# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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data_DJL

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 N2 O3 S'
_chemical_formula_sum            'C24 H24 N2 O3 S'
_chemical_formula_weight         420.51

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   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   24.1033(9)
_cell_length_b                   13.6845(5)
_cell_length_c                   26.7566(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8790(10)
_cell_angle_gamma                90.00
_cell_volume                     8793.5(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7458
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  '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            54302
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         26.01
_reflns_number_total             17276
_reflns_number_gt                7187
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0497P)²+0.0000P] 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         17276
_refine_ls_number_parameters     1093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_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 0.28649(18) 0.7295(3) 0.03102(14) 0.0399(11) Uani 1 1 d . . .
O1 O 0.26613(12) 0.7900(2) 0.05866(11) 0.0541(8) Uani 1 1 d . . .
C2 C 0.24937(17) 0.6650(3) 0.00035(14) 0.0397(11) Uani 1 1 d . . .
C3 C 0.26438(17) 0.5801(3) -0.02308(14) 0.0396(10) Uani 1 1 d . . .
C4 C 0.34781(17) 0.7321(3) 0.02836(15) 0.0386(10) Uani 1 1 d . . .
C5 C 0.37400(19) 0.7228(3) -0.01545(16) 0.0451(11) Uani 1 1 d . . .
H5 H 0.3523 0.7118 -0.0463 0.054 Uiso 1 1 calc R . .
C6 C 0.4308(2) 0.7293(3) -0.01507(17) 0.0573(13) Uani 1 1 d . . .
H6 H 0.4481 0.7229 -0.0455 0.069 Uiso 1 1 calc R . .
C7 C 0.4626(2) 0.7449(4) 0.02901(18) 0.0678(15) Uani 1 1 d . . .
H7 H 0.5020 0.7475 0.0295 0.081 Uiso 1 1 calc R . .
C8 C 0.4371(2) 0.7568(4) 0.07266(18) 0.0666(15) Uani 1 1 d . . .
H8 H 0.4590 0.7686 0.1033 0.080 Uiso 1 1 calc R . .
C9 C 0.38045(18) 0.7517(3) 0.07222(15) 0.0480(12) Uani 1 1 d . . .
H9 H 0.3633 0.7618 0.1025 0.058 Uiso 1 1 calc R . .
N1 N 0.19233(13) 0.6975(2) -0.00444(11) 0.0440(9) Uani 1 1 d . . .
H1A H 0.1832 0.7493 -0.0229 0.053 Uiso 1 1 calc R . .
S1 S 0.14426(5) 0.64070(9) 0.02353(4) 0.0525(3) Uani 1 1 d . . .
O2 O 0.14875(13) 0.5380(2) 0.01347(11) 0.0653(9) Uani 1 1 d . . .
O3 O 0.09359(12) 0.6914(2) 0.00937(11) 0.0677(9) Uani 1 1 d . . .
C10 C 0.16075(17) 0.6566(3) 0.08853(16) 0.0491(12) Uani 1 1 d . . .
C11 C 0.16708(19) 0.5777(3) 0.12040(19) 0.0614(13) Uani 1 1 d . . .
H11 H 0.1624 0.5131 0.1077 0.074 Uiso 1 1 calc R . .
C12 C 0.1803(2) 0.5933(4) 0.17097(19) 0.0655(14) Uani 1 1 d . . .
H12 H 0.1843 0.5386 0.1928 0.079 Uiso 1 1 calc R . .
C13 C 0.18793(18) 0.6856(4) 0.19074(18) 0.0595(13) Uani 1 1 d . . .
C14 C 0.18074(17) 0.7644(3) 0.15829(18) 0.0565(13) Uani 1 1 d . . .
H14 H 0.1852 0.8289 0.1712 0.068 Uiso 1 1 calc R . .
C15 C 0.16728(17) 0.7510(3) 0.10776(18) 0.0520(12) Uani 1 1 d . . .
H15 H 0.1625 0.8058 0.0861 0.062 Uiso 1 1 calc R . .
C16 C 0.2055(2) 0.7010(4) 0.24573(17) 0.0814(17) Uani 1 1 d . . .
H16A H 0.2463 0.7001 0.2510 0.122 Uiso 1 1 calc R . .
H16B H 0.1902 0.6486 0.2654 0.122 Uiso 1 1 calc R . .
H16C H 0.1916 0.7642 0.2565 0.122 Uiso 1 1 calc R . .
N2 N 0.23543(14) 0.5421(2) -0.06414(12) 0.0466(9) Uani 1 1 d . . .
C17 C 0.23006(19) 0.4367(3) -0.07205(16) 0.0610(14) Uani 1 1 d . . .
H17A H 0.2563 0.4025 -0.0481 0.091 Uiso 1 1 calc R . .
H17B H 0.2383 0.4207 -0.1063 0.091 Uiso 1 1 calc R . .
H17C H 0.1920 0.4163 -0.0670 0.091 Uiso 1 1 calc R . .
C18 C 0.19722(18) 0.6009(3) -0.09734(15) 0.0600(14) Uani 1 1 d . . .
H18A H 0.1597 0.5971 -0.0860 0.090 Uiso 1 1 calc R . .
H18B H 0.1967 0.5758 -0.1317 0.090 Uiso 1 1 calc R . .
H18C H 0.2097 0.6691 -0.0965 0.090 Uiso 1 1 calc R . .
C19 C 0.31488(17) 0.5249(3) -0.00417(15) 0.0384(10) Uani 1 1 d . . .
C20 C 0.35456(19) 0.4983(3) -0.03604(16) 0.0500(12) Uani 1 1 d . . .
H20 H 0.3473 0.5085 -0.0711 0.060 Uiso 1 1 calc R . .
C21 C 0.4044(2) 0.4574(3) -0.0179(2) 0.0620(14) Uani 1 1 d . . .
H21 H 0.4314 0.4401 -0.0403 0.074 Uiso 1 1 calc R . .
C22 C 0.4149(2) 0.4420(3) 0.0322(2) 0.0703(16) Uani 1 1 d . . .
H22 H 0.4496 0.4152 0.0451 0.084 Uiso 1 1 calc R . .
