# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_tpatt
_database_code_depnum_ccdc_archive 'CCDC 1059468'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N O S2'
_chemical_formula_weight         489.62

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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.4920(15)
_cell_length_b                   9.2655(5)
_cell_length_c                   22.1072(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.766(4)
_cell_angle_gamma                90
_cell_volume                     4806.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33365
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4231
_reflns_number_gt                3863
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0451P)²+7.0184P] 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     SHELXL
_refine_ls_extinction_coef       0.00028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4231
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
S1 S 1.03349(2) 0.66398(4) 0.05559(2) 0.01717(12) Uani 1 1 d . . . . .
S2 S 1.12163(2) 0.90421(4) 0.18756(2) 0.02031(12) Uani 1 1 d . . . . .
O1 O 0.93306(5) 1.41728(12) 0.21658(5) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.78672(6) 0.86323(15) -0.07937(6) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.66772(7) 1.2020(2) -0.07031(8) 0.0285(4) Uani 1 1 d . . . . .
H1 H 0.6400 1.2763 -0.0685 0.034 Uiso 1 1 calc R U . . .
C2 C 0.69493(7) 1.14973(18) -0.01784(8) 0.0227(4) Uani 1 1 d . . . . .
H13 H 0.6860 1.1897 0.0201 0.027 Uiso 1 1 calc R U . . .
C3 C 0.73500(6) 1.03999(17) -0.01982(7) 0.0183(3) Uani 1 1 d . . . . .
H14 H 0.7535 1.0056 0.0165 0.022 Uiso 1 1 calc R U . . .
C4 C 0.74800(6) 0.98052(17) -0.07532(7) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.83672(6) 0.85245(17) -0.04182(6) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.85862(6) 0.71735(17) -0.02484(7) 0.0166(3) Uani 1 1 d . . . . .
H17 H 0.8398 0.6323 -0.0391 0.020 Uiso 1 1 calc R U . . .
C7 C 0.90745(6) 0.70615(17) 0.01257(6) 0.0161(3) Uani 1 1 d . . . . .
H18 H 0.9213 0.6132 0.0239 0.019 Uiso 1 1 calc R U . . .
C8 C 0.93688(6) 0.82903(16) 0.03415(6) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.99084(6) 0.81479(16) 0.07038(7) 0.0153(3) Uani 1 1 d . . . . .
C10 C 1.01614(6) 0.90422(16) 0.11358(6) 0.0147(3) Uani 1 1 d . . . . .
C11 C 0.99323(6) 1.04116(16) 0.13805(6) 0.0146(3) Uani 1 1 d . . . . .
C12 C 1.01453(7) 1.17389(17) 0.12086(7) 0.0203(3) Uani 1 1 d . . . . .
H21 H 1.0430 1.1770 0.0918 0.024 Uiso 1 1 calc R U . . .
C13 C 0.99522(7) 1.30241(18) 0.14502(7) 0.0218(3) Uani 1 1 d . . . . .
H22 H 1.0096 1.3923 0.1318 0.026 Uiso 1 1 calc R U . . .
C14 C 0.95471(6) 1.29821(17) 0.18874(7) 0.0177(3) Uani 1 1 d . . . . .
C15 C 0.94429(9) 1.55504(19) 0.19046(9) 0.0360(5) Uani 1 1 d . . . . .
H3 H 0.9855 1.5728 0.1923 0.054 Uiso 1 1 calc R U . . .
H2 H 0.9252 1.6305 0.2130 0.054 Uiso 1 1 calc R U . . .
H23 H 0.9299 1.5562 0.1481 0.054 Uiso 1 1 calc R U . . .
C16 C 1.08512(6) 0.71798(17) 0.10912(7) 0.0172(3) Uani 1 1 d . . . . .
C17 C 1.13841(7) 0.66316(18) 0.13192(7) 0.0210(3) Uani 1 1 d . . . . .
H5 H 1.1549 0.5753 0.1192 0.025 Uiso 1 1 calc R U . . .
C18 C 1.16251(7) 0.75307(19) 0.17423(7) 0.0240(4) Uani 1 1 d . . . . .
H4 H 1.1983 0.7349 0.1946 0.029 Uiso 1 1 calc R U . . .
C19 C 1.06969(6) 0.84708(16) 0.13483(7) 0.0162(3) Uani 1 1 d . . . . .
C20 C 0.77205(6) 0.75156(17) -0.12177(7) 0.0171(3) Uani 1 1 d . . . . .
C21 C 0.71896(7) 0.68462(19) -0.12057(7) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.6929 0.7122 -0.0911 0.027 Uiso 1 1 calc R U . . .
C22 C 0.70426(7) 0.57787(19) -0.16235(8) 0.0250(4) Uani 1 1 d . . . . .
H9 H 0.6681 0.5324 -0.1614 0.030 Uiso 1 1 calc R U . . .
C23 C 0.74216(7) 0.53698(19) -0.20558(7) 0.0240(4) Uani 1 1 d . . . . .
H6 H 0.7319 0.4638 -0.2342 0.029 Uiso 1 1 calc R U . . .
C24 C 0.79494(7) 0.60346(18) -0.20680(7) 0.0211(3) Uani 1 1 d . . . . .
H7 H 0.8209 0.5756 -0.2363 0.025 Uiso 1 1 calc R U . . .
C25 C 0.81020(7) 0.71080(17) -0.16503(7) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.8464 0.7560 -0.1660 0.022 Uiso 1 1 calc R U . . .
C26 C 0.68149(8) 1.1442(2) -0.12560(8) 0.0329(4) Uani 1 1 d . . . . .
H11 H 0.6635 1.1802 -0.1620 0.040 Uiso 1 1 calc R U . . .
C27 C 0.72121(7) 1.0345(2) -0.12809(8) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.7303 0.9955 -0.1662 0.033 Uiso 1 1 calc R U . . .
C28 C 0.86578(6) 0.97578(17) -0.02063(7) 0.0164(3) Uani 1 1 d . . . . .
H16 H 0.8517 1.0686 -0.0318 0.020 Uiso 1 1 calc R U . . .
C29 C 0.91486(6) 0.96393(16) 0.01657(7) 0.0158(3) Uani 1 1 d . . . . .
H15 H 0.9339 1.0491 0.0304 0.019 Uiso 1 1 calc R U . . .
C30 C 0.95251(6) 1.03942(17) 0.18215(7) 0.0173(3) Uani 1 1 d . . . . .
H20 H 0.9376 0.9498 0.1950 0.021 Uiso 1 1 calc R U . . .
C31 C 0.93364(7) 1.16618(17) 0.20718(7) 0.0181(3) Uani 1 1 d . . . . .
H19 H 0.9061 1.1630 0.2372 0.022 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
S1 C16 1.7273(16) . ?
S1 C9 1.7593(15) . ?
S2 C19 1.7293(15) . ?
S2 C18 1.7314(17) . ?
O1 C14 1.3729(19) . ?
O1 C15 1.431(2) . ?
N1 C5 1.4085(19) . ?
N1 C4 1.423(2) . ?
N1 C20 1.427(2) . ?
C1 C2 1.384(3) . ?
C1 C26 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(2) . ?
C2 H13 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H14 0.9500 . ?
C4 C27 1.391(2) . ?
C5 C6 1.398(2) . ?
C5 C28 1.400(2) . ?
C6 C7 1.385(2) . ?
C6 H17 0.9500 . ?
C7 C8 1.404(2) . ?
C7 H18 0.9500 . ?
C8 C29 1.401(2) . ?
C8 C9 1.472(2) . ?
C9 C10 1.377(2) . ?
C10 C19 1.424(2) . ?
C10 C11 1.490(2) . ?
C11 C12 1.388(2) . ?
C11 C30 1.398(2) . ?
C12 C13 1.390(2) . ?
C12 H21 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H22 0.9500 . ?
C14 C31 1.388(2) . ?
C15 H3 0.9800 . ?
C15 H2 0.9800 . ?
C15 H23 0.9800 . ?
C16 C19 1.380(2) . ?
C16 C17 1.421(2) . ?
C17 C18 1.356(2) . ?
C17 H5 0.9500 . ?
C18 H4 0.9500 . ?
C20 C21 1.394(2) . ?
C20 C25 1.394(2) . ?
C21 C22 1.386(2) . ?
C21 H10 0.9500 . ?
C22 C23 1.390(2) . ?
C22 H9 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H6 0.9500 . ?
C24 C25 1.392(2) . ?
C24 H7 0.9500 . ?
C25 H8 0.9500 . ?
C26 C27 1.383(2) . ?
C26 H11 0.9500 . ?
C27 H12 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H16 0.9500 . ?
C29 H15 0.9500 . ?
C30 C31 1.381(2) . ?
C30 H20 0.9500 . ?
C31 H19 0.9500 . ?

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
C16 S1 C9 91.72(7) . . ?
C19 S2 C18 90.96(8) . . ?
C14 O1 C15 117.17(12) . . ?
C5 N1 C4 122.31(13) . . ?
C5 N1 C20 120.25(13) . . ?
C4 N1 C20 117.40(12) . . ?
C2 C1 C26 119.06(16) . . ?
C2 C1 H1 120.5 . . ?
C26 C1 H1 120.5 . . ?
C1 C2 C3 121.07(15) . . ?
C1 C2 H13 119.5 . . ?
C3 C2 H13 119.5 . . ?
C2 C3 C4 119.73(15) . . ?
C2 C3 H14 120.1 . . ?
C4 C3 H14 120.1 . . ?
C27 C4 C3 119.14(15) . . ?
C27 C4 N1 119.11(14) . . ?
C3 C4 N1 121.73(14) . . ?
C6 C5 C28 118.27(14) . . ?
C6 C5 N1 120.49(14) . . ?
C28 C5 N1 121.23(14) . . ?
C7 C6 C5 120.72(14) . . ?
C7 C6 H17 119.6 . . ?
C5 C6 H17 119.6 . . ?
C6 C7 C8 121.49(14) . . ?
C6 C7 H18 119.3 . . ?
C8 C7 H18 119.3 . . ?
C29 C8 C7 117.40(13) . . ?
C29 C8 C9 121.85(13) . . ?
C7 C8 C9 120.62(14) . . ?
C10 C9 C8 130.89(14) . . ?
C10 C9 S1 112.10(11) . . ?
C8 C9 S1 116.95(11) . . ?
C9 C10 C19 110.48(13) . . ?
C9 C10 C11 127.79(13) . . ?
C19 C10 C11 121.72(13) . . ?
C12 C11 C30 117.97(14) . . ?
C12 C11 C10 120.91(13) . . ?
C30 C11 C10 120.97(13) . . ?
C11 C12 C13 121.68(14) . . ?
C11 C12 H21 119.2 . . ?
C13 C12 H21 119.2 . . ?
C14 C13 C12 119.38(15) . . ?
C14 C13 H22 120.3 . . ?
C12 C13 H22 120.3 . . ?
O1 C14 C13 124.78(14) . . ?
O1 C14 C31 115.56(13) . . ?
C13 C14 C31 119.66(14) . . ?
O1 C15 H3 109.5 . . ?
O1 C15 H2 109.5 . . ?
H3 C15 H2 109.5 . . ?
O1 C15 H23 109.5 . . ?
H3 C15 H23 109.5 . . ?
H2 C15 H23 109.5 . . ?
C19 C16 C17 114.09(14) . . ?
C19 C16 S1 110.09(11) . . ?
C17 C16 S1 135.82(13) . . ?
C18 C17 C16 110.89(14) . . ?
C18 C17 H5 124.6 . . ?
C16 C17 H5 124.6 . . ?
C17 C18 S2 113.44(12) . . ?
C17 C18 H4 123.3 . . ?
S2 C18 H4 123.3 . . ?
C16 C19 C10 115.59(14) . . ?
C16 C19 S2 110.61(11) . . ?
C10 C19 S2 133.80(12) . . ?
C21 C20 C25 119.86(14) . . ?
C21 C20 N1 119.86(14) . . ?
C25 C20 N1 120.27(14) . . ?
C22 C21 C20 119.95(15) . . ?
C22 C21 H10 120.0 . . ?
C20 C21 H10 120.0 . . ?
C21 C22 C23 120.37(16) . . ?
C21 C22 H9 119.8 . . ?
C23 C22 H9 119.8 . . ?
C24 C23 C22 119.71(15) . . ?
C24 C23 H6 120.1 . . ?
C22 C23 H6 120.1 . . ?
C23 C24 C25 120.44(15) . . ?
C23 C24 H7 119.8 . . ?
