# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_a-auto
_database_code_depnum_ccdc_archive 'CCDC 1454898'
_audit_update_record             
;
2016-02-20 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-benzyl-4-methyl-N-(4-methyl-1-oxo-1H-isochromen-3-yl)benzenesulfonamide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 N2 O8 S2'
_chemical_formula_weight         838.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   10.2840(3)
_cell_length_b                   26.1213(7)
_cell_length_c                   15.8601(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6900(10)
_cell_angle_gamma                90.00
_cell_volume                     4156.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      3.3198
_cell_measurement_theta_max      68.5518

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         29434
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29434
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         68.55
_reflns_number_total             7605
_reflns_number_gt                6658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0485P)²+1.4505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7605
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.90570(4) 0.581034(14) 0.80649(2) 0.02480(10) Uani 1 1 d . . .
S2 S 0.33676(4) 0.318453(13) 0.96265(2) 0.02356(9) Uani 1 1 d . . .
O1 O 0.88945(11) 0.64648(4) 0.62757(7) 0.0324(3) Uani 1 1 d . . .
O2 O 0.99125(15) 0.69514(6) 0.54862(10) 0.0566(4) Uani 1 1 d . . .
O3 O 0.83747(12) 0.57507(5) 0.87539(7) 0.0361(3) Uani 1 1 d . . .
O4 O 0.96706(11) 0.53798(4) 0.77521(7) 0.0303(2) Uani 1 1 d . . .
O5 O 0.27002(11) 0.30961(4) 1.03166(7) 0.0335(3) Uani 1 1 d . . .
O6 O 0.43979(13) 0.46987(4) 0.76993(8) 0.0406(3) Uani 1 1 d . . .
O7 O 0.32872(10) 0.40806(4) 0.81728(6) 0.0252(2) Uani 1 1 d . . .
O8 O 0.38795(11) 0.27603(4) 0.92281(7) 0.0308(2) Uani 1 1 d . . .
N1 N 0.79114(12) 0.60204(5) 0.72232(8) 0.0246(3) Uani 1 1 d . . .
N2 N 0.22540(12) 0.34707(5) 0.88441(8) 0.0232(3) Uani 1 1 d . . .
C1 C 0.9736(2) 0.57604(11) 0.36431(12) 0.0620(7) Uani 1 1 d . . .
H1 H 1.0108 0.5792 0.3148 0.074 Uiso 1 1 calc R . .
C2 C 0.98487(19) 0.61598(10) 0.42254(13) 0.0523(6) Uani 1 1 d . . .
H9 H 1.0306 0.6464 0.4135 0.063 Uiso 1 1 calc R . .
C3 C 0.92839(16) 0.61138(7) 0.49520(11) 0.0363(4) Uani 1 1 d . . .
C4 C 0.86231(15) 0.56639(7) 0.50857(10) 0.0316(4) Uani 1 1 d . . .
C5 C 0.80755(15) 0.56195(6) 0.58621(10) 0.0275(3) Uani 1 1 d . . .
C6 C 0.82700(14) 0.60097(6) 0.64135(9) 0.0243(3) Uani 1 1 d . . .
C7 C 1.02537(15) 0.62985(6) 0.83495(9) 0.0248(3) Uani 1 1 d . . .
C8 C 1.13865(16) 0.62909(6) 0.80083(10) 0.0303(3) Uani 1 1 d . . .
H5 H 1.1525 0.6021 0.7636 0.036 Uiso 1 1 calc R . .
C9 C 1.23143(16) 0.66823(7) 0.82178(10) 0.0336(4) Uani 1 1 d . . .
H21 H 1.3085 0.6681 0.7980 0.040 Uiso 1 1 calc R . .
C10 C 1.21343(16) 0.70771(6) 0.87699(10) 0.0315(3) Uani 1 1 d . . .
C11 C 1.31657(19) 0.74918(7) 0.90154(12) 0.0449(4) Uani 1 1 d . . .
H3 H 1.3595 0.7460 0.9629 0.067 Uiso 1 1 calc R . .
H4 H 1.2735 0.7827 0.8910 0.067 Uiso 1 1 calc R . .
H2 H 1.3838 0.7458 0.8667 0.067 Uiso 1 1 calc R . .
C12 C 0.73386(17) 0.51467(6) 0.60114(11) 0.0342(4) Uani 1 1 d . . .
H8 H 0.6986 0.5190 0.6533 0.051 Uiso 1 1 calc R . .
H6 H 0.7946 0.4853 0.6085 0.051 Uiso 1 1 calc R . .
H7 H 0.6600 0.5087 0.5514 0.051 Uiso 1 1 calc R . .
C13 C 0.9085(2) 0.53160(10) 0.37793(12) 0.0557(6) Uani 1 1 d . . .
H11 H 0.9018 0.5042 0.3378 0.067 Uiso 1 1 calc R . .
C14 C 0.85342(18) 0.52657(8) 0.44845(11) 0.0430(4) Uani 1 1 d . . .
H10 H 0.8087 0.4958 0.4568 0.052 Uiso 1 1 calc R . .
C15 C 0.93997(17) 0.65437(7) 0.55533(11) 0.0373(4) Uani 1 1 d . . .
C16 C 0.70249(15) 0.64437(6) 0.73728(11) 0.0302(3) Uani 1 1 d . . .
H12 H 0.7295 0.6764 0.7125 0.036 Uiso 1 1 calc R . .
H13 H 0.7126 0.6496 0.8002 0.036 Uiso 1 1 calc R . .
C17 C 0.55814(15) 0.63320(6) 0.69688(9) 0.0245(3) Uani 1 1 d . . .
C18 C 0.50304(15) 0.58548(6) 0.70585(10) 0.0276(3) Uani 1 1 d . . .
H14 H 0.5565 0.5595 0.7382 0.033 Uiso 1 1 calc R . .
C19 C 0.37115(16) 0.57554(7) 0.66820(11) 0.0343(4) Uani 1 1 d . . .
H18 H 0.3347 0.5427 0.6742 0.041 Uiso 1 1 calc R . .
C20 C 0.29207(17) 0.61321(8) 0.62193(11) 0.0391(4) Uani 1 1 d . . .
H15 H 0.2020 0.6060 0.5950 0.047 Uiso 1 1 calc R . .
C21 C 0.34402(18) 0.66128(7) 0.61478(11) 0.0390(4) Uani 1 1 d . . .
H16 H 0.2889 0.6875 0.5845 0.047 Uiso 1 1 calc R . .
C22 C 0.47712(17) 0.67140(6) 0.65190(10) 0.0318(4) Uani 1 1 d . . .
H17 H 0.5128 0.7045 0.6465 0.038 Uiso 1 1 calc R . .
C23 C 1.00489(16) 0.66904(6) 0.89003(10) 0.0287(3) Uani 1 1 d . . .
H19 H 0.9273 0.6693 0.9133 0.034 Uiso 1 1 calc R . .
C24 C 1.09894(17) 0.70756(6) 0.91056(10) 0.0322(4) Uani 1 1 d . . .
H20 H 1.0853 0.7344 0.9482 0.039 Uiso 1 1 calc R . .
C25 C 0.7584(2) 0.48193(8) 1.05025(15) 0.0542(5) Uani 1 1 d . . .
H24 H 0.7250 0.5116 1.0140 0.081 Uiso 1 1 calc R . .
H25 H 0.8420 0.4701 1.0369 0.081 Uiso 1 1 calc R . .
H22 H 0.7741 0.4918 1.1113 0.081 Uiso 1 1 calc R . .
C26 C 0.65668(17) 0.43946(6) 1.03262(11) 0.0353(4) Uani 1 1 d . . .
