# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
#######################################################################
# 
#  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_a15132

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H41 N3 S'
_chemical_formula_sum            'C54 H41 N3 S'
_chemical_formula_weight         763.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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   'P 21/n'

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                   11.1143(15)
_cell_length_b                   27.608(4)
_cell_length_c                   14.148(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.189(11)
_cell_angle_gamma                90.00
_cell_volume                     4100.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            purple(dark)
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_T_max  0.9892
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28357
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.1966
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7105
_reflns_number_gt                2923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7105
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2380
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.2911
_refine_ls_wR_factor_gt          0.2265
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.4664(6) 0.0244(2) 0.1867(5) 0.0422(17) Uani 1 1 d . . .
C2 C 0.4130(6) 0.0300(2) 0.0809(5) 0.0484(18) Uani 1 1 d . . .
H2 H 0.4171 0.0056 0.0347 0.058 Uiso 1 1 calc R . .
C3 C 0.3571(6) 0.0726(2) 0.0531(5) 0.0514(18) Uani 1 1 d . . .
H3 H 0.3196 0.0818 -0.0150 0.062 Uiso 1 1 calc R . .
C4 C 0.3585(6) 0.1034(2) 0.1350(5) 0.0413(16) Uani 1 1 d . . .
C5 C 0.2960(6) 0.1472(2) 0.1331(5) 0.0430(17) Uani 1 1 d . . .
C6 C 0.2154(6) 0.1674(2) 0.0356(5) 0.0391(16) Uani 1 1 d . . .
C7 C 0.1258(6) 0.1385(2) -0.0337(5) 0.0495(18) Uani 1 1 d . . .
H7 H 0.1126 0.1062 -0.0163 0.059 Uiso 1 1 calc R . .
C8 C 0.0557(6) 0.1561(2) -0.1276(5) 0.0515(18) Uani 1 1 d . . .
H8 H -0.0036 0.1353 -0.1735 0.062 Uiso 1 1 calc R . .
C9 C 0.0703(6) 0.2033(2) -0.1562(5) 0.0458(17) Uani 1 1 d . . .
C10 C -0.0023(7) 0.2211(2) -0.2594(5) 0.069(2) Uani 1 1 d . . .
H10A H 0.0194 0.2551 -0.2658 0.103 Uiso 1 1 calc R . .
H10B H -0.0939 0.2183 -0.2709 0.103 Uiso 1 1 calc R . .
H10C H 0.0202 0.2015 -0.3089 0.103 Uiso 1 1 calc R . .
C11 C 0.1561(6) 0.2328(2) -0.0859(5) 0.0451(17) Uani 1 1 d . . .
H11 H 0.1659 0.2656 -0.1023 0.054 Uiso 1 1 calc R . .
C12 C 0.2272(6) 0.2155(2) 0.0071(5) 0.0456(17) Uani 1 1 d . . .
H12 H 0.2855 0.2365 0.0530 0.055 Uiso 1 1 calc R . .
C13 C 0.3080(6) 0.1726(2) 0.2259(5) 0.0491(18) Uani 1 1 d . . .
C14 C 0.2285(7) 0.2122(2) 0.2349(5) 0.059(2) Uani 1 1 d . . .
H14 H 0.1620 0.2267 0.1820 0.071 Uiso 1 1 calc R . .
C15 C 0.2654(7) 0.2251(3) 0.3318(5) 0.063(2) Uani 1 1 d . . .
H15 H 0.2303 0.2505 0.3599 0.076 Uiso 1 1 calc R . .
C16 C 0.3681(6) 0.1932(2) 0.3855(5) 0.0481(18) Uani 1 1 d . . .
C17 C 0.4296(6) 0.1936(2) 0.4879(5) 0.0403(16) Uani 1 1 d . . .
C18 C 0.3888(6) 0.2314(2) 0.5499(5) 0.0394(16) Uani 1 1 d . . .
C19 C 0.4131(6) 0.2802(2) 0.5427(5) 0.0420(17) Uani 1 1 d . . .