C25 C24 H7 119.8 . . ?
C24 C25 C20 119.67(15) . . ?
C24 C25 H8 120.2 . . ?
C20 C25 H8 120.2 . . ?
C27 C26 C1 120.35(17) . . ?
C27 C26 H11 119.8 . . ?
C1 C26 H11 119.8 . . ?
C26 C27 C4 120.63(16) . . ?
C26 C27 H12 119.7 . . ?
C4 C27 H12 119.7 . . ?
C29 C28 C5 120.76(14) . . ?
C29 C28 H16 119.6 . . ?
C5 C28 H16 119.6 . . ?
C28 C29 C8 121.35(14) . . ?
C28 C29 H15 119.3 . . ?
C8 C29 H15 119.3 . . ?
C31 C30 C11 120.88(14) . . ?
C31 C30 H20 119.6 . . ?
C11 C30 H20 119.6 . . ?
C30 C31 C14 120.40(14) . . ?
C30 C31 H19 119.8 . . ?
C14 C31 H19 119.8 . . ?

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
C26 C1 C2 C3 -0.8(3) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C27 1.2(2) . . . . ?
C2 C3 C4 N1 -176.92(14) . . . . ?
C5 N1 C4 C27 143.04(16) . . . . ?
C20 N1 C4 C27 -39.4(2) . . . . ?
C5 N1 C4 C3 -38.8(2) . . . . ?
C20 N1 C4 C3 138.71(15) . . . . ?
C4 N1 C5 C6 148.97(15) . . . . ?
C20 N1 C5 C6 -28.5(2) . . . . ?
C4 N1 C5 C28 -31.1(2) . . . . ?
C20 N1 C5 C28 151.42(14) . . . . ?
C28 C5 C6 C7 0.7(2) . . . . ?
N1 C5 C6 C7 -179.34(13) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C6 C7 C8 C29 0.2(2) . . . . ?
C6 C7 C8 C9 -175.74(13) . . . . ?
C29 C8 C9 C10 31.3(2) . . . . ?
C7 C8 C9 C10 -152.93(16) . . . . ?
C29 C8 C9 S1 -145.52(12) . . . . ?
C7 C8 C9 S1 30.26(18) . . . . ?
C16 S1 C9 C10 1.47(12) . . . . ?
C16 S1 C9 C8 178.86(12) . . . . ?
C8 C9 C10 C19 -177.92(14) . . . . ?
S1 C9 C10 C19 -0.99(16) . . . . ?
C8 C9 C10 C11 3.3(3) . . . . ?
S1 C9 C10 C11 -179.77(12) . . . . ?
C9 C10 C11 C12 -105.20(18) . . . . ?
C19 C10 C11 C12 76.15(19) . . . . ?
C9 C10 C11 C30 79.3(2) . . . . ?
C19 C10 C11 C30 -99.35(17) . . . . ?
C30 C11 C12 C13 -1.8(2) . . . . ?
C10 C11 C12 C13 -177.46(15) . . . . ?
C11 C12 C13 C14 1.8(2) . . . . ?
C15 O1 C14 C13 13.0(2) . . . . ?
C15 O1 C14 C31 -167.30(16) . . . . ?
C12 C13 C14 O1 178.93(15) . . . . ?
C12 C13 C14 C31 -0.7(2) . . . . ?
C9 S1 C16 C19 -1.52(12) . . . . ?
C9 S1 C16 C17 179.14(17) . . . . ?
C19 C16 C17 C18 -0.5(2) . . . . ?
S1 C16 C17 C18 178.79(14) . . . . ?
C16 C17 C18 S2 0.23(19) . . . . ?
C19 S2 C18 C17 0.08(14) . . . . ?
C17 C16 C19 C10 -179.22(13) . . . . ?
S1 C16 C19 C10 1.28(17) . . . . ?
C17 C16 C19 S2 0.60(17) . . . . ?
S1 C16 C19 S2 -178.90(8) . . . . ?
C9 C10 C19 C16 -0.18(19) . . . . ?
C11 C10 C19 C16 178.68(13) . . . . ?
C9 C10 C19 S2 -179.95(12) . . . . ?
C11 C10 C19 S2 -1.1(2) . . . . ?
C18 S2 C19 C16 -0.38(12) . . . . ?
C18 S2 C19 C10 179.39(16) . . . . ?
C5 N1 C20 C21 124.80(16) . . . . ?
C4 N1 C20 C21 -52.8(2) . . . . ?
C5 N1 C20 C25 -56.3(2) . . . . ?
C4 N1 C20 C25 126.14(15) . . . . ?
C25 C20 C21 C22 0.0(2) . . . . ?
N1 C20 C21 C22 178.92(14) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C20 0.0(2) . . . . ?
C21 C20 C25 C24 0.0(2) . . . . ?
N1 C20 C25 C24 -178.88(14) . . . . ?
C2 C1 C26 C27 1.0(3) . . . . ?
C1 C26 C27 C4 -0.1(3) . . . . ?
C3 C4 C27 C26 -1.0(3) . . . . ?
N1 C4 C27 C26 177.18(17) . . . . ?
C6 C5 C28 C29 -0.4(2) . . . . ?
N1 C5 C28 C29 179.71(13) . . . . ?
C5 C28 C29 C8 -0.1(2) . . . . ?
C7 C8 C29 C28 0.1(2) . . . . ?
C9 C8 C29 C28 176.06(13) . . . . ?
C12 C11 C30 C31 0.8(2) . . . . ?
C10 C11 C30 C31 176.41(14) . . . . ?
C11 C30 C31 C14 0.3(2) . . . . ?
O1 C14 C31 C30 -179.97(14) . . . . ?
C13 C14 C31 C30 -0.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H19 S2 0.95 3.01 3.6447(16) 125.7 2_755
C31 H19 S2 0.95 3.01 3.6447(16) 125.7 2_755

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_TPATTBOMEmes
_database_code_depnum_ccdc_archive 'CCDC 1059475'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 B N O2 S2'
_chemical_formula_weight         649.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   37.895(11)
_cell_length_b                   11.540(3)
_cell_length_c                   16.393(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.316(9)
_cell_angle_gamma                90
_cell_volume                     7004(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod_like
_exptl_crystal_colour            clear_colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   0.922
_exptl_transmission_factor_max   0.933
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Sealed_Tube
_diffrn_measurement_device_type  Bruker_D8_VENTURE
_diffrn_measurement_method       'ω and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106067
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14161
_reflns_number_gt                13133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.993

_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       'Bruker APEX2 V2014.11-0'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury CSD 2.4'
_computing_publication_material  'Mercury CSD 2.4'
_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)+(0.0350P)²+8.8531P] 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_abs_structure_details 
;
 Flack x determined using 6062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14161
_refine_ls_number_parameters     857
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_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
S1 S 0.40654(2) 0.28660(6) 0.66713(4) 0.01541(15) Uani 1 1 d . . . . .
S2 S 0.49913(2) 0.09145(6) 0.74931(4) 0.01662(15) Uani 1 1 d . . . . .
S3 S 0.18374(2) 0.09996(6) 0.83712(4) 0.01707(15) Uani 1 1 d . . . . .
S4 S 0.27534(2) 0.29868(6) 0.84152(4) 0.01569(15) Uani 1 1 d . . . . .
O1 O 0.36998(6) 0.4471(2) 0.76974(13) 0.0223(5) Uani 1 1 d . . . . .
O2 O 0.38105(7) 0.1080(2) 0.26708(14) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.31109(6) 0.46725(19) 0.98252(13) 0.0219(5) Uani 1 1 d . . . . .
O4 O 0.30386(7) 0.0905(2) 0.47491(15) 0.0351(6) Uani 1 1 d . . . . .
C82 C 0.54387(8) -0.4428(3) 0.5547(2) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.55202(7) -0.3312(2) 0.52778(16) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.12989(7) -0.3260(2) 0.56632(16) 0.0203(6) Uani 1 1 d . . . . .
C1 C 0.52712(9) -0.6600(3) 0.6110(3) 0.0362(9) Uani 1 1 d . . . . .
H1 H 0.5212 -0.7338 0.6299 0.043 Uiso 1 1 calc R U . . .
C2 C 0.52858(9) -0.6440(3) 0.5283(3) 0.0329(9) Uani 1 1 d . . . . .
H14 H 0.5241 -0.7074 0.4906 0.040 Uiso 1 1 calc R U . . .
C3 C 0.53657(9) -0.5354(3) 0.4997(2) 0.0254(7) Uani 1 1 d . . . . .
H15 H 0.5370 -0.5247 0.4425 0.030 Uiso 1 1 calc R U . . .
C4 C 0.53507(8) -0.2325(3) 0.55620(18) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.49761(8) -0.2307(3) 0.54774(18) 0.0179(6) Uani 1 1 d . . . . .
H18 H 0.4835 -0.2948 0.5234 0.021 Uiso 1 1 calc R U . . .
C6 C 0.48123(8) -0.1358(3) 0.57484(18) 0.0169(6) Uani 1 1 d . . . . .
H19 H 0.4557 -0.1348 0.5683 0.020 Uiso 1 1 calc R U . . .
C7 C 0.50156(8) -0.0408(2) 0.61195(17) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.48338(8) 0.0566(2) 0.64387(17) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.45335(8) 0.1201(2) 0.60657(18) 0.0141(6) Uani 1 1 d . . . . .
C10 C 0.44265(7) 0.1947(2) 0.66705(18) 0.0143(6) Uani 1 1 d . . . . .
C11 C 0.42054(8) 0.3134(3) 0.77424(18) 0.0175(6) Uani 1 1 d . . . . .
C12 C 0.40667(8) 0.3951(3) 0.91874(18) 0.0172(6) Uani 1 1 d . . . . .
C13 C 0.42749(8) 0.4872(3) 0.96054(19) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.43802(8) 0.4856(3) 1.04737(19) 0.0208(7) Uani 1 1 d . . . . .
H35 H 0.4526 0.5467 1.0751 0.025 Uiso 1 1 calc R U . . .
C15 C 0.42752(9) 0.3964(3) 1.09423(19) 0.0247(7) Uani 1 1 d . . . . .
C16 C 0.43983(11) 0.3938(4) 1.1882(2) 0.0385(9) Uani 1 1 d . . . . .
H2 H 0.4192 0.3758 1.2134 0.058 Uiso 1 1 calc R U . . .
H3 H 0.4498 0.4696 1.2080 0.058 Uiso 1 1 calc R U . . .
H36 H 0.4585 0.3343 1.2041 0.058 Uiso 1 1 calc R U . . .
C17 C 0.34522(9) 0.5209(3) 0.8006(2) 0.0270(7) Uani 1 1 d . . . . .
H6 H 0.3469 0.5052 0.8601 0.041 Uiso 1 1 calc R U . . .
H5 H 0.3205 0.5056 0.7697 0.041 Uiso 1 1 calc R U . . .
H4 H 0.3513 0.6021 0.7932 0.041 Uiso 1 1 calc R U . . .
C18 C 0.46421(8) 0.1891(3) 0.74680(18) 0.0161(6) Uani 1 1 d . . . . .
C19 C 0.57534(8) -0.3153(3) 0.47187(18) 0.0183(6) Uani 1 1 d . . . . .
C20 C 0.57067(9) -0.2220(3) 0.4167(2) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.5514 -0.1692 0.4163 0.029 Uiso 1 1 calc R U . . .
C21 C 0.59369(11) -0.2051(3) 0.3625(2) 0.0337(8) Uani 1 1 d . . . . .
H10 H 0.5902 -0.1408 0.3256 0.040 Uiso 1 1 calc R U . . .
C22 C 0.62188(11) -0.2823(3) 0.3622(2) 0.0366(9) Uani 1 1 d . . . . .
H9 H 0.6376 -0.2714 0.3248 0.044 Uiso 1 1 calc R U . . .
C23 C 0.62674(10) -0.3748(3) 0.4169(2) 0.0314(8) Uani 1 1 d . . . . .
H8 H 0.6461 -0.4273 0.4173 0.038 Uiso 1 1 calc R U . . .
C24 C 0.60371(9) -0.3921(3) 0.4714(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.6073 -0.4565 0.5084 0.029 Uiso 1 1 calc R U . . .
C25 C 0.53430(10) -0.5678(3) 0.6661(3) 0.0329(8) Uani 1 1 d . . . . .
H12 H 0.5336 -0.5790 0.7232 0.039 Uiso 1 1 calc R U . . .