C27 C 0.67250(16) 0.39859(7) 0.97938(10) 0.0348(4) Uani 1 1 d . . .
H29 H 0.7499 0.3969 0.9560 0.042 Uiso 1 1 calc R . .
C28 C 0.57755(16) 0.36048(6) 0.95993(10) 0.0292(3) Uani 1 1 d . . .
H28 H 0.5885 0.3331 0.9228 0.035 Uiso 1 1 calc R . .
C29 C 0.46570(15) 0.36288(6) 0.99558(9) 0.0237(3) Uani 1 1 d . . .
C30 C 0.27175(14) 0.35960(5) 0.80955(9) 0.0223(3) Uani 1 1 d . . .
C31 C 0.26712(15) 0.32954(5) 0.74065(9) 0.0239(3) Uani 1 1 d . . .
C32 C 0.33299(15) 0.34728(5) 0.67365(9) 0.0234(3) Uani 1 1 d . . .
C33 C 0.39447(15) 0.39562(5) 0.68178(9) 0.0238(3) Uani 1 1 d . . .
C34 C 0.45987(15) 0.41359(6) 0.61918(10) 0.0290(3) Uani 1 1 d . . .
H38 H 0.4996 0.4466 0.6251 0.035 Uiso 1 1 calc R . .
C35 C 0.46676(17) 0.38348(7) 0.54886(10) 0.0337(4) Uani 1 1 d . . .
H23 H 0.5119 0.3955 0.5065 0.040 Uiso 1 1 calc R . .
C36 C 0.54464(18) 0.44053(6) 1.06825(11) 0.0358(4) Uani 1 1 d . . .
H26 H 0.5336 0.4679 1.1055 0.043 Uiso 1 1 calc R . .
C37 C 0.44923(16) 0.40260(6) 1.05053(10) 0.0297(3) Uani 1 1 d . . .
H27 H 0.3734 0.4036 1.0755 0.036 Uiso 1 1 calc R . .
C38 C 0.12659(15) 0.38249(6) 0.90885(10) 0.0273(3) Uani 1 1 d . . .
H31 H 0.1467 0.4180 0.8942 0.033 Uiso 1 1 calc R . .
H30 H 0.1335 0.3807 0.9720 0.033 Uiso 1 1 calc R . .
C39 C -0.01311(15) 0.36884(6) 0.86234(9) 0.0257(3) Uani 1 1 d . . .
C40 C -0.10080(17) 0.40720(7) 0.82473(10) 0.0337(4) Uani 1 1 d . . .
H36 H -0.0725 0.4419 0.8284 0.040 Uiso 1 1 calc R . .
C41 C -0.22997(18) 0.39478(8) 0.78180(12) 0.0445(5) Uani 1 1 d . . .
H32 H -0.2895 0.4211 0.7564 0.053 Uiso 1 1 calc R . .
C42 C -0.27181(18) 0.34504(9) 0.77591(12) 0.0475(5) Uani 1 1 d . . .
H33 H -0.3595 0.3368 0.7453 0.057 Uiso 1 1 calc R . .
C43 C -0.18616(18) 0.30653(8) 0.81463(12) 0.0434(4) Uani 1 1 d . . .
H34 H -0.2159 0.2720 0.8116 0.052 Uiso 1 1 calc R . .
C44 C -0.05730(17) 0.31838(6) 0.85776(11) 0.0332(4) Uani 1 1 d . . .
H35 H 0.0010 0.2919 0.8843 0.040 Uiso 1 1 calc R . .
C45 C 0.34056(16) 0.31749(6) 0.60117(10) 0.0296(3) Uani 1 1 d . . .
H37 H 0.2996 0.2847 0.5939 0.035 Uiso 1 1 calc R . .
C46 C 0.40705(17) 0.33543(7) 0.54049(10) 0.0341(4) Uani 1 1 d . . .
H39 H 0.4121 0.3146 0.4922 0.041 Uiso 1 1 calc R . .
C47 C 0.39147(15) 0.42789(6) 0.75637(9) 0.0263(3) Uani 1 1 d . . .
C48 C 0.19795(19) 0.27867(6) 0.73108(11) 0.0367(4) Uani 1 1 d . . .
H41 H 0.1623 0.2718 0.7824 0.055 Uiso 1 1 calc R . .
H40 H 0.2616 0.2518 0.7248 0.055 Uiso 1 1 calc R . .
H42 H 0.1247 0.2792 0.6798 0.055 Uiso 1 1 calc R . .


_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 O4 1.4307(11) . ?
S1 O3 1.4310(11) . ?
S1 N1 1.6674(13) . ?
S1 C7 1.7608(15) . ?
S2 O8 1.4320(11) . ?
S2 O5 1.4327(11) . ?
S2 N2 1.6690(12) . ?
S2 C29 1.7531(15) . ?
O1 C15 1.374(2) . ?
O1 C6 1.3910(18) . ?
O2 C15 1.203(2) . ?
O6 C47 1.2035(19) . ?
O7 C47 1.3754(18) . ?
O7 C30 1.3890(17) . ?
N1 C6 1.4120(19) . ?
N1 C16 1.4852(18) . ?
N2 C30 1.4118(18) . ?
N2 C38 1.4872(18) . ?
C1 C2 1.381(3) . ?
C1 C13 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(2) . ?
C2 H9 0.9500 . ?
C3 C4 1.397(3) . ?
C3 C15 1.461(3) . ?
C4 C14 1.400(2) . ?
C4 C5 1.467(2) . ?
C5 C6 1.329(2) . ?
C5 C12 1.495(2) . ?
C7 C8 1.388(2) . ?
C7 C23 1.391(2) . ?
C8 C9 1.388(2) . ?
C8 H5 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H21 0.9500 . ?
C10 C24 1.395(2) . ?
C10 C11 1.506(2) . ?
C11 H3 0.9800 . ?
C11 H4 0.9800 . ?
C11 H2 0.9800 . ?
C12 H8 0.9800 . ?
C12 H6 0.9800 . ?
C12 H7 0.9800 . ?
C13 C14 1.366(3) . ?
C13 H11 0.9500 . ?
C14 H10 0.9500 . ?
C16 C17 1.510(2) . ?
C16 H12 0.9900 . ?
C16 H13 0.9900 . ?
C17 C18 1.389(2) . ?
C17 C22 1.392(2) . ?
C18 C19 1.381(2) . ?
C18 H14 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H18 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H15 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H16 0.9500 . ?
C22 H17 0.9500 . ?
C23 C24 1.384(2) . ?
C23 H19 0.9500 . ?
C24 H20 0.9500 . ?
C25 C26 1.508(2) . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C25 H22 0.9800 . ?
C26 C36 1.391(3) . ?
C26 C27 1.393(2) . ?
C27 C28 1.381(2) . ?
C27 H29 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C37 1.389(2) . ?
C30 C31 1.338(2) . ?
C31 C32 1.456(2) . ?
C31 C48 1.499(2) . ?
C32 C45 1.405(2) . ?
C32 C33 1.405(2) . ?
C33 C34 1.397(2) . ?
C33 C47 1.459(2) . ?
C34 C35 1.379(2) . ?
C34 H38 0.9500 . ?
C35 C46 1.391(3) . ?
C35 H23 0.9500 . ?
C36 C37 1.379(2) . ?
C36 H26 0.9500 . ?
C37 H27 0.9500 . ?
C38 C39 1.507(2) . ?
C38 H31 0.9900 . ?
C38 H30 0.9900 . ?
C39 C44 1.391(2) . ?
C39 C40 1.392(2) . ?
C40 C41 1.391(3) . ?
C40 H36 0.9500 . ?
C41 C42 1.365(3) . ?
