# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1507960'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-11-10 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            'C27 H36 N3 U'
_chemical_formula_weight         640.62

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.318(2)
_cell_length_b                   11.5400(17)
_cell_length_c                   14.975(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.520(2)
_cell_angle_gamma                90
_cell_volume                     2469.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.83

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.591
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.62
_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            27159
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         26.901
_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             5299
_reflns_number_gt                4581
_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)+(0.0181P)²+3.4437P] 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         5299
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
U1 U 0.23920(2) 0.05299(2) 0.21599(2) 0.01834(5) Uani 1 1 d . . . . .
N1 N 0.0572(2) 0.0445(2) 0.1855(2) 0.0262(7) Uani 1 1 d . . . . .
N3 N 0.2966(2) 0.2599(2) 0.24989(19) 0.0231(6) Uani 1 1 d . . . . .
C21 C 0.2638(2) 0.1022(3) 0.4001(2) 0.0194(7) Uani 1 1 d . . . . .
H21 H 0.3246 0.1012 0.3781 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2068(2) 0.2522(3) 0.2891(2) 0.0243(8) Uani 1 1 d . . . . .
H19 H 0.1534 0.3009 0.2647 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3931(2) -0.0921(3) 0.2595(2) 0.0199(7) Uani 1 1 d . . . . .
H12 H 0.3458 -0.1384 0.2299 0.024 Uiso 1 1 calc R U . . .
C1 C 0.0959(3) -0.0536(3) 0.1402(3) 0.0263(8) Uani 1 1 d . . . . .
H1 H 0.0886 -0.0598 0.0735 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5304(3) 0.0406(3) 0.3498(3) 0.0325(9) Uani 1 1 d . . . . .
H15 H 0.5771 0.0861 0.3810 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5004(3) 0.0710(3) 0.2649(3) 0.0290(8) Uani 1 1 d . . . . .
H16 H 0.5268 0.1371 0.2384 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1967(2) 0.1846(3) 0.3655(2) 0.0198(7) Uani 1 1 d . . . . .
C14 C 0.4940(3) -0.0562(3) 0.3922(3) 0.0296(8) Uani 1 1 d . . . . .
H14 H 0.5159 -0.0768 0.4512 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4262(2) -0.1205(3) 0.3467(2) 0.0239(7) Uani 1 1 d . . . . .
H13 H 0.4009 -0.1860 0.3751 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2409(2) 0.0227(3) 0.4664(2) 0.0217(7) Uani 1 1 d . . . . .
H22 H 0.2863 -0.0325 0.4876 0.026 Uiso 1 1 calc R U . . .
N2 N 0.3268(2) -0.0280(3) 0.0796(2) 0.0293(7) Uani 1 1 d . . . . .
C23 C 0.1542(3) 0.0230(3) 0.5014(2) 0.0270(8) Uani 1 1 d . . . . .
H23 H 0.1389 -0.0327 0.5449 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2400(2) -0.3214(3) 0.2876(3) 0.0269(8) Uani 1 1 d . . . . .
H5 H 0.2760 -0.3794 0.3188 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2226(2) -0.3273(3) 0.1943(3) 0.0275(8) Uani 1 1 d . . . . .
H6 H 0.2477 -0.3903 0.1627 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1341(2) -0.1469(3) 0.1916(2) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.2038(2) -0.2300(3) 0.3323(2) 0.0246(8) Uani 1 1 d . . . . .
H4 H 0.2141 -0.2255 0.3955 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3911(3) 0.0464(3) 0.1318(2) 0.0259(8) Uani 1 1 d . . . . .
H10 H 0.4159 0.1185 0.1048 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1517(2) -0.1424(3) 0.2868(2) 0.0205(7) Uani 1 1 d . . . . .
H3 H 0.1279 -0.0796 0.3195 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1082(2) 0.1845(3) 0.4064(2) 0.0250(8) Uani 1 1 d . . . . .
H25 H 0.0621 0.2400 0.3875 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0888(2) 0.1074(3) 0.4713(2) 0.0260(8) Uani 1 1 d . . . . .
H24 H 0.0297 0.1106 0.4968 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4297(2) 0.0057(3) 0.2145(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.1709(2) -0.2460(3) 0.1479(3) 0.0258(8) Uani 1 1 d . . . . .
H7 H 0.1590 -0.2550 0.0851 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2849(3) 0.3167(3) 0.1620(3) 0.0317(9) Uani 1 1 d . . . . .
H26A H 0.2389 0.2738 0.1237 0.048 Uiso 1 1 calc R U . . .
H26B H 0.3450 0.3179 0.1340 0.048 Uiso 1 1 calc R U . . .
H26C H 0.2629 0.3963 0.1696 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3714(2) 0.3183(3) 0.3045(2) 0.0261(8) Uani 1 1 d . . . . .
H27A H 0.3546 0.3997 0.3127 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4300 0.3138 0.2741 0.039 Uiso 1 1 calc R U . . .
H27C H 0.3795 0.2802 0.3629 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0383(3) 0.1409(3) 0.1228(3) 0.0379(10) Uani 1 1 d . . . . .
H9A H 0.0955 0.1600 0.0932 0.057 Uiso 1 1 calc R U . . .
H9B H 0.0177 0.2087 0.1557 0.057 Uiso 1 1 calc R U . . .
H9C H -0.0108 0.1182 0.0777 0.057 Uiso 1 1 calc R U . . .
C8 C -0.0275(3) 0.0210(3) 0.2335(3) 0.0348(9) Uani 1 1 d . . . . .
H8A H -0.0792 0.0008 0.1904 0.052 Uiso 1 1 calc R U . . .
H8B H -0.0441 0.0901 0.2671 0.052 Uiso 1 1 calc R U . . .
H8C H -0.0155 -0.0437 0.2751 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3689(3) -0.1340(4) 0.0446(3) 0.0377(10) Uani 1 1 d . . . . .
H17A H 0.4146 -0.1129 0.0013 0.057 Uiso 1 1 calc R U . . .
H17B H 0.3198 -0.1823 0.0152 0.057 Uiso 1 1 calc R U . . .
H17C H 0.4003 -0.1774 0.0941 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2794(4) 0.0355(4) 0.0053(3) 0.0502(12) Uani 1 1 d . . . . .
H18A H 0.2481 0.1037 0.0284 0.075 Uiso 1 1 calc R U . . .
H18B H 0.2330 -0.0149 -0.0258 0.075 Uiso 1 1 calc R U . . .
H18C H 0.3255 0.0602 -0.0366 0.075 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
U1 N3 2.566(3) . ?
U1 C10 2.581(4) . ?
U1 C1 2.593(4) . ?
U1 C19 2.600(3) . ?
U1 N1 2.620(3) . ?
U1 N2 2.632(3) . ?
U1 C2 2.766(3) . ?
U1 C11 2.784(3) . ?
U1 C20 2.804(3) . ?
U1 C12 2.813(3) . ?
U1 C21 2.816(3) . ?
U1 C3 2.818(3) . ?
N1 C1 1.447(5) . ?
N1 C9 1.470(5) . ?
N1 C8 1.473(5) . ?
N3 C19 1.449(4) . ?
N3 C27 1.470(4) . ?
N3 C26 1.471(4) . ?
C21 C22 1.405(5) . ?
C21 C20 1.426(5) . ?
C19 C20 1.400(5) . ?
C12 C13 1.400(5) . ?
C12 C11 1.431(5) . ?
C1 C2 1.414(5) . ?
C15 C16 1.363(6) . ?
C15 C14 1.400(6) . ?
C16 C11 1.438(5) . ?
C20 C25 1.440(5) . ?
C14 C13 1.369(5) . ?
C22 C23 1.377(5) . ?
N2 C10 1.451(5) . ?
N2 C18 1.464(5) . ?
N2 C17 1.475(5) . ?
C23 C24 1.407(5) . ?
C5 C4 1.369(5) . ?
C5 C6 1.405(5) . ?
C6 C7 1.359(5) . ?
C2 C3 1.433(5) . ?
C2 C7 1.434(5) . ?
C4 C3 1.408(5) . ?
C10 C11 1.407(5) . ?
C25 C24 1.358(5) . ?

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
N3 U1 C10 81.63(10) . . ?
N3 U1 C1 139.78(10) . . ?
C10 U1 C1 116.09(12) . . ?
N3 U1 C19 32.57(10) . . ?
C10 U1 C19 114.15(11) . . ?
C1 U1 C19 116.55(11) . . ?
N3 U1 N1 111.89(9) . . ?
C10 U1 N1 140.58(11) . . ?
C1 U1 N1 32.23(10) . . ?
C19 U1 N1 84.57(10) . . ?
N3 U1 N2 108.75(9) . . ?
C10 U1 N2 32.30(11) . . ?
C1 U1 N2 83.90(11) . . ?
C19 U1 N2 138.26(10) . . ?
N1 U1 N2 111.56(10) . . ?
N3 U1 C2 165.31(9) . . ?
C10 U1 C2 112.26(10) . . ?
C1 U1 C2 30.38(10) . . ?
C19 U1 C2 133.10(10) . . ?
N1 U1 C2 54.45(9) . . ?
N2 U1 C2 83.28(10) . . ?
N3 U1 C11 83.21(10) . . ?
C10 U1 C11 30.10(11) . . ?
C1 U1 C11 130.75(11) . . ?
C19 U1 C11 112.15(10) . . ?
N1 U1 C11 162.96(10) . . ?
N2 U1 C11 53.87(10) . . ?
C2 U1 C11 111.14(10) . . ?
N3 U1 C20 54.59(9) . . ?
C10 U1 C20 129.57(10) . . ?
C1 U1 C20 113.69(11) . . ?
C19 U1 C20 29.73(10) . . ?
N1 U1 C20 84.10(10) . . ?
N2 U1 C20 161.63(10) . . ?
C2 U1 C20 114.46(10) . . ?
C11 U1 C20 111.95(10) . . ?
N3 U1 C12 105.73(9) . . ?
C10 U1 C12 54.84(11) . . ?
C1 U1 C12 113.98(11) . . ?
C19 U1 C12 125.90(10) . . ?
N1 U1 C12 140.80(9) . . ?
N2 U1 C12 64.20(10) . . ?
C2 U1 C12 86.90(10) . . ?
C11 U1 C12 29.62(10) . . ?
C20 U1 C12 110.06(10) . . ?
N3 U1 C21 66.37(9) . . ?
C10 U1 C21 115.21(11) . . ?
C1 U1 C21 124.91(11) . . ?
C19 U1 C21 54.84(10) . . ?
N1 U1 C21 103.98(10) . . ?
N2 U1 C21 142.59(10) . . ?
C2 U1 C21 109.37(10) . . ?
C11 U1 C21 89.07(10) . . ?
C20 U1 C21 29.40(9) . . ?
C12 U1 C21 81.03(10) . . ?
N3 U1 C3 144.55(9) . . ?
C10 U1 C3 124.60(10) . . ?
C1 U1 C3 55.03(11) . . ?
C19 U1 C3 117.00(10) . . ?
N1 U1 C3 64.85(9) . . ?
N2 U1 C3 104.60(10) . . ?
C2 U1 C3 29.71(10) . . ?
C11 U1 C3 107.74(10) . . ?
C20 U1 C3 90.54(10) . . ?
C12 U1 C3 78.26(10) . . ?
C21 U1 C3 79.91(10) . . ?
C1 N1 C9 110.7(3) . . ?
C1 N1 C8 115.8(3) . . ?
C9 N1 C8 109.1(3) . . ?
C1 N1 U1 72.87(18) . . ?
C9 N1 U1 103.0(2) . . ?
C8 N1 U1 139.6(2) . . ?
C19 N3 C27 115.9(3) . . ?
C19 N3 C26 109.5(3) . . ?
C27 N3 C26 109.4(3) . . ?
C19 N3 U1 75.00(17) . . ?
C27 N3 U1 138.6(2) . . ?
C26 N3 U1 102.7(2) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 U1 122.6(2) . . ?
C20 C21 U1 74.81(18) . . ?
C20 C19 N3 120.3(3) . . ?
C20 C19 U1 83.2(2) . . ?
N3 C19 U1 72.43(17) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 U1 124.8(2) . . ?
C11 C12 U1 74.07(19) . . ?
C2 C1 N1 119.1(3) . . ?
C2 C1 U1 81.6(2) . . ?
N1 C1 U1 74.90(18) . . ?
C16 C15 C14 121.5(3) . . ?
C15 C16 C11 121.8(3) . . ?
C19 C20 C21 124.5(3) . . ?
C19 C20 C25 119.1(3) . . ?
C21 C20 C25 115.8(3) . . ?
C19 C20 U1 67.05(19) . . ?
C21 C20 U1 75.79(18) . . ?
C25 C20 U1 125.4(2) . . ?
C13 C14 C15 118.7(4) . . ?
C14 C13 C12 121.7(3) . . ?
C23 C22 C21 121.5(3) . . ?
C10 N2 C18 111.2(3) . . ?
C10 N2 C17 115.0(3) . . ?
C18 N2 C17 109.0(3) . . ?
C10 N2 U1 71.91(18) . . ?
C18 N2 U1 101.1(2) . . ?
C17 N2 U1 142.7(2) . . ?
C22 C23 C24 118.5(3) . . ?
C4 C5 C6 118.4(3) . . ?
C7 C6 C5 122.2(3) . . ?
C1 C2 C3 123.5(3) . . ?
C1 C2 C7 119.9(3) . . ?
C3 C2 C7 115.9(3) . . ?
C1 C2 U1 68.02(19) . . ?
C3 C2 U1 77.15(18) . . ?
C7 C2 U1 120.9(2) . . ?
C5 C4 C3 121.4(3) . . ?
C11 C10 N2 118.6(3) . . ?
C11 C10 U1 82.9(2) . . ?
N2 C10 U1 75.78(19) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 U1 121.5(2) . . ?
C2 C3 U1 73.14(18) . . ?
C24 C25 C20 121.9(3) . . ?
C25 C24 C23 121.4(3) . . ?
C10 C11 C12 122.9(3) . . ?
C10 C11 C16 120.9(3) . . ?
C12 C11 C16 115.6(3) . . ?
C10 C11 U1 66.97(19) . . ?
C12 C11 U1 76.31(19) . . ?
C16 C11 U1 123.4(2) . . ?
C6 C7 C2 121.3(3) . . ?

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
C27 N3 C19 C20 -66.4(4) . . . . ?
C26 N3 C19 C20 169.3(3) . . . . ?
U1 N3 C19 C20 70.8(3) . . . . ?
C27 N3 C19 U1 -137.2(3) . . . . ?
C26 N3 C19 U1 98.4(2) . . . . ?
C9 N1 C1 C2 168.9(3) . . . . ?
C8 N1 C1 C2 -66.3(4) . . . . ?
U1 N1 C1 C2 71.1(3) . . . . ?
C9 N1 C1 U1 97.8(3) . . . . ?
C8 N1 C1 U1 -137.4(3) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
N3 C19 C20 C21 -13.0(5) . . . . ?
U1 C19 C20 C21 52.1(3) . . . . ?
N3 C19 C20 C25 176.0(3) . . . . ?
U1 C19 C20 C25 -118.9(3) . . . . ?
N3 C19 C20 U1 -65.1(3) . . . . ?
C22 C21 C20 C19 -167.8(3) . . . . ?
U1 C21 C20 C19 -48.5(3) . . . . ?
C22 C21 C20 C25 3.5(5) . . . . ?
U1 C21 C20 C25 122.8(3) . . . . ?
C22 C21 C20 U1 -119.2(3) . . . . ?
C16 C15 C14 C13 -0.5(5) . . . . ?
C15 C14 C13 C12 0.3(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
U1 C12 C13 C14 -91.2(4) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
U1 C21 C22 C23 -92.4(4) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
N1 C1 C2 C3 -11.1(5) . . . . ?
U1 C1 C2 C3 56.3(3) . . . . ?
N1 C1 C2 C7 178.6(3) . . . . ?
U1 C1 C2 C7 -114.0(3) . . . . ?
N1 C1 C2 U1 -67.4(3) . . . . ?
C6 C5 C4 C3 -1.1(5) . . . . ?
C18 N2 C10 C11 168.8(3) . . . . ?
C17 N2 C10 C11 -66.8(4) . . . . ?
U1 N2 C10 C11 73.6(3) . . . . ?
C18 N2 C10 U1 95.2(3) . . . . ?
C17 N2 C10 U1 -140.4(3) . . . . ?
C5 C4 C3 C2 0.6(5) . . . . ?
C5 C4 C3 U1 -87.6(4) . . . . ?
C1 C2 C3 C4 -169.3(3) . . . . ?
C7 C2 C3 C4 1.3(5) . . . . ?
U1 C2 C3 C4 -117.0(3) . . . . ?
C1 C2 C3 U1 -52.3(3) . . . . ?
C7 C2 C3 U1 118.3(3) . . . . ?
C19 C20 C25 C24 169.1(3) . . . . ?
C21 C20 C25 C24 -2.7(5) . . . . ?
U1 C20 C25 C24 87.9(4) . . . . ?
C20 C25 C24 C23 -0.4(5) . . . . ?
C22 C23 C24 C25 2.7(5) . . . . ?
N2 C10 C11 C12 -15.1(5) . . . . ?
U1 C10 C11 C12 54.4(3) . . . . ?
N2 C10 C11 C16 174.1(3) . . . . ?
U1 C10 C11 C16 -116.3(3) . . . . ?
N2 C10 C11 U1 -69.6(3) . . . . ?
C13 C12 C11 C10 -171.8(3) . . . . ?
U1 C12 C11 C10 -50.4(3) . . . . ?
C13 C12 C11 C16 -0.6(5) . . . . ?
U1 C12 C11 C16 120.8(3) . . . . ?
C13 C12 C11 U1 -121.4(3) . . . . ?
C15 C16 C11 C10 171.8(3) . . . . ?
C15 C16 C11 C12 0.4(5) . . . . ?
C15 C16 C11 U1 90.5(4) . . . . ?
C5 C6 C7 C2 2.3(5) . . . . ?
C1 C2 C7 C6 168.3(3) . . . . ?
C3 C2 C7 C6 -2.7(5) . . . . ?
U1 C2 C7 C6 87.4(4) . . . . ?