C26 C 0.54245(9) -0.4598(3) 0.6388(2) 0.0244(7) Uani 1 1 d . . . . .
H13 H 0.5471 -0.3969 0.6770 0.029 Uiso 1 1 calc R U . . .
C27 C 0.55576(8) -0.1399(3) 0.59370(19) 0.0187(6) Uani 1 1 d . . . . .
H17 H 0.5813 -0.1415 0.6006 0.022 Uiso 1 1 calc R U . . .
C28 C 0.53900(8) -0.0447(3) 0.62121(19) 0.0179(6) Uani 1 1 d . . . . .
H16 H 0.5533 0.0185 0.6467 0.021 Uiso 1 1 calc R U . . .
C29 C 0.43532(8) 0.1155(2) 0.51762(18) 0.0162(6) Uani 1 1 d . . . . .
C30 C 0.45426(8) 0.0911(2) 0.45495(19) 0.0175(6) Uani 1 1 d . . . . .
H26 H 0.4795 0.0770 0.4702 0.021 Uiso 1 1 calc R U . . .
C31 C 0.43728(9) 0.0869(3) 0.37152(19) 0.0205(6) Uani 1 1 d . . . . .
H25 H 0.4507 0.0687 0.3304 0.025 Uiso 1 1 calc R U . . .
C32 C 0.40043(9) 0.1095(3) 0.34797(19) 0.0214(7) Uani 1 1 d . . . . .
C33 C 0.39754(11) 0.0520(3) 0.2074(2) 0.0326(8) Uani 1 1 d . . . . .
H21 H 0.4194 0.0942 0.2025 0.049 Uiso 1 1 calc R U . . .
H20 H 0.3806 0.0508 0.1530 0.049 Uiso 1 1 calc R U . . .
H22 H 0.4039 -0.0277 0.2255 0.049 Uiso 1 1 calc R U . . .
C34 C 0.38116(8) 0.1372(3) 0.4083(2) 0.0218(7) Uani 1 1 d . . . . .
H24 H 0.3562 0.1554 0.3923 0.026 Uiso 1 1 calc R U . . .
C35 C 0.39825(8) 0.1383(3) 0.49170(19) 0.0185(6) Uani 1 1 d . . . . .
H23 H 0.3845 0.1550 0.5325 0.022 Uiso 1 1 calc R U . . .
C36 C 0.45194(8) 0.2556(3) 0.80715(18) 0.0181(6) Uani 1 1 d . . . . .
H27 H 0.4640 0.2598 0.8641 0.022 Uiso 1 1 calc R U . . .
C37 C 0.39578(8) 0.3050(3) 0.96558(19) 0.0193(6) Uani 1 1 d . . . . .
C38 C 0.37395(9) 0.2033(3) 0.9236(2) 0.0285(7) Uani 1 1 d . . . . .
H28 H 0.3903 0.1417 0.9137 0.043 Uiso 1 1 calc R U . . .
H29 H 0.3590 0.2284 0.8702 0.043 Uiso 1 1 calc R U . . .
H30 H 0.3584 0.1740 0.9597 0.043 Uiso 1 1 calc R U . . .
C39 C 0.40588(9) 0.3087(3) 1.0526(2) 0.0239(7) Uani 1 1 d . . . . .
H31 H 0.3977 0.2494 1.0843 0.029 Uiso 1 1 calc R U . . .
C40 C 0.43884(9) 0.5856(3) 0.9119(2) 0.0243(7) Uani 1 1 d . . . . .
H34 H 0.4508 0.6452 0.9506 0.037 Uiso 1 1 calc R U . . .
H33 H 0.4175 0.6189 0.8749 0.037 Uiso 1 1 calc R U . . .
H32 H 0.4556 0.5568 0.8785 0.037 Uiso 1 1 calc R U . . .
C41 C 0.24179(11) 0.3742(4) 1.3299(2) 0.0387(9) Uani 1 1 d . . . . .
H72 H 0.2197 0.3274 1.3218 0.058 Uiso 1 1 calc R U . . .
H39 H 0.2369 0.4517 1.3495 0.058 Uiso 1 1 calc R U . . .
H37 H 0.2608 0.3370 1.3715 0.058 Uiso 1 1 calc R U . . .
C42 C 0.25394(9) 0.3844(3) 1.24793(19) 0.0248(7) Uani 1 1 d . . . . .
C43 C 0.24325(8) 0.4784(3) 1.1947(2) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.2283 0.5367 1.2106 0.026 Uiso 1 1 calc R U . . .
C44 C 0.25391(8) 0.4886(3) 1.11898(19) 0.0176(6) Uani 1 1 d . . . . .
C45 C 0.27511(8) 0.4013(3) 1.09378(18) 0.0167(6) Uani 1 1 d . . . . .
C46 C 0.26145(8) 0.3280(3) 0.93443(18) 0.0176(6) Uani 1 1 d . . . . .
C47 C 0.23032(8) 0.2685(3) 0.93796(19) 0.0186(6) Uani 1 1 d . . . . .
H47 H 0.2184 0.2734 0.9832 0.022 Uiso 1 1 calc R U . . .
C48 C 0.21827(8) 0.1994(3) 0.86648(18) 0.0166(6) Uani 1 1 d . . . . .
C49 C 0.19949(8) 0.0627(2) 0.74751(17) 0.0149(6) Uani 1 1 d . . . . .
C50 C 0.18116(8) -0.0354(2) 0.69851(17) 0.0149(6) Uani 1 1 d . . . . .
C51 C 0.14344(8) -0.0409(3) 0.67377(18) 0.0171(6) Uani 1 1 d . . . . .
H60 H 0.1292 0.0215 0.6868 0.020 Uiso 1 1 calc R U . . .
C52 C 0.12656(8) -0.1358(3) 0.63056(19) 0.0182(6) Uani 1 1 d . . . . .
H59 H 0.1010 -0.1383 0.6142 0.022 Uiso 1 1 calc R U . . .
C53 C 0.14721(8) -0.2281(3) 0.61107(18) 0.0173(6) Uani 1 1 d . . . . .
C54 C 0.10678(8) -0.3101(3) 0.48742(18) 0.0182(6) Uani 1 1 d . . . . .
C55 C 0.11151(9) -0.2165(3) 0.4370(2) 0.0235(7) Uani 1 1 d . . . . .
H51 H 0.1308 -0.1637 0.4555 0.028 Uiso 1 1 calc R U . . .
C56 C 0.08841(11) -0.1998(3) 0.3600(2) 0.0325(8) Uani 1 1 d . . . . .
H50 H 0.0920 -0.1357 0.3262 0.039 Uiso 1 1 calc R U . . .
C57 C 0.06013(11) -0.2760(3) 0.3321(2) 0.0372(9) Uani 1 1 d . . . . .
H38 H 0.0444 -0.2648 0.2793 0.045 Uiso 1 1 calc R U . . .
C58 C 0.27587(9) 0.3010(3) 1.2236(2) 0.0237(7) Uani 1 1 d . . . . .
H71 H 0.2841 0.2383 1.2603 0.028 Uiso 1 1 calc R U . . .
C59 C 0.28626(8) 0.3061(3) 1.14710(19) 0.0193(6) Uani 1 1 d . . . . .
C60 C 0.24233(9) 0.5915(3) 1.0635(2) 0.0258(7) Uani 1 1 d . . . . .
H41 H 0.2293 0.6463 1.0919 0.039 Uiso 1 1 calc R U . . .
H42 H 0.2264 0.5657 1.0114 0.039 Uiso 1 1 calc R U . . .
H43 H 0.2637 0.6295 1.0509 0.039 Uiso 1 1 calc R U . . .
C61 C 0.33541(9) 0.5394(3) 1.0403(2) 0.0269(7) Uani 1 1 d . . . . .
H44 H 0.3301 0.6210 1.0264 0.040 Uiso 1 1 calc R U . . .
H46 H 0.3603 0.5222 1.0366 0.040 Uiso 1 1 calc R U . . .
H45 H 0.3323 0.5241 1.0972 0.040 Uiso 1 1 calc R U . . .
C62 C 0.23980(8) 0.2035(2) 0.80858(18) 0.0144(6) Uani 1 1 d . . . . .
C63 C 0.22939(8) 0.1258(2) 0.73886(17) 0.0135(6) Uani 1 1 d . . . . .
C64 C 0.05511(10) -0.3685(3) 0.3821(2) 0.0329(8) Uani 1 1 d . . . . .
H49 H 0.0357 -0.4206 0.3633 0.039 Uiso 1 1 calc R U . . .
C65 C 0.07805(9) -0.3864(3) 0.4591(2) 0.0240(7) Uani 1 1 d . . . . .
H48 H 0.0743 -0.4504 0.4927 0.029 Uiso 1 1 calc R U . . .
C66 C 0.13823(8) -0.4383(3) 0.6009(2) 0.0189(6) Uani 1 1 d . . . . .
C67 C 0.14474(9) -0.5308(3) 0.5518(2) 0.0249(7) Uani 1 1 d . . . . .
H56 H 0.1439 -0.5197 0.4939 0.030 Uiso 1 1 calc R U . . .
C68 C 0.15253(9) -0.6393(3) 0.5875(3) 0.0334(9) Uani 1 1 d . . . . .
H55 H 0.1565 -0.7025 0.5534 0.040 Uiso 1 1 calc R U . . .
C69 C 0.15462(9) -0.6572(3) 0.6711(3) 0.0354(9) Uani 1 1 d . . . . .
H52 H 0.1602 -0.7318 0.6949 0.042 Uiso 1 1 calc R U . . .
C70 C 0.14851(10) -0.5651(3) 0.7204(2) 0.0338(8) Uani 1 1 d . . . . .
H53 H 0.1499 -0.5767 0.7783 0.041 Uiso 1 1 calc R U . . .
C71 C 0.14040(9) -0.4557(3) 0.6860(2) 0.0248(7) Uani 1 1 d . . . . .
H54 H 0.1363 -0.3929 0.7203 0.030 Uiso 1 1 calc R U . . .
C72 C 0.18462(8) -0.2241(3) 0.63622(18) 0.0177(6) Uani 1 1 d . . . . .
H57 H 0.1988 -0.2869 0.6238 0.021 Uiso 1 1 calc R U . . .
C73 C 0.20123(8) -0.1290(3) 0.67921(18) 0.0165(6) Uani 1 1 d . . . . .
H58 H 0.2268 -0.1273 0.6960 0.020 Uiso 1 1 calc R U . . .
C74 C 0.24813(8) 0.1168(2) 0.66860(18) 0.0151(6) Uani 1 1 d . . . . .
C75 C 0.28553(8) 0.1341(3) 0.68091(19) 0.0201(6) Uani 1 1 d . . . . .
H67 H 0.2990 0.1512 0.7354 0.024 Uiso 1 1 calc R U . . .
C76 C 0.30321(9) 0.1266(3) 0.6153(2) 0.0248(7) Uani 1 1 d . . . . .
H66 H 0.3285 0.1402 0.6249 0.030 Uiso 1 1 calc R U . . .
C77 C 0.28400(10) 0.0990(3) 0.5356(2) 0.0247(7) Uani 1 1 d . . . . .
C78 C 0.28679(12) 0.0334(4) 0.3994(2) 0.0442(11) Uani 1 1 d . . . . .
H63 H 0.2772 -0.0415 0.4128 0.066 Uiso 1 1 calc R U . . .
H62 H 0.3045 0.0208 0.3646 0.066 Uiso 1 1 calc R U . . .
H61 H 0.2670 0.0816 0.3691 0.066 Uiso 1 1 calc R U . . .
C79 C 0.24685(9) 0.0830(3) 0.52146(19) 0.0235(7) Uani 1 1 d . . . . .
H65 H 0.2335 0.0650 0.4670 0.028 Uiso 1 1 calc R U . . .
C84 C 0.22931(9) 0.0934(3) 0.58757(19) 0.0189(6) Uani 1 1 d . . . . .
H64 H 0.2038 0.0842 0.5772 0.023 Uiso 1 1 calc R U . . .
C83 C 0.30915(10) 0.2107(3) 1.1221(2) 0.0296(8) Uani 1 1 d . . . . .
H69 H 0.3211 0.1678 1.1719 0.044 Uiso 1 1 calc R U . . .
H68 H 0.3274 0.2446 1.0950 0.044 Uiso 1 1 calc R U . . .
H70 H 0.2938 0.1578 1.0832 0.044 Uiso 1 1 calc R U . . .
B1 B 0.39728(9) 0.3905(3) 0.8200(2) 0.0172(7) Uani 1 1 d . . . . .