C41 H32 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H33 0.9500 . ?
C43 C44 1.386(2) . ?
C43 H34 0.9500 . ?
C44 H35 0.9500 . ?
C45 C46 1.379(2) . ?
C45 H37 0.9500 . ?
C46 H39 0.9500 . ?
C48 H41 0.9800 . ?
C48 H40 0.9800 . ?
C48 H42 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
O4 S1 O3 120.46(7) . . ?
O4 S1 N1 105.60(6) . . ?
O3 S1 N1 105.57(7) . . ?
O4 S1 C7 108.76(7) . . ?
O3 S1 C7 108.38(7) . . ?
N1 S1 C7 107.34(7) . . ?
O8 S2 O5 119.77(7) . . ?
O8 S2 N2 106.10(6) . . ?
O5 S2 N2 105.93(6) . . ?
O8 S2 C29 108.45(7) . . ?
O5 S2 C29 109.70(7) . . ?
N2 S2 C29 106.00(6) . . ?
C15 O1 C6 122.11(13) . . ?
C47 O7 C30 122.35(11) . . ?
C6 N1 C16 116.88(12) . . ?
C6 N1 S1 116.23(10) . . ?
C16 N1 S1 117.88(10) . . ?
C30 N2 C38 116.82(12) . . ?
C30 N2 S2 115.20(9) . . ?
C38 N2 S2 118.78(10) . . ?
C2 C1 C13 120.17(18) . . ?
C2 C1 H1 119.9 . . ?
C13 C1 H1 119.9 . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H9 120.2 . . ?
C3 C2 H9 120.2 . . ?
C4 C3 C2 119.94(19) . . ?
C4 C3 C15 121.34(15) . . ?
C2 C3 C15 118.72(18) . . ?
C3 C4 C14 118.86(16) . . ?
C3 C4 C5 118.90(15) . . ?
C14 C4 C5 122.22(16) . . ?
C6 C5 C4 117.49(15) . . ?
C6 C5 C12 122.52(14) . . ?
C4 C5 C12 119.98(14) . . ?
C5 C6 O1 124.05(14) . . ?
C5 C6 N1 125.57(14) . . ?
O1 C6 N1 110.36(12) . . ?
C8 C7 C23 120.73(14) . . ?
C8 C7 S1 119.26(12) . . ?
C23 C7 S1 120.00(12) . . ?
C7 C8 C9 119.18(15) . . ?
C7 C8 H5 120.4 . . ?
C9 C8 H5 120.4 . . ?
C8 C9 C10 121.14(15) . . ?
C8 C9 H21 119.4 . . ?
C10 C9 H21 119.4 . . ?
C9 C10 C24 118.57(15) . . ?
C9 C10 C11 120.82(16) . . ?
C24 C10 C11 120.60(16) . . ?
C10 C11 H3 109.5 . . ?
C10 C11 H4 109.5 . . ?
H3 C11 H4 109.5 . . ?
C10 C11 H2 109.5 . . ?
H3 C11 H2 109.5 . . ?
H4 C11 H2 109.5 . . ?
C5 C12 H8 109.5 . . ?
C5 C12 H6 109.5 . . ?
H8 C12 H6 109.5 . . ?
C5 C12 H7 109.5 . . ?
H8 C12 H7 109.5 . . ?
H6 C12 H7 109.5 . . ?
C14 C13 C1 120.8(2) . . ?
C14 C13 H11 119.6 . . ?
C1 C13 H11 119.6 . . ?
C13 C14 C4 120.6(2) . . ?
C13 C14 H10 119.7 . . ?
C4 C14 H10 119.7 . . ?
O2 C15 O1 117.38(18) . . ?
O2 C15 C3 126.65(17) . . ?
O1 C15 C3 115.95(15) . . ?
N1 C16 C17 111.65(12) . . ?
N1 C16 H12 109.3 . . ?
C17 C16 H12 109.3 . . ?
N1 C16 H13 109.3 . . ?
C17 C16 H13 109.3 . . ?
H12 C16 H13 108.0 . . ?
C18 C17 C22 118.94(14) . . ?
C18 C17 C16 120.98(14) . . ?
C22 C17 C16 120.05(14) . . ?
C19 C18 C17 120.55(15) . . ?
C19 C18 H14 119.7 . . ?
C17 C18 H14 119.7 . . ?
C20 C19 C18 120.24(16) . . ?
C20 C19 H18 119.9 . . ?
C18 C19 H18 119.9 . . ?
C19 C20 C21 119.94(16) . . ?
C19 C20 H15 120.0 . . ?
C21 C20 H15 120.0 . . ?
C20 C21 C22 120.06(16) . . ?
C20 C21 H16 120.0 . . ?
C22 C21 H16 120.0 . . ?
C21 C22 C17 120.22(15) . . ?
C21 C22 H17 119.9 . . ?
C17 C22 H17 119.9 . . ?
C24 C23 C7 119.22(14) . . ?
C24 C23 H19 120.4 . . ?
C7 C23 H19 120.4 . . ?
C23 C24 C10 121.15(15) . . ?
C23 C24 H20 119.4 . . ?
C10 C24 H20 119.4 . . ?
C26 C25 H24 109.5 . . ?
C26 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
C26 C25 H22 109.5 . . ?
H24 C25 H22 109.5 . . ?
H25 C25 H22 109.5 . . ?
C36 C26 C27 118.65(15) . . ?
C36 C26 C25 120.83(17) . . ?
C27 C26 C25 120.51(17) . . ?
C28 C27 C26 121.13(15) . . ?
C28 C27 H29 119.4 . . ?
C26 C27 H29 119.4 . . ?
C27 C28 C29 118.97(15) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C37 C29 C28 120.98(14) . . ?
C37 C29 S2 119.53(12) . . ?
C28 C29 S2 119.23(12) . . ?
C31 C30 O7 123.07(13) . . ?
C31 C30 N2 126.36(13) . . ?
O7 C30 N2 110.54(11) . . ?
C30 C31 C32 118.07(13) . . ?
C30 C31 C48 122.27(14) . . ?
C32 C31 C48 119.66(13) . . ?
C45 C32 C33 117.92(14) . . ?
C45 C32 C31 122.64(14) . . ?
C33 C32 C31 119.42(13) . . ?
C34 C33 C32 120.93(14) . . ?
C34 C33 C47 118.77(14) . . ?
C32 C33 C47 120.30(13) . . ?
C35 C34 C33 120.08(15) . . ?
C35 C34 H38 120.0 . . ?
C33 C34 H38 120.0 . . ?
C34 C35 C46 119.46(15) . . ?
C34 C35 H23 120.3 . . ?
C46 C35 H23 120.3 . . ?
C37 C36 C26 121.24(15) . . ?
C37 C36 H26 119.4 . . ?
C26 C36 H26 119.4 . . ?
C36 C37 C29 119.02(15) . . ?
C36 C37 H27 120.5 . . ?
C29 C37 H27 120.5 . . ?
N2 C38 C39 110.96(12) . . ?
N2 C38 H31 109.4 . . ?
C39 C38 H31 109.4 . . ?
N2 C38 H30 109.4 . . ?
C39 C38 H30 109.4 . . ?
H31 C38 H30 108.0 . . ?
C44 C39 C40 119.11(15) . . ?
C44 C39 C38 121.02(14) . . ?
C40 C39 C38 119.86(14) . . ?
C41 C40 C39 120.05(17) . . ?
C41 C40 H36 120.0 . . ?
C39 C40 H36 120.0 . . ?
C42 C41 C40 120.54(17) . . ?
C42 C41 H32 119.7 . . ?
C40 C41 H32 119.7 . . ?