_refine_diff_density_max         1.699
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.110

_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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1507961'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-11-10 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            'C27 H35 Cl0 N3 Th'
_chemical_formula_weight         633.62

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'
Cl Cl 0.1484 0.1585 '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      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                   9.590(2)
_cell_length_b                   11.143(2)
_cell_length_c                   11.619(2)
_cell_angle_alpha                88.275(2)
_cell_angle_beta                 77.613(2)
_cell_angle_gamma                87.316(2)
_cell_volume                     1211.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    6.174
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_T_max  0.31
_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            13932
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5470
_reflns_number_gt                5114
_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)+(0.0422P)²+0.2589P] 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         5470
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.21569(2) 0.29717(2) 0.23848(2) 0.01393(5) Uani 1 1 d . . . . .
N2 N -0.0472(3) 0.2626(3) 0.3511(3) 0.0166(6) Uani 1 1 d . . . . .
N1 N 0.3260(3) 0.4798(3) 0.2827(3) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.2556(4) 0.2697(3) 0.0117(3) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.5142(4) 0.3373(3) 0.1830(3) 0.0173(7) Uani 1 1 d . . . . .
C13 C 0.2916(4) 0.1030(3) 0.5037(3) 0.0194(8) Uani 1 1 d . . . . .
H13 H 0.3296 0.0246 0.4825 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2872(4) 0.2818(4) 0.6147(3) 0.0203(8) Uani 1 1 d . . . . .
H15 H 0.3247 0.3262 0.6688 0.024 Uiso 1 1 calc R U . . .
C1 C 0.4242(4) 0.4399(3) 0.1781(3) 0.0174(7) Uani 1 1 d . . . . .
H1 H 0.4341 0.4888 0.1034 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4966(4) 0.2587(3) 0.2843(3) 0.0161(7) Uani 1 1 d . . . . .
H3 H 0.4361 0.2833 0.3563 0.019 Uiso 1 1 calc R U . . .
C19 C 0.1359(4) 0.1970(3) 0.0644(3) 0.0186(7) Uani 1 1 d . . . . .
H19 H 0.0391 0.2170 0.0484 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3055(4) -0.0529(4) 0.2242(3) 0.0212(8) Uani 1 1 d . . . . .
H22 H 0.3933 -0.0728 0.2470 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1642(4) 0.0835(3) 0.1187(3) 0.0177(7) Uani 1 1 d . . . . .
C5 C 0.6569(4) 0.1048(4) 0.1754(4) 0.0210(8) Uani 1 1 d . . . . .
H5 H 0.7022 0.0270 0.1719 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2945(4) 0.0507(3) 0.1533(3) 0.0189(7) Uani 1 1 d . . . . .
H21 H 0.3750 0.0990 0.1285 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0497(4) 0.0037(4) 0.1560(3) 0.0221(8) Uani 1 1 d . . . . .
H25 H -0.0380 0.0205 0.1320 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1160(4) 0.2684(3) 0.4868(3) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.1907(5) -0.1262(4) 0.2614(3) 0.0246(8) Uani 1 1 d . . . . .
H23 H 0.1986 -0.1951 0.3101 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0172(4) 0.3299(3) 0.4297(3) 0.0157(7) Uani 1 1 d . . . . .
H10 H -0.0202 0.4127 0.4537 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3821(4) 0.5513(4) 0.3658(4) 0.0232(8) Uani 1 1 d . . . . .
H8A H 0.4627 0.5068 0.3890 0.035 Uiso 1 1 calc R U . . .
H8B H 0.3066 0.5668 0.4358 0.035 Uiso 1 1 calc R U . . .
H8C H 0.4143 0.6278 0.3278 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3476(4) 0.1660(4) 0.5819(3) 0.0218(8) Uani 1 1 d . . . . .
H14 H 0.4250 0.1327 0.6132 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6113(4) 0.2938(4) 0.0783(3) 0.0199(8) Uani 1 1 d . . . . .
H7 H 0.6289 0.3439 0.0096 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2021(5) 0.3857(4) -0.0326(4) 0.0275(9) Uani 1 1 d . . . . .
H26A H 0.1484 0.3702 -0.0930 0.041 Uiso 1 1 calc R U . . .
H26B H 0.2832 0.4352 -0.0667 0.041 Uiso 1 1 calc R U . . .
H26C H 0.1396 0.4282 0.0328 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5688(4) 0.1444(4) 0.2780(3) 0.0200(8) Uani 1 1 d . . . . .
H4 H 0.5559 0.0937 0.3463 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1762(4) 0.3308(3) 0.5702(3) 0.0175(7) Uani 1 1 d . . . . .
H16 H 0.1376 0.4082 0.5949 0.021 Uiso 1 1 calc R U . . .
C18 C -0.1286(4) 0.3446(4) 0.2838(3) 0.0213(8) Uani 1 1 d . . . . .
H18A H -0.2091 0.3835 0.3383 0.032 Uiso 1 1 calc R U . . .
H18B H -0.1648 0.2984 0.2267 0.032 Uiso 1 1 calc R U . . .
H18C H -0.0657 0.4059 0.2420 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1784(4) 0.1523(3) 0.4539(3) 0.0171(7) Uani 1 1 d . . . . .
H12 H 0.1437 0.1077 0.3983 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6787(4) 0.1828(4) 0.0752(3) 0.0215(8) Uani 1 1 d . . . . .
H6 H 0.7413 0.1574 0.0044 0.026 Uiso 1 1 calc R U . . .
C17 C -0.1399(4) 0.1660(4) 0.4068(3) 0.0213(8) Uani 1 1 d . . . . .
H17A H -0.0912 0.1173 0.4592 0.032 Uiso 1 1 calc R U . . .
H17B H -0.1606 0.1151 0.3457 0.032 Uiso 1 1 calc R U . . .
H17C H -0.2294 0.2013 0.4526 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0626(5) -0.0959(4) 0.2252(4) 0.0271(9) Uani 1 1 d . . . . .
H24 H -0.0166 -0.1457 0.2493 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1937(4) 0.5254(3) 0.2460(4) 0.0212(8) Uani 1 1 d . . . . .
H9A H 0.2062 0.5696 0.1694 0.025 Uiso 1 1 calc R U . . .
H9B H 0.1169 0.5606 0.3082 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3629(4) 0.2140(4) -0.0845(3) 0.0242(8) Uani 1 1 d . . . . .
H27A H 0.4018 0.1389 -0.0555 0.036 Uiso 1 1 calc R U . . .
H27B H 0.4404 0.2692 -0.1118 0.036 Uiso 1 1 calc R U . . .
H27C H 0.3178 0.1970 -0.1500 0.036 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
Th1 N1 2.453(3) . ?
Th1 C9 2.545(4) . ?
Th1 C1 2.578(4) . ?
Th1 N3 2.606(3) . ?
Th1 C19 2.608(4) . ?
Th1 N2 2.620(3) . ?
Th1 C10 2.620(3) . ?
Th1 C2 2.850(4) . ?
Th1 C11 2.851(4) . ?
Th1 C3 2.867(3) . ?
Th1 C12 2.903(4) . ?
Th1 C20 2.908(4) . ?
N2 C10 1.451(4) . ?
N2 C17 1.472(5) . ?
N2 C18 1.486(5) . ?
N1 C1 1.437(5) . ?
N1 C8 1.472(5) . ?
N1 C9 1.487(5) . ?
N3 C19 1.451(5) . ?
N3 C27 1.477(5) . ?
N3 C26 1.486(5) . ?
C2 C1 1.408(5) . ?
C2 C3 1.431(5) . ?
C2 C7 1.445(5) . ?
C13 C14 1.375(5) . ?
C13 C12 1.418(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.366(5) . ?
C15 C14 1.418(6) . ?
C15 H15 0.9500 . ?
C1 H1 1.0000 . ?
C3 C4 1.417(5) . ?
C3 H3 0.9500 . ?
C19 C20 1.437(5) . ?
C19 H19 1.0000 . ?
C22 C23 1.387(6) . ?
C22 C21 1.411(5) . ?
C22 H22 0.9500 . ?
C20 C21 1.421(5) . ?
C20 C25 1.431(5) . ?
C5 C4 1.376(6) . ?
C5 C6 1.416(6) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C25 C24 1.368(6) . ?
C25 H25 0.9500 . ?
C11 C10 1.410(5) . ?
C11 C12 1.427(5) . ?
C11 C16 1.440(5) . ?
C23 C24 1.405(6) . ?
C23 H23 0.9500 . ?
C10 H10 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14 0.9500 . ?
C7 C6 1.366(5) . ?
C7 H7 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
N1 Th1 C9 34.54(11) . . ?
N1 Th1 C1 33.06(11) . . ?
C9 Th1 C1 54.57(12) . . ?
N1 Th1 N3 110.81(10) . . ?
C9 Th1 N3 99.68(12) . . ?
C1 Th1 N3 82.98(11) . . ?
N1 Th1 C19 140.42(11) . . ?
C9 Th1 C19 117.01(12) . . ?
C1 Th1 C19 115.28(12) . . ?
N3 Th1 C19 32.31(11) . . ?
N1 Th1 N2 117.27(10) . . ?
C9 Th1 N2 95.49(11) . . ?
C1 Th1 N2 148.92(11) . . ?
N3 Th1 N2 113.43(10) . . ?
C19 Th1 N2 83.98(11) . . ?
N1 Th1 C10 88.73(11) . . ?
C9 Th1 C10 78.51(12) . . ?
C1 Th1 C10 121.75(11) . . ?
N3 Th1 C10 143.02(11) . . ?
C19 Th1 C10 116.00(11) . . ?
N2 Th1 C10 32.16(10) . . ?
N1 Th1 C2 54.73(10) . . ?
C9 Th1 C2 83.29(11) . . ?
C1 Th1 C2 29.52(11) . . ?
N3 Th1 C2 82.84(10) . . ?
C19 Th1 C2 111.23(11) . . ?
N2 Th1 C2 163.58(10) . . ?
C10 Th1 C2 132.67(10) . . ?
N1 Th1 C11 86.45(10) . . ?
C9 Th1 C11 93.17(12) . . ?
C1 Th1 C11 114.26(11) . . ?
N3 Th1 C11 162.53(11) . . ?
C19 Th1 C11 130.42(11) . . ?
N2 Th1 C11 53.07(10) . . ?
C10 Th1 C11 29.49(10) . . ?
C2 Th1 C11 110.56(10) . . ?
N1 Th1 C3 65.38(10) . . ?
C9 Th1 C3 99.64(11) . . ?
C1 Th1 C3 53.97(11) . . ?
N3 Th1 C3 103.46(10) . . ?
C19 Th1 C3 122.64(11) . . ?
N2 Th1 C3 136.90(10) . . ?
C10 Th1 C3 113.32(10) . . ?
C2 Th1 C3 29.00(10) . . ?
C11 Th1 C3 85.83(10) . . ?
N1 Th1 C12 104.92(10) . . ?
C9 Th1 C12 120.70(12) . . ?
C1 Th1 C12 121.73(11) . . ?
N3 Th1 C12 139.50(10) . . ?
C19 Th1 C12 114.61(11) . . ?
N2 Th1 C12 63.02(10) . . ?
C10 Th1 C12 53.53(11) . . ?
C2 Th1 C12 103.52(10) . . ?
C11 Th1 C12 28.69(10) . . ?
C3 Th1 C12 74.59(10) . . ?
N1 Th1 C20 160.84(11) . . ?
C9 Th1 C20 146.46(12) . . ?
C1 Th1 C20 127.81(11) . . ?
N3 Th1 C20 53.22(10) . . ?
C19 Th1 C20 29.57(11) . . ?
N2 Th1 C20 81.17(10) . . ?
C10 Th1 C20 110.43(11) . . ?
C2 Th1 C20 108.79(10) . . ?
C11 Th1 C20 110.32(10) . . ?
C3 Th1 C20 105.46(10) . . ?
C12 Th1 C20 87.67(10) . . ?
C10 N2 C17 115.8(3) . . ?
C10 N2 C18 110.7(3) . . ?
C17 N2 C18 109.0(3) . . ?
C10 N2 Th1 73.92(18) . . ?
C17 N2 Th1 141.0(2) . . ?
C18 N2 Th1 101.1(2) . . ?
C1 N1 C8 117.7(3) . . ?
C1 N1 C9 106.9(3) . . ?
C8 N1 C9 118.1(3) . . ?
C1 N1 Th1 78.26(19) . . ?
C8 N1 Th1 150.0(3) . . ?
C9 N1 Th1 76.10(19) . . ?
C19 N3 C27 116.1(3) . . ?
C19 N3 C26 109.8(3) . . ?
C27 N3 C26 108.7(3) . . ?
C19 N3 Th1 73.93(19) . . ?
C27 N3 Th1 138.6(2) . . ?
C26 N3 Th1 104.1(2) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 C7 121.0(3) . . ?
C3 C2 C7 115.9(3) . . ?
C1 C2 Th1 64.5(2) . . ?
C3 C2 Th1 76.1(2) . . ?
C7 C2 Th1 124.0(2) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C2 C1 N1 120.0(3) . . ?
C2 C1 Th1 86.0(2) . . ?
N1 C1 Th1 68.68(18) . . ?
C2 C1 H1 119.9 . . ?
N1 C1 H1 119.9 . . ?
Th1 C1 H1 119.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 Th1 123.0(2) . . ?
C2 C3 Th1 74.9(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
Th1 C3 H3 73.4 . . ?
C20 C19 N3 118.7(3) . . ?
C20 C19 Th1 86.9(2) . . ?
N3 C19 Th1 73.76(19) . . ?
C20 C19 H19 120.0 . . ?
N3 C19 H19 120.0 . . ?
Th1 C19 H19 120.0 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C20 C25 116.3(3) . . ?
C21 C20 C19 124.1(3) . . ?
C25 C20 C19 119.0(3) . . ?
C21 C20 Th1 77.9(2) . . ?
C25 C20 Th1 126.7(2) . . ?
C19 C20 Th1 63.6(2) . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 Th1 126.1(3) . . ?
C20 C21 Th1 74.1(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
Th1 C21 H21 71.5 . . ?
C24 C25 C20 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C10 C11 C12 123.6(3) . . ?
C10 C11 C16 119.4(3) . . ?
C12 C11 C16 116.3(3) . . ?
C10 C11 Th1 66.11(19) . . ?
C12 C11 Th1 77.7(2) . . ?
C16 C11 Th1 122.3(2) . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C11 C10 N2 118.0(3) . . ?
C11 C10 Th1 84.4(2) . . ?
N2 C10 Th1 73.92(18) . . ?
C11 C10 H10 120.6 . . ?
N2 C10 H10 120.6 . . ?
Th1 C10 H10 120.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C15 C16 C11 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 Th1 124.7(3) . . ?
C11 C12 Th1 73.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
Th1 C12 H12 73.1 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N1 C9 Th1 69.36(19) . . ?
N1 C9 H9A 116.7 . . ?
Th1 C9 H9A 116.7 . . ?
N1 C9 H9B 116.7 . . ?
Th1 C9 H9B 116.7 . . ?
H9A C9 H9B 113.7 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C3 C2 C1 N1 10.3(5) . . . . ?
C7 C2 C1 N1 178.5(3) . . . . ?
Th1 C2 C1 N1 62.5(3) . . . . ?
C3 C2 C1 Th1 -52.2(3) . . . . ?
C7 C2 C1 Th1 115.9(3) . . . . ?
C8 N1 C1 C2 81.0(4) . . . . ?
C9 N1 C1 C2 -143.2(3) . . . . ?
Th1 N1 C1 C2 -71.8(3) . . . . ?
C8 N1 C1 Th1 152.9(3) . . . . ?
C9 N1 C1 Th1 -71.4(2) . . . . ?
C1 C2 C3 C4 167.0(3) . . . . ?
C7 C2 C3 C4 -1.7(5) . . . . ?
Th1 C2 C3 C4 119.7(3) . . . . ?
C1 C2 C3 Th1 47.3(3) . . . . ?
C7 C2 C3 Th1 -121.4(3) . . . . ?
C27 N3 C19 C20 59.7(4) . . . . ?
C26 N3 C19 C20 -176.6(3) . . . . ?
Th1 N3 C19 C20 -77.0(3) . . . . ?
C27 N3 C19 Th1 136.8(3) . . . . ?
C26 N3 C19 Th1 -99.6(3) . . . . ?
N3 C19 C20 C21 17.8(5) . . . . ?
Th1 C19 C20 C21 -51.7(4) . . . . ?
N3 C19 C20 C25 -171.3(3) . . . . ?
Th1 C19 C20 C25 119.2(3) . . . . ?
N3 C19 C20 Th1 69.5(3) . . . . ?
C23 C22 C21 C20 0.6(6) . . . . ?
C23 C22 C21 Th1 92.7(4) . . . . ?
C25 C20 C21 C22 -2.3(5) . . . . ?
C19 C20 C21 C22 168.9(3) . . . . ?
Th1 C20 C21 C22 122.9(3) . . . . ?
C25 C20 C21 Th1 -125.2(3) . . . . ?
C19 C20 C21 Th1 46.0(3) . . . . ?
C21 C20 C25 C24 2.6(5) . . . . ?
C19 C20 C25 C24 -169.0(4) . . . . ?
Th1 C20 C25 C24 -91.8(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C12 C11 C10 N2 13.5(5) . . . . ?
C16 C11 C10 N2 -176.7(3) . . . . ?
Th1 C11 C10 N2 68.4(3) . . . . ?
C12 C11 C10 Th1 -54.9(3) . . . . ?
C16 C11 C10 Th1 114.9(3) . . . . ?
C17 N2 C10 C11 64.9(4) . . . . ?
C18 N2 C10 C11 -170.5(3) . . . . ?
Th1 N2 C10 C11 -74.4(3) . . . . ?
C17 N2 C10 Th1 139.3(3) . . . . ?
C18 N2 C10 Th1 -96.0(3) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C16 C15 C14 C13 -0.2(6) . . . . ?
C1 C2 C7 C6 -166.8(4) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
Th1 C2 C7 C6 -88.4(4) . . . . ?
C6 C5 C4 C3 2.0(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
Th1 C3 C4 C5 90.9(4) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C10 C11 C16 C15 -170.2(4) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
Th1 C11 C16 C15 -91.3(4) . . . . ?
C14 C13 C12 C11 -1.9(6) . . . . ?
C14 C13 C12 Th1 88.7(4) . . . . ?
C10 C11 C12 C13 171.0(4) . . . . ?
C16 C11 C12 C13 1.0(5) . . . . ?
Th1 C11 C12 C13 121.0(3) . . . . ?
C10 C11 C12 Th1 50.0(3) . . . . ?
C16 C11 C12 Th1 -120.1(3) . . . . ?
C2 C7 C6 C5 -0.4(6) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C20 C25 C24 C23 -1.2(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C1 N1 C9 Th1 72.9(2) . . . . ?
C8 N1 C9 Th1 -151.5(3) . . . . ?