C23 C 0.3756(2) 0.4649(3) 0.06401(19) 0.0676(16) Uani 1 1 d . . .
H23 H 0.3828 0.4523 0.0989 0.081 Uiso 1 1 calc R . .
C24 C 0.32543(19) 0.5061(3) 0.04649(15) 0.0487(12) Uani 1 1 d . . .
H24 H 0.2984 0.5215 0.0691 0.058 Uiso 1 1 calc R . .
C25 C 0.51505(17) 0.3474(3) 0.77682(14) 0.0346(10) Uani 1 1 d . . .
O4 O 0.48881(11) 0.37512(19) 0.81220(10) 0.0410(7) Uani 1 1 d . . .
C26 C 0.48860(16) 0.2880(3) 0.73663(14) 0.0350(10) Uani 1 1 d . . .
C27 C 0.51746(17) 0.2334(3) 0.70347(15) 0.0410(11) Uani 1 1 d . . .
C28 C 0.57209(16) 0.3870(3) 0.77265(14) 0.0338(9) Uani 1 1 d . . .
C29 C 0.58911(17) 0.4206(3) 0.72747(15) 0.0420(11) Uani 1 1 d . . .
H29 H 0.5647 0.4146 0.6978 0.050 Uiso 1 1 calc R . .
C30 C 0.64075(19) 0.4625(3) 0.72477(17) 0.0517(12) Uani 1 1 d . . .
H30 H 0.6514 0.4865 0.6937 0.062 Uiso 1 1 calc R . .
C31 C 0.67667(19) 0.4692(3) 0.76723(18) 0.0580(13) Uani 1 1 d . . .
H31 H 0.7127 0.4963 0.7655 0.070 Uiso 1 1 calc R . .
C32 C 0.66025(19) 0.4367(4) 0.81237(17) 0.0621(14) Uani 1 1 d . . .
H32 H 0.6851 0.4418 0.8418 0.074 Uiso 1 1 calc R . .
C33 C 0.60819(18) 0.3970(3) 0.81518(15) 0.0515(12) Uani 1 1 d . . .
H33 H 0.5970 0.3763 0.8467 0.062 Uiso 1 1 calc R . .
N3 N 0.42903(13) 0.2942(2) 0.73179(11) 0.0404(9) Uani 1 1 d . . .
H3A H 0.4133 0.3515 0.7255 0.048 Uiso 1 1 calc R . .
S2 S 0.38938(5) 0.19975(8) 0.73745(4) 0.0431(3) Uani 1 1 d . . .
O5 O 0.39323(13) 0.1357(2) 0.69571(10) 0.0589(9) Uani 1 1 d . . .
O6 O 0.33601(11) 0.2390(2) 0.74676(10) 0.0522(8) Uani 1 1 d . . .
C34 C 0.41569(15) 0.1341(3) 0.79117(14) 0.0364(10) Uani 1 1 d . . .
C35 C 0.42500(16) 0.1801(3) 0.83715(15) 0.0471(11) Uani 1 1 d . . .
H35 H 0.4220 0.2491 0.8395 0.056 Uiso 1 1 calc R . .
C36 C 0.43875(17) 0.1244(4) 0.87972(16) 0.0539(13) Uani 1 1 d . . .
H36 H 0.4453 0.1563 0.9112 0.065 Uiso 1 1 calc R . .
C37 C 0.44312(18) 0.0247(4) 0.87769(18) 0.0576(13) Uani 1 1 d . . .
C38 C 0.43506(19) -0.0201(3) 0.8314(2) 0.0638(14) Uani 1 1 d . . .
H38 H 0.4387 -0.0890 0.8291 0.077 Uiso 1 1 calc R . .
C39 C 0.42178(18) 0.0337(3) 0.78808(17) 0.0522(12) Uani 1 1 d . . .
H39 H 0.4169 0.0019 0.7565 0.063 Uiso 1 1 calc R . .
C40 C 0.4557(2) -0.0355(4) 0.92454(18) 0.092(2) Uani 1 1 d . . .
H40A H 0.4795 0.0022 0.9490 0.138 Uiso 1 1 calc R . .
H40B H 0.4749 -0.0956 0.9161 0.138 Uiso 1 1 calc R . .
H40C H 0.4208 -0.0521 0.9389 0.138 Uiso 1 1 calc R . .
N4 N 0.49828(14) 0.2156(2) 0.65513(12) 0.0468(9) Uani 1 1 d . . .
C41 C 0.5072(2) 0.1217(3) 0.63096(17) 0.0801(17) Uani 1 1 d . . .
H41A H 0.5331 0.0820 0.6528 0.120 Uiso 1 1 calc R . .
H41B H 0.5231 0.1328 0.5989 0.120 Uiso 1 1 calc R . .
H41C H 0.4716 0.0873 0.6250 0.120 Uiso 1 1 calc R . .
C42 C 0.45781(18) 0.2797(3) 0.62794(15) 0.0579(13) Uani 1 1 d . . .
H42A H 0.4202 0.2541 0.6305 0.087 Uiso 1 1 calc R . .
H42B H 0.4654 0.2826 0.5926 0.087 Uiso 1 1 calc R . .
H42C H 0.4606 0.3454 0.6425 0.087 Uiso 1 1 calc R . .
C43 C 0.57129(18) 0.1894(3) 0.72199(15) 0.0418(11) Uani 1 1 d . . .
C44 C 0.6175(2) 0.1950(3) 0.69380(16) 0.0532(12) Uani 1 1 d . . .
H44 H 0.6136 0.2220 0.6610 0.064 Uiso 1 1 calc R . .
C45 C 0.6685(2) 0.1615(3) 0.71366(19) 0.0645(14) Uani 1 1 d . . .
H45 H 0.7000 0.1667 0.6947 0.077 Uiso 1 1 calc R . .
C46 C 0.6742(2) 0.1203(3) 0.7609(2) 0.0638(14) Uani 1 1 d . . .
H46 H 0.7096 0.0975 0.7743 0.077 Uiso 1 1 calc R . .
C47 C 0.6290(2) 0.1122(3) 0.78864(18) 0.0575(13) Uani 1 1 d . . .