C41 C42 C43 119.96(17) . . ?
C41 C42 H33 120.0 . . ?
C43 C42 H33 120.0 . . ?
C44 C43 C42 120.10(18) . . ?
C44 C43 H34 120.0 . . ?
C42 C43 H34 120.0 . . ?
C43 C44 C39 120.22(16) . . ?
C43 C44 H35 119.9 . . ?
C39 C44 H35 119.9 . . ?
C46 C45 C32 120.53(15) . . ?
C46 C45 H37 119.7 . . ?
C32 C45 H37 119.7 . . ?
C45 C46 C35 121.07(15) . . ?
C45 C46 H39 119.5 . . ?
C35 C46 H39 119.5 . . ?
O6 C47 O7 117.17(13) . . ?
O6 C47 C33 126.16(14) . . ?
O7 C47 C33 116.67(12) . . ?
C31 C48 H41 109.5 . . ?
C31 C48 H40 109.5 . . ?
H41 C48 H40 109.5 . . ?
C31 C48 H42 109.5 . . ?
H41 C48 H42 109.5 . . ?
H40 C48 H42 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S1 N1 C6 -38.85(12) . . . . ?
O3 S1 N1 C6 -167.48(11) . . . . ?
C7 S1 N1 C6 77.05(12) . . . . ?
O4 S1 N1 C16 174.97(11) . . . . ?
O3 S1 N1 C16 46.34(12) . . . . ?
C7 S1 N1 C16 -69.13(12) . . . . ?
O8 S2 N2 C30 -52.06(11) . . . . ?
O5 S2 N2 C30 179.64(10) . . . . ?
C29 S2 N2 C30 63.12(11) . . . . ?
O8 S2 N2 C38 162.11(10) . . . . ?
O5 S2 N2 C38 33.81(12) . . . . ?
C29 S2 N2 C38 -82.71(11) . . . . ?
C13 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C15 -179.19(16) . . . . ?
C2 C3 C4 C14 -0.2(2) . . . . ?
C15 C3 C4 C14 179.53(15) . . . . ?
C2 C3 C4 C5 178.26(14) . . . . ?
C15 C3 C4 C5 -2.0(2) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C14 C4 C5 C6 176.74(15) . . . . ?
C3 C4 C5 C12 178.70(14) . . . . ?
C14 C4 C5 C12 -2.9(2) . . . . ?
C4 C5 C6 O1 3.6(2) . . . . ?
C12 C5 C6 O1 -176.81(14) . . . . ?
C4 C5 C6 N1 -174.74(13) . . . . ?
C12 C5 C6 N1 4.9(2) . . . . ?
C15 O1 C6 C5 -1.7(2) . . . . ?
C15 O1 C6 N1 176.86(13) . . . . ?
C16 N1 C6 C5 -123.86(16) . . . . ?
S1 N1 C6 C5 89.62(17) . . . . ?
C16 N1 C6 O1 57.63(16) . . . . ?
S1 N1 C6 O1 -88.90(13) . . . . ?
O4 S1 C7 C8 20.17(14) . . . . ?
O3 S1 C7 C8 152.78(12) . . . . ?
N1 S1 C7 C8 -93.63(13) . . . . ?
O4 S1 C7 C23 -160.79(12) . . . . ?
O3 S1 C7 C23 -28.18(15) . . . . ?
N1 S1 C7 C23 85.41(13) . . . . ?
C23 C7 C8 C9 -0.5(2) . . . . ?
S1 C7 C8 C9 178.56(12) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C8 C9 C10 C24 -0.6(2) . . . . ?
C8 C9 C10 C11 178.13(15) . . . . ?
C2 C1 C13 C14 0.5(3) . . . . ?
C1 C13 C14 C4 -0.2(3) . . . . ?
C3 C4 C14 C13 0.0(2) . . . . ?
C5 C4 C14 C13 -178.39(16) . . . . ?
C6 O1 C15 O2 179.36(15) . . . . ?
C6 O1 C15 C3 -2.1(2) . . . . ?
C4 C3 C15 O2 -177.78(17) . . . . ?
C2 C3 C15 O2 2.0(3) . . . . ?
C4 C3 C15 O1 3.8(2) . . . . ?
C2 C3 C15 O1 -176.44(14) . . . . ?
C6 N1 C16 C17 81.14(16) . . . . ?
S1 N1 C16 C17 -132.90(12) . . . . ?
N1 C16 C17 C18 45.04(19) . . . . ?
N1 C16 C17 C22 -136.80(14) . . . . ?
C22 C17 C18 C19 2.2(2) . . . . ?
C16 C17 C18 C19 -179.59(14) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C19 C20 C21 C22 2.0(3) . . . . ?
C20 C21 C22 C17 -0.4(2) . . . . ?
C18 C17 C22 C21 -1.6(2) . . . . ?
C16 C17 C22 C21 -179.84(14) . . . . ?
C8 C7 C23 C24 0.1(2) . . . . ?
S1 C7 C23 C24 -178.93(12) . . . . ?
C7 C23 C24 C10 0.0(2) . . . . ?
C9 C10 C24 C23 0.2(2) . . . . ?
C11 C10 C24 C23 -178.53(15) . . . . ?
C36 C26 C27 C28 1.9(2) . . . . ?
C25 C26 C27 C28 -177.41(16) . . . . ?
C26 C27 C28 C29 -1.1(2) . . . . ?
C27 C28 C29 C37 -0.5(2) . . . . ?
C27 C28 C29 S2 173.50(12) . . . . ?
O8 S2 C29 C37 -167.62(12) . . . . ?
O5 S2 C29 C37 -35.14(14) . . . . ?
N2 S2 C29 C37 78.82(13) . . . . ?
O8 S2 C29 C28 18.28(14) . . . . ?
O5 S2 C29 C28 150.77(12) . . . . ?
N2 S2 C29 C28 -95.28(13) . . . . ?
C47 O7 C30 C31 -3.6(2) . . . . ?
C47 O7 C30 N2 174.55(12) . . . . ?
C38 N2 C30 C31 -124.46(16) . . . . ?
S2 N2 C30 C31 89.01(16) . . . . ?
C38 N2 C30 O7 57.47(16) . . . . ?
S2 N2 C30 O7 -89.05(12) . . . . ?
O7 C30 C31 C32 4.3(2) . . . . ?
N2 C30 C31 C32 -173.55(13) . . . . ?
O7 C30 C31 C48 -176.22(14) . . . . ?
N2 C30 C31 C48 5.9(2) . . . . ?
C30 C31 C32 C45 176.31(14) . . . . ?
C48 C31 C32 C45 -3.2(2) . . . . ?
C30 C31 C32 C33 -2.3(2) . . . . ?
C48 C31 C32 C33 178.24(14) . . . . ?
C45 C32 C33 C34 0.6(2) . . . . ?
C31 C32 C33 C34 179.27(13) . . . . ?
C45 C32 C33 C47 -179.09(13) . . . . ?
C31 C32 C33 C47 -0.5(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C47 C33 C34 C35 178.64(14) . . . . ?
C33 C34 C35 C46 0.6(2) . . . . ?
C27 C26 C36 C37 -1.1(2) . . . . ?
C25 C26 C36 C37 178.15(16) . . . . ?
C26 C36 C37 C29 -0.4(2) . . . . ?
C28 C29 C37 C36 1.2(2) . . . . ?
S2 C29 C37 C36 -172.76(12) . . . . ?
C30 N2 C38 C39 86.12(15) . . . . ?
S2 N2 C38 C39 -128.60(11) . . . . ?
N2 C38 C39 C44 46.24(19) . . . . ?
N2 C38 C39 C40 -135.11(14) . . . . ?