_refine_diff_density_max         3.123
_refine_diff_density_min         -2.346
_refine_diff_density_rms         0.143

_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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1507962'
_audit_update_record             
;
2016-10-04 deposited with the CCDC.
2016-11-10 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         'C104 H108 O S8 Th, C7 H8'
_chemical_formula_sum            'C111 H116 O S8 Th'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1954.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.983(6)
_cell_length_b                   25.115(11)
_cell_length_c                   27.353(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.488(6)
_cell_angle_gamma                90
_cell_volume                     10284(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6560
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      19.8
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             4032
_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    1.658
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_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_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90946
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.101
_diffrn_reflns_theta_max         24.141
_diffrn_reflns_theta_full        24.141
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16297
_reflns_number_gt                11295
_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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          
;
 Contribution of disordered solvent believed to be 1.5 toluene
 per molecule calculated using SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+89.5911P] 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         16297
_refine_ls_number_parameters     1115
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.27210(3) 0.19894(2) 0.30561(2) 0.03346(11) Uani 1 1 d . . . . .
S1 S 0.18770(15) 0.29185(10) 0.34687(8) 0.0359(6) Uani 1 1 d . . . . .
O1 O 0.4440(3) 0.1907(2) 0.30636(18) 0.0236(12) Uani 1 1 d . . . . .
C1 C 0.2624(5) 0.2920(3) 0.3939(3) 0.028(2) Uani 1 1 d . . . . .
S2 S 0.34022(15) 0.24324(8) 0.39924(8) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.2628(6) 0.3342(3) 0.4331(3) 0.025(2) Uani 1 1 d . . . . .
S3 S 0.17587(14) 0.15012(8) 0.38757(8) 0.0259(5) Uani 1 1 d . . . . .
C3 C 0.1819(6) 0.3453(3) 0.4560(3) 0.029(2) Uani 1 1 d . . . . .
S4 S 0.32789(14) 0.09597(8) 0.34628(7) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.1832(7) 0.3826(4) 0.4936(3) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.1298 0.3900 0.5099 0.053 Uiso 1 1 calc R U . . .
S5 S 0.15756(14) 0.11530(9) 0.26416(8) 0.0310(5) Uani 1 1 d . . . . .
C5 C 0.2603(7) 0.4089(4) 0.5076(3) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.2600 0.4340 0.5336 0.061 Uiso 1 1 calc R U . . .
S6 S 0.31216(14) 0.15074(8) 0.21138(7) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.3378(7) 0.3993(4) 0.4842(3) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.3901 0.4188 0.4935 0.048 Uiso 1 1 calc R U . . .
S7 S 0.18131(15) 0.25732(8) 0.22287(8) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.3413(6) 0.3615(3) 0.4472(3) 0.027(2) Uani 1 1 d . . . . .
S8 S 0.35299(14) 0.29373(8) 0.26553(7) 0.0279(5) Uani 1 1 d . . . . .
C8 C 0.4281(5) 0.3559(3) 0.4222(3) 0.0252(19) Uani 1 1 d . . . . .
C9 C 0.4400(6) 0.3810(3) 0.3778(3) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.5222(7) 0.3787(3) 0.3568(3) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.5299 0.3966 0.3267 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5932(7) 0.3511(4) 0.3780(4) 0.041(2) Uani 1 1 d . . . . .
C12 C 0.5808(6) 0.3264(3) 0.4228(3) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.6288 0.3072 0.4383 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4994(6) 0.3293(3) 0.4454(3) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.3656(7) 0.4116(4) 0.3525(3) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.3893 0.4328 0.3260 0.069 Uiso 1 1 calc R U . . .
H14B H 0.3381 0.4352 0.3760 0.069 Uiso 1 1 calc R U . . .
H14C H 0.3206 0.3867 0.3389 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6829(7) 0.3484(4) 0.3545(4) 0.062(3) Uani 1 1 d . . . . .
H15A H 0.7309 0.3484 0.3801 0.092 Uiso 1 1 calc R U . . .
H15B H 0.6897 0.3794 0.3332 0.092 Uiso 1 1 calc R U . . .
H15C H 0.6863 0.3158 0.3351 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4902(6) 0.3043(4) 0.4949(3) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.4849 0.3323 0.5196 0.056 Uiso 1 1 calc R U . . .
H16B H 0.5430 0.2825 0.5030 0.056 Uiso 1 1 calc R U . . .
H16C H 0.4367 0.2818 0.4943 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0956(6) 0.3174(4) 0.4441(3) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.0291(6) 0.3438(4) 0.4156(3) 0.043(3) Uani 1 1 d . . . . .
C19 C -0.0470(8) 0.3150(5) 0.4004(5) 0.078(4) Uani 1 1 d . . . . .
H19 H -0.0919 0.3323 0.3806 0.094 Uiso 1 1 calc R U . . .
C20 C -0.0594(8) 0.2619(6) 0.4132(6) 0.113(7) Uani 1 1 d . . . . .
C21 C 0.0046(7) 0.2389(5) 0.4445(5) 0.093(5) Uani 1 1 d . . . . .
H21 H -0.0047 0.2036 0.4555 0.112 Uiso 1 1 calc R U . . .
C22 C 0.0821(7) 0.2653(4) 0.4606(4) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.0434(6) 0.3995(4) 0.3975(3) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.0555 0.4232 0.4255 0.068 Uiso 1 1 calc R U . . .
H23B H -0.0103 0.4116 0.3791 0.068 Uiso 1 1 calc R U . . .
H23C H 0.0943 0.3999 0.3762 0.068 Uiso 1 1 calc R U . . .
C24 C -0.1391(10) 0.2297(7) 0.3920(8) 0.176(11) Uani 1 1 d . . . . .
H24A H -0.1174 0.2015 0.3707 0.264 Uiso 1 1 calc R U . . .
H24B H -0.1794 0.2533 0.3730 0.264 Uiso 1 1 calc R U . . .
H24C H -0.1712 0.2136 0.4187 0.264 Uiso 1 1 calc R U . . .
C25 C 0.1514(6) 0.2391(4) 0.4948(3) 0.042(3) Uani 1 1 d . . . . .
H25A H 0.2044 0.2303 0.4766 0.062 Uiso 1 1 calc R U . . .
H25B H 0.1264 0.2064 0.5083 0.062 Uiso 1 1 calc R U . . .
H25C H 0.1681 0.2636 0.5215 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2508(5) 0.1000(3) 0.3894(3) 0.0211(18) Uani 1 1 d . . . . .
C27 C 0.2504(5) 0.0590(3) 0.4290(3) 0.0175(17) Uani 1 1 d . . . . .
C28 C 0.1715(5) 0.0318(3) 0.4408(3) 0.0220(18) Uani 1 1 d . . . . .
C29 C 0.1767(6) -0.0075(3) 0.4768(3) 0.026(2) Uani 1 1 d . . . . .
H29 H 0.1237 -0.0255 0.4852 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2560(5) -0.0209(3) 0.5004(3) 0.0246(19) Uani 1 1 d . . . . .
H30 H 0.2584 -0.0490 0.5237 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3318(6) 0.0068(3) 0.4901(3) 0.025(2) Uani 1 1 d . . . . .
H31 H 0.3861 -0.0011 0.5079 0.030 Uiso 1 1 calc R U . . .
C32 C 0.3313(5) 0.0463(3) 0.4542(3) 0.0226(19) Uani 1 1 d . . . . .
C33 C 0.4168(5) 0.0751(3) 0.4490(3) 0.0209(18) Uani 1 1 d . . . . .
C34 C 0.4305(5) 0.1252(3) 0.4711(3) 0.0231(19) Uani 1 1 d . . . . .
C35 C 0.5113(6) 0.1513(3) 0.4661(3) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.5195 0.1855 0.4804 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5797(5) 0.1294(3) 0.4411(3) 0.0256(19) Uani 1 1 d . . . . .
C37 C 0.5665(6) 0.0794(3) 0.4201(3) 0.028(2) Uani 1 1 d . . . . .
H37 H 0.6132 0.0638 0.4026 0.034 Uiso 1 1 calc R U . . .
C38 C 0.4881(5) 0.0520(3) 0.4241(3) 0.0225(19) Uani 1 1 d . . . . .
C39 C 0.3582(5) 0.1511(3) 0.4990(3) 0.027(2) Uani 1 1 d . . . . .
H39A H 0.3829 0.1817 0.5172 0.041 Uiso 1 1 calc R U . . .
H39B H 0.3343 0.1253 0.5220 0.041 Uiso 1 1 calc R U . . .
H39C H 0.3102 0.1630 0.4761 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6671(6) 0.1594(3) 0.4373(3) 0.037(2) Uani 1 1 d . . . . .
H40A H 0.6548 0.1975 0.4331 0.056 Uiso 1 1 calc R U . . .
H40B H 0.6986 0.1462 0.4091 0.056 Uiso 1 1 calc R U . . .
H40C H 0.7043 0.1539 0.4672 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4774(6) -0.0021(3) 0.4018(3) 0.032(2) Uani 1 1 d . . . . .
H41A H 0.5265 -0.0087 0.3800 0.048 Uiso 1 1 calc R U . . .
H41B H 0.4203 -0.0039 0.3830 0.048 Uiso 1 1 calc R U . . .
H41C H 0.4785 -0.0290 0.4277 0.048 Uiso 1 1 calc R U . . .
C42 C 0.0823(5) 0.0414(3) 0.4166(3) 0.0216(18) Uani 1 1 d . . . . .
C43 C 0.0177(6) 0.0697(3) 0.4417(3) 0.0252(19) Uani 1 1 d . . . . .
C44 C -0.0673(6) 0.0763(3) 0.4201(3) 0.030(2) Uani 1 1 d . . . . .
H44 H -0.1108 0.0955 0.4371 0.036 Uiso 1 1 calc R U . . .
C45 C -0.0900(6) 0.0554(3) 0.3746(3) 0.031(2) Uani 1 1 d . . . . .
C46 C -0.0275(5) 0.0261(3) 0.3517(3) 0.026(2) Uani 1 1 d . . . . .
H46 H -0.0439 0.0100 0.3212 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0592(6) 0.0187(3) 0.3711(3) 0.0243(19) Uani 1 1 d . . . . .
C48 C 0.0394(6) 0.0912(4) 0.4925(3) 0.036(2) Uani 1 1 d . . . . .
H48A H 0.0508 0.0614 0.5152 0.055 Uiso 1 1 calc R U . . .
H48B H -0.0111 0.1122 0.5034 0.055 Uiso 1 1 calc R U . . .
H48C H 0.0926 0.1138 0.4919 0.055 Uiso 1 1 calc R U . . .
C49 C -0.1831(6) 0.0640(4) 0.3509(3) 0.040(2) Uani 1 1 d . . . . .
H49A H -0.1904 0.0418 0.3216 0.060 Uiso 1 1 calc R U . . .
H49B H -0.1905 0.1016 0.3418 0.060 Uiso 1 1 calc R U . . .
H49C H -0.2283 0.0542 0.3742 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1253(6) -0.0144(3) 0.3443(3) 0.034(2) Uani 1 1 d . . . . .
H50A H 0.1368 -0.0477 0.3622 0.050 Uiso 1 1 calc R U . . .
H50B H 0.1813 0.0055 0.3421 0.050 Uiso 1 1 calc R U . . .
H50C H 0.1009 -0.0224 0.3113 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2246(5) 0.1100(3) 0.2161(3) 0.0214(18) Uani 1 1 d . . . . .
C52 C 0.2046(5) 0.0691(3) 0.1769(3) 0.0234(19) Uani 1 1 d . . . . .
C53 C 0.1190(6) 0.0672(3) 0.1534(3) 0.032(2) Uani 1 1 d . . . . .
C54 C 0.1032(7) 0.0297(4) 0.1166(3) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.0464 0.0287 0.0998 0.046 Uiso 1 1 calc R U . . .
C55 C 0.1672(7) -0.0055(4) 0.1042(3) 0.040(2) Uani 1 1 d . . . . .
H55 H 0.1547 -0.0312 0.0794 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2493(6) -0.0039(3) 0.1274(3) 0.034(2) Uani 1 1 d . . . . .
H56 H 0.2934 -0.0287 0.1181 0.041 Uiso 1 1 calc R U . . .
C57 C 0.2712(5) 0.0326(3) 0.1644(3) 0.0237(19) Uani 1 1 d . . . . .
C58 C 0.3621(6) 0.0312(3) 0.1884(3) 0.026(2) Uani 1 1 d . . . . .
C59 C 0.3749(6) 0.0067(3) 0.2343(3) 0.030(2) Uani 1 1 d . . . . .
C60 C 0.4607(6) 0.0037(3) 0.2549(3) 0.032(2) Uani 1 1 d . . . . .
H60 H 0.4693 -0.0121 0.2863 0.038 Uiso 1 1 calc R U . . .
C61 C 0.5344(6) 0.0227(4) 0.2319(3) 0.038(2) Uani 1 1 d . . . . .
C62 C 0.5211(6) 0.0459(4) 0.1865(3) 0.038(2) Uani 1 1 d . . . . .
H62 H 0.5711 0.0594 0.1703 0.045 Uiso 1 1 calc R U . . .
C63 C 0.4359(6) 0.0502(3) 0.1636(3) 0.033(2) Uani 1 1 d . . . . .
C64 C 0.2985(6) -0.0166(4) 0.2604(3) 0.037(2) Uani 1 1 d . . . . .
H64A H 0.3205 -0.0322 0.2915 0.056 Uiso 1 1 calc R U . . .
H64B H 0.2698 -0.0443 0.2400 0.056 Uiso 1 1 calc R U . . .
H64C H 0.2549 0.0114 0.2668 0.056 Uiso 1 1 calc R U . . .
C65 C 0.6267(6) 0.0177(4) 0.2553(4) 0.053(3) Uani 1 1 d . . . . .
H65A H 0.6420 -0.0200 0.2592 0.079 Uiso 1 1 calc R U . . .
H65B H 0.6285 0.0351 0.2874 0.079 Uiso 1 1 calc R U . . .
H65C H 0.6699 0.0348 0.2344 0.079 Uiso 1 1 calc R U . . .
C66 C 0.4207(7) 0.0755(4) 0.1140(3) 0.051(3) Uani 1 1 d . . . . .
H66A H 0.3999 0.0485 0.0903 0.077 Uiso 1 1 calc R U . . .
H66B H 0.4769 0.0910 0.1035 0.077 Uiso 1 1 calc R U . . .
H66C H 0.3756 0.1036 0.1159 0.077 Uiso 1 1 calc R U . . .
C67 C 0.0459(6) 0.1043(3) 0.1659(4) 0.040(2) Uani 1 1 d . . . . .
C68 C -0.0224(7) 0.0866(4) 0.1961(4) 0.053(3) Uani 1 1 d . . . . .
C69 C -0.0834(8) 0.1223(5) 0.2136(6) 0.096(5) Uani 1 1 d . . . . .
H69 H -0.1278 0.1100 0.2347 0.115 Uiso 1 1 calc R U . . .
C70 C -0.0811(8) 0.1755(5) 0.2011(7) 0.111(6) Uani 1 1 d . . . . .
C71 C -0.0198(8) 0.1923(4) 0.1678(6) 0.097(5) Uani 1 1 d . . . . .
H71 H -0.0213 0.2281 0.1565 0.116 Uiso 1 1 calc R U . . .
C72 C 0.0451(7) 0.1567(4) 0.1505(4) 0.051(3) Uani 1 1 d . . . . .
C73 C -0.0249(6) 0.0295(4) 0.2109(4) 0.048(3) Uani 1 1 d . . . . .
H73A H -0.0716 0.0243 0.2344 0.071 Uiso 1 1 calc R U . . .
H73B H 0.0331 0.0193 0.2261 0.071 Uiso 1 1 calc R U . . .
H73C H -0.0378 0.0073 0.1820 0.071 Uiso 1 1 calc R U . . .
C74 C -0.1391(9) 0.2150(6) 0.2300(6) 0.118(6) Uani 1 1 d . U . . .
H74A H -0.1008 0.2348 0.2537 0.177 Uiso 1 1 calc R U . . .
H74B H -0.1842 0.1951 0.2474 0.177 Uiso 1 1 calc R U . . .
H74C H -0.1689 0.2401 0.2072 0.177 Uiso 1 1 calc R U . . .
C75 C 0.1117(7) 0.1762(4) 0.1145(4) 0.054(3) Uani 1 1 d . . . . .
H75A H 0.1717 0.1765 0.1302 0.081 Uiso 1 1 calc R U . . .
H75B H 0.0955 0.2123 0.1038 0.081 Uiso 1 1 calc R U . . .
H75C H 0.1109 0.1524 0.0861 0.081 Uiso 1 1 calc R U . . .
C76 C 0.2689(5) 0.2982(3) 0.2219(3) 0.0259(19) Uani 1 1 d . . . . .
C77 C 0.2769(6) 0.3405(3) 0.1840(3) 0.0250(19) Uani 1 1 d . . . . .
C78 C 0.2064(6) 0.3759(3) 0.1727(3) 0.026(2) Uani 1 1 d . . . . .
C79 C 0.2195(6) 0.4177(3) 0.1400(3) 0.033(2) Uani 1 1 d . . . . .
H79 H 0.1725 0.4423 0.1328 0.040 Uiso 1 1 calc R U . . .
C80 C 0.3011(6) 0.4237(3) 0.1180(3) 0.033(2) Uani 1 1 d . . . . .
H80 H 0.3107 0.4533 0.0972 0.040 Uiso 1 1 calc R U . . .
C81 C 0.3663(6) 0.3874(3) 0.1261(3) 0.031(2) Uani 1 1 d . . . . .
H81 H 0.4199 0.3906 0.1090 0.038 Uiso 1 1 calc R U . . .