H19 H 0.4580 0.2905 0.4995 0.050 Uiso 1 1 calc R . .
C20 C 0.3729(6) 0.3143(2) 0.5974(5) 0.0520(19) Uani 1 1 d . . .
H20 H 0.3913 0.3476 0.5916 0.062 Uiso 1 1 calc R . .
C21 C 0.3060(7) 0.3009(3) 0.6608(5) 0.0531(19) Uani 1 1 d . . .
C22 C 0.2518(7) 0.3393(3) 0.7134(5) 0.080(3) Uani 1 1 d . . .
H22A H 0.2763 0.3715 0.6974 0.120 Uiso 1 1 calc R . .
H22B H 0.2856 0.3342 0.7860 0.120 Uiso 1 1 calc R . .
H22C H 0.1587 0.3367 0.6907 0.120 Uiso 1 1 calc R . .
C23 C 0.2852(7) 0.2523(3) 0.6688(5) 0.059(2) Uani 1 1 d . . .
H23 H 0.2412 0.2421 0.7126 0.071 Uiso 1 1 calc R . .
C24 C 0.3259(6) 0.2176(2) 0.6154(5) 0.0525(19) Uani 1 1 d . . .
H24 H 0.3107 0.1842 0.6238 0.063 Uiso 1 1 calc R . .
C25 C 0.5315(6) 0.1619(2) 0.5441(5) 0.0400(16) Uani 1 1 d . . .
C26 C 0.5942(6) 0.16187(19) 0.6459(5) 0.0420(17) Uani 1 1 d . . .
H26 H 0.5772 0.1828 0.6933 0.050 Uiso 1 1 calc R . .
C27 C 0.6881(6) 0.1254(2) 0.6671(5) 0.0462(17) Uani 1 1 d . . .
H27 H 0.7455 0.1173 0.7314 0.055 Uiso 1 1 calc R . .
C28 C 0.6814(6) 0.1036(2) 0.5776(5) 0.0434(17) Uani 1 1 d . . .
C29 C 0.7717(6) 0.0658(2) 0.5598(5) 0.0406(17) Uani 1 1 d . . .
C30 C 0.8551(7) 0.0440(2) 0.6619(5) 0.0442(17) Uani 1 1 d . A .
C31 C 0.7982(7) 0.0200(2) 0.7225(5) 0.0506(18) Uani 1 1 d . . .
H31 H 0.7079 0.0196 0.7036 0.061 Uiso 1 1 calc R . .
C32 C 0.8698(7) -0.0035(2) 0.8101(5) 0.0551(19) Uani 1 1 d . A .
H32 H 0.8287 -0.0197 0.8503 0.066 Uiso 1 1 calc R . .
C33 C 1.0030(7) -0.0029(2) 0.8383(5) 0.062(2) Uani 1 1 d . . .
C34 C 1.0871(12) -0.0322(4) 0.9229(9) 0.072(3) Uani 0.60 1 d P A 1
H34A H 1.0354 -0.0481 0.9583 0.108 Uiso 0.60 1 calc PR A 1
H34B H 1.1499 -0.0110 0.9693 0.108 Uiso 0.60 1 calc PR A 1
H34C H 1.1312 -0.0569 0.8968 0.108 Uiso 0.60 1 calc PR A 1
H40 H 1.0948 0.1410 0.3948 0.086 Uiso 0.60 1 d PR A 1
C34' C 1.1109(18) 0.1430(7) 0.3753(14) 0.072(3) Uani 0.40 1 d P B 2
H34D H 1.1395 0.1149 0.3460 0.108 Uiso 0.40 1 calc PR B 2
H34E H 1.1850 0.1597 0.4210 0.108 Uiso 0.40 1 calc PR B 2
H34F H 1.0638 0.1652 0.3219 0.108 Uiso 0.40 1 calc PR B 2
H33' H 1.0585 -0.0214 0.8984 0.086 Uiso 0.40 1 d PR B 2
C35 C 1.0594(7) 0.0220(2) 0.7799(6) 0.062(2) Uani 1 1 d . A .