C44 C39 C40 C41 -1.2(2) . . . . ?
C38 C39 C40 C41 -179.92(14) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C40 C41 C42 C43 1.5(3) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
C42 C43 C44 C39 -0.1(3) . . . . ?
C40 C39 C44 C43 1.4(2) . . . . ?
C38 C39 C44 C43 -179.96(15) . . . . ?
C33 C32 C45 C46 0.3(2) . . . . ?
C31 C32 C45 C46 -178.32(14) . . . . ?
C32 C45 C46 C35 -0.7(2) . . . . ?
C34 C35 C46 C45 0.3(2) . . . . ?
C30 O7 C47 O6 -178.63(14) . . . . ?
C30 O7 C47 C33 0.6(2) . . . . ?
C34 C33 C47 O6 0.7(2) . . . . ?
C32 C33 C47 O6 -179.57(15) . . . . ?
C34 C33 C47 O7 -178.49(13) . . . . ?
C32 C33 C47 O7 1.2(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
C38 H30 O3 0.99 2.64 3.5382(19) 151.1 3_667
C37 H27 O3 0.95 2.52 3.455(2) 167.3 3_667
C23 H19 O5 0.95 2.44 3.3748(19) 167.4 3_667

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        68.55
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.042
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/ethyl acetate'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1454899'
_audit_update_record             
;
2016-02-20 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-benzyl-4-methyl-N-(1-oxo-4-(p-tolyl)-1H-isochromen-3-yl)benzenesulfonamide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H50 N2 O8 S2'
_chemical_formula_weight         991.14

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2963(4)
_cell_length_b                   13.8393(4)
_cell_length_c                   16.8203(4)
_cell_angle_alpha                71.7040(10)
_cell_angle_beta                 82.1800(10)
_cell_angle_gamma                66.1200(10)
_cell_volume                     2484.87(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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 D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61154
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.44
_reflns_number_total             9162
_reflns_number_gt                6646
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        "'Bruker SAINT"
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0956P)²+0.4412P] 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     SHELXL
_refine_ls_extinction_coef       0.049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9162
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8297(2) 0.3478(2) 0.44606(14) 0.0512(6) Uani 1 1 d . . .
C2 C 0.8319(3) 0.4456(2) 0.44964(17) 0.0645(7) Uani 1 1 d . . .
H2A H 0.7715 0.4906 0.4770 0.077 Uiso 1 1 calc R . .
C3 C 0.9255(3) 0.4753(3) 0.4118(2) 0.0780(9) Uani 1 1 d . . .
H3A H 0.9276 0.5404 0.4149 0.094 Uiso 1 1 calc R . .
C4 C 1.0149(3) 0.4118(3) 0.36979(19) 0.0730(8) Uani 1 1 d . . .
C5 C 1.0110(3) 0.3143(3) 0.36741(18) 0.0708(8) Uani 1 1 d . . .
H5A H 1.0717 0.2696 0.3399 0.085 Uiso 1 1 calc R . .
C6 C 0.9196(2) 0.2814(2) 0.40472(16) 0.0598(6) Uani 1 1 d . . .
H6A H 0.9184 0.2157 0.4021 0.072 Uiso 1 1 calc R . .
C7 C 1.1139(3) 0.4472(4) 0.3264(2) 0.1106(13) Uani 1 1 d . . .
H7A H 1.1031 0.5159 0.3351 0.166 Uiso 1 1 calc R . .
H7B H 1.1127 0.4563 0.2675 0.166 Uiso 1 1 calc R . .
H7C H 1.1889 0.3920 0.3491 0.166 Uiso 1 1 calc R . .
C8 C 0.5658(2) 0.44964(19) 0.37156(16) 0.0564(6) Uani 1 1 d . . .
H8A H 0.6137 0.4915 0.3691 0.068 Uiso 1 1 calc R . .
H8B H 0.4965 0.4748 0.4063 0.068 Uiso 1 1 calc R . .
C9 C 0.5262(2) 0.47167(18) 0.28511(15) 0.0486(5) Uani 1 1 d . . .
C10 C 0.4067(2) 0.5134(2) 0.26785(18) 0.0648(7) Uani 1 1 d . . .
H10A H 0.3512 0.5225 0.3111 0.078 Uiso 1 1 calc R . .
C11 C 0.3687(3) 0.5417(3) 0.1879(2) 0.0859(10) Uani 1 1 d . . .
H11A H 0.2877 0.5704 0.1773 0.103 Uiso 1 1 calc R . .
C12 C 0.4474(4) 0.5282(3) 0.1245(2) 0.0912(10) Uani 1 1 d . . .
H12A H 0.4206 0.5484 0.0703 0.109 Uiso 1 1 calc R . .
C13 C 0.5676(4) 0.4846(3) 0.1396(2) 0.0867(10) Uani 1 1 d . . .
H13A H 0.6222 0.4738 0.0961 0.104 Uiso 1 1 calc R . .
C14 C 0.6065(2) 0.4569(2) 0.22039(18) 0.0656(7) Uani 1 1 d . . .
H14A H 0.6875 0.4282 0.2308 0.079 Uiso 1 1 calc R . .
C15 C 0.3881(2) 0.2447(2) 0.46186(16) 0.0612(7) Uani 1 1 d . . .
C16 C 0.4260(2) 0.1534(2) 0.42567(15) 0.0555(6) Uani 1 1 d . . .
C17 C 0.3466(3) 0.1035(3) 0.42727(19) 0.0728(8) Uani 1 1 d . . .
H17A H 0.2714 0.1287 0.4513 0.087 Uiso 1 1 calc R . .
C18 C 0.3794(3) 0.0180(3) 0.3936(2) 0.0809(9) Uani 1 1 d . . .
H18A H 0.3266 -0.0153 0.3947 0.097 Uiso 1 1 calc R . .
C19 C 0.4913(3) -0.0196(3) 0.3575(2) 0.0773(8) Uani 1 1 d . . .
H19A H 0.5130 -0.0777 0.3343 0.093 Uiso 1 1 calc R . .
C20 C 0.5710(2) 0.0286(2) 0.35559(17) 0.0621(7) Uani 1 1 d . . .
H20A H 0.6460 0.0024 0.3316 0.075 Uiso 1 1 calc R . .
C21 C 0.53928(19) 0.11656(19) 0.38952(14) 0.0493(5) Uani 1 1 d . . .
C22 C 0.61860(18) 0.17228(18) 0.38651(14) 0.0452(5) Uani 1 1 d . . .
C23 C 0.57747(18) 0.25929(19) 0.41624(14) 0.0473(5) Uani 1 1 d . . .
C24 C 0.74175(18) 0.13237(17) 0.35189(14) 0.0435(5) Uani 1 1 d . . .
C25 C 0.7667(2) 0.1699(2) 0.26789(15) 0.0566(6) Uani 1 1 d . . .
H25A H 0.7054 0.2197 0.2311 0.068 Uiso 1 1 calc R . .
C26 C 0.8835(2) 0.1335(2) 0.23807(17) 0.0625(7) Uani 1 1 d . . .
H26A H 0.8990 0.1596 0.1814 0.075 Uiso 1 1 calc R . .
C27 C 0.9766(2) 0.0595(2) 0.29079(17) 0.0548(6) Uani 1 1 d . . .
C28 C 0.9503(2) 0.0190(2) 0.37360(17) 0.0556(6) Uani 1 1 d . . .
H28A H 1.0113 -0.0330 0.4099 0.067 Uiso 1 1 calc R . .
C29 C 0.83499(19) 0.05416(19) 0.40375(15) 0.0500(6) Uani 1 1 d . . .
