1160 -0.0394 0.2142 0.053 Uiso 1 1 calc R U . . .
H9C H 0.1094 -0.0718 0.1253 0.053 Uiso 1 1 calc R U . . .
C8 C -0.04454(14) -0.1624(2) 0.15645(17) 0.0359(7) Uani 1 1 d . . . . .
H8A H -0.0626 -0.2003 0.1068 0.054 Uiso 1 1 calc R U . . .
H8B H -0.0737 -0.1591 0.1867 0.054 Uiso 1 1 calc R U . . .
H8C H -0.0087 -0.2028 0.1862 0.054 Uiso 1 1 calc R U . . .
C24 C -0.27073(14) 0.2482(3) 0.17391(17) 0.0442(8) Uani 1 1 d . . . . .
H24A H -0.2983 0.2885 0.1967 0.066 Uiso 1 1 calc R U . . .
H24B H -0.2929 0.1902 0.1392 0.066 Uiso 1 1 calc R U . . .
H24C H -0.2531 0.2994 0.1441 0.066 Uiso 1 1 calc R U . . .
As2 As -0.1082(3) 0.2726(5) 0.19817(19) 0.0183(6) Uani 0.411(15) 1 d . . P A 2
As1 As -0.09353(17) 0.3000(3) 0.20576(11) 0.0154(4) Uani 0.589(15) 1 d . . P A
1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.081

_shelxl_version_number           2014_7
_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1455165'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H71 N2 P Th'
_chemical_formula_weight         903.04

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   28.9553(18)
_cell_length_b                   14.5673(9)
_cell_length_c                   13.4169(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5659.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.33

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.687
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.88
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60465
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6066
_reflns_number_gt                5496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014(Sheldrick, 2014)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+29.4334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6066
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         1.285
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.113


_shelxl_version_number           2014_7
_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1455166'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H71 As N2 Th'
_chemical_formula_weight         946.99

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   29.0966(19)
_cell_length_b                   14.5564(9)
_cell_length_c                   13.4878(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5712.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.63

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.208
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.97
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67097
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6882
_reflns_number_gt                5989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014(Sheldrick, 2014)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+24.3016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6882
_refine_ls_number_parameters     342
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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 ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.118


_shelxl_version_number           2014_7
_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TippAsCl2
_database_code_depnum_ccdc_archive 'CCDC 1455345'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H23 As Br0.55 Cl1.45'
_chemical_formula_sum            'C15 H23 As Br0.55 Cl1.45'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         373.61

