# 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_y039
_database_code_depnum_ccdc_archive 'CCDC 1444871'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C113 H38 N2 O2 S2'
_chemical_formula_weight         1519.57

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   21.845(3)
_cell_length_b                   16.430(2)
_cell_length_c                   20.014(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.937(2)
_cell_angle_gamma                90.00
_cell_volume                     6834.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    6041
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      25.05

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9700
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19743
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6041
_reflns_number_gt                3323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0809P)²+10.4078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6041
_refine_ls_number_parameters     538
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29642(16) 1.1802(2) -0.00022(14) 0.1418(11) Uani 1 1 d . . .
O1 O 0.13373(15) 0.72262(19) 0.05006(14) 0.0387(8) Uani 1 1 d . . .
N1 N 0.03097(16) 0.72284(19) 0.04955(15) 0.0217(8) Uani 1 1 d U . .
C1 C 0.0245(2) 0.7102(3) -0.0246(2) 0.0317(11) Uani 1 1 d . . .
C2 C 0.0991(2) 0.7104(3) -0.0240(2) 0.0295(11) Uani 1 1 d . . .
C3 C 0.1092(2) 0.6231(3) -0.0434(2) 0.0359(12) Uani 1 1 d . . .
C4 C 0.0558(3) 0.5740(3) -0.0452(2) 0.0387(13) Uani 1 1 d . . .
C5 C 0.0031(2) 0.6234(3) -0.0443(2) 0.0384(13) Uani 1 1 d . . .
C6 C -0.0583(3) 0.6007(3) -0.0833(2) 0.0423(13) Uani 1 1 d . . .
C7 C -0.1036(2) 0.6614(3) -0.1234(2) 0.0433(14) Uani 1 1 d . . .
C8 C -0.0841(2) 0.7398(3) -0.1222(2) 0.0343(11) Uani 1 1 d . . .
C9 C -0.0230(2) 0.7763(3) -0.0703(2) 0.0301(11) Uani 1 1 d . . .
C10 C 0.0040(2) 0.8172(2) -0.12247(19) 0.0238(10) Uani 1 1 d . . .
C11 C 0.0660(2) 0.8178(2) -0.12178(19) 0.0252(10) Uani 1 1 d . . .
C12 C 0.1219(2) 0.7760(3) -0.0687(2) 0.0275(10) Uani 1 1 d . . .
C13 C 0.1545(2) 0.7402(3) -0.1199(2) 0.0324(11) Uani 1 1 d . . .
C14 C 0.1346(2) 0.7832(3) -0.1848(2) 0.0304(11) Uani 1 1 d . . .
C15 C 0.0807(2) 0.8312(2) -0.1856(2) 0.0270(10) Uani 1 1 d . . .
C16 C 0.03288(19) 0.8498(2) -0.2496(2) 0.0236(10) Uani 1 1 d . . .
C17 C 0.0461(2) 0.8308(2) -0.3122(2) 0.0262(10) Uani 1 1 d . . .
C18 C 0.0998(2) 0.7832(3) -0.3123(2) 0.0309(11) Uani 1 1 d . . .
C19 C 0.1416(2) 0.7510(3) -0.2481(2) 0.0348(12) Uani 1 1 d . . .
C20 C 0.1627(2) 0.6678(3) -0.2482(2) 0.0420(13) Uani 1 1 d . . .
C21 C 0.1752(2) 0.6237(3) -0.1845(2) 0.0455(14) Uani 1 1 d . . .
C22 C 0.1732(2) 0.6613(3) -0.1201(2) 0.0370(12) Uani 1 1 d . . .
C23 C 0.1497(2) 0.6004(3) -0.0807(2) 0.0399(13) Uani 1 1 d . . .
C24 C 0.1388(3) 0.5269(3) -0.1211(2) 0.0520(16) Uani 1 1 d . . .
C25 C 0.1544(3) 0.5417(3) -0.1846(2) 0.0534(16) Uani 1 1 d . . .
C26 C 0.1216(3) 0.5011(3) -0.2489(3) 0.0605(18) Uani 1 1 d . . .