C82 C 0.3578(6) 0.3454(3) 0.1587(3) 0.028(2) Uani 1 1 d . . . . .
C83 C 0.4297(6) 0.3043(3) 0.1605(3) 0.030(2) Uani 1 1 d . . . . .
C84 C 0.4152(6) 0.2567(3) 0.1343(3) 0.032(2) Uani 1 1 d . . . . .
C85 C 0.4837(7) 0.2188(4) 0.1352(4) 0.046(3) Uani 1 1 d . . . . .
H85 H 0.4737 0.1861 0.1185 0.055 Uiso 1 1 calc R U . . .
C86 C 0.5651(7) 0.2271(4) 0.1594(4) 0.052(3) Uani 1 1 d . . . . .
C87 C 0.5790(7) 0.2749(4) 0.1832(4) 0.047(3) Uani 1 1 d . . . . .
H87 H 0.6354 0.2815 0.1993 0.056 Uiso 1 1 calc R U . . .
C88 C 0.5127(6) 0.3140(3) 0.1843(3) 0.035(2) Uani 1 1 d . . . . .
C89 C 0.3277(6) 0.2462(3) 0.1072(3) 0.035(2) Uani 1 1 d . . . . .
H89A H 0.2807 0.2417 0.1307 0.053 Uiso 1 1 calc R U . . .
H89B H 0.3324 0.2137 0.0876 0.053 Uiso 1 1 calc R U . . .
H89C H 0.3128 0.2763 0.0856 0.053 Uiso 1 1 calc R U . . .
C90 C 0.6375(8) 0.1847(5) 0.1581(5) 0.078(4) Uani 1 1 d . . . . .
H90A H 0.6935 0.2010 0.1484 0.117 Uiso 1 1 calc R U . . .
H90B H 0.6193 0.1571 0.1344 0.117 Uiso 1 1 calc R U . . .
H90C H 0.6463 0.1687 0.1906 0.117 Uiso 1 1 calc R U . . .
C91 C 0.5322(6) 0.3657(4) 0.2112(3) 0.041(2) Uani 1 1 d . . . . .
H91A H 0.5343 0.3949 0.1876 0.061 Uiso 1 1 calc R U . . .
H91B H 0.5898 0.3629 0.2294 0.061 Uiso 1 1 calc R U . . .
H91C H 0.4850 0.3726 0.2341 0.061 Uiso 1 1 calc R U . . .
C92 C 0.1163(6) 0.3722(3) 0.1933(3) 0.028(2) Uani 1 1 d . . . . .
C93 C 0.0463(6) 0.3507(3) 0.1641(3) 0.029(2) Uani 1 1 d . . . . .
C94 C -0.0380(6) 0.3476(3) 0.1830(3) 0.037(2) Uani 1 1 d . . . . .
H94 H -0.0858 0.3328 0.1635 0.044 Uiso 1 1 calc R U . . .
C95 C -0.0542(6) 0.3657(3) 0.2301(4) 0.037(2) Uani 1 1 d . . . . .
C96 C 0.0149(6) 0.3887(3) 0.2570(3) 0.034(2) Uani 1 1 d . . . . .
H96 H 0.0038 0.4030 0.2883 0.041 Uiso 1 1 calc R U . . .
C97 C 0.1014(6) 0.3919(3) 0.2396(3) 0.030(2) Uani 1 1 d . . . . .
C98 C 0.0627(7) 0.3305(4) 0.1135(3) 0.044(3) Uani 1 1 d . . . . .
H98A H 0.0135 0.3070 0.1026 0.066 Uiso 1 1 calc R U . . .
H98B H 0.1190 0.3106 0.1140 0.066 Uiso 1 1 calc R U . . .
H98C H 0.0661 0.3607 0.0909 0.066 Uiso 1 1 calc R U . . .
C99 C -0.1475(7) 0.3619(4) 0.2505(4) 0.064(3) Uani 1 1 d . . . . .
H99A H -0.1553 0.3268 0.2654 0.095 Uiso 1 1 calc R U . . .
H99B H -0.1926 0.3669 0.2239 0.095 Uiso 1 1 calc R U . . .
H99C H -0.1544 0.3896 0.2753 0.095 Uiso 1 1 calc R U . . .
C100 C 0.1775(6) 0.4168(3) 0.2707(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.2262 0.3910 0.2752 0.059 Uiso 1 1 calc R U . . .
H10B H 0.1557 0.4269 0.3026 0.059 Uiso 1 1 calc R U . . .
H10C H 0.1994 0.4486 0.2541 0.059 Uiso 1 1 calc R U . . .
C101 C 0.5097(6) 0.2247(3) 0.3336(3) 0.037(2) Uani 1 1 d . . . . .
H10J H 0.5123 0.2154 0.3688 0.045 Uiso 1 1 calc R U . . .
H10K H 0.4932 0.2628 0.3302 0.045 Uiso 1 1 calc R U . . .
C102 C 0.5979(6) 0.2143(4) 0.3116(4) 0.046(3) Uani 1 1 d . . . . .
H10H H 0.6481 0.2202 0.3358 0.055 Uiso 1 1 calc R U . . .
H10I H 0.6062 0.2372 0.2827 0.055 Uiso 1 1 calc R U . . .
C103 C 0.5904(6) 0.1554(4) 0.2971(4) 0.047(3) Uani 1 1 d . . . . .
H10F H 0.6323 0.1463 0.2714 0.056 Uiso 1 1 calc R U . . .
H10G H 0.6016 0.1318 0.3257 0.056 Uiso 1 1 calc R U . . .
C104 C 0.4944(6) 0.1524(4) 0.2781(3) 0.041(2) Uani 1 1 d . . . . .
H10D H 0.4898 0.1614 0.2429 0.049 Uiso 1 1 calc R U . . .
H10E H 0.4706 0.1160 0.2824 0.049 Uiso 1 1 calc R U . . .
C105 C 0.7213(8) 0.1661(4) 0.5724(4) 0.055(3) Uani 1 1 d . . . . .
C106 C 0.6802(7) 0.2155(4) 0.5648(3) 0.049(3) Uani 1 1 d . . . . .
H106 H 0.6202 0.2206 0.5737 0.059 Uiso 1 1 calc R U . . .
C107 C 0.7271(9) 0.2573(5) 0.5440(4) 0.068(3) Uani 1 1 d . . . . .
H107 H 0.6998 0.2913 0.5404 0.081 Uiso 1 1 calc R U . . .
C108 C 0.8126(8) 0.2497(5) 0.5285(5) 0.072(4) Uani 1 1 d . . . . .
H108 H 0.8433 0.2771 0.5123 0.087 Uiso 1 1 calc R U . . .
C109 C 0.8522(7) 0.2004(5) 0.5375(5) 0.072(4) Uani 1 1 d . . . . .
H109 H 0.9118 0.1948 0.5283 0.087 Uiso 1 1 calc R U . . .
C110 C 0.8082(7) 0.1603(5) 0.5591(4) 0.054(3) Uani 1 1 d . . . . .
H110 H 0.8380 0.1274 0.5651 0.064 Uiso 1 1 calc R U . . .
C111 C 0.6728(10) 0.1223(5) 0.5946(5) 0.090(5) Uani 1 1 d . . . . .
H11A H 0.6913 0.0884 0.5804 0.135 Uiso 1 1 calc R U . . .
H11B H 0.6084 0.1272 0.5883 0.135 Uiso 1 1 calc R U . . .
H11C H 0.6862 0.1218 0.6300 0.135 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
Th1 O1 2.583(5) . ?
Th1 S1 2.906(3) . ?
Th1 S8 2.908(2) . ?
Th1 S5 2.911(2) . ?
Th1 S4 2.923(2) . ?
Th1 S6 2.933(2) . ?
Th1 S2 2.935(2) . ?
Th1 S7 2.976(2) . ?
Th1 S3 2.981(2) . ?
S1 C1 1.668(8) . ?
O1 C104 1.465(10) . ?
O1 C101 1.481(9) . ?
C1 C2 1.508(11) . ?
C1 S2 1.692(8) . ?
C2 C7 1.402(11) . ?
C2 C3 1.415(11) . ?
S3 C26 1.687(8) . ?
C3 C4 1.392(12) . ?
C3 C17 1.494(12) . ?
S4 C26 1.689(8) . ?
C4 C5 1.370(14) . ?
C4 H4 0.9500 . ?
S5 C51 1.693(8) . ?
C5 C6 1.372(13) . ?
C5 H5 0.9500 . ?
S6 C51 1.674(8) . ?
C6 C7 1.390(11) . ?
C6 H6 0.9500 . ?
S7 C76 1.667(8) . ?
C7 C8 1.503(12) . ?
S8 C76 1.702(8) . ?
C8 C9 1.388(11) . ?
C8 C13 1.389(11) . ?
C9 C10 1.382(13) . ?
C9 C14 1.498(12) . ?
C10 C11 1.377(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(13) . ?
C11 C15 1.516(13) . ?
C12 C13 1.392(12) . ?
C12 H12 0.9500 . ?
C13 C16 1.505(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.401(13) . ?
C17 C18 1.404(12) . ?
C18 C19 1.397(15) . ?
C18 C23 1.503(13) . ?
C19 C20 1.394(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(15) . ?
C20 C24 1.536(18) . ?
C21 C22 1.391(15) . ?
C21 H21 0.9500 . ?
C22 C25 1.518(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.493(10) . ?
C27 C32 1.407(10) . ?
C27 C28 1.415(10) . ?
C28 C29 1.394(10) . ?
C28 C42 1.485(11) . ?
C29 C30 1.369(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.483(11) . ?
C33 C34 1.408(11) . ?
C33 C38 1.417(11) . ?
C34 C35 1.388(11) . ?
C34 C39 1.500(11) . ?
C35 C36 1.370(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(11) . ?
C36 C40 1.519(11) . ?
C37 C38 1.370(11) . ?
C37 H37 0.9500 . ?
C38 C41 1.493(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.400(11) . ?
C42 C43 1.404(11) . ?
C43 C44 1.389(11) . ?
C43 C48 1.514(11) . ?
C44 C45 1.379(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.365(12) . ?
C45 C49 1.529(11) . ?
C46 C47 1.394(11) . ?
C46 H46 0.9500 . ?
C47 C50 1.507(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.506(11) . ?
C52 C57 1.407(11) . ?
C52 C53 1.411(11) . ?
C53 C54 1.389(12) . ?
C53 C67 1.489(13) . ?
C54 C55 1.359(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.487(11) . ?
C58 C63 1.404(11) . ?
C58 C59 1.405(11) . ?
C59 C60 1.383(12) . ?
C59 C64 1.495(12) . ?
C60 C61 1.380(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.376(12) . ?
C61 C65 1.504(12) . ?
C62 C63 1.401(12) . ?
C62 H62 0.9500 . ?
C63 C66 1.507(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.381(12) . ?
C67 C68 1.414(14) . ?
C68 C69 1.383(15) . ?
C68 C73 1.491(13) . ?
C69 C70 1.381(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(19) . ?
C70 C74 1.558(18) . ?
C71 C72 1.419(16) . ?
C71 H71 0.9500 . ?
C72 C75 1.514(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.492(11) . ?
C77 C78 1.405(11) . ?
C77 C82 1.428(12) . ?
C78 C79 1.399(11) . ?
C78 C92 1.489(12) . ?
C79 C80 1.394(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.348(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.391(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.490(12) . ?
C83 C88 1.400(12) . ?
C83 C84 1.407(12) . ?
C84 C85 1.398(12) . ?
C84 C89 1.502(12) . ?
C85 C86 1.379(14) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(14) . ?
C86 C90 1.522(13) . ?
C87 C88 1.397(12) . ?
C87 H87 0.9500 . ?
C88 C91 1.514(12) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C97 1.387(11) . ?
C92 C93 1.397(12) . ?
C93 C94 1.388(12) . ?
C93 C98 1.506(12) . ?
C94 C95 1.397(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.371(12) . ?
C95 C99 1.531(13) . ?
C96 C97 1.402(12) . ?
C96 H96 0.9500 . ?
C97 C100 1.526(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.499(13) . ?
C101 H10J 0.9900 . ?
C101 H10K 0.9900 . ?
C102 C103 1.534(13) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.511(12) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C105 C110 1.376(14) . ?
C105 C106 1.396(14) . ?
C105 C111 1.465(15) . ?
C106 C107 1.399(15) . ?
C106 H106 0.9500 . ?
C107 C108 1.380(16) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(16) . ?
C108 H108 0.9500 . ?
C109 C110 1.354(15) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 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
O1 Th1 S1 120.79(12) . . ?
O1 Th1 S8 68.70(12) . . ?
S1 Th1 S8 71.61(7) . . ?
O1 Th1 S5 121.07(12) . . ?
S1 Th1 S5 118.14(7) . . ?
S8 Th1 S5 133.82(6) . . ?
O1 Th1 S4 69.97(12) . . ?
S1 Th1 S4 133.22(7) . . ?
S8 Th1 S4 138.67(7) . . ?
S5 Th1 S4 70.36(7) . . ?
O1 Th1 S6 74.45(12) . . ?
S1 Th1 S6 141.43(6) . . ?
S8 Th1 S6 84.38(6) . . ?
S5 Th1 S6 59.97(6) . . ?
S4 Th1 S6 84.45(6) . . ?
O1 Th1 S2 73.41(12) . . ?
S1 Th1 S2 59.82(6) . . ?
S8 Th1 S2 83.32(6) . . ?
S5 Th1 S2 142.22(6) . . ?
S4 Th1 S2 85.43(6) . . ?
S6 Th1 S2 147.85(6) . . ?
O1 Th1 S7 117.92(12) . . ?
S1 Th1 S7 72.99(7) . . ?
S8 Th1 S7 59.61(6) . . ?
S5 Th1 S7 79.46(6) . . ?
S4 Th1 S7 147.05(6) . . ?
S6 Th1 S7 68.85(6) . . ?
S2 Th1 S7 127.38(6) . . ?
O1 Th1 S3 118.40(12) . . ?
S1 Th1 S3 78.78(7) . . ?
S8 Th1 S3 147.50(6) . . ?
S5 Th1 S3 72.54(6) . . ?
S4 Th1 S3 59.31(6) . . ?
S6 Th1 S3 127.96(6) . . ?
S2 Th1 S3 70.18(6) . . ?
S7 Th1 S3 123.67(6) . . ?
C1 S1 Th1 90.7(3) . . ?
C104 O1 C101 107.4(6) . . ?
C104 O1 Th1 125.8(5) . . ?
C101 O1 Th1 126.8(5) . . ?
C2 C1 S1 122.0(6) . . ?
C2 C1 S2 117.8(6) . . ?
S1 C1 S2 120.2(5) . . ?
C1 S2 Th1 89.2(3) . . ?
C7 C2 C3 120.4(8) . . ?
C7 C2 C1 121.1(7) . . ?
C3 C2 C1 118.5(8) . . ?
C26 S3 Th1 89.2(3) . . ?
C4 C3 C2 118.4(9) . . ?
C4 C3 C17 117.4(8) . . ?
C2 C3 C17 124.1(8) . . ?
C26 S4 Th1 91.2(3) . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C51 S5 Th1 90.0(3) . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C51 S6 Th1 89.6(3) . . ?
C5 C6 C7 121.3(9) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C76 S7 Th1 88.9(3) . . ?
C6 C7 C2 118.5(8) . . ?
C6 C7 C8 117.2(8) . . ?
C2 C7 C8 124.1(7) . . ?
C76 S8 Th1 90.6(3) . . ?
C9 C8 C13 119.5(8) . . ?
C9 C8 C7 120.2(7) . . ?
C13 C8 C7 120.0(7) . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 C14 119.3(8) . . ?
C8 C9 C14 121.0(8) . . ?
C11 C10 C9 122.2(9) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 117.7(9) . . ?
C10 C11 C15 121.8(9) . . ?
C12 C11 C15 120.5(10) . . ?
C13 C12 C11 121.3(9) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C8 C13 C12 119.6(8) . . ?
C8 C13 C16 120.9(8) . . ?
C12 C13 C16 119.5(8) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.6(9) . . ?
C22 C17 C3 120.2(8) . . ?
C18 C17 C3 119.2(8) . . ?
C19 C18 C17 118.2(9) . . ?
C19 C18 C23 120.6(9) . . ?
C17 C18 C23 120.9(9) . . ?
C20 C19 C18 122.4(10) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C19 117.3(12) . . ?
C21 C20 C24 121.4(12) . . ?
C19 C20 C24 121.2(11) . . ?
C20 C21 C22 122.9(11) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C17 118.3(9) . . ?
C21 C22 C25 121.7(9) . . ?
C17 C22 C25 119.9(9) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S3 120.8(6) . . ?
C27 C26 S4 119.3(6) . . ?
S3 C26 S4 119.9(4) . . ?
C32 C27 C28 119.2(7) . . ?
C32 C27 C26 118.8(7) . . ?
C28 C27 C26 122.0(7) . . ?
C29 C28 C27 118.9(7) . . ?
C29 C28 C42 116.8(7) . . ?
C27 C28 C42 124.3(7) . . ?
C30 C29 C28 121.8(8) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 121.7(8) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 119.0(7) . . ?
C31 C32 C33 115.9(7) . . ?
C27 C32 C33 124.8(7) . . ?
C34 C33 C38 118.3(7) . . ?
C34 C33 C32 120.4(7) . . ?
C38 C33 C32 121.2(7) . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 C39 119.9(7) . . ?
C33 C34 C39 120.7(7) . . ?
C36 C35 C34 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 118.2(8) . . ?
C35 C36 C40 120.1(8) . . ?
C37 C36 C40 121.7(8) . . ?
C38 C37 C36 121.8(8) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C33 119.9(7) . . ?
C37 C38 C41 120.1(8) . . ?
C33 C38 C41 120.0(7) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 119.4(7) . . ?
C47 C42 C28 121.0(7) . . ?
C43 C42 C28 119.4(7) . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 C48 120.3(8) . . ?
C42 C43 C48 120.2(8) . . ?
C45 C44 C43 121.5(8) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 118.3(8) . . ?
C46 C45 C49 120.9(8) . . ?
C44 C45 C49 120.9(8) . . ?
C45 C46 C47 122.9(8) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C42 118.4(7) . . ?
C46 C47 C50 120.7(7) . . ?
C42 C47 C50 120.9(7) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S6 119.6(6) . . ?
C52 C51 S5 120.1(6) . . ?
S6 C51 S5 120.4(5) . . ?
C57 C52 C53 120.5(7) . . ?
C57 C52 C51 119.8(7) . . ?
C53 C52 C51 119.8(7) . . ?
C54 C53 C52 118.4(9) . . ?
C54 C53 C67 119.1(8) . . ?
C52 C53 C67 122.5(8) . . ?
C55 C54 C53 121.4(9) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.9(9) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 122.5(9) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 H56 118.8 . . ?
C56 C57 C52 117.3(8) . . ?
C56 C57 C58 119.1(8) . . ?