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3739(12)
_cell_length_b                   9.1197(13)
_cell_length_c                   11.6208(16)
_cell_angle_alpha                75.718(2)
_cell_angle_beta                 71.5280(10)
_cell_angle_gamma                81.712(2)
_cell_volume                     813.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4659
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    3.660
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.66
_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_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8090
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2976
_reflns_number_gt                2712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          
;
 The Cl positions were found to be partially Br.  Positions of both Cl 
 and Br were allowed to refine without positional restraints but with 
 occupancies at both positions tied to free variables, leading to Cl1 
 occupancy of 0.72 and Br1 occupacy of 0.28 and Cl2 occupancy of 0.73 
 with 0.27 occupancy of Br2.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+0.1486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2976
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
As1 As 0.68961(2) 0.62697(2) 0.81977(2) 0.01992(9) Uani 1 1 d . . . . .
Cl1 Cl 0.7514(14) 0.8505(14) 0.8267(10) 0.0300(12) Uani 0.7221(19) 1 d . . P A
1
Cl2 Cl 0.6261(10) 0.6789(13) 0.6381(7) 0.0252(10) Uani 0.7295(19) 1 d . . P A 1
Br1 Br 0.7441(15) 0.8642(15) 0.8310(11) 0.0269(9) Uani 0.2779(19) 1 d . . P A 2
Br2 Br 0.6214(12) 0.6887(14) 0.6402(8) 0.0280(14) Uani 0.2705(19) 1 d . . P A 2
C10 C 1.3991(2) 0.2696(2) 0.69572(18) 0.0203(4) Uani 1 1 d . . . . .
H10 H 1.4766 0.3274 0.6185 0.024 Uiso 1 1 calc R U . . .
C4 C 1.2293(2) 0.3601(2) 0.72087(17) 0.0163(4) Uani 1 1 d . . . . .
C3 C 1.2057(2) 0.5019(2) 0.64771(17) 0.0170(4) Uani 1 1 d . . . . .
H3 H 1.2985 0.5415 0.5804 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7940(2) 0.3185(2) 0.95944(17) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.6846 0.3592 0.9422 0.022 Uiso 1 1 calc R U . . .
C6 C 0.9359(2) 0.3847(2) 0.84556(17) 0.0161(4) Uani 1 1 d . . . . .
C2 C 1.0523(2) 0.5893(2) 0.66815(17) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.9163(2) 0.5287(2) 0.76903(17) 0.0157(4) Uani 1 1 d . . . . .
C7 C 1.0434(2) 0.7426(2) 0.57949(17) 0.0179(4) Uani 1 1 d . . . . .
H7 H 0.9261 0.7902 0.6061 0.021 Uiso 1 1 calc R U . . .
C5 C 1.0922(2) 0.3039(2) 0.81986(17) 0.0166(4) Uani 1 1 d . . . . .
H5 H 1.1062 0.2073 0.8713 0.020 Uiso 1 1 calc R U . . .
C9 C 1.0789(3) 0.7236(2) 0.44616(18) 0.0226(4) Uani 1 1 d . . . . .
H9A H 1.0710 0.8234 0.3914 0.034 Uiso 1 1 calc R U . . .
H9B H 0.9958 0.6602 0.4432 0.034 Uiso 1 1 calc R U . . .
H9C H 1.1926 0.6750 0.4185 0.034 Uiso 1 1 calc R U . . .
C8 C 1.1651(2) 0.8487(2) 0.5869(2) 0.0241(4) Uani 1 1 d . . . . .
H8A H 1.2809 0.8030 0.5636 0.036 Uiso 1 1 calc R U . . .
H8B H 1.1352 0.8641 0.6719 0.036 Uiso 1 1 calc R U . . .
H8C H 1.1568 0.9466 0.5298 0.036 Uiso 1 1 calc R U . . .
C12 C 1.3867(3) 0.1144(2) 0.67328(19) 0.0263(5) Uani 1 1 d . . . . .
H12A H 1.3120 0.0548 0.7480 0.039 Uiso 1 1 calc R U . . .
H12B H 1.4992 0.0614 0.6541 0.039 Uiso 1 1 calc R U . . .
H12C H 1.3408 0.1272 0.6033 0.039 Uiso 1 1 calc R U . . .
C11 C 1.4758(3) 0.2541(2) 0.8017(2) 0.0265(5) Uani 1 1 d . . . . .
H11A H 1.4797 0.3548 0.8160 0.040 Uiso 1 1 calc R U . . .