C27 C 0.1201(3) 0.5416(4) -0.3117(2) 0.0539(16) Uani 1 1 d . . .
C28 C 0.1407(2) 0.6230(4) -0.3116(2) 0.0488(15) Uani 1 1 d . . .
C29 C 0.0688(3) 0.5271(3) -0.3766(2) 0.0517(16) Uani 1 1 d . . .
C30 C 0.0671(4) 0.4484(3) -0.2496(3) 0.066(2) Uani 1 1 d . . .
C31 C 0.0494(4) 0.4388(3) -0.1869(3) 0.066(2) Uani 1 1 d . . .
C32 C -0.0156(4) 0.4385(3) -0.1874(3) 0.0621(18) Uani 1 1 d . . .
C33 C -0.0184(3) 0.4770(3) -0.1230(3) 0.0561(17) Uani 1 1 d . . .
C34 C 0.0460(3) 0.4989(3) -0.0824(3) 0.0538(16) Uani 1 1 d . . .
C35 C 0.0882(3) 0.4772(3) -0.1210(3) 0.0577(18) Uani 1 1 d . . .
C36 C 0.0927(3) 0.7078(5) 0.0862(3) 0.073(2) Uani 1 1 d U . .
C37 C 0.1150(2) 0.7278(3) 0.1620(2) 0.0384(12) Uani 1 1 d . . .
C38 C 0.0726(3) 0.7553(3) 0.1944(3) 0.0533(15) Uani 1 1 d . . .
H38 H 0.0291 0.7650 0.1675 0.064 Uiso 1 1 calc R . .
C39 C 0.0920(3) 0.7693(4) 0.2658(3) 0.0721(19) Uani 1 1 d . . .
H39 H 0.0624 0.7892 0.2881 0.087 Uiso 1 1 calc R . .
C40 C 0.1549(3) 0.7539(4) 0.3043(3) 0.0627(18) Uani 1 1 d . . .
H40 H 0.1686 0.7634 0.3535 0.075 Uiso 1 1 calc R . .
C41 C 0.1972(3) 0.7257(4) 0.2733(3) 0.0589(16) Uani 1 1 d . . .
H41 H 0.2404 0.7143 0.3003 0.071 Uiso 1 1 calc R . .
C42 C 0.1769(3) 0.7134(4) 0.2012(3) 0.0615(17) Uani 1 1 d . . .
H42 H 0.2068 0.6946 0.1788 0.074 Uiso 1 1 calc R . .
C43 C 0.1665(2) 0.8414(3) -0.0188(2) 0.0357(12) Uani 1 1 d . . .
H43A H 0.1442 0.8630 0.0137 0.043 Uiso 1 1 calc R . .
H43B H 0.2066 0.8146 0.0097 0.043 Uiso 1 1 calc R . .
C44 C 0.1833(2) 0.9108(3) -0.0584(2) 0.0371(12) Uani 1 1 d . . .
C45 C 0.1453(3) 0.9810(3) -0.0724(3) 0.0521(15) Uani 1 1 d . . .
H45 H 0.1100 0.9858 -0.0542 0.063 Uiso 1 1 calc R . .
C46 C 0.1584(3) 1.0437(4) -0.1125(3) 0.0719(19) Uani 1 1 d . . .
H46 H 0.1319 1.0908 -0.1225 0.086 Uiso 1 1 calc R . .
C47 C 0.2104(4) 1.0369(4) -0.1375(3) 0.075(2) Uani 1 1 d . . .
H47 H 0.2190 1.0793 -0.1657 0.090 Uiso 1 1 calc R . .
C48 C 0.2494(3) 0.9704(4) -0.1226(3) 0.0634(17) Uani 1 1 d . . .
H48 H 0.2858 0.9671 -0.1390 0.076 Uiso 1 1 calc R . .
C49 C 0.2356(2) 0.9077(4) -0.0836(3) 0.0489(14) Uani 1 1 d . . .
H49 H 0.2627 0.8611 -0.0737 0.059 Uiso 1 1 calc R . .