H35 H 1.1497 0.0234 0.7995 0.075 Uiso 1 1 calc R . .
C36 C 0.9870(6) 0.0450(2) 0.6936(5) 0.0515(19) Uani 1 1 d . . .
H36 H 1.0286 0.0619 0.6546 0.062 Uiso 1 1 calc R A .
C37 C 0.8592(6) 0.0891(2) 0.5064(5) 0.0384(16) Uani 1 1 d . B .
C38 C 0.8902(7) 0.1380(2) 0.5164(5) 0.0524(19) Uani 1 1 d . . .
H38 H 0.8508 0.1587 0.5513 0.063 Uiso 1 1 calc R . .
C39 C 0.9781(8) 0.1569(2) 0.4762(6) 0.067(2) Uani 1 1 d . B .
H39 H 0.9987 0.1904 0.4840 0.081 Uiso 1 1 calc R . .
C40 C 1.0351(8) 0.1281(3) 0.4258(6) 0.074(2) Uani 1 1 d . . .
C41 C 1.0065(7) 0.0791(3) 0.4138(6) 0.065(2) Uani 1 1 d . B .
H41 H 1.0471 0.0587 0.3794 0.078 Uiso 1 1 calc R . .
C42 C 0.9183(7) 0.0610(2) 0.4528(5) 0.056(2) Uani 1 1 d . . .
H42 H 0.8963 0.0277 0.4428 0.067 Uiso 1 1 calc R B .
C43 C 0.6965(6) 0.0239(2) 0.4953(5) 0.0463(18) Uani 1 1 d . . .
C44 C 0.6762(6) -0.0243(2) 0.5140(5) 0.0449(17) Uani 1 1 d . . .
H44 H 0.7025 -0.0395 0.5777 0.054 Uiso 1 1 calc R . .
C45 C 0.6108(6) -0.0464(2) 0.4231(5) 0.0480(18) Uani 1 1 d . . .
H45 H 0.5845 -0.0793 0.4145 0.058 Uiso 1 1 calc R . .
C46 C 0.5905(6) -0.0125(2) 0.3475(5) 0.0464(17) Uani 1 1 d . . .
C47 C 0.5250(6) -0.0148(2) 0.2410(5) 0.0454(17) Uani 1 1 d . . .
C48 C 0.5188(6) -0.0638(2) 0.1929(5) 0.0427(16) Uani 1 1 d . . .
C49 C 0.6266(6) -0.0941(2) 0.2146(5) 0.0426(17) Uani 1 1 d . . .
H49 H 0.7055 -0.0832 0.2600 0.051 Uiso 1 1 calc R . .
C50 C 0.6198(6) -0.1392(2) 0.1711(5) 0.0409(17) Uani 1 1 d . . .
H50 H 0.6952 -0.1580 0.1840 0.049 Uiso 1 1 calc R . .
C51 C 0.5047(6) -0.1576(2) 0.1087(5) 0.0444(17) Uani 1 1 d . . .
C52 C 0.4940(7) -0.2073(2) 0.0647(6) 0.069(2) Uani 1 1 d . . .
H52A H 0.4054 -0.2134 0.0236 0.104 Uiso 1 1 calc R . .
H52B H 0.5207 -0.2312 0.1186 0.104 Uiso 1 1 calc R . .
H52C H 0.5488 -0.2097 0.0229 0.104 Uiso 1 1 calc R . .
C53 C 0.3987(7) -0.1275(2) 0.0884(5) 0.0534(19) Uani 1 1 d . . .
H53 H 0.3192 -0.1387 0.0443 0.064 Uiso 1 1 calc R . .
C54 C 0.4052(6) -0.0824(2) 0.1299(5) 0.0479(18) Uani 1 1 d . . .
H54 H 0.3300 -0.0635 0.1152 0.058 Uiso 1 1 calc R . .
N1 N 0.3993(5) 0.15556(18) 0.3204(4) 0.0479(11) Uani 1 1 d . . .