H29A H 0.8196 0.0249 0.4599 0.060 Uiso 1 1 calc R . .
C30 C 1.1038(2) 0.0239(3) 0.2597(2) 0.0834(9) Uani 1 1 d . . .
H30A H 1.1556 -0.0272 0.3053 0.125 Uiso 1 1 calc R . .
H30B H 1.1244 0.0872 0.2372 0.125 Uiso 1 1 calc R . .
H30C H 1.1124 -0.0110 0.2168 0.125 Uiso 1 1 calc R . .
C31 C 0.3274(3) -0.0509(2) 0.96106(16) 0.0644(7) Uani 1 1 d . . .
C32 C 0.3203(3) -0.1497(3) 0.96302(19) 0.0805(9) Uani 1 1 d . . .
H32A H 0.2603 -0.1704 0.9935 0.097 Uiso 1 1 calc R . .
C33 C 0.4033(4) -0.2159(3) 0.9191(2) 0.0887(10) Uani 1 1 d . . .
H33A H 0.3988 -0.2819 0.9203 0.106 Uiso 1 1 calc R . .
C34 C 0.4934(3) -0.1870(3) 0.8732(2) 0.0802(9) Uani 1 1 d . . .
C35 C 0.4999(3) -0.0904(3) 0.8746(2) 0.0799(9) Uani 1 1 d . . .
H35A H 0.5614 -0.0709 0.8457 0.096 Uiso 1 1 calc R . .
C36 C 0.4182(3) -0.0223(3) 0.91753(19) 0.0729(8) Uani 1 1 d . . .
H36A H 0.4242 0.0427 0.9172 0.087 Uiso 1 1 calc R . .
C37 C 0.5786(3) -0.2575(3) 0.8216(3) 0.1115(13) Uani 1 1 d . . .
H37A H 0.6347 -0.2253 0.7939 0.167 Uiso 1 1 calc R . .
H37B H 0.5353 -0.2621 0.7805 0.167 Uiso 1 1 calc R . .
H37C H 0.6203 -0.3301 0.8573 0.167 Uiso 1 1 calc R . .
C38 C 0.0650(2) 0.0938(2) 0.88962(15) 0.0636(7) Uani 1 1 d . . .
H38A H -0.0118 0.1074 0.9178 0.076 Uiso 1 1 calc R . .
H38B H 0.1051 0.0150 0.8977 0.076 Uiso 1 1 calc R . .
C39 C 0.0471(2) 0.1518(2) 0.79811(14) 0.0505(6) Uani 1 1 d . . .
C40 C 0.1427(2) 0.1429(2) 0.74379(15) 0.0591(6) Uani 1 1 d . . .
H40A H 0.2193 0.1019 0.7647 0.071 Uiso 1 1 calc R . .
C41 C 0.1275(3) 0.1932(2) 0.65949(16) 0.0650(7) Uani 1 1 d . . .
H41A H 0.1932 0.1871 0.6238 0.078 Uiso 1 1 calc R . .
C42 C 0.0152(3) 0.2523(2) 0.62820(18) 0.0739(8) Uani 1 1 d . . .
H42A H 0.0042 0.2863 0.5710 0.089 Uiso 1 1 calc R . .
C43 C -0.0811(3) 0.2614(3) 0.6811(2) 0.0804(9) Uani 1 1 d . . .
H43A H -0.1575 0.3014 0.6597 0.096 Uiso 1 1 calc R . .
C44 C -0.0654(2) 0.2118(2) 0.76563(18) 0.0666(7) Uani 1 1 d . . .
H44A H -0.1314 0.2188 0.8012 0.080 Uiso 1 1 calc R . .
C45 C -0.1068(2) 0.3657(3) 0.97037(17) 0.0711(8) Uani 1 1 d . . .
C46 C -0.0679(2) 0.4558(3) 0.92989(16) 0.0626(7) Uani 1 1 d . . .
C47 C -0.1428(3) 0.5618(3) 0.93144(19) 0.0804(9) Uani 1 1 d . . .
H47A H -0.2163 0.5738 0.9585 0.096 Uiso 1 1 calc R . .
C48 C -0.1095(3) 0.6489(3) 0.8936(2) 0.0867(10) Uani 1 1 d . . .
H48A H -0.1603 0.7197 0.8948 0.104 Uiso 1 1 calc R . .
C49 C 0.0009(3) 0.6310(3) 0.85309(19) 0.0806(9) Uani 1 1 d . . .
H49A H 0.0236 0.6901 0.8271 0.097 Uiso 1 1 calc R . .
C50 C 0.0762(3) 0.5259(2) 0.85163(17) 0.0666(7) Uani 1 1 d . . .
H50A H 0.1494 0.5146 0.8243 0.080 Uiso 1 1 calc R . .
C51 C 0.0439(2) 0.4364(2) 0.89067(14) 0.0565(6) Uani 1 1 d . . .
C52 C 0.1207(2) 0.3241(2) 0.89086(14) 0.0508(6) Uani 1 1 d . . .
C53 C 0.0810(2) 0.2438(2) 0.92773(14) 0.0560(6) Uani 1 1 d . . .
C54 C 0.2415(2) 0.3001(2) 0.85086(14) 0.0482(5) Uani 1 1 d . . .
C55 C 0.2580(2) 0.3104(2) 0.76615(15) 0.0571(6) Uani 1 1 d . . .
H55A H 0.1925 0.3347 0.7326 0.069 Uiso 1 1 calc R . .
C56 C 0.3703(2) 0.2850(2) 0.73082(16) 0.0631(7) Uani 1 1 d . . .
H56A H 0.3794 0.2918 0.6738 0.076 Uiso 1 1 calc R . .
C57 C 0.4693(2) 0.2499(2) 0.77827(18) 0.0594(7) Uani 1 1 d . . .
C58 C 0.4517(2) 0.2449(2) 0.86158(18) 0.0623(7) Uani 1 1 d . . .
H58A H 0.5168 0.2246 0.8943 0.075 Uiso 1 1 calc R . .
C59 C 0.3400(2) 0.2693(2) 0.89796(15) 0.0573(6) Uani 1 1 d . . .
H59A H 0.3309 0.2649 0.9546 0.069 Uiso 1 1 calc R . .
C60 C 0.5930(3) 0.2170(3) 0.7402(2) 0.0931(11) Uani 1 1 d . . .
H60A H 0.5880 0.2252 0.6818 0.140 Uiso 1 1 calc R . .
H60B H 0.6395 0.1415 0.7683 0.140 Uiso 1 1 calc R . .
H60C H 0.6301 0.2634 0.7463 0.140 Uiso 1 1 calc R . .
N1 N 0.63617(16) 0.33060(15) 0.41077(12) 0.0473(5) Uani 1 1 d . . .
N2 N 0.13714(18) 0.13290(19) 0.92719(12) 0.0558(5) Uani 1 1 d . . .
O1 O 0.64648(17) 0.37823(16) 0.54336(11) 0.0715(5) Uani 1 1 d . . .
O2 O 0.75797(15) 0.19037(14) 0.53221(10) 0.0591(4) Uani 1 1 d . . .
O3 O 0.29578(16) 0.28173(19) 0.49685(14) 0.0882(7) Uani 1 1 d . . .
O4 O 0.46701(13) 0.29471(14) 0.45416(11) 0.0587(4) Uani 1 1 d . . .
O5 O 0.1492(2) -0.0181(2) 1.06339(11) 0.0916(7) Uani 1 1 d . . .
O6 O 0.26437(18) 0.09711(18) 1.04359(11) 0.0747(6) Uani 1 1 d . . .
O7 O -0.20015(18) 0.3723(2) 1.00624(15) 0.1007(8) Uani 1 1 d . . .