C50 C -0.0412(2) 0.8407(3) -0.0215(2) 0.0400(12) Uani 1 1 d . . .
H50A H -0.0629 0.8126 0.0086 0.048 Uiso 1 1 calc R . .
H50B H -0.0012 0.8655 0.0096 0.048 Uiso 1 1 calc R . .
C51 C -0.0845(2) 0.9075(3) -0.0617(2) 0.0425(13) Uani 1 1 d . . .
C52 C -0.1507(3) 0.9003(4) -0.0791(3) 0.0606(16) Uani 1 1 d . . .
H52 H -0.1688 0.8544 -0.0632 0.073 Uiso 1 1 calc R . .
C53 C -0.1909(3) 0.9593(5) -0.1191(3) 0.079(2) Uani 1 1 d . . .
H53 H -0.2363 0.9535 -0.1308 0.095 Uiso 1 1 calc R . .
C54 C -0.1648(4) 1.0271(5) -0.1424(3) 0.078(2) Uani 1 1 d . . .
H54 H -0.1923 1.0668 -0.1709 0.094 Uiso 1 1 calc R . .
C55 C -0.1001(3) 1.0359(4) -0.1240(3) 0.0651(18) Uani 1 1 d . . .
H55 H -0.0824 1.0829 -0.1388 0.078 Uiso 1 1 calc R . .
C56 C -0.0590(3) 0.9768(3) -0.0838(3) 0.0506(14) Uani 1 1 d . . .
H56 H -0.0137 0.9838 -0.0713 0.061 Uiso 1 1 calc R . .
C57 C 0.2500 1.2500 0.0000 0.100(4) Uani 1 2 d S . .


_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 C57 1.532(4) . ?
O1 C36 1.336(6) . ?
O1 C2 1.456(5) . ?
N1 C36 1.345(6) . ?
N1 C1 1.461(5) . ?
C1 C5 1.515(6) . ?
C1 C9 1.583(6) . ?
C1 C2 1.627(6) . ?
C2 C3 1.520(6) . ?
C2 C12 1.575(6) . ?
C3 C23 1.372(6) . ?
C3 C4 1.409(7) . ?
C4 C5 1.414(7) . ?
C4 C34 1.422(7) . ?
C5 C6 1.380(6) . ?
C6 C29 1.430(7) 2_554 ?
C6 C7 1.458(7) . ?
C7 C8 1.354(7) . ?
C7 C28 1.448(6) 2_554 ?
C8 C18 1.438(6) 2_554 ?
C8 C9 1.540(6) . ?
C9 C10 1.506(6) . ?
C9 C50 1.571(6) . ?
C10 C11 1.350(6) . ?
C10 C17 1.440(5) 2_554 ?
C11 C15 1.428(6) . ?
C11 C12 1.514(5) . ?
C12 C13 1.534(6) . ?
C12 C43 1.582(6) . ?
C13 C22 1.360(6) . ?
C13 C14 1.425(6) . ?
C14 C15 1.412(6) . ?
C14 C19 1.423(6) . ?
C15 C16 1.415(5) . ?
C16 C17 1.404(5) . ?
C16 C16 1.432(8) 2_554 ?
C17 C18 1.412(6) . ?
C17 C10 1.440(5) 2_554 ?
C18 C19 1.429(6) . ?
C18 C8 1.438(6) 2_554 ?
C19 C20 1.442(7) . ?
C20 C21 1.418(7) . ?
C20 C28 1.416(7) . ?
C21 C25 1.422(8) . ?
C21 C22 1.442(6) . ?
C22 C23 1.463(7) . ?
C23 C24 1.433(7) . ?
C24 C35 1.374(8) . ?
C24 C25 1.435(7) . ?
C25 C26 1.429(7) . ?
C26 C27 1.413(7) . ?
C26 C30 1.469(9) . ?
C27 C28 1.411(8) . ?
C27 C29 1.451(7) . ?
C28 C7 1.448(6) 2_554 ?