H47 H 0.6331 0.0831 0.8210 0.069 Uiso 1 1 calc R . .
C48 C 0.57785(19) 0.1462(3) 0.76952(15) 0.0475(12) Uani 1 1 d . . .
H48 H 0.5467 0.1403 0.7888 0.057 Uiso 1 1 calc R . .
C49 C 0.22054(17) -0.0448(3) 0.99537(14) 0.0347(10) Uani 1 1 d . . .
O7 O 0.18014(11) -0.07661(19) 1.01566(9) 0.0446(7) Uani 1 1 d . . .
C50 C 0.26358(16) 0.0146(3) 1.02185(14) 0.0366(10) Uani 1 1 d . . .
C51 C 0.29519(17) 0.0826(3) 0.99939(14) 0.0401(10) Uani 1 1 d . . .
C52 C 0.22857(17) -0.0771(3) 0.94302(14) 0.0369(10) Uani 1 1 d . . .
C53 C 0.28066(18) -0.1003(3) 0.92846(15) 0.0446(11) Uani 1 1 d . . .
H53 H 0.3126 -0.0919 0.9514 0.054 Uiso 1 1 calc R . .
C54 C 0.2868(2) -0.1354(3) 0.88097(16) 0.0573(13) Uani 1 1 d . . .
H54 H 0.3227 -0.1519 0.8715 0.069 Uiso 1 1 calc R . .
C55 C 0.2406(2) -0.1468(3) 0.84704(16) 0.0584(13) Uani 1 1 d . . .
H55 H 0.2448 -0.1698 0.8141 0.070 Uiso 1 1 calc R . .
C56 C 0.1883(2) -0.1244(3) 0.86144(17) 0.0575(13) Uani 1 1 d . . .
H56 H 0.1566 -0.1315 0.8381 0.069 Uiso 1 1 calc R . .
C57 C 0.18174(18) -0.0918(3) 0.90960(14) 0.0451(11) Uani 1 1 d . . .
H57 H 0.1456 -0.0796 0.9198 0.054 Uiso 1 1 calc R . .
N5 N 0.27071(13) -0.0042(2) 1.07446(11) 0.0420(9) Uani 1 1 d . . .
H5A H 0.2824 -0.0623 1.0847 0.050 Uiso 1 1 calc R . .
S3 S 0.25814(5) 0.07738(8) 1.11621(4) 0.0474(3) Uani 1 1 d . . .
O8 O 0.30373(12) 0.1439(2) 1.12346(10) 0.0600(9) Uani 1 1 d . . .
O9 O 0.24315(12) 0.0219(2) 1.15863(9) 0.0582(9) Uani 1 1 d . . .
C58 C 0.20166(18) 0.1466(3) 1.08983(14) 0.0428(11) Uani 1 1 d . . .
C59 C 0.2100(2) 0.2420(3) 1.07614(16) 0.0578(13) Uani 1 1 d . . .
H59 H 0.2454 0.2718 1.0830 0.069 Uiso 1 1 calc R . .
C60 C 0.1661(2) 0.2943(3) 1.05228(17) 0.0643(14) Uani 1 1 d . . .
H60 H 0.1718 0.3602 1.0428 0.077 Uiso 1 1 calc R . .
C61 C 0.1139(2) 0.2518(3) 1.04191(16) 0.0575(13) Uani 1 1 d . . .
C62 C 0.1061(2) 0.1568(3) 1.05839(15) 0.0538(12) Uani 1 1 d . . .
H62 H 0.0702 0.1279 1.0536 0.065 Uiso 1 1 calc R . .
C63 C 0.14999(19) 0.1035(3) 1.08169(14) 0.0471(12) Uani 1 1 d . . .
H63 H 0.1445 0.0380 1.0919 0.057 Uiso 1 1 calc R . .
C64 C 0.0668(2) 0.3048(4) 1.01178(17) 0.0843(18) Uani 1 1 d . . .
H64A H 0.0718 0.3755 1.0159 0.126 Uiso 1 1 calc R . .
H64B H 0.0312 0.2854 1.0238 0.126 Uiso 1 1 calc R . .
H64C H 0.0672 0.2876 0.9762 0.126 Uiso 1 1 calc R . .
N6 N 0.34725(15) 0.1102(3) 1.01685(13) 0.0522(10) Uani 1 1 d . . .
C65 C 0.3656(2) 0.2112(3) 1.01633(18) 0.0747(16) Uani 1 1 d . . .
H65A H 0.3392 0.2496 0.9945 0.112 Uiso 1 1 calc R . .
H65B H 0.4026 0.2144 1.0037 0.112 Uiso 1 1 calc R . .
H65C H 0.3675 0.2377 1.0505 0.112 Uiso 1 1 calc R . .
C66 C 0.38243(18) 0.0453(4) 1.04885(16) 0.0683(15) Uani 1 1 d . . .
H66A H 0.3768 0.0584 1.0841 0.102 Uiso 1 1 calc R . .
H66B H 0.4216 0.0566 1.0432 0.102 Uiso 1 1 calc R . .
H66C H 0.3726 -0.0227 1.0408 0.102 Uiso 1 1 calc R . .
C67 C 0.27056(18) 0.1291(3) 0.95254(15) 0.0399(10) Uani 1 1 d . . .
C68 C 0.30216(19) 0.1390(3) 0.91165(16) 0.0529(12) Uani 1 1 d . . .
H68 H 0.3403 0.1209 0.9144 0.064 Uiso 1 1 calc R . .
C69 C 0.2775(2) 0.1753(3) 0.86691(17) 0.0628(14) Uani 1 1 d . . .
H69 H 0.2988 0.1810 0.8388 0.075 Uiso 1 1 calc R . .
C70 C 0.2224(2) 0.2035(3) 0.86271(17) 0.0596(13) Uani 1 1 d . . .
H70 H 0.2058 0.2279 0.8317 0.071 Uiso 1 1 calc R . .
C71 C 0.19169(19) 0.1962(3) 0.90320(17) 0.0520(12) Uani 1 1 d . . .