C52 C57 C58 123.6(7) . . ?
C63 C58 C59 120.0(8) . . ?
C63 C58 C57 120.3(7) . . ?
C59 C58 C57 119.5(7) . . ?
C60 C59 C58 118.4(8) . . ?
C60 C59 C64 120.2(8) . . ?
C58 C59 C64 121.3(8) . . ?
C61 C60 C59 123.0(8) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C62 C61 C60 118.0(8) . . ?
C62 C61 C65 120.9(9) . . ?
C60 C61 C65 121.1(9) . . ?
C61 C62 C63 122.0(9) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C62 C63 C58 118.6(8) . . ?
C62 C63 C66 122.3(8) . . ?
C58 C63 C66 119.1(8) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 118.7(10) . . ?
C72 C67 C53 121.5(9) . . ?
C68 C67 C53 119.7(8) . . ?
C69 C68 C67 120.3(10) . . ?
C69 C68 C73 120.3(10) . . ?
C67 C68 C73 119.3(9) . . ?
C70 C69 C68 121.2(12) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C69 C70 C71 118.8(12) . . ?
C69 C70 C74 118.0(14) . . ?
C71 C70 C74 122.7(12) . . ?
C70 C71 C72 120.7(11) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 119.8(11) . . ?
C67 C72 C75 120.6(10) . . ?
C71 C72 C75 119.6(10) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 S7 122.5(6) . . ?
C77 C76 S8 117.0(6) . . ?
S7 C76 S8 120.5(5) . . ?
C78 C77 C82 119.0(7) . . ?
C78 C77 C76 121.4(7) . . ?
C82 C77 C76 119.6(7) . . ?
C79 C78 C77 119.4(8) . . ?
C79 C78 C92 116.3(8) . . ?
C77 C78 C92 124.2(7) . . ?
C80 C79 C78 120.5(8) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 119.9(8) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 122.2(9) . . ?
C80 C81 H81 118.9 . . ?
C82 C81 H81 118.9 . . ?
C81 C82 C77 118.6(8) . . ?
C81 C82 C83 117.4(8) . . ?
C77 C82 C83 123.6(7) . . ?
C88 C83 C84 119.9(8) . . ?
C88 C83 C82 121.5(8) . . ?
C84 C83 C82 118.5(8) . . ?
C85 C84 C83 118.3(9) . . ?
C85 C84 C89 120.9(8) . . ?
C83 C84 C89 120.8(8) . . ?
C86 C85 C84 122.6(9) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C87 C86 C85 118.2(10) . . ?
C87 C86 C90 121.9(11) . . ?
C85 C86 C90 119.9(11) . . ?
C86 C87 C88 121.9(10) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C87 C88 C83 119.1(9) . . ?
C87 C88 C91 119.4(9) . . ?
C83 C88 C91 121.5(8) . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97 C92 C93 120.8(8) . . ?
C97 C92 C78 120.5(8) . . ?
C93 C92 C78 118.6(7) . . ?
C94 C93 C92 118.8(8) . . ?
C94 C93 C98 120.7(8) . . ?
C92 C93 C98 120.5(8) . . ?
C93 C94 C95 121.5(8) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C96 C95 C94 118.3(9) . . ?
C96 C95 C99 120.8(9) . . ?
C94 C95 C99 120.9(9) . . ?
C95 C96 C97 122.0(9) . . ?
C95 C96 H96 119.0 . . ?
C97 C96 H96 119.0 . . ?
C92 C97 C96 118.5(8) . . ?
C92 C97 C100 120.6(8) . . ?
C96 C97 C100 120.9(8) . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O1 C101 C102 106.0(7) . . ?
O1 C101 H10J 110.5 . . ?
C102 C101 H10J 110.5 . . ?
O1 C101 H10K 110.5 . . ?
C102 C101 H10K 110.5 . . ?
H10J C101 H10K 108.7 . . ?
C101 C102 C103 102.5(8) . . ?
C101 C102 H10H 111.3 . . ?
C103 C102 H10H 111.3 . . ?
C101 C102 H10I 111.3 . . ?
C103 C102 H10I 111.3 . . ?
H10H C102 H10I 109.2 . . ?
C104 C103 C102 101.3(8) . . ?
C104 C103 H10F 111.5 . . ?
C102 C103 H10F 111.5 . . ?
C104 C103 H10G 111.5 . . ?
C102 C103 H10G 111.5 . . ?
H10F C103 H10G 109.3 . . ?
O1 C104 C103 106.8(7) . . ?
O1 C104 H10D 110.4 . . ?
C103 C104 H10D 110.4 . . ?
O1 C104 H10E 110.4 . . ?
C103 C104 H10E 110.4 . . ?
H10D C104 H10E 108.6 . . ?
C110 C105 C106 118.1(11) . . ?
C110 C105 C111 121.5(11) . . ?
C106 C105 C111 120.4(11) . . ?
C105 C106 C107 120.2(11) . . ?
C105 C106 H106 119.9 . . ?
C107 C106 H106 119.9 . . ?
C108 C107 C106 120.6(11) . . ?
C108 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C107 C108 C109 117.7(12) . . ?
C107 C108 H108 121.1 . . ?
C109 C108 H108 121.1 . . ?
C110 C109 C108 121.9(12) . . ?
C110 C109 H109 119.1 . . ?
C108 C109 H109 119.1 . . ?
C109 C110 C105 121.4(11) . . ?
C109 C110 H110 119.3 . . ?
C105 C110 H110 119.3 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 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 S1 C1 C2 177.5(6) . . . . ?
Th1 S1 C1 S2 -3.5(5) . . . . ?
C2 C1 S2 Th1 -177.5(6) . . . . ?
S1 C1 S2 Th1 3.4(5) . . . . ?
S1 C1 C2 C7 -130.0(7) . . . . ?
S2 C1 C2 C7 50.9(10) . . . . ?
S1 C1 C2 C3 50.8(10) . . . . ?
S2 C1 C2 C3 -128.2(7) . . . . ?
C7 C2 C3 C4 -1.8(12) . . . . ?
C1 C2 C3 C4 177.3(7) . . . . ?
C7 C2 C3 C17 -178.7(7) . . . . ?
C1 C2 C3 C17 0.5(12) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
C17 C3 C4 C5 178.4(9) . . . . ?
C3 C4 C5 C6 0.7(15) . . . . ?
C4 C5 C6 C7 -2.3(15) . . . . ?
C5 C6 C7 C2 1.8(13) . . . . ?
C5 C6 C7 C8 177.0(8) . . . . ?
C3 C2 C7 C6 0.3(12) . . . . ?
C1 C2 C7 C6 -178.9(7) . . . . ?
C3 C2 C7 C8 -174.5(7) . . . . ?
C1 C2 C7 C8 6.3(12) . . . . ?
C6 C7 C8 C9 -97.9(9) . . . . ?
C2 C7 C8 C9 76.9(10) . . . . ?
C6 C7 C8 C13 76.4(10) . . . . ?
C2 C7 C8 C13 -108.7(9) . . . . ?
C13 C8 C9 C10 1.0(12) . . . . ?
C7 C8 C9 C10 175.4(7) . . . . ?
C13 C8 C9 C14 -177.9(7) . . . . ?
C7 C8 C9 C14 -3.5(12) . . . . ?
C8 C9 C10 C11 1.3(13) . . . . ?
C14 C9 C10 C11 -179.7(8) . . . . ?
C9 C10 C11 C12 -1.8(13) . . . . ?
C9 C10 C11 C15 179.6(8) . . . . ?
C10 C11 C12 C13 0.1(13) . . . . ?
C15 C11 C12 C13 178.7(8) . . . . ?
C9 C8 C13 C12 -2.7(12) . . . . ?
C7 C8 C13 C12 -177.1(7) . . . . ?
C9 C8 C13 C16 176.5(7) . . . . ?
C7 C8 C13 C16 2.1(11) . . . . ?
C11 C12 C13 C8 2.2(12) . . . . ?
C11 C12 C13 C16 -177.1(8) . . . . ?
C4 C3 C17 C22 -101.9(10) . . . . ?
C2 C3 C17 C22 74.9(12) . . . . ?
C4 C3 C17 C18 79.2(11) . . . . ?
C2 C3 C17 C18 -103.9(10) . . . . ?
C22 C17 C18 C19 -5.8(15) . . . . ?
C3 C17 C18 C19 173.0(9) . . . . ?
C22 C17 C18 C23 -179.5(9) . . . . ?
C3 C17 C18 C23 -0.6(13) . . . . ?
C17 C18 C19 C20 1.1(19) . . . . ?
C23 C18 C19 C20 174.8(13) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C18 C19 C20 C24 -174.0(15) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C24 C20 C21 C22 173.4(16) . . . . ?
C20 C21 C22 C17 0(2) . . . . ?
C20 C21 C22 C25 -179.8(14) . . . . ?
C18 C17 C22 C21 5.4(16) . . . . ?
C3 C17 C22 C21 -173.5(10) . . . . ?
C18 C17 C22 C25 -174.9(9) . . . . ?
C3 C17 C22 C25 6.2(14) . . . . ?
Th1 S3 C26 C27 173.1(6) . . . . ?
Th1 S3 C26 S4 -6.5(4) . . . . ?
Th1 S4 C26 C27 -173.0(6) . . . . ?
Th1 S4 C26 S3 6.6(5) . . . . ?
S3 C26 C27 C32 -131.3(7) . . . . ?
S4 C26 C27 C32 48.4(9) . . . . ?
S3 C26 C27 C28 50.4(10) . . . . ?
S4 C26 C27 C28 -130.0(7) . . . . ?
C32 C27 C28 C29 -1.0(11) . . . . ?
C26 C27 C28 C29 177.3(7) . . . . ?
C32 C27 C28 C42 -179.6(7) . . . . ?
C26 C27 C28 C42 -1.2(12) . . . . ?
C27 C28 C29 C30 -0.8(12) . . . . ?
C42 C28 C29 C30 177.9(7) . . . . ?
C28 C29 C30 C31 3.1(12) . . . . ?
C29 C30 C31 C32 -3.6(12) . . . . ?
C30 C31 C32 C27 1.8(12) . . . . ?
C30 C31 C32 C33 176.6(7) . . . . ?
C28 C27 C32 C31 0.5(11) . . . . ?
C26 C27 C32 C31 -177.9(7) . . . . ?
C28 C27 C32 C33 -173.8(7) . . . . ?
C26 C27 C32 C33 7.9(11) . . . . ?
C31 C32 C33 C34 -98.6(9) . . . . ?
C27 C32 C33 C34 75.8(10) . . . . ?
C31 C32 C33 C38 77.9(9) . . . . ?
C27 C32 C33 C38 -107.7(9) . . . . ?
C38 C33 C34 C35 2.8(11) . . . . ?
C32 C33 C34 C35 179.4(7) . . . . ?
C38 C33 C34 C39 -178.5(7) . . . . ?
C32 C33 C34 C39 -1.8(11) . . . . ?
C33 C34 C35 C36 -1.5(12) . . . . ?
C39 C34 C35 C36 179.7(7) . . . . ?
C34 C35 C36 C37 0.3(12) . . . . ?
C34 C35 C36 C40 -179.3(7) . . . . ?
C35 C36 C37 C38 -0.4(11) . . . . ?
C40 C36 C37 C38 179.2(7) . . . . ?
C36 C37 C38 C33 1.7(11) . . . . ?
C36 C37 C38 C41 -178.8(7) . . . . ?
C34 C33 C38 C37 -2.9(10) . . . . ?
C32 C33 C38 C37 -179.5(7) . . . . ?
C34 C33 C38 C41 177.7(7) . . . . ?
C32 C33 C38 C41 1.0(10) . . . . ?
C29 C28 C42 C47 -98.4(9) . . . . ?
C27 C28 C42 C47 80.2(10) . . . . ?
C29 C28 C42 C43 76.0(9) . . . . ?
C27 C28 C42 C43 -105.4(9) . . . . ?
C47 C42 C43 C44 -2.1(11) . . . . ?
C28 C42 C43 C44 -176.6(7) . . . . ?
C47 C42 C43 C48 175.7(7) . . . . ?
C28 C42 C43 C48 1.1(11) . . . . ?
C42 C43 C44 C45 0.2(12) . . . . ?
C48 C43 C44 C45 -177.6(8) . . . . ?
C43 C44 C45 C46 2.6(12) . . . . ?
C43 C44 C45 C49 -178.7(8) . . . . ?
C44 C45 C46 C47 -3.5(12) . . . . ?
C49 C45 C46 C47 177.7(8) . . . . ?
C45 C46 C47 C42 1.6(12) . . . . ?
C45 C46 C47 C50 179.6(8) . . . . ?
C43 C42 C47 C46 1.2(11) . . . . ?
C28 C42 C47 C46 175.7(7) . . . . ?
C43 C42 C47 C50 -176.8(7) . . . . ?
C28 C42 C47 C50 -2.4(11) . . . . ?
Th1 S6 C51 C52 -178.3(6) . . . . ?
Th1 S6 C51 S5 2.8(4) . . . . ?
Th1 S5 C51 C52 178.3(6) . . . . ?
Th1 S5 C51 S6 -2.8(4) . . . . ?
S6 C51 C52 C57 55.1(9) . . . . ?
S5 C51 C52 C57 -126.0(7) . . . . ?
S6 C51 C52 C53 -125.8(7) . . . . ?
S5 C51 C52 C53 53.1(9) . . . . ?
C57 C52 C53 C54 -2.2(12) . . . . ?
C51 C52 C53 C54 178.7(7) . . . . ?
C57 C52 C53 C67 178.9(8) . . . . ?
C51 C52 C53 C67 -0.2(12) . . . . ?
C52 C53 C54 C55 1.9(13) . . . . ?
C67 C53 C54 C55 -179.2(8) . . . . ?
C53 C54 C55 C56 -1.1(14) . . . . ?
C54 C55 C56 C57 0.5(14) . . . . ?
C55 C56 C57 C52 -0.7(12) . . . . ?
C55 C56 C57 C58 179.2(8) . . . . ?
C53 C52 C57 C56 1.6(11) . . . . ?
C51 C52 C57 C56 -179.3(7) . . . . ?
C53 C52 C57 C58 -178.3(7) . . . . ?
C51 C52 C57 C58 0.8(11) . . . . ?
C56 C57 C58 C63 74.1(10) . . . . ?
C52 C57 C58 C63 -105.9(10) . . . . ?
C56 C57 C58 C59 -100.6(9) . . . . ?
C52 C57 C58 C59 79.3(10) . . . . ?
C63 C58 C59 C60 2.3(12) . . . . ?
C57 C58 C59 C60 177.1(7) . . . . ?
C63 C58 C59 C64 -176.5(8) . . . . ?
C57 C58 C59 C64 -1.7(12) . . . . ?
C58 C59 C60 C61 -1.3(12) . . . . ?
C64 C59 C60 C61 177.5(8) . . . . ?
C59 C60 C61 C62 0.4(13) . . . . ?
C59 C60 C61 C65 -178.9(8) . . . . ?
C60 C61 C62 C63 -0.5(14) . . . . ?
C65 C61 C62 C63 178.9(9) . . . . ?
C61 C62 C63 C58 1.4(14) . . . . ?
C61 C62 C63 C66 180.0(9) . . . . ?
C59 C58 C63 C62 -2.3(12) . . . . ?
C57 C58 C63 C62 -177.1(8) . . . . ?
C59 C58 C63 C66 179.1(8) . . . . ?
C57 C58 C63 C66 4.4(12) . . . . ?
C54 C53 C67 C72 -103.4(10) . . . . ?
C52 C53 C67 C72 75.5(12) . . . . ?
C54 C53 C67 C68 79.7(11) . . . . ?
C52 C53 C67 C68 -101.5(10) . . . . ?
C72 C67 C68 C69 -6.1(16) . . . . ?
C53 C67 C68 C69 170.9(11) . . . . ?
C72 C67 C68 C73 177.1(9) . . . . ?
C53 C67 C68 C73 -5.9(14) . . . . ?
C67 C68 C69 C70 2(2) . . . . ?
C73 C68 C69 C70 178.7(14) . . . . ?
C68 C69 C70 C71 4(3) . . . . ?
C68 C69 C70 C74 -168.1(14) . . . . ?
C69 C70 C71 C72 -6(2) . . . . ?
C74 C70 C71 C72 165.9(14) . . . . ?
C68 C67 C72 C71 4.2(15) . . . . ?
C53 C67 C72 C71 -172.7(10) . . . . ?
C68 C67 C72 C75 -174.3(9) . . . . ?
C53 C67 C72 C75 8.7(14) . . . . ?
C70 C71 C72 C67 2(2) . . . . ?
C70 C71 C72 C75 -179.6(13) . . . . ?
Th1 S7 C76 C77 175.2(6) . . . . ?
Th1 S7 C76 S8 -5.9(5) . . . . ?
Th1 S8 C76 C77 -175.0(6) . . . . ?
Th1 S8 C76 S7 6.0(5) . . . . ?
S7 C76 C77 C78 49.1(10) . . . . ?
S8 C76 C77 C78 -129.8(7) . . . . ?
S7 C76 C77 C82 -131.0(7) . . . . ?
S8 C76 C77 C82 50.1(9) . . . . ?
C82 C77 C78 C79 -5.4(11) . . . . ?
C76 C77 C78 C79 174.5(7) . . . . ?
C82 C77 C78 C92 174.6(7) . . . . ?
C76 C77 C78 C92 -5.4(12) . . . . ?
C77 C78 C79 C80 1.5(12) . . . . ?
C92 C78 C79 C80 -178.5(8) . . . . ?
C78 C79 C80 C81 3.5(13) . . . . ?
C79 C80 C81 C82 -4.5(13) . . . . ?
C80 C81 C82 C77 0.5(12) . . . . ?
C80 C81 C82 C83 173.2(8) . . . . ?
C78 C77 C82 C81 4.5(11) . . . . ?
C76 C77 C82 C81 -175.5(7) . . . . ?
C78 C77 C82 C83 -167.8(7) . . . . ?
C76 C77 C82 C83 12.3(12) . . . . ?
C81 C82 C83 C88 76.5(10) . . . . ?
C77 C82 C83 C88 -111.1(9) . . . . ?
C81 C82 C83 C84 -98.7(9) . . . . ?
C77 C82 C83 C84 73.7(10) . . . . ?
C88 C83 C84 C85 3.3(12) . . . . ?
C82 C83 C84 C85 178.6(7) . . . . ?
C88 C83 C84 C89 -178.1(7) . . . . ?
C82 C83 C84 C89 -2.9(11) . . . . ?
C83 C84 C85 C86 -1.9(13) . . . . ?
C89 C84 C85 C86 179.6(9) . . . . ?
C84 C85 C86 C87 -0.5(15) . . . . ?
C84 C85 C86 C90 -178.8(9) . . . . ?
C85 C86 C87 C88 1.6(14) . . . . ?
C90 C86 C87 C88 179.8(9) . . . . ?
C86 C87 C88 C83 -0.1(13) . . . . ?
C86 C87 C88 C91 179.8(9) . . . . ?
C84 C83 C88 C87 -2.4(12) . . . . ?
C82 C83 C88 C87 -177.5(8) . . . . ?
C84 C83 C88 C91 177.7(8) . . . . ?
C82 C83 C88 C91 2.6(12) . . . . ?
C79 C78 C92 C97 -99.1(9) . . . . ?
C77 C78 C92 C97 80.9(10) . . . . ?
C79 C78 C92 C93 78.0(10) . . . . ?
C77 C78 C92 C93 -102.0(9) . . . . ?
C97 C92 C93 C94 -2.4(12) . . . . ?
C78 C92 C93 C94 -179.5(7) . . . . ?
C97 C92 C93 C98 178.6(7) . . . . ?
C78 C92 C93 C98 1.6(11) . . . . ?
C92 C93 C94 C95 0.5(12) . . . . ?
C98 C93 C94 C95 179.4(8) . . . . ?
C93 C94 C95 C96 2.4(13) . . . . ?
C93 C94 C95 C99 -180.0(8) . . . . ?
C94 C95 C96 C97 -3.5(13) . . . . ?
C99 C95 C96 C97 178.9(8) . . . . ?
C93 C92 C97 C96 1.4(12) . . . . ?
C78 C92 C97 C96 178.4(7) . . . . ?
C93 C92 C97 C100 -178.2(7) . . . . ?
C78 C92 C97 C100 -1.2(11) . . . . ?
C95 C96 C97 C92 1.6(12) . . . . ?
C95 C96 C97 C100 -178.8(8) . . . . ?
C104 O1 C101 C102 13.3(9) . . . . ?
Th1 O1 C101 C102 -164.6(5) . . . . ?
O1 C101 C102 C103 -33.1(9) . . . . ?
C101 C102 C103 C104 39.5(9) . . . . ?
C101 O1 C104 C103 12.4(9) . . . . ?
Th1 O1 C104 C103 -169.7(5) . . . . ?
C102 C103 C104 O1 -32.2(9) . . . . ?
C110 C105 C106 C107 0.1(15) . . . . ?
C111 C105 C106 C107 179.5(11) . . . . ?
C105 C106 C107 C108 3.3(17) . . . . ?
C106 C107 C108 C109 -4.4(18) . . . . ?
C107 C108 C109 C110 2.3(19) . . . . ?
C108 C109 C110 C105 1.0(19) . . . . ?
C106 C105 C110 C109 -2.2(16) . . . . ?
C111 C105 C110 C109 178.4(11) . . . . ?