N2 N 0.5844(5) 0.12538(15) 0.5002(4) 0.0422(14) Uani 1 1 d . . .
N3 N 0.6434(5) 0.03133(18) 0.3928(4) 0.0479(11) Uani 1 1 d . . .
S1 S 0.44438(19) 0.07674(6) 0.24749(16) 0.0669(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(4) 0.033(4) 0.044(5) -0.005(3) 0.001(4) 0.007(3)
C2 0.054(5) 0.039(4) 0.050(5) 0.001(3) 0.013(4) 0.013(3)
C3 0.049(4) 0.049(4) 0.044(5) 0.005(4) 0.000(4) 0.004(4)
C4 0.043(4) 0.037(4) 0.036(4) 0.009(3) 0.002(3) -0.003(3)
C5 0.043(4) 0.036(4) 0.039(4) 0.005(3) -0.001(4) 0.006(3)
C6 0.033(4) 0.038(4) 0.036(4) -0.015(3) -0.002(3) 0.001(3)
C7 0.050(5) 0.042(4) 0.050(5) 0.004(4) 0.008(4) 0.011(4)
C8 0.040(4) 0.056(5) 0.048(5) -0.020(4) 0.000(4) -0.002(4)
C9 0.042(4) 0.057(4) 0.030(4) 0.003(4) -0.001(4) 0.009(4)
C10 0.063(5) 0.080(5) 0.046(5) 0.001(4) -0.005(4) 0.010(4)
C11 0.049(4) 0.041(4) 0.036(5) 0.007(3) 0.001(4) 0.010(3)
C12 0.042(4) 0.036(4) 0.054(5) -0.005(3) 0.009(4) 0.000(3)
C13 0.053(5) 0.040(4) 0.051(5) -0.004(3) 0.014(4) 0.012(3)
C14 0.060(5) 0.062(5) 0.039(5) -0.003(4) -0.007(4) 0.014(4)
C15 0.062(5) 0.072(5) 0.043(5) -0.008(4) -0.001(4) 0.022(4)
C16 0.043(4) 0.040(4) 0.046(5) 0.007(3) -0.007(4) 0.005(3)
C17 0.036(4) 0.037(4) 0.045(5) 0.003(3) 0.009(4) 0.004(3)
C18 0.033(4) 0.044(4) 0.033(4) -0.003(3) -0.001(3) 0.006(3)
C19 0.040(4) 0.032(4) 0.050(5) 0.001(3) 0.009(4) 0.005(3)
C20 0.051(5) 0.033(4) 0.058(5) -0.003(4) -0.001(4) 0.009(3)
C21 0.048(5) 0.063(5) 0.039(5) 0.000(4) 0.000(4) 0.016(4)
C22 0.093(6) 0.082(6) 0.060(6) -0.020(5) 0.019(5) 0.025(5)
C23 0.066(5) 0.073(5) 0.040(5) 0.009(4) 0.020(4) 0.021(4)
C24 0.059(5) 0.038(4) 0.058(5) 0.007(4) 0.014(4) 0.006(3)
C25 0.035(4) 0.033(4) 0.039(5) 0.001(3) -0.004(3) 0.000(3)
C26 0.046(4) 0.026(3) 0.047(5) -0.005(3) 0.005(4) 0.004(3)
C27 0.041(4) 0.034(4) 0.047(5) 0.002(3) -0.008(4) 0.005(3)
C28 0.039(4) 0.035(4) 0.044(5) -0.013(3) -0.002(4) -0.004(3)
C29 0.037(4) 0.029(3) 0.037(4) -0.009(3) -0.013(3) 0.015(3)
C30 0.046(5) 0.027(3) 0.043(5) -0.007(3) -0.008(4) 0.005(3)
C31 0.043(4) 0.042(4) 0.052(5) -0.011(4) -0.005(4) 0.005(3)
C32 0.053(5) 0.057(4) 0.040(5) 0.007(4) -0.006(4) 0.006(4)
C33 0.056(5) 0.046(4) 0.048(5) 0.007(4) -0.033(4) 0.007(4)
C34 0.064(7) 0.080(8) 0.064(8) 0.012(6) 0.010(6) -0.001(6)
C34' 0.064(7) 0.080(8) 0.064(8) 0.012(6) 0.010(6) -0.001(6)
C35 0.047(5) 0.042(4) 0.078(6) 0.008(4) -0.006(5) -0.010(4)