O8 O -0.02856(16) 0.26255(18) 0.96784(11) 0.0702(5) Uani 1 1 d . . .
S1 S 0.71370(5) 0.30652(5) 0.49392(4) 0.05115(19) Uani 1 1 d . . .
S2 S 0.21648(7) 0.04021(7) 1.00994(4) 0.0667(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
C1 C2 1.385(4) . ?
C1 C6 1.385(3) . ?
C1 S1 1.752(3) . ?
C2 C3 1.384(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 C7 1.506(4) . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.489(3) . ?
C8 C9 1.496(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.373(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.369(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.344(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 O3 1.197(3) . ?
C15 O4 1.375(3) . ?
C15 C16 1.455(4) . ?
C16 C17 1.399(4) . ?
C16 C21 1.399(3) . ?
C17 C18 1.363(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.396(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.456(3) . ?
C22 C23 1.331(3) . ?
C22 C24 1.491(3) . ?
C23 O4 1.383(2) . ?
C23 N1 1.416(3) . ?
C24 C25 1.382(3) . ?
C24 C29 1.386(3) . ?
C25 C26 1.395(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.379(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.376(4) . ?
C27 C30 1.510(3) . ?
C28 C29 1.381(3) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.376(4) . ?
C31 C32 1.394(4) . ?
C31 S2 1.755(3) . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.385(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.379(4) . ?
C34 C37 1.504(5) . ?
C35 C36 1.371(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N2 1.495(3) . ?
C38 C39 1.495(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C44 1.375(3) . ?
C39 C40 1.377(3) . ?
C40 C41 1.370(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.366(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.368(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.373(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 O7 1.204(3) . ?
C45 O8 1.371(4) . ?
C45 C46 1.452(4) . ?
C46 C47 1.388(4) . ?
C46 C51 1.401(3) . ?
C47 C48 1.368(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.396(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.379(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.393(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.455(4) . ?
C52 C53 1.335(3) . ?
C52 C54 1.496(3) . ?
C53 O8 1.384(3) . ?
C53 N2 1.408(3) . ?
C54 C59 1.381(3) . ?
C54 C55 1.382(3) . ?
C55 C56 1.378(3) . ?
C55 H55A 0.9300 . ?
C56 C57 1.378(4) . ?
C56 H56A 0.9300 . ?
C57 C58 1.373(4) . ?
C57 C60 1.513(3) . ?
C58 C59 1.378(3) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N1 S1 1.6700(19) . ?
N2 S2 1.664(2) . ?
O1 S1 1.4237(17) . ?
O2 S1 1.4255(18) . ?
O5 S2 1.4237(19) . ?
O6 S2 1.4259(18) . ?

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
C2 C1 C6 120.2(3) . . ?
C2 C1 S1 120.4(2) . . ?
C6 C1 S1 119.34(19) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C7 120.7(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 H6A 120.5 . . ?
C1 C6 H6A 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 112.46(19) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 118.4(2) . . ?
C14 C9 C8 121.3(2) . . ?
C10 C9 C8 120.2(2) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C9 C14 C13 120.5(3) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
O3 C15 O4 116.5(3) . . ?
O3 C15 C16 127.4(3) . . ?
O4 C15 C16 116.0(2) . . ?
C17 C16 C21 120.7(3) . . ?
C17 C16 C15 118.6(2) . . ?
C21 C16 C15 120.7(2) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C16 118.3(2) . . ?
C20 C21 C22 122.3(2) . . ?
C16 C21 C22 119.4(2) . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C24 121.4(2) . . ?
C21 C22 C24 120.92(19) . . ?
C22 C23 O4 123.5(2) . . ?
C22 C23 N1 125.8(2) . . ?
O4 C23 N1 110.68(18) . . ?
C25 C24 C29 117.9(2) . . ?
C25 C24 C22 121.8(2) . . ?
C29 C24 C22 120.3(2) . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C28 C27 C26 117.9(2) . . ?
C28 C27 C30 120.4(2) . . ?
C26 C27 C30 121.7(3) . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C24 121.2(2) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.1(3) . . ?
C36 C31 S2 119.8(2) . . ?
C32 C31 S2 120.0(3) . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 C37 121.5(4) . . ?
C33 C34 C37 120.6(3) . . ?
C36 C35 C34 121.8(3) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C31 119.5(3) . . ?
C35 C36 H36A 120.2 . . ?
C31 C36 H36A 120.2 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 111.0(2) . . ?
N2 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
N2 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C44 C39 C40 118.3(2) . . ?
C44 C39 C38 120.9(2) . . ?
C40 C39 C38 120.7(2) . . ?
C41 C40 C39 121.3(2) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
O7 C45 O8 116.9(3) . . ?
O7 C45 C46 126.7(3) . . ?
O8 C45 C46 116.4(2) . . ?
C47 C46 C51 120.3(3) . . ?
C47 C46 C45 118.9(3) . . ?
C51 C46 C45 120.9(3) . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 120.8(3) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C50 C51 C46 118.5(3) . . ?
C50 C51 C52 122.6(2) . . ?
C46 C51 C52 118.9(2) . . ?
C53 C52 C51 118.4(2) . . ?
C53 C52 C54 121.3(2) . . ?
C51 C52 C54 120.3(2) . . ?
C52 C53 O8 122.8(3) . . ?
C52 C53 N2 126.5(2) . . ?
O8 C53 N2 110.6(2) . . ?
C59 C54 C55 118.0(2) . . ?
C59 C54 C52 120.4(2) . . ?
C55 C54 C52 121.6(2) . . ?
C56 C55 C54 120.8(2) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C57 C56 C55 121.3(2) . . ?
C57 C56 H56A 119.3 . . ?
C55 C56 H56A 119.3 . . ?
C58 C57 C56 117.5(2) . . ?
C58 C57 C60 121.2(3) . . ?
C56 C57 C60 121.3(3) . . ?
C57 C58 C59 121.8(2) . . ?
C57 C58 H58A 119.1 . . ?
C59 C58 H58A 119.1 . . ?
C58 C59 C54 120.5(2) . . ?
C58 C59 H59A 119.8 . . ?
C54 C59 H59A 119.8 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 N1 C8 115.02(18) . . ?
C23 N1 S1 117.25(15) . . ?
C8 N1 S1 113.76(15) . . ?
C53 N2 C38 114.4(2) . . ?
C53 N2 S2 118.78(15) . . ?
C38 N2 S2 114.67(18) . . ?
C15 O4 C23 122.55(19) . . ?
C45 O8 C53 122.7(2) . . ?
O1 S1 O2 118.97(11) . . ?
O1 S1 N1 110.64(10) . . ?
O2 S1 N1 106.49(10) . . ?
O1 S1 C1 107.50(12) . . ?
O2 S1 C1 110.52(11) . . ?
N1 S1 C1 101.32(10) . . ?
O5 S2 O6 118.95(12) . . ?
O5 S2 N2 110.71(12) . . ?
O6 S2 N2 106.15(12) . . ?
O5 S2 C31 107.75(15) . . ?
O6 S2 C31 111.32(13) . . ?
N2 S2 C31 100.39(11) . . ?

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
C6 C1 C2 C3 -0.4(4) . . . . ?
S1 C1 C2 C3 179.44(19) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C2 C3 C4 C7 177.9(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C7 C4 C5 C6 -178.2(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
S1 C1 C6 C5 -179.8(2) . . . . ?
N1 C8 C9 C14 -67.0(3) . . . . ?
N1 C8 C9 C10 116.6(3) . . . . ?
C14 C9 C10 C11 -1.3(4) . . . . ?