_refine_diff_density_max         2.518
_refine_diff_density_min         -3.797
_refine_diff_density_rms         0.124


_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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1507963'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-11-10 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         'C104 H108 O S8 U, 2(C7 H8)'
_chemical_formula_sum            'C118 H124 O S8 U'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         2052.67

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0040(12)
_cell_length_b                   25.0884(19)
_cell_length_c                   27.253(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5270(10)
_cell_angle_gamma                90
_cell_volume                     10248.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9229
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.796
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program TWINABS 
 Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'

_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            182322
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             27495
_reflns_number_gt                21671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          
;
 Refined as a 2-component twin.  Contribution of disordered solvent believed
 to be 1/2 toluene per molecue was calculated using SQUEEZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+50.7755P] 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         27495
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
U1 U 0.27999(2) 0.80198(2) 0.30679(2) 0.01227(6) Uani 1 1 d . . . . .
S1 S 0.15914(12) 0.87976(7) 0.26635(6) 0.0171(4) Uani 1 1 d . . . . .
S2 S 0.31487(12) 0.84781(6) 0.21299(6) 0.0158(3) Uani 1 1 d . . . . .
S3 S 0.18087(12) 0.74487(6) 0.22759(6) 0.0153(3) Uani 1 1 d . . . . .
S4 S 0.35386(12) 0.70766(7) 0.26767(6) 0.0167(4) Uani 1 1 d . . . . .
S5 S 0.18690(13) 0.71393(6) 0.34699(6) 0.0155(3) Uani 1 1 d . . . . .
S6 S 0.34262(12) 0.75902(7) 0.39953(6) 0.0148(3) Uani 1 1 d . . . . .
S7 S 0.17781(11) 0.84963(7) 0.38548(6) 0.0147(3) Uani 1 1 d . . . . .
S8 S 0.33136(12) 0.90333(7) 0.34557(6) 0.0152(3) Uani 1 1 d . . . . .
O1 O 0.4479(3) 0.80975(18) 0.3074(2) 0.0196(10) Uani 1 1 d . . . . .
C1 C 0.2241(5) 0.8872(2) 0.2178(2) 0.0133(12) Uani 1 1 d . . . . .
C1S C -0.1769(7) 0.9406(4) 0.0946(4) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.2038(5) 0.9287(3) 0.1785(3) 0.0194(16) Uani 1 1 d . . . . .
C2S C -0.1410(8) 0.8935(5) 0.0842(5) 0.060(3) Uani 1 1 d . . . . .
H2S H -0.1504 0.8637 0.1049 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2716(5) 0.9649(3) 0.1657(3) 0.0163(14) Uani 1 1 d . . . . .
C3S C -0.0876(8) 0.8880(5) 0.0415(5) 0.061(3) Uani 1 1 d . . . . .
H3S H -0.0625 0.8544 0.0337 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2500(6) 1.0021(3) 0.1283(3) 0.0260(17) Uani 1 1 d . . . . .
H4 H 0.2943 1.0266 0.1187 0.031 Uiso 1 1 calc R U . . .
C4S C -0.0743(9) 0.9291(5) 0.0140(4) 0.065(4) Uani 1 1 d . . . . .
H4S H -0.0392 0.9254 -0.0139 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1659(6) 1.0039(3) 0.1054(3) 0.0273(17) Uani 1 1 d . . . . .
H5 H 0.1532 1.0295 0.0803 0.033 Uiso 1 1 calc R U . . .
C5S C -0.1119(9) 0.9804(5) 0.0250(5) 0.063(3) Uani 1 1 d . . . . .
H5S H -0.1026 1.0106 0.0048 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1003(6) 0.9688(3) 0.1186(3) 0.0247(17) Uani 1 1 d . . . . .
H6 H 0.0429 0.9701 0.1024 0.030 Uiso 1 1 calc R U . . .
C6S C -0.1611(8) 0.9835(5) 0.0655(4) 0.055(3) Uani 1 1 d . . . . .
H6S H -0.1856 1.0171 0.0739 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1182(5) 0.9308(3) 0.1562(3) 0.0172(15) Uani 1 1 d . . . . .
C7S C -0.2341(8) 0.9484(6) 0.1396(5) 0.071(4) Uani 1 1 d . . . . .
H7S1 H -0.2543 0.9855 0.1409 0.107 Uiso 1 1 calc R U . . .
H7S2 H -0.2860 0.9247 0.1370 0.107 Uiso 1 1 calc R U . . .
H7S3 H -0.1983 0.9399 0.1696 0.107 Uiso 1 1 calc R U . . .
C8 C 0.3639(5) 0.9669(3) 0.1884(3) 0.0170(14) Uani 1 1 d . . . . .
C8S C 0.7238(6) 0.6652(4) 0.0737(3) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.3773(5) 0.9923(3) 0.2345(3) 0.0189(15) Uani 1 1 d . . . . .
C9S C 0.8094(6) 0.6585(4) 0.0584(3) 0.034(2) Uani 1 1 d . . . . .
H9S H 0.8387 0.6254 0.0644 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4649(6) 0.9952(3) 0.2544(3) 0.0233(17) Uani 1 1 d . . . . .
H10 H 0.4748 1.0107 0.2860 0.028 Uiso 1 1 calc R U . . .
C10S C 0.8545(6) 0.6991(4) 0.0345(3) 0.0369(19) Uani 1 1 d . . . . .
H10S H 0.9132 0.6934 0.0239 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5366(5) 0.9767(3) 0.2304(3) 0.0221(17) Uani 1 1 d . . . . .
C11S C 0.8121(6) 0.7478(4) 0.0264(3) 0.037(2) Uani 1 1 d . . . . .
H11S H 0.8420 0.7756 0.0101 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5220(5) 0.9525(3) 0.1851(3) 0.0245(17) Uani 1 1 d . . . . .
H12 H 0.5714 0.9389 0.1684 0.029 Uiso 1 1 calc R U . . .
C12S C 0.7277(6) 0.7559(4) 0.0418(3) 0.038(2) Uani 1 1 d . . . . .
H12S H 0.6994 0.7895 0.0369 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4357(5) 0.9475(3) 0.1634(3) 0.0215(16) Uani 1 1 d . . . . .
C13S C 0.6836(6) 0.7147(4) 0.0647(3) 0.036(2) Uani 1 1 d . . . . .
H13S H 0.6243 0.7203 0.0745 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3020(6) 1.0152(3) 0.2613(3) 0.0293(19) Uani 1 1 d . . . . .
H14A H 0.2461 1.0096 0.2421 0.044 Uiso 1 1 calc R U . . .
H14B H 0.2986 0.9977 0.2933 0.044 Uiso 1 1 calc R U . . .
H14C H 0.3118 1.0535 0.2661 0.044 Uiso 1 1 calc R U . . .
C14S C 0.6756(8) 0.6212(4) 0.0985(4) 0.052(3) Uani 1 1 d . . . . .
H14D H 0.6160 0.6335 0.1065 0.078 Uiso 1 1 calc R U . . .
H14E H 0.6703 0.5904 0.0765 0.078 Uiso 1 1 calc R U . . .
H14F H 0.7091 0.6110 0.1287 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6297(6) 0.9819(4) 0.2535(4) 0.038(2) Uani 1 1 d . . . . .
H15A H 0.6728 0.9667 0.2314 0.057 Uiso 1 1 calc R U . . .
H15B H 0.6435 1.0196 0.2593 0.057 Uiso 1 1 calc R U . . .
H15C H 0.6332 0.9626 0.2848 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4215(6) 0.9206(4) 0.1146(3) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.4792 0.9095 0.1025 0.051 Uiso 1 1 calc R U . . .
H16B H 0.3835 0.8892 0.1183 0.051 Uiso 1 1 calc R U . . .
H16C H 0.3925 0.9454 0.0912 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0438(5) 0.8946(3) 0.1698(3) 0.0186(15) Uani 1 1 d . . . . .
C18 C -0.0202(5) 0.9136(3) 0.2011(3) 0.0250(17) Uani 1 1 d . . . . .
C19 C -0.0816(6) 0.8784(3) 0.2201(3) 0.0298(19) Uani 1 1 d . . . . .
H19 H -0.1253 0.8916 0.2411 0.036 Uiso 1 1 calc R U . . .
C20 C -0.0804(6) 0.8247(4) 0.2091(4) 0.036(2) Uani 1 1 d . . . . .
C21 C -0.0204(5) 0.8072(3) 0.1748(3) 0.0285(17) Uani 1 1 d . . . . .
H21 H -0.0222 0.7710 0.1646 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0424(5) 0.8415(3) 0.1549(3) 0.0209(16) Uani 1 1 d . . . . .
C23 C -0.0230(6) 0.9725(3) 0.2152(3) 0.034(2) Uani 1 1 d . . . . .
H23A H 0.0242 0.9917 0.1989 0.051 Uiso 1 1 calc R U . . .
H23B H -0.0812 0.9875 0.2050 0.051 Uiso 1 1 calc R U . . .
H23C H -0.0138 0.9760 0.2509 0.051 Uiso 1 1 calc R U . . .
C24 C -0.1422(7) 0.7856(5) 0.2334(5) 0.057(3) Uani 1 1 d . . . . .
H24A H -0.1317 0.7496 0.2210 0.085 Uiso 1 1 calc R U . . .
H24B H -0.1303 0.7862 0.2691 0.085 Uiso 1 1 calc R U . . .
H24C H -0.2044 0.7957 0.2259 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1069(6) 0.8212(3) 0.1182(3) 0.0268(18) Uani 1 1 d . . . . .
H25A H 0.0961 0.7832 0.1121 0.040 Uiso 1 1 calc R U . . .
H25B H 0.0982 0.8410 0.0873 0.040 Uiso 1 1 calc R U . . .
H25C H 0.1682 0.8263 0.1313 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2685(5) 0.7032(3) 0.2246(2) 0.0154(13) Uani 1 1 d . . . . .
C27 C 0.2757(5) 0.6610(3) 0.1856(2) 0.0161(14) Uani 1 1 d . . . . .
C28 C 0.2033(5) 0.6264(3) 0.1744(3) 0.0193(16) Uani 1 1 d . . . . .
C29 C 0.2151(6) 0.5842(3) 0.1415(3) 0.0256(16) Uani 1 1 d . . . . .
H29 H 0.1675 0.5600 0.1344 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2965(6) 0.5774(3) 0.1190(3) 0.0258(18) Uani 1 1 d . . . . .
H30 H 0.3046 0.5483 0.0974 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3641(6) 0.6128(3) 0.1284(3) 0.0222(17) Uani 1 1 d . . . . .
H31 H 0.4182 0.6085 0.1121 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3567(5) 0.6555(3) 0.1613(3) 0.0188(15) Uani 1 1 d . . . . .
C33 C 0.1129(5) 0.6307(3) 0.1945(3) 0.0178(14) Uani 1 1 d . . . . .
C34 C 0.0963(6) 0.6103(3) 0.2417(3) 0.0223(17) Uani 1 1 d . . . . .
C35 C 0.0118(6) 0.6134(3) 0.2584(3) 0.0272(18) Uani 1 1 d . . . . .
H35 H 0.0013 0.5999 0.2902 0.033 Uiso 1 1 calc R U . . .
C36 C -0.0589(5) 0.6354(3) 0.2310(3) 0.0267(18) Uani 1 1 d . . . . .
C37 C -0.0420(6) 0.6545(3) 0.1837(3) 0.0286(19) Uani 1 1 d . . . . .
H37 H -0.0897 0.6692 0.1640 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0413(5) 0.6524(3) 0.1653(3) 0.0212(16) Uani 1 1 d . . . . .
C39 C 0.1724(5) 0.5863(3) 0.2722(3) 0.0234(17) Uani 1 1 d . . . . .
H39A H 0.2271 0.5878 0.2538 0.035 Uiso 1 1 calc R U . . .
H39B H 0.1811 0.6063 0.3029 0.035 Uiso 1 1 calc R U . . .
H39C H 0.1585 0.5491 0.2796 0.035 Uiso 1 1 calc R U . . .
C40 C -0.1510(6) 0.6376(4) 0.2502(4) 0.047(3) Uani 1 1 d . . . . .
H40A H -0.1916 0.6544 0.2257 0.071 Uiso 1 1 calc R U . . .
H40B H -0.1716 0.6013 0.2568 0.071 Uiso 1 1 calc R U . . .
H40C H -0.1499 0.6584 0.2806 0.071 Uiso 1 1 calc R U . . .
C41 C 0.0573(6) 0.6710(4) 0.1143(3) 0.0315(19) Uani 1 1 d . . . . .
H41A H 0.1205 0.6665 0.1076 0.047 Uiso 1 1 calc R U . . .
H41B H 0.0209 0.6499 0.0907 0.047 Uiso 1 1 calc R U . . .
H41C H 0.0411 0.7087 0.1111 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4298(5) 0.6956(3) 0.1626(3) 0.0191(14) Uani 1 1 d . . . . .
C43 C 0.5126(5) 0.6854(3) 0.1856(3) 0.0221(16) Uani 1 1 d . . . . .
C44 C 0.5799(5) 0.7228(3) 0.1838(3) 0.0291(18) Uani 1 1 d . . . . .
H44 H 0.6364 0.7152 0.1992 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5672(5) 0.7707(3) 0.1603(3) 0.0264(18) Uani 1 1 d . . . . .
C46 C 0.4847(6) 0.7793(3) 0.1358(3) 0.0268(18) Uani 1 1 d . . . . .
H46 H 0.4761 0.8115 0.1179 0.032 Uiso 1 1 calc R U . . .
C47 C 0.4159(5) 0.7438(3) 0.1362(3) 0.0220(16) Uani 1 1 d . . . . .
C48 C 0.5297(6) 0.6330(3) 0.2126(3) 0.0301(19) Uani 1 1 d . . . . .
H48A H 0.4757 0.6111 0.2104 0.045 Uiso 1 1 calc R U . . .
H48B H 0.5786 0.6139 0.1976 0.045 Uiso 1 1 calc R U . . .
H48C H 0.5460 0.6403 0.2472 0.045 Uiso 1 1 calc R U . . .
C49 C 0.6420(6) 0.8116(4) 0.1578(4) 0.043(2) Uani 1 1 d . . . . .
H49A H 0.6201 0.8431 0.1396 0.064 Uiso 1 1 calc R U . . .
H49B H 0.6618 0.8222 0.1911 0.064 Uiso 1 1 calc R U . . .
H49C H 0.6922 0.7960 0.1410 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3290(5) 0.7551(3) 0.1091(3) 0.0234(17) Uani 1 1 d . . . . .
H50A H 0.2879 0.7254 0.1135 0.035 Uiso 1 1 calc R U . . .
H50B H 0.3032 0.7879 0.1218 0.035 Uiso 1 1 calc R U . . .
H50C H 0.3393 0.7595 0.0740 0.035 Uiso 1 1 calc R U . . .
C51 C 0.2609(5) 0.7115(2) 0.3948(2) 0.0150(15) Uani 1 1 d . . . . .
C52 C 0.2596(5) 0.6693(3) 0.4337(2) 0.0161(15) Uani 1 1 d . . . . .
C53 C 0.1782(5) 0.6587(3) 0.4568(2) 0.0172(15) Uani 1 1 d . . . . .
C54 C 0.1785(5) 0.6211(3) 0.4948(3) 0.0243(18) Uani 1 1 d . . . . .
H54 H 0.1246 0.6135 0.5103 0.029 Uiso 1 1 calc R U . . .
C55 C 0.2554(6) 0.5951(3) 0.5098(3) 0.0267(17) Uani 1 1 d . . . . .
H55 H 0.2547 0.5705 0.5363 0.032 Uiso 1 1 calc R U . . .
C56 C 0.3336(6) 0.6046(3) 0.4867(3) 0.0234(17) Uani 1 1 d . . . . .
H56 H 0.3859 0.5857 0.4971 0.028 Uiso 1 1 calc R U . . .
C57 C 0.3383(5) 0.6415(3) 0.4483(3) 0.0168(14) Uani 1 1 d . . . . .
C58 C 0.0931(5) 0.6870(3) 0.4428(3) 0.0203(16) Uani 1 1 d . . . . .
C59 C 0.0281(5) 0.6610(3) 0.4129(3) 0.0251(18) Uani 1 1 d . . . . .
C60 C -0.0468(5) 0.6894(4) 0.3965(3) 0.033(2) Uani 1 1 d . . . . .
H60 H -0.0910 0.6720 0.3763 0.040 Uiso 1 1 calc R U . . .
C61 C -0.0590(6) 0.7423(4) 0.4086(3) 0.033(2) Uani 1 1 d . . . . .
C62 C 0.0060(6) 0.7668(4) 0.4406(3) 0.0299(19) Uani 1 1 d . . . . .
H62 H -0.0020 0.8028 0.4501 0.036 Uiso 1 1 calc R U . . .
C63 C 0.0804(5) 0.7395(3) 0.4584(3) 0.0237(17) Uani 1 1 d . . . . .
C64 C 0.0405(6) 0.6044(4) 0.3965(3) 0.032(2) Uani 1 1 d . . . . .
H64A H 0.0963 0.5903 0.4114 0.049 Uiso 1 1 calc R U . . .
H64B H -0.0096 0.5827 0.4067 0.049 Uiso 1 1 calc R U . . .
H64C H 0.0430 0.6034 0.3606 0.049 Uiso 1 1 calc R U . . .
C65 C -0.1368(7) 0.7745(5) 0.3884(4) 0.055(3) Uani 1 1 d . . . . .
H65A H -0.1329 0.8108 0.4015 0.082 Uiso 1 1 calc R U . . .
H65B H -0.1355 0.7756 0.3525 0.082 Uiso 1 1 calc R U . . .
H65C H -0.1926 0.7580 0.3980 0.082 Uiso 1 1 calc R U . . .
C66 C 0.1480(5) 0.7654(3) 0.4937(3) 0.0238(17) Uani 1 1 d . . . . .
H66A H 0.1959 0.7400 0.5021 0.036 Uiso 1 1 calc R U . . .
H66B H 0.1732 0.7969 0.4782 0.036 Uiso 1 1 calc R U . . .
H66C H 0.1187 0.7761 0.5236 0.036 Uiso 1 1 calc R U . . .
C67 C 0.4255(5) 0.6460(3) 0.4237(3) 0.0168(15) Uani 1 1 d . . . . .
C68 C 0.4370(5) 0.6204(3) 0.3789(3) 0.0210(16) Uani 1 1 d . . . . .
C69 C 0.5223(6) 0.6228(3) 0.3589(3) 0.0284(19) Uani 1 1 d . . . . .
H69 H 0.5304 0.6056 0.3283 0.034 Uiso 1 1 calc R U . . .
C70 C 0.5926(6) 0.6482(3) 0.3807(3) 0.0280(18) Uani 1 1 d . . . . .
C71 C 0.5799(6) 0.6744(3) 0.4263(3) 0.0257(18) Uani 1 1 d . . . . .
H71 H 0.6278 0.6935 0.4419 0.031 Uiso 1 1 calc R U . . .
C72 C 0.4970(5) 0.6721(3) 0.4484(3) 0.0188(15) Uani 1 1 d . . . . .
C73 C 0.3634(6) 0.5903(3) 0.3532(3) 0.0319(19) Uani 1 1 d . . . . .
H73A H 0.3846 0.5753 0.3226 0.048 Uiso 1 1 calc R U . . .
H73B H 0.3440 0.5613 0.3744 0.048 Uiso 1 1 calc R U . . .
H73C H 0.3131 0.6143 0.3457 0.048 Uiso 1 1 calc R U . . .
C74 C 0.6821(7) 0.6509(4) 0.3578(4) 0.045(2) Uani 1 1 d . . . . .
H74A H 0.7239 0.6710 0.3794 0.068 Uiso 1 1 calc R U . . .
H74B H 0.7050 0.6147 0.3533 0.068 Uiso 1 1 calc R U . . .
H74C H 0.6757 0.6687 0.3258 0.068 Uiso 1 1 calc R U . . .
C75 C 0.4884(5) 0.6971(3) 0.4982(3) 0.0278(16) Uani 1 1 d . . . . .
H75A H 0.5455 0.7132 0.5091 0.042 Uiso 1 1 calc R U . . .
H75B H 0.4422 0.7248 0.4962 0.042 Uiso 1 1 calc R U . . .
H75C H 0.4719 0.6698 0.5218 0.042 Uiso 1 1 calc R U . . .
C76 C 0.2524(5) 0.8996(3) 0.3882(2) 0.0126(13) Uani 1 1 d . . . . .
C77 C 0.2525(5) 0.9414(2) 0.4276(2) 0.0120(13) Uani 1 1 d . . . . .
C78 C 0.1734(5) 0.9685(3) 0.4400(3) 0.0142(14) Uani 1 1 d . . . . .
C79 C 0.1784(5) 1.0084(3) 0.4755(3) 0.0175(15) Uani 1 1 d . . . . .
H79 H 0.1256 1.0269 0.4832 0.021 Uiso 1 1 calc R U . . .
C80 C 0.2579(6) 1.0218(3) 0.5001(3) 0.0207(15) Uani 1 1 d . . . . .
H80 H 0.2592 1.0490 0.5244 0.025 Uiso 1 1 calc R U . . .
C81 C 0.3347(5) 0.9955(3) 0.4891(3) 0.0180(15) Uani 1 1 d . . . . .
H81 H 0.3894 1.0049 0.5058 0.022 Uiso 1 1 calc R U . . .
C82 C 0.3336(5) 0.9549(2) 0.4536(2) 0.0109(13) Uani 1 1 d . . . . .
C83 C 0.0810(5) 0.9587(3) 0.4166(3) 0.0149(14) Uani 1 1 d . . . . .
C84 C 0.0195(5) 0.9313(3) 0.4432(3) 0.0158(14) Uani 1 1 d . . . . .
C85 C -0.0665(5) 0.9241(3) 0.4218(3) 0.0188(15) Uani 1 1 d . . . . .
H85 H -0.1092 0.9047 0.4392 0.023 Uiso 1 1 calc R U . . .
C86 C -0.0911(5) 0.9446(3) 0.3756(3) 0.0233(17) Uani 1 1 d . . . . .
C87 C -0.0289(6) 0.9745(3) 0.3513(3) 0.0259(17) Uani 1 1 d . . . . .
H87 H -0.0459 0.9910 0.3210 0.031 Uiso 1 1 calc R U . . .
C88 C 0.0590(5) 0.9809(3) 0.3708(3) 0.0196(15) Uani 1 1 d . . . . .
C89 C 0.0410(6) 0.9107(3) 0.4942(3) 0.0249(17) Uani 1 1 d . . . . .
H89A H -0.0114 0.8926 0.5065 0.037 Uiso 1 1 calc R U . . .
H89B H 0.0908 0.8855 0.4933 0.037 Uiso 1 1 calc R U . . .
H89C H 0.0576 0.9405 0.5159 0.037 Uiso 1 1 calc R U . . .
C90 C -0.1838(6) 0.9367(4) 0.3534(3) 0.0325(19) Uani 1 1 d . . . . .
H90A H -0.2183 0.9147 0.3755 0.049 Uiso 1 1 calc R U . . .
H90B H -0.2129 0.9714 0.3489 0.049 Uiso 1 1 calc R U . . .
H90C H -0.1805 0.9188 0.3216 0.049 Uiso 1 1 calc R U . . .
C91 C 0.1242(5) 1.0123(3) 0.3432(3) 0.0244(17) Uani 1 1 d . . . . .
H91A H 0.0960 1.0244 0.3120 0.037 Uiso 1 1 calc R U . . .
H91B H 0.1436 1.0433 0.3628 0.037 Uiso 1 1 calc R U . . .
H91C H 0.1760 0.9900 0.3367 0.037 Uiso 1 1 calc R U . . .
C92 C 0.4193(5) 0.9253(3) 0.4485(2) 0.0137(14) Uani 1 1 d . . . . .
C93 C 0.4318(5) 0.8751(3) 0.4711(3) 0.0183(15) Uani 1 1 d . . . . .
C94 C 0.5123(5) 0.8488(3) 0.4666(3) 0.0198(16) Uani 1 1 d . . . . .
H94 H 0.5205 0.8151 0.4821 0.024 Uiso 1 1 calc R U . . .
C95 C 0.5815(5) 0.8698(3) 0.4404(3) 0.0195(15) Uani 1 1 d . . . . .
C96 C 0.5687(5) 0.9207(3) 0.4196(3) 0.0156(15) Uani 1 1 d . . . . .
H96 H 0.6156 0.9365 0.4023 0.019 Uiso 1 1 calc R U . . .
C97 C 0.4891(5) 0.9486(3) 0.4236(3) 0.0146(14) Uani 1 1 d . . . . .
C98 C 0.3591(5) 0.8508(3) 0.4994(3) 0.0217(16) Uani 1 1 d . . . . .
H98A H 0.3075 0.8747 0.4988 0.032 Uiso 1 1 calc R U . . .
H98B H 0.3416 0.8165 0.4846 0.032 Uiso 1 1 calc R U . . .
H98C H 0.3805 0.8450 0.5335 0.032 Uiso 1 1 calc R U . . .
C99 C 0.6677(5) 0.8402(3) 0.4367(3) 0.0264(17) Uani 1 1 d . . . . .
H99A H 0.7083 0.8610 0.4169 0.040 Uiso 1 1 calc R U . . .
H99B H 0.6950 0.8348 0.4696 0.040 Uiso 1 1 calc R U . . .
H99C H 0.6563 0.8056 0.4210 0.040 Uiso 1 1 calc R U . . .
C100 C 0.4793(5) 1.0031(3) 0.4002(3) 0.0197(15) Uani 1 1 d . . . . .
H10A H 0.4200 1.0175 0.4062 0.030 Uiso 1 1 calc R U . . .
H10B H 0.5250 1.0271 0.4145 0.030 Uiso 1 1 calc R U . . .
H10C H 0.4865 1.0002 0.3647 0.030 Uiso 1 1 calc R U . . .
C101 C 0.4987(5) 0.8470(3) 0.2782(3) 0.0235(16) Uani 1 1 d . . . . .
H10D H 0.4754 0.8836 0.2816 0.028 Uiso 1 1 calc R U . . .
H10E H 0.4940 0.8369 0.2430 0.028 Uiso 1 1 calc R U . . .
C102 C 0.5933(5) 0.8440(3) 0.2972(3) 0.0291(18) Uani 1 1 d . . . . .
H10F H 0.6042 0.8680 0.3256 0.035 Uiso 1 1 calc R U . . .
H10G H 0.6350 0.8532 0.2713 0.035 Uiso 1 1 calc R U . . .
C103 C 0.6026(5) 0.7860(3) 0.3121(3) 0.0282(18) Uani 1 1 d . . . . .
H10H H 0.6529 0.7807 0.3364 0.034 Uiso 1 1 calc R U . . .
H10I H 0.6110 0.7627 0.2834 0.034 Uiso 1 1 calc R U . . .
C104 C 0.5128(5) 0.7755(3) 0.3349(3) 0.0222(16) Uani 1 1 d . . . . .
H10J H 0.4960 0.7375 0.3315 0.027 Uiso 1 1 calc R U . . .
H10K H 0.5156 0.7850 0.3702 0.027 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
U1 O1 2.527(5) . ?
U1 S4 2.8404(17) . ?
U1 S8 2.8469(16) . ?
U1 S1 2.8520(18) . ?
U1 S5 2.8576(17) . ?
U1 S6 2.8675(17) . ?
U1 S2 2.8718(17) . ?
U1 S3 2.9394(17) . ?
U1 S7 2.9444(17) . ?
S1 C1 1.687(7) . ?
S2 C1 1.692(7) . ?
S3 C26 1.684(7) . ?
S4 C26 1.702(7) . ?
S5 C51 1.676(7) . ?
S6 C51 1.711(7) . ?
S7 C76 1.680(7) . ?
S8 C76 1.699(7) . ?
O1 C101 1.462(9) . ?
O1 C104 1.478(8) . ?
C1 C2 1.515(9) . ?
C1S C2S 1.333(15) . ?
C1S C6S 1.365(15) . ?
C1S C7S 1.541(17) . ?
C2 C7 1.397(10) . ?
C2 C3 1.419(10) . ?
C2S C3S 1.449(18) . ?
C2S H2S 0.9500 . ?
C3 C4 1.410(10) . ?
C3 C8 1.491(10) . ?
C3S C4S 1.297(18) . ?
C3S H3S 0.9500 . ?
C4 C5 1.385(12) . ?
C4 H4 0.9500 . ?
C4S C5S 1.440(17) . ?
C4S H4S 0.9500 . ?
C5 C6 1.381(12) . ?
C5 H5 0.9500 . ?
C5S C6S 1.358(16) . ?
C5S H5S 0.9500 . ?
C6 C7 1.417(10) . ?
C6 H6 0.9500 . ?
C6S H6S 0.9500 . ?
C7 C17 1.500(10) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8 C13 1.387(11) . ?
C8 C9 1.416(10) . ?
C8S C9S 1.377(13) . ?
C8S C13S 1.398(13) . ?
C8S C14S 1.496(13) . ?
C9 C10 1.401(11) . ?
C9 C14 1.487(11) . ?
C9S C10S 1.400(13) . ?
C9S H9S 0.9500 . ?
C10 C11 1.363(12) . ?
C10 H10 0.9500 . ?
C10S C11S 1.391(13) . ?
C10S H10S 0.9500 . ?
C11 C12 1.386(11) . ?
C11 C15 1.513(11) . ?
C11S C12S 1.367(13) . ?
C11S H11S 0.9500 . ?
C12 C13 1.405(11) . ?
C12 H12 0.9500 . ?
C12S C13S 1.391(13) . ?
C12S H12S 0.9500 . ?
C13 C16 1.498(11) . ?
C13S H13S 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.392(10) . ?
C17 C18 1.396(11) . ?
C18 C19 1.391(12) . ?
C18 C23 1.528(11) . ?
C19 C20 1.380(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(13) . ?
C20 C24 1.522(14) . ?
C21 C22 1.403(11) . ?
C21 H21 0.9500 . ?
C22 C25 1.510(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.507(9) . ?
C27 C28 1.413(10) . ?
C27 C32 1.418(11) . ?
C28 C29 1.405(9) . ?
C28 C33 1.489(11) . ?
C29 C30 1.401(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(10) . ?
C31 H31 0.9500 . ?
C32 C42 1.488(11) . ?
C33 C34 1.416(10) . ?
C33 C38 1.416(11) . ?
C34 C35 1.369(12) . ?
C34 C39 1.508(11) . ?
C35 C36 1.384(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(12) . ?
C36 C40 1.499(13) . ?
C37 C38 1.367(12) . ?
C37 H37 0.9500 . ?
C38 C41 1.497(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.392(10) . ?
C42 C47 1.417(11) . ?
C43 C44 1.382(11) . ?
C43 C48 1.522(11) . ?
C44 C45 1.369(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(12) . ?
C45 C49 1.526(11) . ?
C46 C47 1.364(11) . ?
C46 H46 0.9500 . ?
C47 C50 1.498(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.499(9) . ?
C52 C57 1.414(11) . ?
C52 C53 1.424(10) . ?
C53 C54 1.398(10) . ?
C53 C58 1.496(11) . ?
C54 C55 1.373(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(10) . ?
C56 H56 0.9500 . ?
C57 C67 1.500(11) . ?
C58 C63 1.399(11) . ?
C58 C59 1.404(11) . ?
C59 C60 1.388(12) . ?
C59 C64 1.502(12) . ?
C60 C61 1.382(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.418(12) . ?
C61 C65 1.504(13) . ?
C62 C63 1.378(11) . ?
C62 H62 0.9500 . ?
C63 C66 1.513(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.396(11) . ?
C67 C72 1.404(10) . ?
C68 C69 1.415(12) . ?
C68 C73 1.488(11) . ?
C69 C70 1.349(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.425(12) . ?
C70 C74 1.507(12) . ?
C71 C72 1.407(12) . ?
C71 H71 0.9500 . ?
C72 C75 1.507(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.502(9) . ?
C77 C78 1.421(10) . ?
C77 C82 1.421(10) . ?
C78 C79 1.392(9) . ?
C78 C83 1.521(10) . ?
C79 C80 1.384(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.374(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.404(9) . ?
C81 H81 0.9500 . ?
C82 C92 1.497(10) . ?
C83 C84 1.381(11) . ?
C83 C88 1.393(10) . ?
C84 C85 1.405(10) . ?
C84 C89 1.503(10) . ?
C85 C86 1.394(11) . ?
C85 H85 0.9500 . ?
C86 C87 1.386(11) . ?
C86 C90 1.504(11) . ?
C87 C88 1.408(11) . ?
C87 H87 0.9500 . ?
C88 C91 1.486(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C97 1.400(10) . ?
C92 C93 1.413(10) . ?
C93 C94 1.387(11) . ?
C93 C98 1.494(10) . ?
C94 C95 1.391(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.406(10) . ?
C95 C99 1.500(10) . ?
C96 C97 1.393(10) . ?
C96 H96 0.9500 . ?
C97 C100 1.513(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.492(11) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.517(12) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.530(11) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?