H71 H 0.1539 0.2165 0.9005 0.062 Uiso 1 1 calc R . .
C72 C 0.21576(18) 0.1594(3) 0.94811(15) 0.0429(11) Uani 1 1 d . . .
H72 H 0.1943 0.1549 0.9762 0.052 Uiso 1 1 calc R . .
C73 C 0.03504(16) 0.0728(3) 0.78572(15) 0.0385(10) Uani 1 1 d . . .
O10 O 0.06507(12) 0.0030(2) 0.77560(9) 0.0503(8) Uani 1 1 d . . .
C74 C 0.00824(16) 0.1322(3) 0.74575(14) 0.0375(10) Uani 1 1 d . . .
C75 C -0.01422(16) 0.2241(3) 0.75237(14) 0.0399(10) Uani 1 1 d . . .
C76 C 0.02252(18) 0.0823(3) 0.83964(15) 0.0386(10) Uani 1 1 d . . .
C77 C -0.03053(18) 0.0986(3) 0.85420(17) 0.0443(11) Uani 1 1 d . . .
H77 H -0.0605 0.1094 0.8294 0.053 Uiso 1 1 calc R . .
C78 C -0.04027(19) 0.0993(3) 0.90423(18) 0.0543(12) Uani 1 1 d . . .
H78 H -0.0769 0.1098 0.9136 0.065 Uiso 1 1 calc R . .
C79 C 0.0024(2) 0.0850(3) 0.94043(17) 0.0616(13) Uani 1 1 d . . .
H79 H -0.0045 0.0866 0.9748 0.074 Uiso 1 1 calc R . .
C80 C 0.0555(2) 0.0681(4) 0.92700(18) 0.0646(14) Uani 1 1 d . . .
H80 H 0.0852 0.0581 0.9522 0.077 Uiso 1 1 calc R . .
C81 C 0.06573(18) 0.0658(3) 0.87668(16) 0.0500(12) Uani 1 1 d . . .
H81 H 0.1022 0.0529 0.8675 0.060 Uiso 1 1 calc R . .
N7 N 0.00919(12) 0.0921(2) 0.69652(11) 0.0399(9) Uani 1 1 d . . .
H7A H -0.0145 0.0455 0.6867 0.048 Uiso 1 1 calc R . .
S4 S 0.05331(5) 0.13127(8) 0.65847(4) 0.0485(3) Uani 1 1 d . . .
O11 O 0.05430(13) 0.2358(2) 0.66147(11) 0.0644(9) Uani 1 1 d . . .
O12 O 0.03724(12) 0.0851(2) 0.61107(10) 0.0606(9) Uani 1 1 d . . .
C82 C 0.11905(17) 0.0874(3) 0.67948(15) 0.0448(11) Uani 1 1 d . . .
C83 C 0.15956(19) 0.1496(3) 0.70085(16) 0.0578(13) Uani 1 1 d . . .
H83 H 0.1520 0.2174 0.7037 0.069 Uiso 1 1 calc R . .
C84 C 0.2109(2) 0.1128(4) 0.71794(16) 0.0627(14) Uani 1 1 d . . .
H84 H 0.2385 0.1562 0.7324 0.075 Uiso 1 1 calc R . .
C85 C 0.22327(19) 0.0142(4) 0.71462(16) 0.0546(12) Uani 1 1 d . . .
C86 C 0.1820(2) -0.0472(3) 0.69252(16) 0.0577(13) Uani 1 1 d . . .
H86 H 0.1894 -0.1149 0.6891 0.069 Uiso 1 1 calc R . .
C87 C 0.13029(18) -0.0104(3) 0.67544(15) 0.0504(12) Uani 1 1 d . . .
H87 H 0.1024 -0.0533 0.6608 0.060 Uiso 1 1 calc R . .
C88 C 0.28020(19) -0.0255(4) 0.73363(17) 0.0768(16) Uani 1 1 d . . .
H88A H 0.3089 0.0049 0.7150 0.115 Uiso 1 1 calc R . .
H88B H 0.2808 -0.0965 0.7288 0.115 Uiso 1 1 calc R . .
H88C H 0.2875 -0.0105 0.7694 0.115 Uiso 1 1 calc R . .
N8 N -0.05422(14) 0.2651(2) 0.72050(12) 0.0475(9) Uani 1 1 d . . .
C89 C -0.0596(2) 0.3702(3) 0.71312(19) 0.0733(16) Uani 1 1 d . . .
H89A H -0.0317 0.4040 0.7357 0.110 Uiso 1 1 calc R . .
H89B H -0.0970 0.3911 0.7204 0.110 Uiso 1 1 calc R . .
H89C H -0.0538 0.3864 0.6783 0.110 Uiso 1 1 calc R . .
C90 C -0.08788(18) 0.2082(3) 0.68272(15) 0.0597(13) Uani 1 1 d . . .
H90A H -0.0682 0.2032 0.6522 0.090 Uiso 1 1 calc R . .
H90B H -0.1238 0.2407 0.6749 0.090 Uiso 1 1 calc R . .
H90C H -0.0941 0.1426 0.6958 0.090 Uiso 1 1 calc R . .
C91 C 0.00828(17) 0.2854(3) 0.79575(15) 0.0392(10) Uani 1 1 d . . .
C92 C -0.02570(19) 0.3215(3) 0.83068(17) 0.0519(12) Uani 1 1 d . . .
H92 H -0.0648 0.3114 0.8262 0.062 Uiso 1 1 calc R . .
C93 C -0.0026(2) 0.3724(3) 0.87198(18) 0.0631(14) Uani 1 1 d . . .
H93 H -0.0257 0.3940 0.8968 0.076 Uiso 1 1 calc R . .
C94 C 0.0539(2) 0.3919(3) 0.87742(18) 0.0611(14) Uani 1 1 d . . .
H94 H 0.0696 0.4276 0.9056 0.073 Uiso 1 1 calc R . .
C95 C 0.0872(2) 0.3594(3) 0.84177(18) 0.0554(13) Uani 1 1 d . . .
H95 H 0.1258 0.3743 0.8448 0.066 Uiso 1 1 calc R . .