C36 0.043(5) 0.041(4) 0.047(5) 0.003(3) -0.017(4) 0.006(3)
C37 0.031(4) 0.035(4) 0.036(4) -0.003(3) -0.007(3) 0.005(3)
C38 0.063(5) 0.032(4) 0.052(5) -0.008(3) 0.004(4) 0.006(4)
C39 0.081(6) 0.038(4) 0.079(6) 0.001(4) 0.021(5) -0.011(4)
C40 0.071(6) 0.080(6) 0.071(6) 0.010(5) 0.025(5) 0.015(5)
C41 0.053(5) 0.066(5) 0.064(6) -0.005(4) 0.006(5) 0.019(4)
C42 0.040(4) 0.049(4) 0.062(5) -0.014(4) -0.004(4) 0.008(4)
C43 0.047(4) 0.031(4) 0.050(5) -0.014(3) 0.000(4) 0.000(3)
C44 0.042(4) 0.034(4) 0.047(5) 0.001(3) -0.002(4) 0.002(3)
C45 0.046(4) 0.028(4) 0.060(5) -0.005(4) 0.004(4) 0.000(3)
C46 0.039(4) 0.036(4) 0.047(5) -0.009(3) -0.010(4) -0.006(3)
C47 0.042(4) 0.032(4) 0.052(5) -0.008(3) 0.002(4) -0.003(3)
C48 0.045(4) 0.032(3) 0.041(4) 0.001(3) 0.000(4) 0.005(3)
C49 0.040(4) 0.041(4) 0.038(4) -0.001(3) 0.000(3) -0.006(3)
C50 0.048(4) 0.032(4) 0.044(4) 0.008(3) 0.016(4) 0.011(3)
C51 0.043(4) 0.035(4) 0.051(5) -0.011(3) 0.009(4) 0.000(3)
C52 0.064(5) 0.047(4) 0.092(6) -0.022(4) 0.019(5) -0.006(4)
C53 0.052(5) 0.044(4) 0.049(5) -0.019(3) -0.004(4) -0.012(4)
C54 0.042(4) 0.039(4) 0.048(5) -0.005(3) -0.005(4) 0.011(3)
N1 0.042(2) 0.065(3) 0.024(2) -0.024(2) -0.006(2) -0.010(2)
N2 0.032(3) 0.022(3) 0.064(4) 0.001(3) 0.004(3) 0.011(2)
N3 0.042(2) 0.065(3) 0.024(2) -0.024(2) -0.006(2) -0.010(2)
S1 0.0715(15) 0.0463(11) 0.0728(15) 0.0016(10) 0.0101(12) 0.0113(10)

_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 C47 1.362(8) . ?
C1 C2 1.425(8) . ?
C1 S1 1.740(6) . ?
C2 C3 1.328(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(8) . ?
C4 S1 1.728(6) . ?
C5 C13 1.456(8) . ?
C5 C6 1.485(8) . ?
C6 C7 1.396(8) . ?
C6 C12 1.405(8) . ?
C7 C8 1.388(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C11 1.393(8) . ?
C9 C10 1.500(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.438(8) . ?
C13 N1 1.465(8) . ?
C14 C15 1.344(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.443(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 N1 1.503(7) . ?
C17 C25 1.446(8) . ?
C17 C18 1.524(8) . ?
C18 C24 1.385(8) . ?
C18 C19 1.386(7) . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(9) . ?
C20 H20 0.9500 . ?
C21 C23 1.372(9) . ?
C21 C22 1.529(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.378(8) . ?
C25 N2 1.409(7) . ?
C26 C27 1.409(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9500 . ?
C28 N2 1.396(7) . ?
C28 C29 1.524(8) . ?