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
O1 U1 S4 70.20(11) . . ?
O1 U1 S8 71.04(11) . . ?
S4 U1 S8 141.23(5) . . ?
O1 U1 S1 124.51(11) . . ?
S4 U1 S1 132.60(5) . . ?
S8 U1 S1 71.91(5) . . ?
O1 U1 S5 124.15(11) . . ?
S4 U1 S5 72.87(5) . . ?
S8 U1 S5 132.61(5) . . ?
S1 U1 S5 111.34(5) . . ?
O1 U1 S6 74.66(12) . . ?
S4 U1 S6 84.24(5) . . ?
S8 U1 S6 86.31(5) . . ?
S1 U1 S6 140.88(5) . . ?
S5 U1 S6 61.20(5) . . ?
O1 U1 S2 75.76(12) . . ?
S4 U1 S2 84.84(5) . . ?
S8 U1 S2 85.17(5) . . ?
S1 U1 S2 61.30(5) . . ?
S5 U1 S2 139.65(5) . . ?
S6 U1 S2 150.40(5) . . ?
O1 U1 S3 120.96(13) . . ?
S4 U1 S3 60.76(5) . . ?
S8 U1 S3 145.88(5) . . ?
S1 U1 S3 75.95(5) . . ?
S5 U1 S3 70.41(5) . . ?
S6 U1 S3 126.84(5) . . ?
S2 U1 S3 69.37(5) . . ?
O1 U1 S7 121.00(13) . . ?
S4 U1 S7 146.72(5) . . ?
S8 U1 S7 60.53(5) . . ?
S1 U1 S7 70.19(5) . . ?
S5 U1 S7 75.85(5) . . ?
S6 U1 S7 70.82(5) . . ?
S2 U1 S7 127.36(5) . . ?
S3 U1 S7 118.03(5) . . ?
C1 S1 U1 89.9(2) . . ?
C1 S2 U1 89.2(2) . . ?
C26 S3 U1 88.1(2) . . ?
C26 S4 U1 91.1(2) . . ?
C51 S5 U1 90.5(2) . . ?
C51 S6 U1 89.4(2) . . ?
C76 S7 U1 88.2(2) . . ?
C76 S8 U1 91.1(2) . . ?
C101 O1 C104 107.5(5) . . ?
C101 O1 U1 126.1(4) . . ?
C104 O1 U1 126.4(4) . . ?
C2 C1 S1 121.7(5) . . ?
C2 C1 S2 118.9(5) . . ?
S1 C1 S2 119.4(4) . . ?
C2S C1S C6S 119.6(11) . . ?
C2S C1S C7S 121.7(11) . . ?
C6S C1S C7S 118.6(10) . . ?
C7 C2 C3 121.6(7) . . ?
C7 C2 C1 119.1(7) . . ?
C3 C2 C1 119.3(6) . . ?
C1S C2S C3S 119.9(11) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C4 C3 C2 117.2(7) . . ?
C4 C3 C8 117.1(7) . . ?
C2 C3 C8 125.7(6) . . ?
C4S C3S C2S 119.5(12) . . ?
C4S C3S H3S 120.3 . . ?
C2S C3S H3S 120.3 . . ?
C5 C4 C3 121.6(8) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C3S C4S C5S 121.3(12) . . ?
C3S C4S H4S 119.3 . . ?
C5S C4S H4S 119.3 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6S C5S C4S 117.0(12) . . ?
C6S C5S H5S 121.5 . . ?
C4S C5S H5S 121.5 . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C5S C6S C1S 122.7(12) . . ?
C5S C6S H6S 118.6 . . ?
C1S C6S H6S 118.6 . . ?
C2 C7 C6 118.9(7) . . ?
C2 C7 C17 123.3(6) . . ?
C6 C7 C17 117.8(7) . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C13 C8 C9 120.6(7) . . ?
C13 C8 C3 120.8(6) . . ?
C9 C8 C3 118.4(7) . . ?
C9S C8S C13S 117.2(9) . . ?
C9S C8S C14S 121.4(9) . . ?
C13S C8S C14S 121.4(9) . . ?
C10 C9 C8 117.5(7) . . ?
C10 C9 C14 120.6(7) . . ?
C8 C9 C14 121.9(7) . . ?
C8S C9S C10S 121.9(9) . . ?
C8S C9S H9S 119.1 . . ?
C10S C9S H9S 119.1 . . ?
C11 C10 C9 122.9(7) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C11S C10S C9S 119.1(9) . . ?
C11S C10S H10S 120.4 . . ?
C9S C10S H10S 120.4 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 C15 120.4(7) . . ?
C12 C11 C15 120.9(8) . . ?
C12S C11S C10S 120.3(9) . . ?
C12S C11S H11S 119.8 . . ?
C10S C11S H11S 119.8 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C11S C12S C13S 119.6(9) . . ?
C11S C12S H12S 120.2 . . ?
C13S C12S H12S 120.2 . . ?
C8 C13 C12 118.9(7) . . ?
C8 C13 C16 120.7(7) . . ?
C12 C13 C16 120.4(7) . . ?
C12S C13S C8S 121.9(9) . . ?
C12S C13S H13S 119.0 . . ?
C8S C13S H13S 119.0 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8S C14S H14D 109.5 . . ?
C8S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C8S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.2(7) . . ?
C22 C17 C7 120.7(7) . . ?
C18 C17 C7 118.9(7) . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 C23 119.6(8) . . ?
C17 C18 C23 120.7(8) . . ?
C20 C19 C18 121.6(8) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 117.8(8) . . ?
C19 C20 C24 121.4(9) . . ?
C21 C20 C24 120.8(9) . . ?
C20 C21 C22 122.0(8) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C21 118.4(7) . . ?
C17 C22 C25 120.9(7) . . ?
C21 C22 C25 120.7(7) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S3 123.4(5) . . ?
C27 C26 S4 117.2(5) . . ?
S3 C26 S4 119.5(4) . . ?
C28 C27 C32 120.3(6) . . ?
C28 C27 C26 120.4(7) . . ?
C32 C27 C26 119.3(6) . . ?
C29 C28 C27 119.0(7) . . ?
C29 C28 C33 115.6(7) . . ?
C27 C28 C33 125.4(6) . . ?
C30 C29 C28 120.5(8) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 122.6(8) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C27 117.9(7) . . ?
C31 C32 C42 116.9(7) . . ?
C27 C32 C42 124.6(6) . . ?
C34 C33 C38 119.3(7) . . ?
C34 C33 C28 120.5(7) . . ?
C38 C33 C28 120.1(7) . . ?
C35 C34 C33 119.0(7) . . ?
C35 C34 C39 121.9(7) . . ?
C33 C34 C39 119.1(7) . . ?
C34 C35 C36 122.9(8) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C37 117.6(8) . . ?
C35 C36 C40 121.6(9) . . ?
C37 C36 C40 120.8(8) . . ?
C38 C37 C36 121.7(8) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C33 119.5(7) . . ?
C37 C38 C41 121.0(8) . . ?
C33 C38 C41 119.5(7) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 119.6(7) . . ?
C43 C42 C32 121.9(7) . . ?
C47 C42 C32 118.3(7) . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 C48 119.8(7) . . ?
C42 C43 C48 120.4(7) . . ?
C45 C44 C43 121.8(8) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 117.5(7) . . ?
C44 C45 C49 121.6(8) . . ?
C46 C45 C49 120.8(8) . . ?
C47 C46 C45 123.3(8) . . ?
C47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C46 C47 C42 117.9(7) . . ?
C46 C47 C50 120.9(7) . . ?
C42 C47 C50 121.2(7) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S5 123.1(5) . . ?
C52 C51 S6 118.1(5) . . ?
S5 C51 S6 118.7(4) . . ?
C57 C52 C53 120.4(6) . . ?
C57 C52 C51 120.7(6) . . ?
C53 C52 C51 118.9(7) . . ?
C54 C53 C52 118.5(7) . . ?
C54 C53 C58 119.0(7) . . ?
C52 C53 C58 122.4(6) . . ?
C55 C54 C53 121.2(7) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.1(7) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 121.9(8) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C52 117.9(7) . . ?
C56 C57 C67 117.2(7) . . ?
C52 C57 C67 124.8(6) . . ?
C63 C58 C59 120.9(7) . . ?
C63 C58 C53 119.8(7) . . ?
C59 C58 C53 119.3(7) . . ?
C60 C59 C58 118.6(8) . . ?
C60 C59 C64 120.0(8) . . ?
C58 C59 C64 121.4(8) . . ?
C61 C60 C59 122.1(8) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C62 117.9(8) . . ?
C60 C61 C65 122.4(9) . . ?
C62 C61 C65 119.7(9) . . ?
C63 C62 C61 121.7(8) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C58 118.6(7) . . ?
C62 C63 C66 121.3(7) . . ?
C58 C63 C66 120.0(7) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 120.8(7) . . ?
C68 C67 C57 120.0(7) . . ?
C72 C67 C57 118.9(7) . . ?
C67 C68 C69 117.8(7) . . ?
C67 C68 C73 121.8(7) . . ?
C69 C68 C73 120.3(7) . . ?
C70 C69 C68 123.6(8) . . ?
C70 C69 H69 118.2 . . ?
C68 C69 H69 118.2 . . ?
C69 C70 C71 118.0(8) . . ?
C69 C70 C74 122.2(9) . . ?
C71 C70 C74 119.8(9) . . ?
C72 C71 C70 120.7(8) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C67 C72 C71 119.0(7) . . ?
C67 C72 C75 122.2(7) . . ?
C71 C72 C75 118.8(7) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 S7 122.2(5) . . ?
C77 C76 S8 118.2(5) . . ?
S7 C76 S8 119.6(4) . . ?
C78 C77 C82 118.3(6) . . ?
C78 C77 C76 121.9(6) . . ?
C82 C77 C76 119.8(6) . . ?
C79 C78 C77 119.2(6) . . ?
C79 C78 C83 115.3(6) . . ?
C77 C78 C83 125.4(6) . . ?
C80 C79 C78 122.1(6) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C81 C80 C79 119.4(6) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 121.0(7) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 120.0(6) . . ?
C81 C82 C92 116.1(6) . . ?
C77 C82 C92 123.7(6) . . ?
C84 C83 C88 122.2(7) . . ?
C84 C83 C78 118.6(6) . . ?
C88 C83 C78 119.1(7) . . ?
C83 C84 C85 117.9(7) . . ?
C83 C84 C89 122.4(7) . . ?
C85 C84 C89 119.7(7) . . ?
C86 C85 C84 122.0(7) . . ?
C86 C85 H85 119.0 . . ?
C84 C85 H85 119.0 . . ?
C87 C86 C85 118.2(7) . . ?
C87 C86 C90 120.7(7) . . ?
C85 C86 C90 121.1(7) . . ?
C86 C87 C88 121.4(7) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C83 C88 C87 118.2(7) . . ?
C83 C88 C91 122.0(7) . . ?
C87 C88 C91 119.8(7) . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97 C92 C93 119.8(7) . . ?
C97 C92 C82 120.1(6) . . ?
C93 C92 C82 120.0(6) . . ?
C94 C93 C92 119.0(7) . . ?
C94 C93 C98 120.7(7) . . ?
C92 C93 C98 120.3(7) . . ?
C93 C94 C95 122.5(7) . . ?
C93 C94 H94 118.8 . . ?
C95 C94 H94 118.8 . . ?
C94 C95 C96 117.4(6) . . ?
C94 C95 C99 120.8(7) . . ?
C96 C95 C99 121.7(7) . . ?
C97 C96 C95 121.8(7) . . ?
C97 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C96 C97 C92 119.3(6) . . ?
C96 C97 C100 119.3(7) . . ?
C92 C97 C100 121.4(6) . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O1 C101 C102 106.9(6) . . ?
O1 C101 H10D 110.3 . . ?
C102 C101 H10D 110.3 . . ?
O1 C101 H10E 110.3 . . ?
C102 C101 H10E 110.3 . . ?
H10D C101 H10E 108.6 . . ?
C101 C102 C103 102.5(6) . . ?
C101 C102 H10F 111.3 . . ?
C103 C102 H10F 111.3 . . ?
C101 C102 H10G 111.3 . . ?
C103 C102 H10G 111.3 . . ?
H10F C102 H10G 109.2 . . ?
C102 C103 C104 101.6(6) . . ?
C102 C103 H10H 111.4 . . ?
C104 C103 H10H 111.4 . . ?
C102 C103 H10I 111.4 . . ?
C104 C103 H10I 111.4 . . ?
H10H C103 H10I 109.3 . . ?
O1 C104 C103 105.4(6) . . ?
O1 C104 H10J 110.7 . . ?
C103 C104 H10J 110.7 . . ?
O1 C104 H10K 110.7 . . ?
C103 C104 H10K 110.7 . . ?
H10J C104 H10K 108.8 . . ?