C96 C 0.06469(18) 0.3047(3) 0.80133(16) 0.0481(12) Uani 1 1 d . . .
H96 H 0.0882 0.2805 0.7774 0.058 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
C1 O1 1.239(4) . ?
C1 C2 1.459(5) . ?
C1 C4 1.486(5) . ?
C2 C3 1.383(5) . ?
C2 N1 1.440(5) . ?
C3 N2 1.354(4) . ?
C3 C19 1.484(5) . ?
C4 C9 1.382(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.371(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N1 S1 1.629(3) . ?
N1 H1A 0.8800 . ?
S1 O3 1.427(3) . ?
S1 O2 1.436(3) . ?
S1 C10 1.764(4) . ?
C10 C11 1.376(5) . ?
C10 C15 1.394(5) . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 C16 1.511(6) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C17 1.462(5) . ?
N2 C18 1.465(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.382(5) . ?
C19 C20 1.383(6) . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O4 1.242(4) . ?
C25 C26 1.451(5) . ?
C25 C28 1.491(5) . ?
C26 C27 1.391(5) . ?
C26 N3 1.433(5) . ?
C27 N4 1.358(4) . ?
C27 C43 1.477(5) . ?
C28 C33 1.379(5) . ?
C28 C29 1.388(5) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N3 S2 1.622(3) . ?
N3 H3A 0.8800 . ?
S2 O5 1.429(3) . ?
S2 O6 1.435(3) . ?
S2 C34 1.767(4) . ?
C34 C35 1.383(5) . ?
C34 C39 1.384(5) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(6) . ?
C37 C40 1.509(6) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4 C42 1.459(5) . ?
N4 C41 1.464(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.399(6) . ?
C43 C48 1.399(5) . ?
C44 C45 1.377(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O7 1.234(4) . ?
C49 C50 1.453(5) . ?
C49 C52 1.497(5) . ?
C50 C51 1.373(5) . ?
C50 N5 1.427(4) . ?
C51 N6 1.355(5) . ?
C51 C67 1.484(5) . ?
C52 C53 1.383(5) . ?
C52 C57 1.394(5) . ?
C53 C54 1.378(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
N5 S3 1.626(3) . ?
N5 H5A 0.8800 . ?
S3 O8 1.427(3) . ?
S3 O9 1.437(3) . ?
S3 C58 1.757(4) . ?
C58 C59 1.375(5) . ?
C58 C63 1.378(5) . ?
C59 C60 1.386(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(6) . ?
C61 C64 1.519(6) . ?
C62 C63 1.389(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N6 C65 1.452(5) . ?
N6 C66 1.455(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.380(5) . ?
C67 C68 1.392(6) . ?
C68 C69 1.383(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 O10 1.242(4) . ?
C73 C74 1.451(5) . ?
C73 C76 1.505(5) . ?
C74 C75 1.387(5) . ?
C74 N7 1.429(5) . ?
C75 N8 1.353(4) . ?
C75 C91 1.496(5) . ?
C76 C77 1.386(5) . ?
C76 C81 1.394(5) . ?
C77 C78 1.379(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.366(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.378(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(6) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
N7 S4 1.624(3) . ?
N7 H7A 0.8800 . ?
S4 O11 1.432(3) . ?
S4 O12 1.441(3) . ?
S4 C82 1.742(4) . ?
C82 C87 1.372(5) . ?
C82 C83 1.382(5) . ?
C83 C84 1.377(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(6) . ?
C85 C88 1.522(6) . ?
C86 C87 1.385(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N8 C89 1.457(5) . ?
N8 C90 1.465(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.381(5) . ?
C91 C92 1.385(6) . ?
C92 C93 1.382(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.371(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(5) . ?
C95 H95 0.9500 . ?
C96 H96 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
O1 C1 C2 119.0(4) . . ?
O1 C1 C4 117.3(4) . . ?
C2 C1 C4 123.5(4) . . ?
C3 C2 N1 120.3(3) . . ?
C3 C2 C1 126.3(4) . . ?
N1 C2 C1 113.5(3) . . ?
N2 C3 C2 123.6(4) . . ?
N2 C3 C19 115.6(4) . . ?
C2 C3 C19 120.8(3) . . ?
C9 C4 C5 118.0(4) . . ?
C9 C4 C1 117.4(4) . . ?
C5 C4 C1 124.4(4) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 120.9(4) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C2 N1 S1 121.5(3) . . ?
C2 N1 H1A 119.3 . . ?
S1 N1 H1A 119.3 . . ?
O3 S1 O2 120.13(19) . . ?
O3 S1 N1 105.78(18) . . ?
O2 S1 N1 108.23(19) . . ?
O3 S1 C10 108.5(2) . . ?
O2 S1 C10 106.9(2) . . ?
N1 S1 C10 106.52(18) . . ?
C11 C10 C15 119.7(4) . . ?
C11 C10 S1 121.2(4) . . ?
C15 C10 S1 119.2(3) . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 117.9(4) . . ?
C12 C13 C16 121.3(5) . . ?
C14 C13 C16 120.8(5) . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 N2 C17 121.9(3) . . ?
C3 N2 C18 122.4(3) . . ?
C17 N2 C18 114.2(3) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 C3 120.4(4) . . ?
C20 C19 C3 120.9(4) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
O4 C25 C26 121.0(4) . . ?
O4 C25 C28 118.6(3) . . ?
C26 C25 C28 119.9(4) . . ?
C27 C26 N3 121.7(3) . . ?
C27 C26 C25 124.2(4) . . ?
N3 C26 C25 114.1(3) . . ?
N4 C27 C26 123.8(4) . . ?
N4 C27 C43 117.7(4) . . ?
C26 C27 C43 118.5(3) . . ?
C33 C28 C29 118.3(4) . . ?
C33 C28 C25 119.7(4) . . ?
C29 C28 C25 121.9(3) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C26 N3 S2 122.6(3) . . ?
C26 N3 H3A 118.7 . . ?
S2 N3 H3A 118.7 . . ?
O5 S2 O6 118.94(17) . . ?
O5 S2 N3 109.75(17) . . ?
O6 S2 N3 105.19(17) . . ?