C29 C43 1.538(8) . ?
C29 C37 1.554(8) . ?
C29 C30 1.558(8) . ?
C30 C36 1.385(9) . ?
C30 C31 1.389(8) . ?
C31 C32 1.393(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(9) . ?
C32 H32 0.9500 . ?
C33 C35 1.375(9) . ?
C33 C34 1.492(12) . ?
C33 H33' 1.0096 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H33' 0.4877 . ?
C34' C40 1.335(17) . ?
C34' H40 0.3793 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.391(8) . ?
C37 C42 1.390(8) . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.356(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(10) . ?
C40 H40 0.9742 . ?
C41 C42 1.369(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.389(7) . ?
C43 N3 1.389(7) . ?
C44 C45 1.392(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(8) . ?
C45 H45 0.9500 . ?
C46 N3 1.406(7) . ?
C46 C47 1.443(8) . ?
C47 C48 1.506(8) . ?
C48 C54 1.383(8) . ?
C48 C49 1.409(8) . ?
C49 C50 1.380(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(8) . ?
C50 H50 0.9500 . ?
C51 C53 1.392(8) . ?
C51 C52 1.494(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.368(8) . ?
C53 H53 0.9500 . ?
C54 H54 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
C47 C1 C2 129.5(6) . . ?
C47 C1 S1 119.9(5) . . ?
C2 C1 S1 110.6(4) . . ?
C3 C2 C1 113.6(6) . . ?
C3 C2 H2 123.2 . . ?
C1 C2 H2 123.2 . . ?
C2 C3 C4 114.0(6) . . ?
C2 C3 H3 123.0 . . ?
C4 C3 H3 123.0 . . ?
C5 C4 C3 128.9(6) . . ?
C5 C4 S1 120.6(5) . . ?
C3 C4 S1 110.3(4) . . ?
C4 C5 C13 120.3(6) . . ?
C4 C5 C6 119.4(5) . . ?
C13 C5 C6 120.3(5) . . ?
C7 C6 C12 116.8(6) . . ?
C7 C6 C5 120.7(6) . . ?
C12 C6 C5 122.5(6) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C11 117.3(6) . . ?
C8 C9 C10 120.9(6) . . ?
C11 C9 C10 121.8(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C9 C11 H11 119.3 . . ?
C11 C12 C6 121.6(6) . . ?
C11 C12 H12 119.2 . . ?
C6 C12 H12 119.2 . . ?
C14 C13 C5 124.7(6) . . ?
C14 C13 N1 115.1(6) . . ?
C5 C13 N1 119.9(5) . . ?
C15 C14 C13 107.5(6) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
C14 C15 C16 107.4(6) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 H15 126.3 . . ?
C17 C16 C15 125.4(6) . . ?
C17 C16 N1 120.8(5) . . ?
C15 C16 N1 113.7(6) . . ?
C16 C17 C25 126.8(6) . . ?
C16 C17 C18 118.0(5) . . ?
C25 C17 C18 115.2(6) . . ?
C24 C18 C19 118.0(6) . . ?
C24 C18 C17 120.5(5) . . ?
C19 C18 C17 121.4(6) . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C23 C21 C20 117.1(6) . . ?
C23 C21 C22 122.2(7) . . ?
C20 C21 C22 120.6(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 122.5(7) . . ?
C21 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C18 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C18 C24 H24 120.0 . . ?
C26 C25 N2 108.7(5) . . ?
C26 C25 C17 127.6(6) . . ?
N2 C25 C17 123.7(6) . . ?
C25 C26 C27 107.9(5) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
C28 C27 C26 107.7(6) . . ?
C28 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?
C27 C28 N2 109.0(5) . . ?
C27 C28 C29 127.6(6) . . ?
N2 C28 C29 123.1(5) . . ?
C28 C29 C43 110.7(5) . . ?
C28 C29 C37 110.4(5) . . ?
C43 C29 C37 109.1(5) . . ?
C28 C29 C30 109.5(5) . . ?
C43 C29 C30 107.6(5) . . ?