B2 B 0.28452(9) 0.4044(3) 1.0044(2) 0.0172(7) Uani 1 1 d . . . . .


_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
S1 C10 1.731(3) . ?
S1 C11 1.750(3) . ?
S2 C18 1.732(3) . ?
S2 C8 1.751(3) . ?
S3 C48 1.730(3) . ?
S3 C49 1.753(3) . ?
S4 C62 1.733(3) . ?
S4 C46 1.747(3) . ?
O1 B1 1.346(4) . ?
O1 C17 1.437(4) . ?
O2 C32 1.372(4) . ?
O2 C33 1.424(4) . ?
O3 B2 1.350(4) . ?
O3 C61 1.438(4) . ?
O4 C77 1.373(4) . ?
O4 C78 1.429(4) . ?
C82 C3 1.387(4) . ?
C82 C26 1.405(5) . ?
C82 N2 1.417(4) . ?
N2 C19 1.414(4) . ?
N2 C4 1.433(4) . ?
N3 C54 1.411(4) . ?
N3 C66 1.423(4) . ?
N3 C53 1.428(4) . ?
C1 C25 1.385(6) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C2 H14 0.9500 . ?
C3 H15 0.9500 . ?
C4 C27 1.389(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.378(4) . ?
C5 H18 0.9500 . ?
C6 C7 1.403(4) . ?
C6 H19 0.9500 . ?
C7 C28 1.395(4) . ?
C7 C8 1.471(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.435(4) . ?
C9 C29 1.473(4) . ?
C10 C18 1.387(4) . ?
C11 C36 1.371(4) . ?
C11 B1 1.553(4) . ?
C12 C37 1.406(4) . ?
C12 C13 1.411(4) . ?
C12 B1 1.582(4) . ?
C13 C14 1.394(4) . ?
C13 C40 1.503(5) . ?
C14 C15 1.393(5) . ?
C14 H35 0.9500 . ?
C15 C39 1.387(5) . ?
C15 C16 1.512(5) . ?
C16 H2 0.9800 . ?
C16 H3 0.9800 . ?
C16 H36 0.9800 . ?
C17 H6 0.9800 . ?
C17 H5 0.9800 . ?
C17 H4 0.9800 . ?
C18 C36 1.406(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.395(4) . ?
C20 C21 1.385(5) . ?
C20 H11 0.9500 . ?
C21 C22 1.392(5) . ?
C21 H10 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H9 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H8 0.9500 . ?
C24 H7 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H12 0.9500 . ?
C26 H13 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H17 0.9500 . ?
C28 H16 0.9500 . ?
C29 C30 1.402(4) . ?
C29 C35 1.403(4) . ?
C30 C31 1.382(4) . ?
C30 H26 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H25 0.9500 . ?
C32 C34 1.385(4) . ?
C33 H21 0.9800 . ?
C33 H20 0.9800 . ?
C33 H22 0.9800 . ?
C34 C35 1.383(4) . ?
C34 H24 0.9500 . ?
C35 H23 0.9500 . ?
C36 H27 0.9500 . ?
C37 C39 1.397(4) . ?
C37 C38 1.514(5) . ?
C38 H28 0.9800 . ?
C38 H29 0.9800 . ?
C38 H30 0.9800 . ?
C39 H31 0.9500 . ?
C40 H34 0.9800 . ?
C40 H33 0.9800 . ?
C40 H32 0.9800 . ?
C41 C42 1.515(5) . ?
C41 H72 0.9800 . ?
C41 H39 0.9800 . ?
C41 H37 0.9800 . ?
C42 C58 1.385(5) . ?
C42 C43 1.397(5) . ?
C43 C44 1.389(4) . ?
C43 H40 0.9500 . ?
C44 C45 1.404(4) . ?
C44 C60 1.504(4) . ?
C45 C59 1.412(4) . ?
C45 B2 1.581(4) . ?
C46 C47 1.377(4) . ?
C46 B2 1.559(4) . ?
C47 C48 1.410(4) . ?
C47 H47 0.9500 . ?
C48 C62 1.378(4) . ?
C49 C63 1.379(4) . ?
C49 C50 1.474(4) . ?
C50 C73 1.395(4) . ?
C50 C51 1.402(4) . ?
C51 C52 1.385(4) . ?
C51 H60 0.9500 . ?
C52 C53 1.398(4) . ?
C52 H59 0.9500 . ?
C53 C72 1.390(4) . ?
C54 C55 1.395(4) . ?
C54 C65 1.400(4) . ?
C55 C56 1.387(5) . ?
C55 H51 0.9500 . ?
C56 C57 1.386(5) . ?
C56 H50 0.9500 . ?
C57 C64 1.383(5) . ?
C57 H38 0.9500 . ?
C58 C59 1.393(4) . ?
C58 H71 0.9500 . ?
C59 C83 1.511(5) . ?
C60 H41 0.9800 . ?
C60 H42 0.9800 . ?
C60 H43 0.9800 . ?
C61 H44 0.9800 . ?
C61 H46 0.9800 . ?
C61 H45 0.9800 . ?
C62 C63 1.440(4) . ?
C63 C74 1.480(4) . ?
C64 C65 1.388(5) . ?
C64 H49 0.9500 . ?
C65 H48 0.9500 . ?
C66 C67 1.391(5) . ?
C66 C71 1.393(5) . ?
C67 C68 1.387(5) . ?
C67 H56 0.9500 . ?
C68 C69 1.371(6) . ?
C68 H55 0.9500 . ?
C69 C70 1.384(6) . ?
C69 H52 0.9500 . ?
C70 C71 1.390(5) . ?
C70 H53 0.9500 . ?
C71 H54 0.9500 . ?
C72 C73 1.381(4) . ?
C72 H57 0.9500 . ?
C73 H58 0.9500 . ?
C74 C84 1.394(4) . ?
C74 C75 1.403(4) . ?
C75 C76 1.385(5) . ?
C75 H67 0.9500 . ?
C76 C77 1.390(5) . ?
C76 H66 0.9500 . ?
C77 C79 1.390(5) . ?
C78 H63 0.9800 . ?
C78 H62 0.9800 . ?
C78 H61 0.9800 . ?
C79 C84 1.392(4) . ?
C79 H65 0.9500 . ?
C84 H64 0.9500 . ?
C83 H69 0.9800 . ?
C83 H68 0.9800 . ?
C83 H70 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
C10 S1 C11 92.21(14) . . ?
C18 S2 C8 91.63(14) . . ?
C48 S3 C49 91.35(14) . . ?
C62 S4 C46 92.04(15) . . ?
B1 O1 C17 123.1(3) . . ?
C32 O2 C33 116.6(3) . . ?
B2 O3 C61 123.1(2) . . ?
C77 O4 C78 116.3(3) . . ?
C3 C82 C26 119.1(3) . . ?
C3 C82 N2 121.6(3) . . ?
C26 C82 N2 119.3(3) . . ?
C19 N2 C82 121.8(2) . . ?
C19 N2 C4 119.5(2) . . ?
C82 N2 C4 118.6(2) . . ?
C54 N3 C66 121.7(2) . . ?
C54 N3 C53 119.7(2) . . ?
C66 N3 C53 118.5(2) . . ?
C25 C1 C2 119.7(3) . . ?
C25 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H14 119.8 . . ?
C3 C2 H14 119.8 . . ?
C82 C3 C2 120.1(3) . . ?
C82 C3 H15 119.9 . . ?
C2 C3 H15 119.9 . . ?
C27 C4 C5 119.9(3) . . ?
C27 C4 N2 120.4(3) . . ?
C5 C4 N2 119.7(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H18 120.1 . . ?
C4 C5 H18 120.1 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H19 119.4 . . ?
C7 C6 H19 119.4 . . ?
C28 C7 C6 118.2(3) . . ?
C28 C7 C8 122.0(3) . . ?
C6 C7 C8 119.7(3) . . ?
C9 C8 C7 130.7(3) . . ?
C9 C8 S2 112.9(2) . . ?
C7 C8 S2 116.1(2) . . ?
C8 C9 C10 109.9(3) . . ?
C8 C9 C29 125.6(3) . . ?
C10 C9 C29 124.5(3) . . ?
C18 C10 C9 115.3(2) . . ?
C18 C10 S1 109.5(2) . . ?
C9 C10 S1 135.0(2) . . ?
C36 C11 B1 128.6(3) . . ?
C36 C11 S1 111.1(2) . . ?
B1 C11 S1 120.3(2) . . ?
C37 C12 C13 119.4(3) . . ?
C37 C12 B1 120.4(3) . . ?
C13 C12 B1 120.2(3) . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 C40 120.0(3) . . ?
C12 C13 C40 120.3(3) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H35 119.4 . . ?
C15 C14 H35 119.4 . . ?
C39 C15 C14 118.5(3) . . ?
C39 C15 C16 120.5(3) . . ?
C14 C15 C16 121.0(3) . . ?
C15 C16 H2 109.5 . . ?
C15 C16 H3 109.5 . . ?
H2 C16 H3 109.5 . . ?
C15 C16 H36 109.5 . . ?
H2 C16 H36 109.5 . . ?
H3 C16 H36 109.5 . . ?
O1 C17 H6 109.5 . . ?
O1 C17 H5 109.5 . . ?
H6 C17 H5 109.5 . . ?
O1 C17 H4 109.5 . . ?
H6 C17 H4 109.5 . . ?
H5 C17 H4 109.5 . . ?
C10 C18 C36 114.9(3) . . ?
C10 C18 S2 110.2(2) . . ?
C36 C18 S2 134.7(2) . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 N2 120.7(3) . . ?
C24 C19 N2 120.7(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H11 119.5 . . ?
C19 C20 H11 119.5 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H10 119.9 . . ?
C22 C21 H10 119.9 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H9 120.4 . . ?
C21 C22 H9 120.4 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H8 119.6 . . ?
C24 C23 H8 119.6 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H7 119.9 . . ?
C19 C24 H7 119.9 . . ?
C26 C25 C1 120.5(4) . . ?
C26 C25 H12 119.7 . . ?
C1 C25 H12 119.7 . . ?
C25 C26 C82 120.1(3) . . ?
C25 C26 H13 119.9 . . ?
C82 C26 H13 119.9 . . ?
C4 C27 C28 119.8(3) . . ?
C4 C27 H17 120.1 . . ?
C28 C27 H17 120.1 . . ?
C27 C28 C7 121.0(3) . . ?
C27 C28 H16 119.5 . . ?
C7 C28 H16 119.5 . . ?
C30 C29 C35 116.9(3) . . ?
C30 C29 C9 122.1(3) . . ?
C35 C29 C9 121.1(3) . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 H26 119.0 . . ?
C29 C30 H26 119.0 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H25 120.1 . . ?
C32 C31 H25 120.1 . . ?
O2 C32 C34 116.0(3) . . ?
O2 C32 C31 124.3(3) . . ?
C34 C32 C31 119.7(3) . . ?
O2 C33 H21 109.5 . . ?
O2 C33 H20 109.5 . . ?
H21 C33 H20 109.5 . . ?
O2 C33 H22 109.5 . . ?
H21 C33 H22 109.5 . . ?
H20 C33 H22 109.5 . . ?
C32 C34 C35 120.1(3) . . ?
C32 C34 H24 120.0 . . ?
C35 C34 H24 120.0 . . ?
C34 C35 C29 121.7(3) . . ?
C34 C35 H23 119.2 . . ?
C29 C35 H23 119.2 . . ?
C11 C36 C18 112.2(3) . . ?
C11 C36 H27 123.9 . . ?
C18 C36 H27 123.9 . . ?
C39 C37 C12 119.1(3) . . ?
C39 C37 C38 119.5(3) . . ?
C12 C37 C38 121.4(3) . . ?
C37 C38 H28 109.5 . . ?
C37 C38 H29 109.5 . . ?
H28 C38 H29 109.5 . . ?
C37 C38 H30 109.5 . . ?
H28 C38 H30 109.5 . . ?
H29 C38 H30 109.5 . . ?
C15 C39 C37 121.9(3) . . ?
C15 C39 H31 119.0 . . ?
C37 C39 H31 119.0 . . ?
C13 C40 H34 109.5 . . ?
C13 C40 H33 109.5 . . ?
H34 C40 H33 109.5 . . ?
C13 C40 H32 109.5 . . ?
H34 C40 H32 109.5 . . ?
H33 C40 H32 109.5 . . ?
C42 C41 H72 109.5 . . ?
C42 C41 H39 109.5 . . ?