O5 S2 C34 106.31(18) . . ?
O6 S2 C34 108.31(18) . . ?
N3 S2 C34 107.93(16) . . ?
C35 C34 C39 119.7(4) . . ?
C35 C34 S2 120.8(3) . . ?
C39 C34 S2 119.3(3) . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 121.9(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 C40 121.4(5) . . ?
C38 C37 C40 120.4(5) . . ?
C37 C38 C39 121.3(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 119.7(4) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 N4 C42 121.7(3) . . ?
C27 N4 C41 121.8(3) . . ?
C42 N4 C41 115.2(3) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.7(4) . . ?
C44 C43 C27 120.9(4) . . ?
C48 C43 C27 120.3(4) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
O7 C49 C50 122.7(4) . . ?
O7 C49 C52 118.5(3) . . ?
C50 C49 C52 118.5(4) . . ?
C51 C50 N5 121.9(3) . . ?
C51 C50 C49 124.4(4) . . ?
N5 C50 C49 113.7(3) . . ?
N6 C51 C50 124.8(4) . . ?
N6 C51 C67 117.6(4) . . ?
C50 C51 C67 117.6(4) . . ?
C53 C52 C57 119.4(4) . . ?
C53 C52 C49 121.6(3) . . ?
C57 C52 C49 118.7(4) . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 119.5(4) . . ?
C56 C57 H57 120.2 . . ?
C52 C57 H57 120.2 . . ?
C50 N5 S3 122.7(3) . . ?
C50 N5 H5A 118.6 . . ?
S3 N5 H5A 118.6 . . ?
O8 S3 O9 118.17(17) . . ?
O8 S3 N5 110.18(18) . . ?
O9 S3 N5 104.70(18) . . ?
O8 S3 C58 105.8(2) . . ?
O9 S3 C58 111.3(2) . . ?
N5 S3 C58 106.11(17) . . ?
C59 C58 C63 120.9(4) . . ?
C59 C58 S3 119.6(4) . . ?
C63 C58 S3 119.5(3) . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C61 121.1(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 118.2(4) . . ?
C62 C61 C64 119.9(5) . . ?
C60 C61 C64 121.9(5) . . ?
C63 C62 C61 120.9(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C58 C63 C62 119.4(4) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C51 N6 C65 122.5(4) . . ?
C51 N6 C66 120.6(4) . . ?
C65 N6 C66 115.0(3) . . ?
N6 C65 H65A 109.5 . . ?
N6 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N6 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 C66 H66A 109.5 . . ?
N6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 119.1(4) . . ?
C72 C67 C51 120.8(4) . . ?
C68 C67 C51 120.0(4) . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C68 120.7(4) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 119.9(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C71 120.8(4) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
O10 C73 C74 120.1(4) . . ?
O10 C73 C76 116.4(3) . . ?
C74 C73 C76 123.0(4) . . ?
C75 C74 N7 120.2(3) . . ?
C75 C74 C73 124.6(4) . . ?
N7 C74 C73 115.0(3) . . ?
N8 C75 C74 124.1(4) . . ?
N8 C75 C91 116.7(3) . . ?
C74 C75 C91 119.2(3) . . ?
C77 C76 C81 118.5(4) . . ?
C77 C76 C73 123.3(4) . . ?
C81 C76 C73 118.0(4) . . ?
C78 C77 C76 120.8(4) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C79 C78 C77 120.5(4) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.0(5) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.1(4) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C76 120.2(4) . . ?
C80 C81 H81 119.9 . . ?
C76 C81 H81 119.9 . . ?
C74 N7 S4 120.9(3) . . ?
C74 N7 H7A 119.5 . . ?
S4 N7 H7A 119.5 . . ?
O11 S4 O12 119.31(18) . . ?
O11 S4 N7 107.64(19) . . ?
O12 S4 N7 105.41(17) . . ?
O11 S4 C82 108.4(2) . . ?
O12 S4 C82 107.56(19) . . ?
N7 S4 C82 108.06(18) . . ?
C87 C82 C83 119.8(4) . . ?
C87 C82 S4 119.4(3) . . ?
C83 C82 S4 120.8(4) . . ?
C84 C83 C82 119.7(5) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 121.8(4) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 117.6(4) . . ?
C84 C85 C88 121.3(4) . . ?
C86 C85 C88 121.1(5) . . ?
C87 C86 C85 120.7(4) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C82 C87 C86 120.4(4) . . ?
C82 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C75 N8 C89 123.0(3) . . ?
C75 N8 C90 122.5(3) . . ?
C89 N8 C90 113.2(3) . . ?
N8 C89 H89A 109.5 . . ?
N8 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N8 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N8 C90 H90A 109.5 . . ?
N8 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N8 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 C92 119.5(4) . . ?
C96 C91 C75 118.7(4) . . ?
C92 C91 C75 121.8(4) . . ?
C93 C92 C91 119.9(4) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C92 C93 C94 120.5(5) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 119.5(4) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C96 120.4(5) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 120.2(4) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -163.9(4) . . . . ?
C4 C1 C2 C3 20.8(6) . . . . ?
O1 C1 C2 N1 16.3(5) . . . . ?
C4 C1 C2 N1 -159.0(3) . . . . ?
N1 C2 C3 N2 24.5(6) . . . . ?
C1 C2 C3 N2 -155.3(4) . . . . ?
N1 C2 C3 C19 -156.1(4) . . . . ?
C1 C2 C3 C19 24.1(6) . . . . ?
O1 C1 C4 C9 38.0(5) . . . . ?
C2 C1 C4 C9 -146.6(4) . . . . ?
O1 C1 C4 C5 -137.5(4) . . . . ?
C2 C1 C4 C5 37.9(6) . . . . ?
C9 C4 C5 C6 2.3(6) . . . . ?
C1 C4 C5 C6 177.8(4) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C8 -1.8(7) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C4 1.7(7) . . . . ?
C5 C4 C9 C8 -3.2(6) . . . . ?
C1 C4 C9 C8 -179.0(4) . . . . ?
C3 C2 N1 S1 71.6(4) . . . . ?
C1 C2 N1 S1 -108.5(3) . . . . ?