C8 C9 C10 C11 175.1(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C8 C9 C14 C13 -175.8(2) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
O3 C15 C16 C17 3.0(4) . . . . ?
O4 C15 C16 C17 -176.3(2) . . . . ?
O3 C15 C16 C21 -177.4(3) . . . . ?
O4 C15 C16 C21 3.3(3) . . . . ?
C21 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C18 179.7(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C16 0.5(4) . . . . ?
C19 C20 C21 C22 -177.9(2) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C15 C16 C21 C20 -179.9(2) . . . . ?
C17 C16 C21 C22 178.1(2) . . . . ?
C15 C16 C21 C22 -1.4(3) . . . . ?
C20 C21 C22 C23 176.2(2) . . . . ?
C16 C21 C22 C23 -2.2(3) . . . . ?
C20 C21 C22 C24 -4.3(3) . . . . ?
C16 C21 C22 C24 177.3(2) . . . . ?
C21 C22 C23 O4 4.1(3) . . . . ?
C24 C22 C23 O4 -175.4(2) . . . . ?
C21 C22 C23 N1 -173.0(2) . . . . ?
C24 C22 C23 N1 7.5(3) . . . . ?
C23 C22 C24 C25 -90.9(3) . . . . ?
C21 C22 C24 C25 89.5(3) . . . . ?
C23 C22 C24 C29 90.2(3) . . . . ?
C21 C22 C24 C29 -89.4(3) . . . . ?
C29 C24 C25 C26 -3.1(4) . . . . ?
C22 C24 C25 C26 178.0(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 2.5(4) . . . . ?
C25 C26 C27 C30 -177.0(2) . . . . ?
C26 C27 C28 C29 -2.3(4) . . . . ?
C30 C27 C28 C29 177.3(2) . . . . ?
C27 C28 C29 C24 -0.7(4) . . . . ?
C25 C24 C29 C28 3.4(3) . . . . ?
C22 C24 C29 C28 -177.7(2) . . . . ?
C36 C31 C32 C33 -1.7(4) . . . . ?
S2 C31 C32 C33 175.3(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 1.9(4) . . . . ?
C32 C33 C34 C37 -176.3(3) . . . . ?
C33 C34 C35 C36 -2.2(4) . . . . ?
C37 C34 C35 C36 176.0(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
S2 C31 C36 C35 -175.5(2) . . . . ?
N2 C38 C39 C44 -121.6(3) . . . . ?
N2 C38 C39 C40 61.0(3) . . . . ?
C44 C39 C40 C41 0.8(4) . . . . ?
C38 C39 C40 C41 178.2(2) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C42 C43 C44 C39 -0.4(5) . . . . ?
C40 C39 C44 C43 -0.1(4) . . . . ?
C38 C39 C44 C43 -177.6(3) . . . . ?
O7 C45 C46 C47 0.3(4) . . . . ?
O8 C45 C46 C47 -179.2(2) . . . . ?
O7 C45 C46 C51 179.6(3) . . . . ?
O8 C45 C46 C51 0.1(3) . . . . ?
C51 C46 C47 C48 1.1(4) . . . . ?
C45 C46 C47 C48 -179.6(3) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C49 C50 C51 C46 1.4(4) . . . . ?
C49 C50 C51 C52 -179.8(2) . . . . ?
C47 C46 C51 C50 -1.7(4) . . . . ?
C45 C46 C51 C50 179.0(2) . . . . ?
C47 C46 C51 C52 179.4(2) . . . . ?
C45 C46 C51 C52 0.2(3) . . . . ?
C50 C51 C52 C53 -178.0(2) . . . . ?
C46 C51 C52 C53 0.8(3) . . . . ?
C50 C51 C52 C54 2.3(3) . . . . ?
C46 C51 C52 C54 -178.9(2) . . . . ?
C51 C52 C53 O8 -2.0(3) . . . . ?
C54 C52 C53 O8 177.68(19) . . . . ?
C51 C52 C53 N2 173.4(2) . . . . ?
C54 C52 C53 N2 -6.9(4) . . . . ?
C53 C52 C54 C59 -86.3(3) . . . . ?
C51 C52 C54 C59 93.4(3) . . . . ?
C53 C52 C54 C55 95.2(3) . . . . ?
C51 C52 C54 C55 -85.1(3) . . . . ?
C59 C54 C55 C56 3.3(4) . . . . ?
C52 C54 C55 C56 -178.2(2) . . . . ?
C54 C55 C56 C57 -0.7(4) . . . . ?
C55 C56 C57 C58 -2.4(4) . . . . ?
C55 C56 C57 C60 177.1(3) . . . . ?
C56 C57 C58 C59 2.8(4) . . . . ?
C60 C57 C58 C59 -176.6(3) . . . . ?
C57 C58 C59 C54 -0.2(4) . . . . ?
C55 C54 C59 C58 -2.8(4) . . . . ?
C52 C54 C59 C58 178.6(2) . . . . ?
C22 C23 N1 C8 125.1(2) . . . . ?
O4 C23 N1 C8 -52.3(2) . . . . ?
C22 C23 N1 S1 -97.1(2) . . . . ?
O4 C23 N1 S1 85.45(19) . . . . ?
C9 C8 N1 C23 -57.2(3) . . . . ?
C9 C8 N1 S1 163.54(16) . . . . ?
C52 C53 N2 C38 -120.4(3) . . . . ?
O8 C53 N2 C38 55.5(3) . . . . ?
C52 C53 N2 S2 99.0(3) . . . . ?
O8 C53 N2 S2 -85.1(2) . . . . ?
C39 C38 N2 C53 66.1(3) . . . . ?
C39 C38 N2 S2 -151.70(18) . . . . ?
O3 C15 O4 C23 179.0(2) . . . . ?
C16 C15 O4 C23 -1.5(3) . . . . ?
C22 C23 O4 C15 -2.3(3) . . . . ?
N1 C23 O4 C15 175.2(2) . . . . ?
O7 C45 O8 C53 179.2(2) . . . . ?
C46 C45 O8 C53 -1.3(3) . . . . ?
C52 C53 O8 C45 2.4(3) . . . . ?
N2 C53 O8 C45 -173.7(2) . . . . ?
C23 N1 S1 O1 -98.98(17) . . . . ?
C8 N1 S1 O1 39.3(2) . . . . ?
C23 N1 S1 O2 31.65(18) . . . . ?
C8 N1 S1 O2 169.94(16) . . . . ?
C23 N1 S1 C1 147.25(16) . . . . ?
C8 N1 S1 C1 -74.47(18) . . . . ?
C2 C1 S1 O1 -9.8(2) . . . . ?
C6 C1 S1 O1 170.01(19) . . . . ?
C2 C1 S1 O2 -141.13(19) . . . . ?
C6 C1 S1 O2 38.7(2) . . . . ?
C2 C1 S1 N1 106.3(2) . . . . ?
C6 C1 S1 N1 -73.9(2) . . . . ?
C53 N2 S2 O5 99.1(2) . . . . ?
C38 N2 S2 O5 -41.4(2) . . . . ?
C53 N2 S2 O6 -31.3(2) . . . . ?
C38 N2 S2 O6 -171.78(18) . . . . ?
C53 N2 S2 C31 -147.26(18) . . . . ?
C38 N2 S2 C31 72.3(2) . . . . ?
C36 C31 S2 O5 -168.5(2) . . . . ?
C32 C31 S2 O5 14.6(2) . . . . ?
C36 C31 S2 O6 -36.4(2) . . . . ?
C32 C31 S2 O6 146.7(2) . . . . ?
C36 C31 S2 N2 75.7(2) . . . . ?
C32 C31 S2 N2 -101.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.160
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/ethyl acetate'