H72 C41 H39 109.5 . . ?
C42 C41 H37 109.5 . . ?
H72 C41 H37 109.5 . . ?
H39 C41 H37 109.5 . . ?
C58 C42 C43 118.1(3) . . ?
C58 C42 C41 121.1(3) . . ?
C43 C42 C41 120.8(3) . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H40 119.2 . . ?
C42 C43 H40 119.2 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 C60 120.3(3) . . ?
C45 C44 C60 120.0(3) . . ?
C44 C45 C59 119.4(3) . . ?
C44 C45 B2 120.9(3) . . ?
C59 C45 B2 119.6(3) . . ?
C47 C46 B2 127.1(3) . . ?
C47 C46 S4 111.1(2) . . ?
B2 C46 S4 121.6(2) . . ?
C46 C47 C48 112.1(3) . . ?
C46 C47 H47 124.0 . . ?
C48 C47 H47 124.0 . . ?
C62 C48 C47 114.7(3) . . ?
C62 C48 S3 110.8(2) . . ?
C47 C48 S3 134.3(2) . . ?
C63 C49 C50 130.6(3) . . ?
C63 C49 S3 113.0(2) . . ?
C50 C49 S3 116.1(2) . . ?
C73 C50 C51 118.1(3) . . ?
C73 C50 C49 120.1(3) . . ?
C51 C50 C49 121.7(3) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H60 119.5 . . ?
C50 C51 H60 119.5 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H59 120.0 . . ?
C53 C52 H59 120.0 . . ?
C72 C53 C52 119.5(3) . . ?
C72 C53 N3 120.4(3) . . ?
C52 C53 N3 120.1(3) . . ?
C55 C54 C65 118.7(3) . . ?
C55 C54 N3 120.7(3) . . ?
C65 C54 N3 120.6(3) . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H51 119.6 . . ?
C54 C55 H51 119.6 . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H50 119.8 . . ?
C55 C56 H50 119.8 . . ?
C56 C57 C64 119.3(3) . . ?
C56 C57 H38 120.4 . . ?
C64 C57 H38 120.4 . . ?
C42 C58 C59 122.2(3) . . ?
C42 C58 H71 118.9 . . ?
C59 C58 H71 118.9 . . ?
C58 C59 C45 119.0(3) . . ?
C58 C59 C83 120.1(3) . . ?
C45 C59 C83 120.8(3) . . ?
C44 C60 H41 109.5 . . ?
C44 C60 H42 109.5 . . ?
H41 C60 H42 109.5 . . ?
C44 C60 H43 109.5 . . ?
H41 C60 H43 109.5 . . ?
H42 C60 H43 109.5 . . ?
O3 C61 H44 109.5 . . ?
O3 C61 H46 109.5 . . ?
H44 C61 H46 109.5 . . ?
O3 C61 H45 109.5 . . ?
H44 C61 H45 109.5 . . ?
H46 C61 H45 109.5 . . ?
C48 C62 C63 115.0(3) . . ?
C48 C62 S4 110.0(2) . . ?
C63 C62 S4 134.9(2) . . ?
C49 C63 C62 109.8(3) . . ?
C49 C63 C74 125.8(3) . . ?
C62 C63 C74 124.4(3) . . ?
C65 C64 C57 121.0(3) . . ?
C65 C64 H49 119.5 . . ?
C57 C64 H49 119.5 . . ?
C64 C65 C54 120.0(3) . . ?
C64 C65 H48 120.0 . . ?
C54 C65 H48 120.0 . . ?
C67 C66 C71 119.3(3) . . ?
C67 C66 N3 121.3(3) . . ?
C71 C66 N3 119.4(3) . . ?
C68 C67 C66 119.7(3) . . ?
C68 C67 H56 120.1 . . ?
C66 C67 H56 120.1 . . ?
C69 C68 C67 121.3(3) . . ?
C69 C68 H55 119.4 . . ?
C67 C68 H55 119.4 . . ?
C68 C69 C70 119.1(3) . . ?
C68 C69 H52 120.4 . . ?
C70 C69 H52 120.4 . . ?
C69 C70 C71 120.7(3) . . ?
C69 C70 H53 119.6 . . ?
C71 C70 H53 119.6 . . ?
C70 C71 C66 119.8(3) . . ?
C70 C71 H54 120.1 . . ?
C66 C71 H54 120.1 . . ?
C73 C72 C53 120.2(3) . . ?
C73 C72 H57 119.9 . . ?
C53 C72 H57 119.9 . . ?
C72 C73 C50 121.3(3) . . ?
C72 C73 H58 119.4 . . ?
C50 C73 H58 119.4 . . ?
C84 C74 C75 117.4(3) . . ?
C84 C74 C63 121.5(3) . . ?
C75 C74 C63 121.1(3) . . ?
C76 C75 C74 121.4(3) . . ?
C76 C75 H67 119.3 . . ?
C74 C75 H67 119.3 . . ?
C77 C76 C75 120.1(3) . . ?
C77 C76 H66 120.0 . . ?
C75 C76 H66 120.0 . . ?
O4 C77 C76 116.1(3) . . ?
O4 C77 C79 124.2(3) . . ?
C76 C77 C79 119.7(3) . . ?
O4 C78 H63 109.5 . . ?
O4 C78 H62 109.5 . . ?
H63 C78 H62 109.5 . . ?
O4 C78 H61 109.5 . . ?
H63 C78 H61 109.5 . . ?
H62 C78 H61 109.5 . . ?
C84 C79 C77 119.6(3) . . ?
C84 C79 H65 120.2 . . ?
C77 C79 H65 120.2 . . ?
C79 C84 C74 121.8(3) . . ?
C79 C84 H64 119.1 . . ?
C74 C84 H64 119.1 . . ?
C59 C83 H69 109.5 . . ?
C59 C83 H68 109.5 . . ?
H69 C83 H68 109.5 . . ?
C59 C83 H70 109.5 . . ?
H69 C83 H70 109.5 . . ?
H68 C83 H70 109.5 . . ?
O1 B1 C11 115.1(3) . . ?
O1 B1 C12 125.8(3) . . ?
C11 B1 C12 119.1(3) . . ?
O3 B2 C46 116.2(3) . . ?
O3 B2 C45 125.9(3) . . ?
C46 B2 C45 117.9(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
C3 C82 N2 C19 -42.6(4) . . . . ?
C26 C82 N2 C19 138.6(3) . . . . ?
C3 C82 N2 C4 135.3(3) . . . . ?
C26 C82 N2 C4 -43.5(4) . . . . ?
C25 C1 C2 C3 -1.2(5) . . . . ?
C26 C82 C3 C2 -1.1(5) . . . . ?
N2 C82 C3 C2 -179.9(3) . . . . ?
C1 C2 C3 C82 1.3(5) . . . . ?
C19 N2 C4 C27 -54.7(4) . . . . ?
C82 N2 C4 C27 127.3(3) . . . . ?
C19 N2 C4 C5 126.7(3) . . . . ?
C82 N2 C4 C5 -51.2(4) . . . . ?
C27 C4 C5 C6 1.6(4) . . . . ?
N2 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C28 -0.3(4) . . . . ?
C5 C6 C7 C8 -177.0(3) . . . . ?
C28 C7 C8 C9 133.5(3) . . . . ?
C6 C7 C8 C9 -49.9(4) . . . . ?
C28 C7 C8 S2 -53.1(3) . . . . ?
C6 C7 C8 S2 123.5(3) . . . . ?
C18 S2 C8 C9 2.3(2) . . . . ?
C18 S2 C8 C7 -172.2(2) . . . . ?
C7 C8 C9 C10 171.2(3) . . . . ?
S2 C8 C9 C10 -2.3(3) . . . . ?
C7 C8 C9 C29 -10.4(5) . . . . ?
S2 C8 C9 C29 176.1(2) . . . . ?
C8 C9 C10 C18 1.1(4) . . . . ?
C29 C9 C10 C18 -177.4(3) . . . . ?
C8 C9 C10 S1 -173.7(2) . . . . ?
C29 C9 C10 S1 7.9(5) . . . . ?
C11 S1 C10 C18 -1.1(2) . . . . ?
C11 S1 C10 C9 173.9(3) . . . . ?
C10 S1 C11 C36 1.2(2) . . . . ?
C10 S1 C11 B1 -176.7(2) . . . . ?
C37 C12 C13 C14 2.2(4) . . . . ?
B1 C12 C13 C14 -174.9(3) . . . . ?
C37 C12 C13 C40 -178.8(3) . . . . ?
B1 C12 C13 C40 4.1(4) . . . . ?
C12 C13 C14 C15 -1.9(4) . . . . ?
C40 C13 C14 C15 179.1(3) . . . . ?
C13 C14 C15 C39 -0.6(4) . . . . ?
C13 C14 C15 C16 178.4(3) . . . . ?
C9 C10 C18 C36 -175.2(3) . . . . ?
S1 C10 C18 C36 0.8(3) . . . . ?
C9 C10 C18 S2 0.7(3) . . . . ?
S1 C10 C18 S2 176.72(15) . . . . ?
C8 S2 C18 C10 -1.7(2) . . . . ?
C8 S2 C18 C36 173.1(3) . . . . ?
C82 N2 C19 C20 149.6(3) . . . . ?
C4 N2 C19 C20 -28.3(4) . . . . ?
C82 N2 C19 C24 -31.1(4) . . . . ?
C4 N2 C19 C24 151.1(3) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
N2 C19 C20 C21 179.2(3) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C19 -0.4(6) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
N2 C19 C24 C23 -179.2(3) . . . . ?
C2 C1 C25 C26 0.8(5) . . . . ?
C1 C25 C26 C82 -0.6(5) . . . . ?
C3 C82 C26 C25 0.7(5) . . . . ?
N2 C82 C26 C25 179.6(3) . . . . ?
C5 C4 C27 C28 -1.3(4) . . . . ?
N2 C4 C27 C28 -179.8(3) . . . . ?
C4 C27 C28 C7 0.2(5) . . . . ?
C6 C7 C28 C27 0.6(4) . . . . ?
C8 C7 C28 C27 177.2(3) . . . . ?
C8 C9 C29 C30 -30.4(4) . . . . ?
C10 C9 C29 C30 147.7(3) . . . . ?
C8 C9 C29 C35 151.1(3) . . . . ?
C10 C9 C29 C35 -30.7(4) . . . . ?
C35 C29 C30 C31 -1.4(4) . . . . ?
C9 C29 C30 C31 -179.9(3) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C33 O2 C32 C34 -164.4(3) . . . . ?
C33 O2 C32 C31 16.5(5) . . . . ?
C30 C31 C32 O2 179.8(3) . . . . ?
C30 C31 C32 C34 0.7(5) . . . . ?
O2 C32 C34 C35 178.6(3) . . . . ?
C31 C32 C34 C35 -2.3(5) . . . . ?
C32 C34 C35 C29 2.0(5) . . . . ?
C30 C29 C35 C34 -0.2(4) . . . . ?
C9 C29 C35 C34 178.3(3) . . . . ?
B1 C11 C36 C18 176.7(3) . . . . ?
S1 C11 C36 C18 -0.9(3) . . . . ?
C10 C18 C36 C11 0.0(4) . . . . ?
S2 C18 C36 C11 -174.5(3) . . . . ?
C13 C12 C37 C39 0.0(4) . . . . ?
B1 C12 C37 C39 177.1(3) . . . . ?
C13 C12 C37 C38 -179.0(3) . . . . ?
B1 C12 C37 C38 -1.9(4) . . . . ?
C14 C15 C39 C37 2.9(5) . . . . ?
C16 C15 C39 C37 -176.2(3) . . . . ?
C12 C37 C39 C15 -2.5(4) . . . . ?
C38 C37 C39 C15 176.4(3) . . . . ?
C58 C42 C43 C44 0.4(4) . . . . ?
C41 C42 C43 C44 -179.5(3) . . . . ?
C42 C43 C44 C45 1.8(4) . . . . ?
C42 C43 C44 C60 -179.3(3) . . . . ?
C43 C44 C45 C59 -2.0(4) . . . . ?
C60 C44 C45 C59 179.0(3) . . . . ?
C43 C44 C45 B2 174.1(3) . . . . ?
C60 C44 C45 B2 -4.9(4) . . . . ?
C62 S4 C46 C47 -1.3(2) . . . . ?
C62 S4 C46 B2 174.0(2) . . . . ?
B2 C46 C47 C48 -174.5(3) . . . . ?
S4 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C62 0.8(4) . . . . ?