C29 C33 1.373(8) 2_554 ?
C29 C6 1.430(7) 2_554 ?
C30 C32 1.417(8) 2_554 ?
C30 C31 1.431(8) . ?
C31 C32 1.418(9) . ?
C31 C35 1.471(7) . ?
C32 C30 1.417(8) 2_554 ?
C32 C33 1.453(8) . ?
C33 C29 1.373(8) 2_554 ?
C33 C34 1.436(8) . ?
C34 C35 1.419(8) . ?
C36 C37 1.480(6) . ?
C37 C42 1.358(7) . ?
C37 C38 1.361(7) . ?
C38 C39 1.379(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.346(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.499(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.383(7) . ?
C44 C45 1.398(7) . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.509(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.384(7) . ?
C51 C56 1.399(7) . ?
C52 C53 1.386(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.355(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 S1 1.532(4) 7_575 ?

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
C36 O1 C2 107.6(4) . . ?
C36 N1 C1 107.2(4) . . ?
N1 C1 C5 108.9(3) . . ?
N1 C1 C9 109.3(3) . . ?
C5 C1 C9 113.6(3) . . ?
N1 C1 C2 102.1(3) . . ?
C5 C1 C2 103.4(4) . . ?
C9 C1 C2 118.6(3) . . ?
O1 C2 C3 108.7(3) . . ?
O1 C2 C12 109.2(3) . . ?
C3 C2 C12 113.9(4) . . ?
O1 C2 C1 102.3(3) . . ?
C3 C2 C1 102.7(4) . . ?
C12 C2 C1 119.2(3) . . ?
C23 C3 C4 119.8(4) . . ?
C23 C3 C2 124.3(4) . . ?
C4 C3 C2 111.3(4) . . ?
C3 C4 C5 109.9(4) . . ?
C3 C4 C34 120.1(5) . . ?
C5 C4 C34 120.8(5) . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 C1 124.7(4) . . ?
C4 C5 C1 110.9(4) . . ?
C5 C6 C29 120.4(5) . 2_554 ?
C5 C6 C7 120.2(4) . . ?
C29 C6 C7 107.8(4) 2_554 . ?
C8 C7 C28 120.9(4) . 2_554 ?
C8 C7 C6 119.0(4) . . ?
C28 C7 C6 107.1(5) 2_554 . ?
C7 C8 C18 118.1(4) . 2_554 ?
C7 C8 C9 125.8(4) . . ?
C18 C8 C9 109.6(4) 2_554 . ?
C10 C9 C8 98.5(3) . . ?
C10 C9 C50 111.0(4) . . ?
C8 C9 C50 110.5(4) . . ?
C10 C9 C1 112.4(4) . . ?
C8 C9 C1 113.6(4) . . ?
C50 C9 C1 110.4(3) . . ?
C11 C10 C17 119.1(4) . 2_554 ?
C11 C10 C9 127.0(4) . . ?
C17 C10 C9 110.5(4) 2_554 . ?
C10 C11 C15 119.6(4) . . ?
C10 C11 C12 126.4(4) . . ?
C15 C11 C12 110.0(4) . . ?
C11 C12 C13 98.4(3) . . ?
C11 C12 C2 112.4(3) . . ?
C13 C12 C2 114.2(4) . . ?
C11 C12 C43 110.0(3) . . ?
C13 C12 C43 111.0(4) . . ?
C2 C12 C43 110.3(3) . . ?
C22 C13 C14 118.5(4) . . ?
C22 C13 C12 124.8(4) . . ?
C14 C13 C12 110.2(4) . . ?
C15 C14 C13 107.9(4) . . ?
C15 C14 C19 121.0(4) . . ?
C13 C14 C19 122.8(4) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 C11 108.7(4) . . ?
C16 C15 C11 122.4(4) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C16 118.1(4) . 2_554 ?
C15 C16 C16 118.0(4) . 2_554 ?
C16 C17 C18 121.5(4) . . ?
C16 C17 C10 122.5(4) . 2_554 ?
C18 C17 C10 108.2(4) . 2_554 ?