C2 N1 S1 O3 -178.6(3) . . . . ?
C2 N1 S1 O2 -48.6(3) . . . . ?
C2 N1 S1 C10 66.1(3) . . . . ?
O3 S1 C10 C11 121.9(4) . . . . ?
O2 S1 C10 C11 -9.1(4) . . . . ?
N1 S1 C10 C11 -124.6(4) . . . . ?
O3 S1 C10 C15 -57.9(4) . . . . ?
O2 S1 C10 C15 171.1(3) . . . . ?
N1 S1 C10 C15 55.6(4) . . . . ?
C15 C10 C11 C12 -0.6(7) . . . . ?
S1 C10 C11 C12 179.6(4) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C11 C12 C13 C16 -176.5(4) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C16 C13 C14 C15 176.9(4) . . . . ?
C13 C14 C15 C10 -0.1(7) . . . . ?
C11 C10 C15 C14 0.9(7) . . . . ?
S1 C10 C15 C14 -179.3(3) . . . . ?
C2 C3 N2 C17 -144.9(4) . . . . ?
C19 C3 N2 C17 35.7(6) . . . . ?
C2 C3 N2 C18 20.7(6) . . . . ?
C19 C3 N2 C18 -158.8(4) . . . . ?
N2 C3 C19 C24 -134.5(4) . . . . ?
C2 C3 C19 C24 46.0(6) . . . . ?
N2 C3 C19 C20 51.0(5) . . . . ?
C2 C3 C19 C20 -128.5(4) . . . . ?
C24 C19 C20 C21 -2.4(6) . . . . ?
C3 C19 C20 C21 172.3(4) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C24 -1.7(8) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C20 C19 C24 C23 2.2(6) . . . . ?
C3 C19 C24 C23 -172.5(4) . . . . ?
O4 C25 C26 C27 -162.4(4) . . . . ?
C28 C25 C26 C27 25.8(5) . . . . ?
O4 C25 C26 N3 20.9(5) . . . . ?
C28 C25 C26 N3 -150.9(3) . . . . ?
N3 C26 C27 N4 28.0(6) . . . . ?
C25 C26 C27 N4 -148.5(4) . . . . ?
N3 C26 C27 C43 -150.1(3) . . . . ?
C25 C26 C27 C43 33.4(6) . . . . ?
O4 C25 C28 C33 41.7(5) . . . . ?
C26 C25 C28 C33 -146.3(4) . . . . ?
O4 C25 C28 C29 -134.0(4) . . . . ?
C26 C25 C28 C29 38.1(5) . . . . ?
C33 C28 C29 C30 0.3(6) . . . . ?
C25 C28 C29 C30 176.0(4) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C32 C33 C28 1.5(7) . . . . ?
C29 C28 C33 C32 -1.8(6) . . . . ?
C25 C28 C33 C32 -177.6(4) . . . . ?
C27 C26 N3 S2 63.4(4) . . . . ?
C25 C26 N3 S2 -119.8(3) . . . . ?
C26 N3 S2 O5 -69.4(3) . . . . ?
C26 N3 S2 O6 161.5(3) . . . . ?
C26 N3 S2 C34 46.0(3) . . . . ?
O5 S2 C34 C35 170.9(3) . . . . ?
O6 S2 C34 C35 -60.2(4) . . . . ?
N3 S2 C34 C35 53.2(4) . . . . ?
O5 S2 C34 C39 -15.5(4) . . . . ?
O6 S2 C34 C39 113.4(4) . . . . ?
N3 S2 C34 C39 -133.2(3) . . . . ?
C39 C34 C35 C36 -1.9(6) . . . . ?
S2 C34 C35 C36 171.7(3) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
C35 C36 C37 C38 1.9(7) . . . . ?
C35 C36 C37 C40 -177.4(4) . . . . ?
C36 C37 C38 C39 -1.3(7) . . . . ?
C40 C37 C38 C39 178.0(4) . . . . ?
C35 C34 C39 C38 2.5(6) . . . . ?
S2 C34 C39 C38 -171.2(3) . . . . ?
C37 C38 C39 C34 -0.9(7) . . . . ?
C26 C27 N4 C42 23.8(6) . . . . ?
C43 C27 N4 C42 -158.1(4) . . . . ?
C26 C27 N4 C41 -142.7(4) . . . . ?
C43 C27 N4 C41 35.4(6) . . . . ?
N4 C27 C43 C44 46.8(5) . . . . ?
C26 C27 C43 C44 -135.0(4) . . . . ?
N4 C27 C43 C48 -136.9(4) . . . . ?
C26 C27 C43 C48 41.3(5) . . . . ?
C48 C43 C44 C45 -2.2(6) . . . . ?
C27 C43 C44 C45 174.1(4) . . . . ?
C43 C44 C45 C46 1.4(7) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C45 C46 C47 C48 -0.7(7) . . . . ?
C46 C47 C48 C43 -0.2(6) . . . . ?
C44 C43 C48 C47 1.6(6) . . . . ?
C27 C43 C48 C47 -174.7(4) . . . . ?
O7 C49 C50 C51 -152.3(4) . . . . ?
C52 C49 C50 C51 34.2(6) . . . . ?
O7 C49 C50 N5 27.9(5) . . . . ?
C52 C49 C50 N5 -145.6(3) . . . . ?
N5 C50 C51 N6 26.9(6) . . . . ?
C49 C50 C51 N6 -152.9(4) . . . . ?
N5 C50 C51 C67 -153.2(3) . . . . ?
C49 C50 C51 C67 27.0(6) . . . . ?
O7 C49 C52 C53 -138.7(4) . . . . ?
C50 C49 C52 C53 35.1(5) . . . . ?
O7 C49 C52 C57 35.9(5) . . . . ?
C50 C49 C52 C57 -150.3(4) . . . . ?
C57 C52 C53 C54 1.6(6) . . . . ?
C49 C52 C53 C54 176.1(4) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C53 C54 C55 C56 -1.2(7) . . . . ?
C54 C55 C56 C57 -0.7(7) . . . . ?
C55 C56 C57 C52 3.0(6) . . . . ?