C46 C47 C48 S3 174.9(3) . . . . ?
C49 S3 C48 C62 1.2(2) . . . . ?
C49 S3 C48 C47 -173.1(3) . . . . ?
C48 S3 C49 C63 -1.6(2) . . . . ?
C48 S3 C49 C50 173.4(2) . . . . ?
C63 C49 C50 C73 47.7(4) . . . . ?
S3 C49 C50 C73 -126.2(3) . . . . ?
C63 C49 C50 C51 -135.6(3) . . . . ?
S3 C49 C50 C51 50.5(3) . . . . ?
C73 C50 C51 C52 -0.7(4) . . . . ?
C49 C50 C51 C52 -177.4(3) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C72 0.7(4) . . . . ?
C51 C52 C53 N3 -179.8(3) . . . . ?
C54 N3 C53 C72 -123.3(3) . . . . ?
C66 N3 C53 C72 53.1(4) . . . . ?
C54 N3 C53 C52 57.3(4) . . . . ?
C66 N3 C53 C52 -126.3(3) . . . . ?
C66 N3 C54 C55 -149.1(3) . . . . ?
C53 N3 C54 C55 27.2(4) . . . . ?
C66 N3 C54 C65 32.6(4) . . . . ?
C53 N3 C54 C65 -151.2(3) . . . . ?
C65 C54 C55 C56 -0.5(5) . . . . ?
N3 C54 C55 C56 -178.9(3) . . . . ?
C54 C55 C56 C57 0.1(6) . . . . ?
C55 C56 C57 C64 0.3(6) . . . . ?
C43 C42 C58 C59 -2.5(4) . . . . ?
C41 C42 C58 C59 177.5(3) . . . . ?
C42 C58 C59 C45 2.2(4) . . . . ?
C42 C58 C59 C83 -177.8(3) . . . . ?
C44 C45 C59 C58 0.1(4) . . . . ?
B2 C45 C59 C58 -176.1(3) . . . . ?
C44 C45 C59 C83 -179.9(3) . . . . ?
B2 C45 C59 C83 4.0(4) . . . . ?
C47 C48 C62 C63 175.0(3) . . . . ?
S3 C48 C62 C63 -0.6(3) . . . . ?
C47 C48 C62 S4 -1.8(3) . . . . ?
S3 C48 C62 S4 -177.31(15) . . . . ?
C46 S4 C62 C48 1.8(2) . . . . ?
C46 S4 C62 C63 -174.1(3) . . . . ?
C50 C49 C63 C62 -172.5(3) . . . . ?
S3 C49 C63 C62 1.5(3) . . . . ?
C50 C49 C63 C74 8.0(5) . . . . ?
S3 C49 C63 C74 -178.0(2) . . . . ?
C48 C62 C63 C49 -0.6(4) . . . . ?
S4 C62 C63 C49 175.1(2) . . . . ?
C48 C62 C63 C74 178.9(3) . . . . ?
S4 C62 C63 C74 -5.4(5) . . . . ?
C56 C57 C64 C65 -0.4(6) . . . . ?
C57 C64 C65 C54 0.1(6) . . . . ?
C55 C54 C65 C64 0.4(5) . . . . ?
N3 C54 C65 C64 178.8(3) . . . . ?
C54 N3 C66 C67 40.5(4) . . . . ?
C53 N3 C66 C67 -135.7(3) . . . . ?
C54 N3 C66 C71 -140.4(3) . . . . ?
C53 N3 C66 C71 43.4(4) . . . . ?
C71 C66 C67 C68 1.4(5) . . . . ?
N3 C66 C67 C68 -179.5(3) . . . . ?
C66 C67 C68 C69 -1.2(5) . . . . ?
C67 C68 C69 C70 0.6(5) . . . . ?
C68 C69 C70 C71 -0.1(5) . . . . ?
C69 C70 C71 C66 0.3(5) . . . . ?
C67 C66 C71 C70 -0.9(5) . . . . ?
N3 C66 C71 C70 180.0(3) . . . . ?
C52 C53 C72 C73 -0.8(4) . . . . ?
N3 C53 C72 C73 179.8(3) . . . . ?
C53 C72 C73 C50 0.1(4) . . . . ?
C51 C50 C73 C72 0.7(4) . . . . ?
C49 C50 C73 C72 177.4(3) . . . . ?
C49 C63 C74 C84 33.9(4) . . . . ?
C62 C63 C74 C84 -145.5(3) . . . . ?
C49 C63 C74 C75 -147.4(3) . . . . ?
C62 C63 C74 C75 33.2(4) . . . . ?
C84 C74 C75 C76 -0.8(4) . . . . ?
C63 C74 C75 C76 -179.6(3) . . . . ?
C74 C75 C76 C77 -1.4(5) . . . . ?
C78 O4 C77 C76 164.0(4) . . . . ?
C78 O4 C77 C79 -16.5(5) . . . . ?
C75 C76 C77 O4 -178.3(3) . . . . ?
C75 C76 C77 C79 2.2(5) . . . . ?
O4 C77 C79 C84 179.8(3) . . . . ?
C76 C77 C79 C84 -0.7(5) . . . . ?
C77 C79 C84 C74 -1.6(5) . . . . ?
C75 C74 C84 C79 2.3(5) . . . . ?
C63 C74 C84 C79 -178.9(3) . . . . ?
C17 O1 B1 C11 179.0(3) . . . . ?
C17 O1 B1 C12 -0.1(5) . . . . ?
C36 C11 B1 O1 172.6(3) . . . . ?
S1 C11 B1 O1 -10.0(4) . . . . ?
C36 C11 B1 C12 -8.3(5) . . . . ?
S1 C11 B1 C12 169.1(2) . . . . ?
C37 C12 B1 O1 99.9(4) . . . . ?
C13 C12 B1 O1 -83.0(4) . . . . ?
C37 C12 B1 C11 -79.1(4) . . . . ?
C13 C12 B1 C11 98.0(3) . . . . ?
C61 O3 B2 C46 -178.1(3) . . . . ?
C61 O3 B2 C45 1.6(5) . . . . ?
C47 C46 B2 O3 -171.0(3) . . . . ?
S4 C46 B2 O3 14.4(4) . . . . ?
C47 C46 B2 C45 9.3(5) . . . . ?
S4 C46 B2 C45 -165.3(2) . . . . ?
C44 C45 B2 O3 81.5(4) . . . . ?
C59 C45 B2 O3 -102.4(4) . . . . ?
C44 C45 B2 C46 -98.8(3) . . . . ?
C59 C45 B2 C46 77.3(4) . . . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.046

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_TPATTBMES2
_database_code_depnum_ccdc_archive 'CCDC 1059578'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H44 B N O S2'
_chemical_formula_weight         737.78

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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                   12.7147(6)
_cell_length_b                   13.4286(6)
_cell_length_c                   13.6609(6)
_cell_angle_alpha                118.723(2)
_cell_angle_beta                 97.870(2)
_cell_angle_gamma                94.810(2)
_cell_volume                     1995.91(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67373
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         29.637
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11217
_reflns_number_gt                9308
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0652P)²+0.9111P] 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         11217
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
S1 S 0.65038(2) 0.81638(2) 0.49088(2) 0.01566(7) Uani 1 1 d . . . . .
S2 S 0.53892(2) 0.87810(3) 0.78303(2) 0.01732(7) Uani 1 1 d . . . . .
O1 O 1.09779(8) 1.21252(8) 0.76540(9) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.84010(11) 1.61685(12) 1.39473(13) 0.0266(3) Uani 1 1 d . . . . .
H1 H 0.8421 1.6951 1.4137 0.032 Uiso 1 1 calc R U . . .
C2 C 0.87199(11) 1.53945(12) 1.29639(12) 0.0252(3) Uani 1 1 d . . . . .
H12 H 0.8958 1.5648 1.2478 0.030 Uiso 1 1 calc R U . . .
C3 C 0.86929(11) 1.42550(11) 1.26869(11) 0.0224(3) Uani 1 1 d . . . . .
H13 H 0.8924 1.3735 1.2019 0.027 Uiso 1 1 calc R U . . .
C4 C 0.83274(10) 1.38644(11) 1.33839(11) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.82597(9) 1.26735(9) 1.30313(9) 0.0211(2) Uani 1 1 d . . . . .
C6 C 0.78547(10) 1.18835(10) 1.18456(10) 0.0188(2) Uani 1 1 d . . . . .
C7 C 0.69150(10) 1.20062(11) 1.12887(11) 0.0216(2) Uani 1 1 d . . . . .
H16 H 0.6538 1.2608 1.1701 0.026 Uiso 1 1 calc R U . . .
C8 C 0.65277(10) 1.12528(11) 1.01336(11) 0.0214(2) Uani 1 1 d . . . . .
H17 H 0.5881 1.1336 0.9762 0.026 Uiso 1 1 calc R U . . .
C9 C 0.70829(10) 1.03720(10) 0.95133(10) 0.0167(2) Uani 1 1 d . . . . .
C10 C 0.66733(9) 0.96013(10) 0.82726(10) 0.0160(2) Uani 1 1 d . . . . .
C11 C 0.71580(9) 0.94629(10) 0.73809(10) 0.0144(2) Uani 1 1 d . . . . .
C12 C 0.64542(9) 0.86627(9) 0.63172(10) 0.0144(2) Uani 1 1 d . . . . .
C13 C 0.52317(9) 0.72956(10) 0.44409(10) 0.0157(2) Uani 1 1 d . . . . .
C14 C 0.38263(10) 0.54753(10) 0.27962(10) 0.0162(2) Uani 1 1 d . . . . .
C15 C 0.39970(10) 0.46230(10) 0.30984(10) 0.0167(2) Uani 1 1 d . . . . .
C16 C 0.31387(10) 0.37771(10) 0.28893(11) 0.0192(2) Uani 1 1 d . . . . .
H32 H 0.3270 0.3212 0.3099 0.023 Uiso 1 1 calc R U . . .
C17 C 0.21021(10) 0.37397(11) 0.23841(11) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.11810(11) 0.28330(12) 0.21809(14) 0.0294(3) Uani 1 1 d . . . . .
H27 H 0.1468 0.2213 0.2257 0.044 Uiso 1 1 calc R U . . .
H2 H 0.0750 0.2516 0.1411 0.044 Uiso 1 1 calc R U . . .
H26 H 0.0727 0.3181 0.2742 0.044 Uiso 1 1 calc R U . . .
C19 C 0.67092(17) 0.78104(16) 0.01444(15) 0.0430(4) Uani 1 1 d . . . . .
H44 H 0.6530 0.8553 0.0268 0.064 Uiso 1 1 calc R U . . .
H3 H 0.6443 0.7222 -0.0658 0.064 Uiso 1 1 calc R U . . .
H45 H 0.7493 0.7880 0.0338 0.064 Uiso 1 1 calc R U . . .
C20 C 0.61871(12) 0.74670(13) 0.08901(11) 0.0270(3) Uani 1 1 d . . . . .
C21 C 0.56431(11) 0.82094(11) 0.16836(11) 0.0233(3) Uani 1 1 d . . . . .
H43 H 0.5593 0.8938 0.1744 0.028 Uiso 1 1 calc R U . . .
C22 C 0.51680(10) 0.79175(10) 0.23957(11) 0.0190(2) Uani 1 1 d . . . . .
C23 C 0.52297(10) 0.68323(10) 0.23111(10) 0.0165(2) Uani 1 1 d . . . . .
C24 C 0.54699(9) 0.82146(10) 0.64142(10) 0.0152(2) Uani 1 1 d . . . . .
C25 C 0.81994(10) 1.22641(11) 1.38085(11) 0.0192(2) Uani 1 1 d . . . . .
C26 C 0.89243(12) 1.27976(12) 1.48529(12) 0.0262(3) Uani 1 1 d . . . . .
H8 H 0.9458 1.3435 1.5042 0.031 Uiso 1 1 calc R U . . .
C27 C 0.88686(12) 1.23998(13) 1.56172(12) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.9365 1.2769 1.6327 0.035 Uiso 1 1 calc R U . . .
C28 C 0.80935(12) 1.14676(12) 1.53542(12) 0.0266(3) Uani 1 1 d . . . . .
H4 H 0.8058 1.1199 1.5879 0.032 Uiso 1 1 calc R U . . .
C29 C 0.73736(11) 1.09351(12) 1.43155(12) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.6839 1.0300 1.4131 0.029 Uiso 1 1 calc R U . . .