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
U1 S1 C1 C2 -175.5(5) . . . . ?
U1 S1 C1 S2 3.9(4) . . . . ?
U1 S2 C1 C2 175.5(5) . . . . ?
U1 S2 C1 S1 -3.9(4) . . . . ?
S1 C1 C2 C7 -51.6(8) . . . . ?
S2 C1 C2 C7 129.0(6) . . . . ?
S1 C1 C2 C3 127.4(6) . . . . ?
S2 C1 C2 C3 -52.0(8) . . . . ?
C6S C1S C2S C3S -1.7(18) . . . . ?
C7S C1S C2S C3S -180.0(10) . . . . ?
C7 C2 C3 C4 -2.1(10) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C7 C2 C3 C8 178.0(7) . . . . ?
C1 C2 C3 C8 -1.0(10) . . . . ?
C1S C2S C3S C4S 0.8(19) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C8 C3 C4 C5 -179.3(7) . . . . ?
C2S C3S C4S C5S 0(2) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C3S C4S C5S C6S 0(2) . . . . ?
C4 C5 C6 C7 0.6(12) . . . . ?
C4S C5S C6S C1S -1.3(19) . . . . ?
C2S C1S C6S C5S 2.0(19) . . . . ?
C7S C1S C6S C5S -179.7(12) . . . . ?
C3 C2 C7 C6 2.7(10) . . . . ?
C1 C2 C7 C6 -178.4(6) . . . . ?
C3 C2 C7 C17 -177.9(6) . . . . ?
C1 C2 C7 C17 1.1(10) . . . . ?
C5 C6 C7 C2 -1.9(11) . . . . ?
C5 C6 C7 C17 178.6(7) . . . . ?
C4 C3 C8 C13 -75.2(9) . . . . ?
C2 C3 C8 C13 104.8(9) . . . . ?
C4 C3 C8 C9 100.8(8) . . . . ?
C2 C3 C8 C9 -79.2(9) . . . . ?
C13 C8 C9 C10 -2.1(10) . . . . ?
C3 C8 C9 C10 -178.1(6) . . . . ?
C13 C8 C9 C14 177.7(7) . . . . ?
C3 C8 C9 C14 1.7(10) . . . . ?
C13S C8S C9S C10S -0.7(13) . . . . ?
C14S C8S C9S C10S 179.0(9) . . . . ?
C8 C9 C10 C11 2.7(11) . . . . ?
C14 C9 C10 C11 -177.2(7) . . . . ?
C8S C9S C10S C11S 0.9(13) . . . . ?
C9 C10 C11 C12 -2.2(11) . . . . ?
C9 C10 C11 C15 179.0(7) . . . . ?
C9S C10S C11S C12S 0.2(13) . . . . ?
C10 C11 C12 C13 1.2(11) . . . . ?
C15 C11 C12 C13 180.0(7) . . . . ?
C10S C11S C12S C13S -1.5(13) . . . . ?
C9 C8 C13 C12 1.2(11) . . . . ?
C3 C8 C13 C12 177.1(7) . . . . ?
C9 C8 C13 C16 179.8(7) . . . . ?
C3 C8 C13 C16 -4.3(11) . . . . ?
C11 C12 C13 C8 -0.8(12) . . . . ?
C11 C12 C13 C16 -179.3(7) . . . . ?
C11S C12S C13S C8S 1.7(13) . . . . ?
C9S C8S C13S C12S -0.6(13) . . . . ?
C14S C8S C13S C12S 179.8(9) . . . . ?
C2 C7 C17 C22 -74.8(9) . . . . ?
C6 C7 C17 C22 104.7(8) . . . . ?
C2 C7 C17 C18 99.9(9) . . . . ?
C6 C7 C17 C18 -80.6(9) . . . . ?
C22 C17 C18 C19 4.5(11) . . . . ?
C7 C17 C18 C19 -170.2(7) . . . . ?
C22 C17 C18 C23 -176.2(7) . . . . ?
C7 C17 C18 C23 9.1(11) . . . . ?
C17 C18 C19 C20 0.6(12) . . . . ?
C23 C18 C19 C20 -178.7(8) . . . . ?
C18 C19 C20 C21 -5.4(13) . . . . ?
C18 C19 C20 C24 174.5(9) . . . . ?
C19 C20 C21 C22 5.4(13) . . . . ?
C24 C20 C21 C22 -174.5(9) . . . . ?
C18 C17 C22 C21 -4.5(11) . . . . ?
C7 C17 C22 C21 170.1(7) . . . . ?
C18 C17 C22 C25 175.6(7) . . . . ?
C7 C17 C22 C25 -9.8(10) . . . . ?
C20 C21 C22 C17 -0.5(12) . . . . ?
C20 C21 C22 C25 179.4(8) . . . . ?
U1 S3 C26 C27 -173.0(6) . . . . ?
U1 S3 C26 S4 7.5(4) . . . . ?
U1 S4 C26 C27 172.8(5) . . . . ?
U1 S4 C26 S3 -7.8(4) . . . . ?
S3 C26 C27 C28 -48.2(9) . . . . ?
S4 C26 C27 C28 131.3(6) . . . . ?
S3 C26 C27 C32 133.5(6) . . . . ?
S4 C26 C27 C32 -47.0(8) . . . . ?
C32 C27 C28 C29 4.7(10) . . . . ?
C26 C27 C28 C29 -173.7(6) . . . . ?
C32 C27 C28 C33 -175.0(7) . . . . ?
C26 C27 C28 C33 6.7(11) . . . . ?
C27 C28 C29 C30 -1.9(11) . . . . ?
C33 C28 C29 C30 177.8(7) . . . . ?
C28 C29 C30 C31 -1.4(12) . . . . ?
C29 C30 C31 C32 2.1(12) . . . . ?
C30 C31 C32 C27 0.6(11) . . . . ?
C30 C31 C32 C42 -171.2(7) . . . . ?
C28 C27 C32 C31 -4.0(10) . . . . ?
C26 C27 C32 C31 174.3(6) . . . . ?
C28 C27 C32 C42 167.1(7) . . . . ?
C26 C27 C32 C42 -14.6(10) . . . . ?
C29 C28 C33 C34 98.8(8) . . . . ?
C27 C28 C33 C34 -81.5(9) . . . . ?
C29 C28 C33 C38 -77.3(9) . . . . ?
C27 C28 C33 C38 102.4(8) . . . . ?
C38 C33 C34 C35 -1.8(10) . . . . ?
C28 C33 C34 C35 -177.9(7) . . . . ?
C38 C33 C34 C39 178.7(6) . . . . ?
C28 C33 C34 C39 2.6(10) . . . . ?
C33 C34 C35 C36 0.5(11) . . . . ?
C39 C34 C35 C36 180.0(7) . . . . ?
C34 C35 C36 C37 0.8(12) . . . . ?
C34 C35 C36 C40 179.3(8) . . . . ?
C35 C36 C37 C38 -1.0(12) . . . . ?
C40 C36 C37 C38 -179.4(8) . . . . ?
C36 C37 C38 C33 -0.3(11) . . . . ?
C36 C37 C38 C41 177.7(7) . . . . ?
C34 C33 C38 C37 1.7(10) . . . . ?
C28 C33 C38 C37 177.8(7) . . . . ?
C34 C33 C38 C41 -176.3(7) . . . . ?
C28 C33 C38 C41 -0.2(10) . . . . ?
C31 C32 C42 C43 -75.7(9) . . . . ?
C27 C32 C42 C43 113.1(8) . . . . ?
C31 C32 C42 C47 99.3(8) . . . . ?
C27 C32 C42 C47 -71.9(9) . . . . ?
C47 C42 C43 C44 1.8(11) . . . . ?
C32 C42 C43 C44 176.8(7) . . . . ?
C47 C42 C43 C48 -177.9(7) . . . . ?
C32 C42 C43 C48 -2.9(11) . . . . ?
C42 C43 C44 C45 0.9(12) . . . . ?
C48 C43 C44 C45 -179.4(8) . . . . ?
C43 C44 C45 C46 -3.4(12) . . . . ?
C43 C44 C45 C49 -179.1(8) . . . . ?
C44 C45 C46 C47 3.3(12) . . . . ?
C49 C45 C46 C47 179.1(8) . . . . ?
C45 C46 C47 C42 -0.7(12) . . . . ?
C45 C46 C47 C50 -179.7(7) . . . . ?
C43 C42 C47 C46 -1.9(11) . . . . ?
C32 C42 C47 C46 -177.0(7) . . . . ?
C43 C42 C47 C50 177.2(7) . . . . ?
C32 C42 C47 C50 2.0(10) . . . . ?
U1 S5 C51 C52 -175.5(6) . . . . ?
U1 S5 C51 S6 3.9(4) . . . . ?
U1 S6 C51 C52 175.6(5) . . . . ?
U1 S6 C51 S5 -3.9(4) . . . . ?
S5 C51 C52 C57 131.2(6) . . . . ?
S6 C51 C52 C57 -48.3(8) . . . . ?
S5 C51 C52 C53 -50.6(8) . . . . ?
S6 C51 C52 C53 130.0(6) . . . . ?
C57 C52 C53 C54 1.4(10) . . . . ?
C51 C52 C53 C54 -176.9(6) . . . . ?
C57 C52 C53 C58 179.9(6) . . . . ?
C51 C52 C53 C58 1.7(10) . . . . ?
C52 C53 C54 C55 0.4(11) . . . . ?
C58 C53 C54 C55 -178.2(7) . . . . ?
C53 C54 C55 C56 -1.8(12) . . . . ?
C54 C55 C56 C57 1.5(12) . . . . ?
C55 C56 C57 C52 0.2(11) . . . . ?
C55 C56 C57 C67 -176.1(7) . . . . ?
C53 C52 C57 C56 -1.7(10) . . . . ?
C51 C52 C57 C56 176.6(6) . . . . ?
C53 C52 C57 C67 174.4(6) . . . . ?
C51 C52 C57 C67 -7.4(10) . . . . ?
C54 C53 C58 C63 102.5(8) . . . . ?
C52 C53 C58 C63 -76.0(9) . . . . ?
C54 C53 C58 C59 -79.1(9) . . . . ?
C52 C53 C58 C59 102.3(8) . . . . ?
C63 C58 C59 C60 4.2(11) . . . . ?
C53 C58 C59 C60 -174.2(7) . . . . ?
C63 C58 C59 C64 -179.2(7) . . . . ?
C53 C58 C59 C64 2.4(11) . . . . ?
C58 C59 C60 C61 -0.1(13) . . . . ?
C64 C59 C60 C61 -176.7(8) . . . . ?
C59 C60 C61 C62 -2.8(13) . . . . ?
C59 C60 C61 C65 175.9(9) . . . . ?
C60 C61 C62 C63 1.6(13) . . . . ?
C65 C61 C62 C63 -177.1(9) . . . . ?
C61 C62 C63 C58 2.3(12) . . . . ?
C61 C62 C63 C66 -178.2(8) . . . . ?
C59 C58 C63 C62 -5.3(11) . . . . ?
C53 C58 C63 C62 173.1(7) . . . . ?
C59 C58 C63 C66 175.3(7) . . . . ?
C53 C58 C63 C66 -6.4(11) . . . . ?
C56 C57 C67 C68 99.9(8) . . . . ?
C52 C57 C67 C68 -76.2(9) . . . . ?
C56 C57 C67 C72 -74.3(9) . . . . ?
C52 C57 C67 C72 109.6(8) . . . . ?
C72 C67 C68 C69 -1.5(11) . . . . ?
C57 C67 C68 C69 -175.7(7) . . . . ?
C72 C67 C68 C73 176.9(7) . . . . ?
C57 C67 C68 C73 2.8(11) . . . . ?
C67 C68 C69 C70 0.2(12) . . . . ?
C73 C68 C69 C70 -178.2(7) . . . . ?
C68 C69 C70 C71 -0.5(12) . . . . ?
C68 C69 C70 C74 -178.7(8) . . . . ?
C69 C70 C71 C72 2.1(11) . . . . ?
C74 C70 C71 C72 -179.7(7) . . . . ?
C68 C67 C72 C71 3.1(11) . . . . ?
C57 C67 C72 C71 177.3(7) . . . . ?
C68 C67 C72 C75 -176.1(7) . . . . ?
C57 C67 C72 C75 -1.9(10) . . . . ?
C70 C71 C72 C67 -3.4(11) . . . . ?
C70 C71 C72 C75 175.8(7) . . . . ?
U1 S7 C76 C77 -172.0(5) . . . . ?
U1 S7 C76 S8 7.4(4) . . . . ?
U1 S8 C76 C77 171.8(5) . . . . ?
U1 S8 C76 S7 -7.7(4) . . . . ?
S7 C76 C77 C78 -48.5(8) . . . . ?
S8 C76 C77 C78 132.0(6) . . . . ?
S7 C76 C77 C82 131.8(6) . . . . ?
S8 C76 C77 C82 -47.7(8) . . . . ?
C82 C77 C78 C79 2.2(10) . . . . ?
C76 C77 C78 C79 -177.5(6) . . . . ?
C82 C77 C78 C83 -179.1(6) . . . . ?
C76 C77 C78 C83 1.1(10) . . . . ?
C77 C78 C79 C80 -1.3(11) . . . . ?
C83 C78 C79 C80 179.9(7) . . . . ?
C78 C79 C80 C81 0.5(11) . . . . ?
C79 C80 C81 C82 -0.5(11) . . . . ?
C80 C81 C82 C77 1.5(10) . . . . ?
C80 C81 C82 C92 -173.9(6) . . . . ?
C78 C77 C82 C81 -2.3(10) . . . . ?
C76 C77 C82 C81 177.5(6) . . . . ?
C78 C77 C82 C92 172.7(6) . . . . ?
C76 C77 C82 C92 -7.6(10) . . . . ?
C79 C78 C83 C84 -75.6(8) . . . . ?
C77 C78 C83 C84 105.7(8) . . . . ?
C79 C78 C83 C88 99.7(8) . . . . ?
C77 C78 C83 C88 -79.0(9) . . . . ?
C88 C83 C84 C85 2.8(10) . . . . ?
C78 C83 C84 C85 178.0(6) . . . . ?
C88 C83 C84 C89 -175.6(7) . . . . ?
C78 C83 C84 C89 -0.4(10) . . . . ?
C83 C84 C85 C86 -1.4(11) . . . . ?
C89 C84 C85 C86 177.0(7) . . . . ?
C84 C85 C86 C87 -2.3(11) . . . . ?
C84 C85 C86 C90 -179.5(7) . . . . ?
C85 C86 C87 C88 4.8(12) . . . . ?
C90 C86 C87 C88 -178.0(7) . . . . ?
C84 C83 C88 C87 -0.5(11) . . . . ?
C78 C83 C88 C87 -175.6(7) . . . . ?
C84 C83 C88 C91 177.3(7) . . . . ?
C78 C83 C88 C91 2.1(10) . . . . ?
C86 C87 C88 C83 -3.4(12) . . . . ?
C86 C87 C88 C91 178.8(7) . . . . ?
C81 C82 C92 C97 -76.9(8) . . . . ?
C77 C82 C92 C97 107.9(8) . . . . ?
C81 C82 C92 C93 99.5(8) . . . . ?
C77 C82 C92 C93 -75.7(9) . . . . ?
C97 C92 C93 C94 -2.5(10) . . . . ?
C82 C92 C93 C94 -178.9(6) . . . . ?
C97 C92 C93 C98 177.7(6) . . . . ?
C82 C92 C93 C98 1.3(10) . . . . ?
C92 C93 C94 C95 -0.3(11) . . . . ?
C98 C93 C94 C95 179.6(7) . . . . ?
C93 C94 C95 C96 2.5(11) . . . . ?
C93 C94 C95 C99 179.6(7) . . . . ?
C94 C95 C96 C97 -2.0(10) . . . . ?
C99 C95 C96 C97 -179.1(7) . . . . ?
C95 C96 C97 C92 -0.7(10) . . . . ?
C95 C96 C97 C100 -179.7(6) . . . . ?
C93 C92 C97 C96 3.0(10) . . . . ?
C82 C92 C97 C96 179.3(6) . . . . ?
C93 C92 C97 C100 -178.0(6) . . . . ?
C82 C92 C97 C100 -1.6(10) . . . . ?
C104 O1 C101 C102 -13.4(8) . . . . ?
U1 O1 C101 C102 169.9(5) . . . . ?
O1 C101 C102 C103 33.6(8) . . . . ?
C101 C102 C103 C104 -39.7(8) . . . . ?
C101 O1 C104 C103 -12.2(8) . . . . ?
U1 O1 C104 C103 164.5(5) . . . . ?
C102 C103 C104 O1 32.2(8) . . . . ?

_refine_diff_density_max         6.997
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.178


_diffrn_standards_decay_%        0.0