H11B H 1.5905 0.2057 0.7796 0.040 Uiso 1 1 calc R U . . .
H11C H 1.4064 0.1917 0.8775 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7979(3) 0.3741(3) 1.07210(19) 0.0324(5) Uani 1 1 d . . . . .
H14A H 0.7052 0.3336 1.1443 0.049 Uiso 1 1 calc R U . . .
H14B H 0.7853 0.4852 1.0547 0.049 Uiso 1 1 calc R U . . .
H14C H 0.9058 0.3392 1.0896 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7977(3) 0.1466(2) 0.9873(2) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.8906 0.1030 1.0223 0.051 Uiso 1 1 calc R U . . .
H15B H 0.8143 0.1125 0.9104 0.051 Uiso 1 1 calc R U . . .
H15C H 0.6905 0.1134 1.0472 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C1 1.9533(18) . ?
As1 Cl1 2.200(13) . ?
As1 Br2 2.254(8) . ?
As1 Cl2 2.261(7) . ?
As1 Br1 2.317(14) . ?
C10 C4 1.518(2) . ?
C10 C12 1.525(3) . ?
C10 C11 1.529(3) . ?
C10 H10 1.0000 . ?
C4 C3 1.388(3) . ?
C4 C5 1.395(3) . ?
C3 C2 1.395(3) . ?
C3 H3 0.9500 . ?
C13 C15 1.519(3) . ?
C13 C14 1.527(3) . ?
C13 C6 1.531(3) . ?
C13 H13 1.0000 . ?
C6 C5 1.389(3) . ?
C6 C1 1.413(3) . ?
C2 C1 1.412(3) . ?
C2 C7 1.526(3) . ?
C7 C9 1.531(3) . ?
C7 C8 1.537(3) . ?
C7 H7 1.0000 . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
_geom_angle_publ_flag
C1 As1 Cl1 100.2(3) . . ?
C1 As1 Br2 101.8(3) . . ?
C1 As1 Cl2 100.0(3) . . ?
Cl1 As1 Cl2 101.7(4) . . ?
C1 As1 Br1 102.3(3) . . ?
Br2 As1 Br1 99.7(4) . . ?
C4 C10 C12 111.96(16) . . ?
C4 C10 C11 110.68(16) . . ?
C12 C10 C11 110.88(16) . . ?
C4 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C3 C4 C5 117.75(17) . . ?
C3 C4 C10 121.36(16) . . ?
C5 C4 C10 120.88(16) . . ?
C4 C3 C2 123.23(17) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C15 C13 C14 110.84(18) . . ?
C15 C13 C6 113.72(16) . . ?
C14 C13 C6 109.75(16) . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C6 C13 H13 107.4 . . ?
C5 C6 C1 118.62(17) . . ?
C5 C6 C13 118.93(16) . . ?
C1 C6 C13 122.36(16) . . ?
C3 C2 C1 117.43(17) . . ?
C3 C2 C7 117.74(16) . . ?
C1 C2 C7 124.83(16) . . ?
C2 C1 C6 120.86(17) . . ?
C2 C1 As1 126.04(14) . . ?
C6 C1 As1 113.09(13) . . ?
C2 C7 C9 111.14(15) . . ?
C2 C7 C8 110.76(15) . . ?
C9 C7 C8 111.10(16) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C6 C5 C4 122.10(17) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
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 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C10 C4 C3 -122.42(19) . . . . ?
C11 C10 C4 C3 113.33(19) . . . . ?
C12 C10 C4 C5 58.6(2) . . . . ?
C11 C10 C4 C5 -65.7(2) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C10 C4 C3 C2 -179.45(17) . . . . ?
C15 C13 C6 C5 -34.2(2) . . . . ?
C14 C13 C6 C5 90.6(2) . . . . ?
C15 C13 C6 C1 149.08(18) . . . . ?
C14 C13 C6 C1 -86.1(2) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C4 C3 C2 C7 -179.26(16) . . . . ?
C3 C2 C1 C6 -0.2(3) . . . . ?
C7 C2 C1 C6 179.32(16) . . . . ?
C3 C2 C1 As1 179.28(13) . . . . ?
C7 C2 C1 As1 -1.2(3) . . . . ?
C5 C6 C1 C2 0.2(3) . . . . ?
C13 C6 C1 C2 176.97(16) . . . . ?
C5 C6 C1 As1 -179.30(13) . . . . ?
C13 C6 C1 As1 -2.6(2) . . . . ?
C3 C2 C7 C9 61.5(2) . . . . ?
C1 C2 C7 C9 -118.04(19) . . . . ?
C3 C2 C7 C8 -62.6(2) . . . . ?
C1 C2 C7 C8 117.9(2) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C13 C6 C5 C4 -177.23(16) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C10 C4 C5 C6 179.50(17) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066

_diffrn_standards_decay_%        0.0