C30 C 0.74269(10) 1.13220(11) 1.35409(11) 0.0213(2) Uani 1 1 d . . . . .
H6 H 0.6936 1.0943 1.2827 0.026 Uiso 1 1 calc R U . . .
C31 C 0.80537(11) 1.57911(12) 1.46473(12) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.7840 1.6321 1.5323 0.031 Uiso 1 1 calc R U . . .
C32 C 0.80117(11) 1.46444(11) 1.43763(11) 0.0227(3) Uani 1 1 d . . . . .
H10 H 0.7770 1.4395 1.4863 0.027 Uiso 1 1 calc R U . . .
C33 C 0.84044(11) 1.09974(11) 1.12390(11) 0.0215(2) Uani 1 1 d . . . . .
H14 H 0.9041 1.0904 1.1617 0.026 Uiso 1 1 calc R U . . .
C34 C 0.80197(11) 1.02489(11) 1.00766(11) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.8399 0.9649 0.9664 0.025 Uiso 1 1 calc R U . . .
C35 C 0.82009(9) 1.01199(10) 0.74873(10) 0.0159(2) Uani 1 1 d . . . . .
C36 C 0.89178(10) 0.95912(10) 0.67832(10) 0.0180(2) Uani 1 1 d . . . . .
H24 H 0.8754 0.8784 0.6267 0.022 Uiso 1 1 calc R U . . .
C37 C 0.98688(10) 1.02182(11) 0.68191(11) 0.0194(2) Uani 1 1 d . . . . .
H23 H 1.0348 0.9843 0.6336 0.023 Uiso 1 1 calc R U . . .
C38 C 1.01073(10) 1.14053(11) 0.75750(11) 0.0194(2) Uani 1 1 d . . . . .
C39 C 1.16930(11) 1.16114(13) 0.69092(13) 0.0275(3) Uani 1 1 d . . . . .
H19 H 1.1987 1.1034 0.7058 0.041 Uiso 1 1 calc R U . . .
H20 H 1.2283 1.2207 0.7040 0.041 Uiso 1 1 calc R U . . .
H18 H 1.1301 1.1239 0.6117 0.041 Uiso 1 1 calc R U . . .
C40 C 0.94144(10) 1.19397(11) 0.83075(11) 0.0213(2) Uani 1 1 d . . . . .
H21 H 0.9591 1.2742 0.8841 0.026 Uiso 1 1 calc R U . . .
C41 C 0.84736(10) 1.13085(10) 0.82608(11) 0.0193(2) Uani 1 1 d . . . . .
H22 H 0.8006 1.1684 0.8759 0.023 Uiso 1 1 calc R U . . .
C42 C 0.47828(10) 0.74278(10) 0.53547(10) 0.0165(2) Uani 1 1 d . . . . .
H25 H 0.4093 0.7036 0.5280 0.020 Uiso 1 1 calc R U . . .
C43 C 0.19402(10) 0.45540(11) 0.20479(12) 0.0235(3) Uani 1 1 d . . . . .
H31 H 0.1239 0.4531 0.1685 0.028 Uiso 1 1 calc R U . . .
C44 C 0.27795(10) 0.54013(11) 0.22295(11) 0.0198(2) Uani 1 1 d . . . . .
C45 C 0.25336(11) 0.62391(12) 0.18243(13) 0.0280(3) Uani 1 1 d . . . . .
H30 H 0.1827 0.5953 0.1309 0.042 Uiso 1 1 calc R U . . .
H29 H 0.3087 0.6316 0.1420 0.042 Uiso 1 1 calc R U . . .
H28 H 0.2527 0.6993 0.2481 0.042 Uiso 1 1 calc R U . . .
C46 C 0.51123(10) 0.45252(11) 0.35509(11) 0.0206(2) Uani 1 1 d . . . . .
H33 H 0.5076 0.4289 0.4123 0.031 Uiso 1 1 calc R U . . .
H35 H 0.5587 0.5274 0.3900 0.031 Uiso 1 1 calc R U . . .
H34 H 0.5398 0.3950 0.2923 0.031 Uiso 1 1 calc R U . . .
C47 C 0.57789(10) 0.60716(10) 0.14957(10) 0.0190(2) Uani 1 1 d . . . . .
C48 C 0.62470(11) 0.63989(12) 0.08075(11) 0.0249(3) Uani 1 1 d . . . . .
H36 H 0.6616 0.5882 0.0269 0.030 Uiso 1 1 calc R U . . .
C49 C 0.59146(11) 0.49184(11) 0.13925(11) 0.0236(3) Uani 1 1 d . . . . .
H38 H 0.6161 0.4444 0.0686 0.035 Uiso 1 1 calc R U . . .
H37 H 0.5223 0.4526 0.1379 0.035 Uiso 1 1 calc R U . . .
H39 H 0.6448 0.5039 0.2046 0.035 Uiso 1 1 calc R U . . .
C50 C 0.45560(11) 0.87716(11) 0.31991(12) 0.0250(3) Uani 1 1 d . . . . .
H41 H 0.5019 0.9530 0.3649 0.037 Uiso 1 1 calc R U . . .
H42 H 0.4341 0.8509 0.3711 0.037 Uiso 1 1 calc R U . . .
H40 H 0.3912 0.8827 0.2756 0.037 Uiso 1 1 calc R U . . .
B1 B 0.47539(10) 0.65153(11) 0.31495(11) 0.0151(2) Uani 1 1 d . . . . .


_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
S1 C12 1.7194(12) . ?
S1 C13 1.7517(12) . ?
S2 C24 1.7276(12) . ?
S2 C10 1.7415(12) . ?
O1 C38 1.3635(14) . ?
O1 C39 1.4219(17) . ?
C1 C31 1.382(2) . ?
C1 C2 1.388(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.3846(19) . ?
C2 H12 0.9500 . ?
C3 C4 1.3993(18) . ?
C3 H13 0.9500 . ?
C4 C32 1.3967(18) . ?
C4 N1 1.4220(16) . ?
N1 C25 1.4184(16) . ?
N1 C6 1.4292(15) . ?
C6 C33 1.3934(18) . ?
C6 C7 1.3921(18) . ?
C7 C8 1.3875(17) . ?
C7 H16 0.9500 . ?
C8 C9 1.3985(17) . ?
C8 H17 0.9500 . ?
C9 C34 1.3938(18) . ?
C9 C10 1.4822(16) . ?
C10 C11 1.3805(16) . ?
C11 C12 1.4313(16) . ?
C11 C35 1.4784(16) . ?
C12 C24 1.3935(16) . ?
C13 C42 1.3836(16) . ?
C13 B1 1.5500(17) . ?
C14 C15 1.4138(16) . ?
C14 C44 1.4151(17) . ?
C14 B1 1.5793(17) . ?
C15 C16 1.3991(16) . ?
C15 C46 1.5098(17) . ?
C16 C17 1.3865(18) . ?
C16 H32 0.9500 . ?
C17 C43 1.3942(19) . ?
C17 C18 1.5093(18) . ?
C18 H27 0.9800 . ?
C18 H2 0.9800 . ?
C18 H26 0.9800 . ?
C19 C20 1.5087(19) . ?
C19 H44 0.9800 . ?
C19 H3 0.9800 . ?
C19 H45 0.9800 . ?
C20 C21 1.389(2) . ?
C20 C48 1.393(2) . ?
C21 C22 1.3975(18) . ?
C21 H43 0.9500 . ?
C22 C23 1.4154(16) . ?
C22 C50 1.5163(18) . ?
C23 C47 1.4180(17) . ?
C23 B1 1.5729(17) . ?
C24 C42 1.4155(16) . ?
C25 C26 1.3946(18) . ?
C25 C30 1.3956(17) . ?
C26 C27 1.389(2) . ?
C26 H8 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H7 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H4 0.9500 . ?
C29 C30 1.3917(19) . ?
C29 H5 0.9500 . ?
C30 H6 0.9500 . ?
C31 C32 1.3943(19) . ?
C31 H11 0.9500 . ?
C32 H10 0.9500 . ?
C33 C34 1.3935(18) . ?
C33 H14 0.9500 . ?
C34 H15 0.9500 . ?
C35 C36 1.3973(17) . ?
C35 C41 1.4036(17) . ?
C36 C37 1.3951(17) . ?
C36 H24 0.9500 . ?
C37 C38 1.3966(18) . ?
C37 H23 0.9500 . ?
C38 C40 1.3963(18) . ?
C39 H19 0.9800 . ?
C39 H20 0.9800 . ?
C39 H18 0.9800 . ?
C40 C41 1.3822(17) . ?
C40 H21 0.9500 . ?
C41 H22 0.9500 . ?
C42 H25 0.9500 . ?
C43 C44 1.3956(17) . ?
C43 H31 0.9500 . ?
C44 C45 1.5099(18) . ?
C45 H30 0.9800 . ?
C45 H29 0.9800 . ?
C45 H28 0.9800 . ?
C46 H33 0.9800 . ?
C46 H35 0.9800 . ?
C46 H34 0.9800 . ?
C47 C48 1.3922(18) . ?
C47 C49 1.5130(18) . ?
C48 H36 0.9500 . ?
C49 H38 0.9800 . ?
C49 H37 0.9800 . ?
C49 H39 0.9800 . ?
C50 H41 0.9800 . ?
C50 H42 0.9800 . ?
C50 H40 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
C12 S1 C13 92.28(6) . . ?
C24 S2 C10 91.44(6) . . ?
C38 O1 C39 116.64(10) . . ?
C31 C1 C2 119.40(13) . . ?
C31 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.37(13) . . ?
C3 C2 H12 119.8 . . ?
C1 C2 H12 119.8 . . ?
C2 C3 C4 120.46(12) . . ?
C2 C3 H13 119.8 . . ?
C4 C3 H13 119.8 . . ?
C32 C4 C3 119.16(12) . . ?
C32 C4 N1 122.46(12) . . ?
C3 C4 N1 118.35(11) . . ?
C25 N1 C4 121.58(10) . . ?
C25 N1 C6 118.15(10) . . ?
C4 N1 C6 116.31(10) . . ?
C33 C6 C7 119.73(11) . . ?
C33 C6 N1 120.25(11) . . ?
C7 C6 N1 120.01(11) . . ?
C8 C7 C6 120.25(12) . . ?
C8 C7 H16 119.9 . . ?
C6 C7 H16 119.9 . . ?
C7 C8 C9 120.46(12) . . ?
C7 C8 H17 119.8 . . ?
C9 C8 H17 119.8 . . ?
C34 C9 C8 119.03(11) . . ?
C34 C9 C10 121.46(11) . . ?
C8 C9 C10 119.51(11) . . ?
C11 C10 C9 128.73(11) . . ?
C11 C10 S2 113.39(9) . . ?
C9 C10 S2 117.83(8) . . ?
C10 C11 C12 109.95(10) . . ?
C10 C11 C35 125.66(11) . . ?
C12 C11 C35 124.14(10) . . ?
C24 C12 C11 114.64(10) . . ?
C24 C12 S1 110.59(9) . . ?
C11 C12 S1 134.66(9) . . ?
C42 C13 B1 128.58(11) . . ?
C42 C13 S1 110.96(9) . . ?
B1 C13 S1 120.45(9) . . ?
C15 C14 C44 117.65(11) . . ?
C15 C14 B1 120.94(11) . . ?
C44 C14 B1 121.29(10) . . ?
C16 C15 C14 120.36(11) . . ?
C16 C15 C46 117.78(11) . . ?
C14 C15 C46 121.62(11) . . ?
C17 C16 C15 121.86(11) . . ?
C17 C16 H32 119.1 . . ?
C15 C16 H32 119.1 . . ?
C16 C17 C43 117.83(11) . . ?
C16 C17 C18 121.25(12) . . ?
C43 C17 C18 120.91(12) . . ?
C17 C18 H27 109.5 . . ?
C17 C18 H2 109.5 . . ?
H27 C18 H2 109.5 . . ?
C17 C18 H26 109.5 . . ?
H27 C18 H26 109.5 . . ?
H2 C18 H26 109.5 . . ?
C20 C19 H44 109.5 . . ?
C20 C19 H3 109.5 . . ?
H44 C19 H3 109.5 . . ?
C20 C19 H45 109.5 . . ?
H44 C19 H45 109.5 . . ?
H3 C19 H45 109.5 . . ?
C21 C20 C48 118.23(12) . . ?
C21 C20 C19 121.00(14) . . ?
C48 C20 C19 120.77(14) . . ?
C20 C21 C22 122.02(12) . . ?