C17 C18 C19 120.4(4) . . ?
C17 C18 C8 108.1(4) . 2_554 ?
C19 C18 C8 122.9(4) . 2_554 ?
C14 C19 C18 116.6(4) . . ?
C14 C19 C20 118.4(4) . . ?
C18 C19 C20 117.7(4) . . ?
C21 C20 C28 117.2(5) . . ?
C21 C20 C19 117.1(4) . . ?
C28 C20 C19 118.2(4) . . ?
C20 C21 C25 120.7(5) . . ?
C20 C21 C22 122.3(5) . . ?
C25 C21 C22 108.1(5) . . ?
C13 C22 C21 120.2(4) . . ?
C13 C22 C23 119.6(4) . . ?
C21 C22 C23 107.6(4) . . ?
C3 C23 C24 120.9(5) . . ?
C3 C23 C22 120.0(4) . . ?
C24 C23 C22 107.3(4) . . ?
C35 C24 C23 119.7(5) . . ?
C35 C24 C25 120.8(5) . . ?
C23 C24 C25 108.3(5) . . ?
C21 C25 C26 120.9(5) . . ?
C21 C25 C24 108.8(5) . . ?
C26 C25 C24 121.9(6) . . ?
C27 C26 C25 116.7(6) . . ?
C27 C26 C30 118.2(5) . . ?
C25 C26 C30 117.6(5) . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 C29 108.4(5) . . ?
C26 C27 C29 121.2(6) . . ?
C27 C28 C20 121.0(5) . . ?
C27 C28 C7 108.7(5) . 2_554 ?
C20 C28 C7 121.4(5) . 2_554 ?
C33 C29 C6 120.9(5) 2_554 2_554 ?
C33 C29 C27 120.1(5) 2_554 . ?
C6 C29 C27 108.0(5) 2_554 . ?
C32 C30 C31 114.5(7) 2_554 . ?
C32 C30 C26 119.7(6) 2_554 . ?
C31 C30 C26 119.6(5) . . ?
C32 C31 C30 122.3(5) . . ?
C32 C31 C35 107.9(6) . . ?
C30 C31 C35 120.1(7) . . ?
C31 C32 C30 121.6(6) . 2_554 ?
C31 C32 C33 107.9(5) . . ?
C30 C32 C33 120.1(7) 2_554 . ?
C29 C33 C34 119.8(5) 2_554 . ?
C29 C33 C32 120.5(5) 2_554 . ?
C34 C33 C32 108.1(6) . . ?
C35 C34 C4 119.0(5) . . ?
C35 C34 C33 108.4(5) . . ?
C4 C34 C33 118.5(5) . . ?
C24 C35 C34 120.6(5) . . ?
C24 C35 C31 119.7(6) . . ?
C34 C35 C31 107.7(6) . . ?
O1 C36 N1 113.4(4) . . ?
O1 C36 C37 116.8(5) . . ?
N1 C36 C37 118.5(5) . . ?
C42 C37 C38 119.1(5) . . ?
C42 C37 C36 120.5(5) . . ?
C38 C37 C36 120.3(5) . . ?
C37 C38 C39 120.7(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.0(5) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C37 C42 C41 121.2(5) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C12 112.8(3) . . ?
C44 C43 H43A 109.0 . . ?
C12 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C12 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C49 C44 C45 117.7(5) . . ?
C49 C44 C43 121.9(5) . . ?
C45 C44 C43 120.3(5) . . ?
C46 C45 C44 120.7(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.3(6) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.4(6) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C44 121.8(6) . . ?
C48 C49 H49 119.1 . . ?
C44 C49 H49 119.1 . . ?
C51 C50 C9 113.2(3) . . ?
C51 C50 H50A 108.9 . . ?
C9 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C9 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C56 118.5(5) . . ?
C52 C51 C50 120.5(5) . . ?
C56 C51 C50 121.0(5) . . ?
C51 C52 C53 120.9(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.9(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.0(6) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
S1 C57 S1 180.0(2) . 7_575 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.063