C53 C52 C57 C56 -3.5(6) . . . . ?
C49 C52 C57 C56 -178.1(4) . . . . ?
C51 C50 N5 S3 64.5(5) . . . . ?
C49 C50 N5 S3 -115.7(3) . . . . ?
C50 N5 S3 O8 -79.8(3) . . . . ?
C50 N5 S3 O9 152.2(3) . . . . ?
C50 N5 S3 C58 34.3(4) . . . . ?
O8 S3 C58 C59 6.6(4) . . . . ?
O9 S3 C58 C59 136.2(3) . . . . ?
N5 S3 C58 C59 -110.5(4) . . . . ?
O8 S3 C58 C63 -175.4(3) . . . . ?
O9 S3 C58 C63 -45.8(4) . . . . ?
N5 S3 C58 C63 67.5(4) . . . . ?
C63 C58 C59 C60 -2.2(6) . . . . ?
S3 C58 C59 C60 175.7(3) . . . . ?
C58 C59 C60 C61 -0.1(7) . . . . ?
C59 C60 C61 C62 3.2(7) . . . . ?
C59 C60 C61 C64 -174.5(4) . . . . ?
C60 C61 C62 C63 -4.0(6) . . . . ?
C64 C61 C62 C63 173.7(4) . . . . ?
C59 C58 C63 C62 1.4(6) . . . . ?
S3 C58 C63 C62 -176.6(3) . . . . ?
C61 C62 C63 C58 1.9(6) . . . . ?
C50 C51 N6 C65 -139.2(4) . . . . ?
C67 C51 N6 C65 40.9(6) . . . . ?
C50 C51 N6 C66 24.4(6) . . . . ?
C67 C51 N6 C66 -155.5(4) . . . . ?
N6 C51 C67 C72 -137.4(4) . . . . ?
C50 C51 C67 C72 42.7(5) . . . . ?
N6 C51 C67 C68 45.3(5) . . . . ?
C50 C51 C67 C68 -134.7(4) . . . . ?
C72 C67 C68 C69 -2.5(6) . . . . ?
C51 C67 C68 C69 174.9(4) . . . . ?
C67 C68 C69 C70 1.2(7) . . . . ?
C68 C69 C70 C71 0.5(7) . . . . ?
C69 C70 C71 C72 -0.9(7) . . . . ?
C68 C67 C72 C71 2.1(6) . . . . ?
C51 C67 C72 C71 -175.3(4) . . . . ?
C70 C71 C72 C67 -0.4(6) . . . . ?
O10 C73 C74 C75 -163.2(4) . . . . ?
C76 C73 C74 C75 25.3(6) . . . . ?
O10 C73 C74 N7 13.0(5) . . . . ?
C76 C73 C74 N7 -158.5(3) . . . . ?
N7 C74 C75 N8 27.1(6) . . . . ?
C73 C74 C75 N8 -156.9(4) . . . . ?
N7 C74 C75 C91 -149.8(4) . . . . ?
C73 C74 C75 C91 26.2(6) . . . . ?
O10 C73 C76 C77 -132.9(4) . . . . ?
C74 C73 C76 C77 38.9(6) . . . . ?
O10 C73 C76 C81 41.6(5) . . . . ?
C74 C73 C76 C81 -146.6(4) . . . . ?
C81 C76 C77 C78 0.5(6) . . . . ?
C73 C76 C77 C78 175.0(4) . . . . ?
C76 C77 C78 C79 0.7(6) . . . . ?
C77 C78 C79 C80 -1.1(7) . . . . ?
C78 C79 C80 C81 0.1(7) . . . . ?
C79 C80 C81 C76 1.2(7) . . . . ?
C77 C76 C81 C80 -1.5(6) . . . . ?
C73 C76 C81 C80 -176.3(4) . . . . ?
C75 C74 N7 S4 74.8(4) . . . . ?
C73 C74 N7 S4 -101.5(4) . . . . ?
C74 N7 S4 O11 -43.9(3) . . . . ?
C74 N7 S4 O12 -172.2(3) . . . . ?
C74 N7 S4 C82 73.0(3) . . . . ?
O11 S4 C82 C87 -173.4(3) . . . . ?
O12 S4 C82 C87 -43.2(4) . . . . ?
N7 S4 C82 C87 70.2(4) . . . . ?
O11 S4 C82 C83 7.6(4) . . . . ?
O12 S4 C82 C83 137.9(4) . . . . ?
N7 S4 C82 C83 -108.7(4) . . . . ?
C87 C82 C83 C84 0.0(7) . . . . ?
S4 C82 C83 C84 178.9(3) . . . . ?
C82 C83 C84 C85 -0.4(7) . . . . ?
C83 C84 C85 C86 0.9(7) . . . . ?
C83 C84 C85 C88 180.0(4) . . . . ?
C84 C85 C86 C87 -1.1(7) . . . . ?
C88 C85 C86 C87 179.8(4) . . . . ?
C83 C82 C87 C86 -0.2(7) . . . . ?
S4 C82 C87 C86 -179.1(3) . . . . ?
C85 C86 C87 C82 0.8(7) . . . . ?
C74 C75 N8 C89 -150.5(4) . . . . ?
C91 C75 N8 C89 26.4(6) . . . . ?
C74 C75 N8 C90 15.8(6) . . . . ?
C91 C75 N8 C90 -167.3(4) . . . . ?
N8 C75 C91 C96 -122.0(4) . . . . ?
C74 C75 C91 C96 55.1(5) . . . . ?
N8 C75 C91 C92 59.1(5) . . . . ?
C74 C75 C91 C92 -123.7(4) . . . . ?
C96 C91 C92 C93 -3.1(6) . . . . ?
C75 C91 C92 C93 175.7(4) . . . . ?
C91 C92 C93 C94 3.4(7) . . . . ?
C92 C93 C94 C95 -0.8(7) . . . . ?
C93 C94 C95 C96 -1.9(7) . . . . ?
C92 C91 C96 C95 0.4(6) . . . . ?
C75 C91 C96 C95 -178.5(4) . . . . ?
C94 C95 C96 C91 2.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 992959'