C20 C21 H43 119.0 . . ?
C22 C21 H43 119.0 . . ?
C21 C22 C23 119.69(12) . . ?
C21 C22 C50 117.73(11) . . ?
C23 C22 C50 122.52(11) . . ?
C22 C23 C47 118.26(11) . . ?
C22 C23 B1 120.38(11) . . ?
C47 C23 B1 121.27(10) . . ?
C12 C24 C42 113.89(10) . . ?
C12 C24 S2 110.58(9) . . ?
C42 C24 S2 135.53(9) . . ?
C26 C25 C30 119.06(12) . . ?
C26 C25 N1 120.02(12) . . ?
C30 C25 N1 120.92(11) . . ?
C27 C26 C25 120.24(13) . . ?
C27 C26 H8 119.9 . . ?
C25 C26 H8 119.9 . . ?
C28 C27 C26 120.68(13) . . ?
C28 C27 H7 119.7 . . ?
C26 C27 H7 119.7 . . ?
C29 C28 C27 119.14(13) . . ?
C29 C28 H4 120.4 . . ?
C27 C28 H4 120.4 . . ?
C28 C29 C30 120.63(13) . . ?
C28 C29 H5 119.7 . . ?
C30 C29 H5 119.7 . . ?
C29 C30 C25 120.24(12) . . ?
C29 C30 H6 119.9 . . ?
C25 C30 H6 119.9 . . ?
C1 C31 C32 121.01(13) . . ?
C1 C31 H11 119.5 . . ?
C32 C31 H11 119.5 . . ?
C4 C32 C31 119.58(13) . . ?
C4 C32 H10 120.2 . . ?
C31 C32 H10 120.2 . . ?
C6 C33 C34 119.91(12) . . ?
C6 C33 H14 120.0 . . ?
C34 C33 H14 120.0 . . ?
C9 C34 C33 120.61(12) . . ?
C9 C34 H15 119.7 . . ?
C33 C34 H15 119.7 . . ?
C36 C35 C41 118.06(11) . . ?
C36 C35 C11 121.13(10) . . ?
C41 C35 C11 120.72(11) . . ?
C37 C36 C35 121.68(11) . . ?
C37 C36 H24 119.2 . . ?
C35 C36 H24 119.2 . . ?
C38 C37 C36 119.11(11) . . ?
C38 C37 H23 120.4 . . ?
C36 C37 H23 120.4 . . ?
O1 C38 C37 125.00(11) . . ?
O1 C38 C40 115.16(11) . . ?
C37 C38 C40 119.83(11) . . ?
O1 C39 H19 109.5 . . ?
O1 C39 H20 109.5 . . ?
H19 C39 H20 109.5 . . ?
O1 C39 H18 109.5 . . ?
H19 C39 H18 109.5 . . ?
H20 C39 H18 109.5 . . ?
C41 C40 C38 120.40(11) . . ?
C41 C40 H21 119.8 . . ?
C38 C40 H21 119.8 . . ?
C40 C41 C35 120.85(11) . . ?
C40 C41 H22 119.6 . . ?
C35 C41 H22 119.6 . . ?
C13 C42 C24 112.20(10) . . ?
C13 C42 H25 123.9 . . ?
C24 C42 H25 123.9 . . ?
C17 C43 C44 121.87(12) . . ?
C17 C43 H31 119.1 . . ?
C44 C43 H31 119.1 . . ?
C43 C44 C14 120.29(11) . . ?
C43 C44 C45 118.27(12) . . ?
C14 C44 C45 121.43(11) . . ?
C44 C45 H30 109.5 . . ?
C44 C45 H29 109.5 . . ?
H30 C45 H29 109.5 . . ?
C44 C45 H28 109.5 . . ?
H30 C45 H28 109.5 . . ?
H29 C45 H28 109.5 . . ?
C15 C46 H33 109.5 . . ?
C15 C46 H35 109.5 . . ?
H33 C46 H35 109.5 . . ?
C15 C46 H34 109.5 . . ?
H33 C46 H34 109.5 . . ?
H35 C46 H34 109.5 . . ?
C48 C47 C23 120.22(12) . . ?
C48 C47 C49 118.67(12) . . ?
C23 C47 C49 121.04(11) . . ?
C20 C48 C47 121.57(13) . . ?
C20 C48 H36 119.2 . . ?
C47 C48 H36 119.2 . . ?
C47 C49 H38 109.5 . . ?
C47 C49 H37 109.5 . . ?
H38 C49 H37 109.5 . . ?
C47 C49 H39 109.5 . . ?
H38 C49 H39 109.5 . . ?
H37 C49 H39 109.5 . . ?
C22 C50 H41 109.5 . . ?
C22 C50 H42 109.5 . . ?
H41 C50 H42 109.5 . . ?
C22 C50 H40 109.5 . . ?
H41 C50 H40 109.5 . . ?
H42 C50 H40 109.5 . . ?
C13 B1 C23 117.26(10) . . ?
C13 B1 C14 116.82(10) . . ?
C23 B1 C14 125.92(10) . . ?

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
C31 C1 C2 C3 -0.1(2) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C3 C4 C32 -1.36(19) . . . . ?
C2 C3 C4 N1 176.64(12) . . . . ?
C32 C4 N1 C25 -20.29(19) . . . . ?
C3 C4 N1 C25 161.78(12) . . . . ?
C32 C4 N1 C6 136.92(13) . . . . ?
C3 C4 N1 C6 -41.01(17) . . . . ?
C25 N1 C6 C33 -70.87(16) . . . . ?
C4 N1 C6 C33 131.10(13) . . . . ?
C25 N1 C6 C7 109.95(14) . . . . ?
C4 N1 C6 C7 -48.08(17) . . . . ?
C33 C6 C7 C8 -0.22(19) . . . . ?
N1 C6 C7 C8 178.97(12) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C7 C8 C9 C34 1.18(19) . . . . ?
C7 C8 C9 C10 -178.01(12) . . . . ?
C34 C9 C10 C11 -62.64(18) . . . . ?
C8 C9 C10 C11 116.54(15) . . . . ?
C34 C9 C10 S2 120.12(11) . . . . ?
C8 C9 C10 S2 -60.70(14) . . . . ?
C24 S2 C10 C11 0.28(10) . . . . ?
C24 S2 C10 C9 177.93(10) . . . . ?
C9 C10 C11 C12 -177.50(11) . . . . ?
S2 C10 C11 C12 -0.16(13) . . . . ?
C9 C10 C11 C35 -3.1(2) . . . . ?
S2 C10 C11 C35 174.26(9) . . . . ?
C10 C11 C12 C24 -0.09(15) . . . . ?
C35 C11 C12 C24 -174.61(11) . . . . ?
C10 C11 C12 S1 175.71(10) . . . . ?
C35 C11 C12 S1 1.19(19) . . . . ?
C13 S1 C12 C24 -2.77(9) . . . . ?
C13 S1 C12 C11 -178.69(12) . . . . ?
C12 S1 C13 C42 1.91(9) . . . . ?
C12 S1 C13 B1 -178.06(10) . . . . ?
C44 C14 C15 C16 -3.14(17) . . . . ?
B1 C14 C15 C16 173.08(11) . . . . ?
C44 C14 C15 C46 171.14(11) . . . . ?
B1 C14 C15 C46 -12.63(17) . . . . ?
C14 C15 C16 C17 0.06(18) . . . . ?
C46 C15 C16 C17 -174.44(12) . . . . ?
C15 C16 C17 C43 2.22(19) . . . . ?
C15 C16 C17 C18 -179.02(12) . . . . ?
C48 C20 C21 C22 0.4(2) . . . . ?
C19 C20 C21 C22 -178.98(14) . . . . ?
C20 C21 C22 C23 -0.42(19) . . . . ?
C20 C21 C22 C50 -177.64(12) . . . . ?
C21 C22 C23 C47 -0.01(17) . . . . ?
C50 C22 C23 C47 177.07(11) . . . . ?
C21 C22 C23 B1 176.73(11) . . . . ?
C50 C22 C23 B1 -6.19(18) . . . . ?
C11 C12 C24 C42 179.82(10) . . . . ?
S1 C12 C24 C42 3.01(13) . . . . ?
C11 C12 C24 S2 0.29(13) . . . . ?
S1 C12 C24 S2 -176.52(6) . . . . ?
C10 S2 C24 C12 -0.32(9) . . . . ?
C10 S2 C24 C42 -179.70(13) . . . . ?
C4 N1 C25 C26 -48.80(18) . . . . ?
C6 N1 C25 C26 154.39(13) . . . . ?
C4 N1 C25 C30 131.77(13) . . . . ?
C6 N1 C25 C30 -25.04(18) . . . . ?
C30 C25 C26 C27 -0.6(2) . . . . ?
N1 C25 C26 C27 180.00(13) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C28 C29 C30 C25 -0.9(2) . . . . ?
C26 C25 C30 C29 1.0(2) . . . . ?
N1 C25 C30 C29 -179.58(12) . . . . ?
C2 C1 C31 C32 -0.5(2) . . . . ?
C3 C4 C32 C31 0.76(19) . . . . ?
N1 C4 C32 C31 -177.16(12) . . . . ?
C1 C31 C32 C4 0.2(2) . . . . ?
C7 C6 C33 C34 0.86(19) . . . . ?
N1 C6 C33 C34 -178.33(12) . . . . ?
C8 C9 C34 C33 -0.54(19) . . . . ?
C10 C9 C34 C33 178.64(11) . . . . ?
C6 C33 C34 C9 -0.48(19) . . . . ?
C10 C11 C35 C36 142.67(13) . . . . ?
C12 C11 C35 C36 -43.67(17) . . . . ?
C10 C11 C35 C41 -40.64(18) . . . . ?
C12 C11 C35 C41 133.01(12) . . . . ?
C41 C35 C36 C37 -1.41(18) . . . . ?
C11 C35 C36 C37 175.36(11) . . . . ?
C35 C36 C37 C38 -0.28(19) . . . . ?
C39 O1 C38 C37 -0.50(19) . . . . ?
C39 O1 C38 C40 -179.19(12) . . . . ?
C36 C37 C38 O1 -176.48(12) . . . . ?
C36 C37 C38 C40 2.16(19) . . . . ?
O1 C38 C40 C41 176.42(12) . . . . ?
C37 C38 C40 C41 -2.4(2) . . . . ?
C38 C40 C41 C35 0.6(2) . . . . ?
C36 C35 C41 C40 1.23(18) . . . . ?
C11 C35 C41 C40 -175.55(12) . . . . ?
B1 C13 C42 C24 179.42(11) . . . . ?
S1 C13 C42 C24 -0.53(13) . . . . ?
C12 C24 C42 C13 -1.60(15) . . . . ?
S2 C24 C42 C13 177.76(10) . . . . ?
C16 C17 C43 C44 -1.4(2) . . . . ?
C18 C17 C43 C44 179.86(13) . . . . ?
C17 C43 C44 C14 -1.7(2) . . . . ?
C17 C43 C44 C45 179.25(13) . . . . ?
C15 C14 C44 C43 3.96(18) . . . . ?
B1 C14 C44 C43 -172.25(12) . . . . ?
C15 C14 C44 C45 -177.08(12) . . . . ?
B1 C14 C44 C45 6.72(18) . . . . ?
C22 C23 C47 C48 0.41(18) . . . . ?
B1 C23 C47 C48 -176.29(11) . . . . ?
C22 C23 C47 C49 177.50(11) . . . . ?
B1 C23 C47 C49 0.79(18) . . . . ?
C21 C20 C48 C47 0.0(2) . . . . ?
C19 C20 C48 C47 179.40(14) . . . . ?
C23 C47 C48 C20 -0.4(2) . . . . ?
C49 C47 C48 C20 -177.56(12) . . . . ?
C42 C13 B1 C23 159.53(12) . . . . ?
S1 C13 B1 C23 -20.51(15) . . . . ?
C42 C13 B1 C14 -20.15(18) . . . . ?
S1 C13 B1 C14 159.81(9) . . . . ?
C22 C23 B1 C13 -60.05(15) . . . . ?
C47 C23 B1 C13 116.58(12) . . . . ?
C22 C23 B1 C14 119.59(13) . . . . ?
C47 C23 B1 C14 -63.77(17) . . . . ?
C15 C14 B1 C13 -58.19(15) . . . . ?
C44 C14 B1 C13 117.89(13) . . . . ?
C15 C14 B1 C23 122.16(13) . . . . ?
C44 C14 B1 C23 -61.76(17) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4