C37 C29 C30 109.5(5) . . ?
C36 C30 C31 117.2(6) . . ?
C36 C30 C29 122.5(6) . . ?
C31 C30 C29 120.2(6) . . ?
C30 C31 C32 121.9(6) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C35 C33 C32 118.8(6) . . ?
C35 C33 C34 117.7(8) . . ?
C32 C33 C34 123.2(8) . . ?
C35 C33 H33' 119.0 . . ?
C32 C33 H33' 122.1 . . ?
C34 C33 H33' 3.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H33' 7.0 . . ?
H34A C34 H33' 106.4 . . ?
H34B C34 H33' 105.3 . . ?
H34C C34 H33' 116.5 . . ?
C40 C34' H40 15.1 . . ?
C40 C34' H34D 109.5 . . ?
H40 C34' H34D 119.4 . . ?
C40 C34' H34E 109.5 . . ?
H40 C34' H34E 94.8 . . ?
H34D C34' H34E 109.5 . . ?
C40 C34' H34F 109.5 . . ?
H40 C34' H34F 113.0 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36 C35 C33 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C33 C35 H35 119.5 . . ?
C35 C36 C30 121.8(7) . . ?
C35 C36 H36 119.1 . . ?
C30 C36 H36 119.1 . . ?
C38 C37 C42 116.9(6) . . ?
C38 C37 C29 121.7(6) . . ?
C42 C37 C29 121.2(6) . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.7(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C34' C40 C39 126.0(11) . . ?
C34' C40 C41 113.1(11) . . ?
C39 C40 C41 120.5(8) . . ?
C34' C40 H40 5.8 . . ?
C39 C40 H40 121.8 . . ?
C41 C40 H40 117.6 . . ?
C42 C41 C40 118.3(7) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C41 C42 C37 123.0(7) . . ?
C41 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C44 C43 N3 107.5(5) . . ?
C44 C43 C29 134.2(6) . . ?
N3 C43 C29 118.0(5) . . ?
C43 C44 C45 108.1(6) . . ?
C43 C44 H44 125.9 . . ?
C45 C44 H44 125.9 . . ?
C46 C45 C44 108.8(5) . . ?
C46 C45 H45 125.6 . . ?
C44 C45 H45 125.6 . . ?
C45 C46 N3 106.9(6) . . ?
C45 C46 C47 132.7(6) . . ?
N3 C46 C47 120.4(6) . . ?
C1 C47 C46 122.6(6) . . ?
C1 C47 C48 121.0(6) . . ?
C46 C47 C48 116.3(6) . . ?
C54 C48 C49 116.8(5) . . ?
C54 C48 C47 121.5(6) . . ?
C49 C48 C47 121.6(6) . . ?
C50 C49 C48 121.3(6) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C53 116.9(5) . . ?
C50 C51 C52 122.1(6) . . ?
C53 C51 C52 121.0(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C51 122.1(6) . . ?
C54 C53 H53 118.9 . . ?
C51 C53 H53 118.9 . . ?
C53 C54 C48 121.6(6) . . ?
C53 C54 H54 119.2 . . ?
C48 C54 H54 119.2 . . ?
C13 N1 C16 96.1(5) . . ?
C28 N2 C25 106.8(5) . . ?
C43 N3 C46 108.7(5) . . ?
C4 S1 C1 91.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 939918'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ch15133

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H41 N3 O2 S'
_chemical_formula_sum            'C54 H41 N3 O2 S'
_chemical_formula_weight         795.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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 21/c'

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                   10.921(3)
_cell_length_b                   17.486(5)
_cell_length_c                   22.220(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.828(13)
_cell_angle_gamma                90.00
_cell_volume                     4137(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            purple(dark)
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9525
_exptl_absorpt_correction_T_max  0.9900
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23987
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_sigmaI/netI    0.1743
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7239
_reflns_number_gt                2979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7239
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2264
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.3327
_refine_ls_wR_factor_gt          0.2424
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.4605(6) 0.8006(3) 0.9247(3) 0.0488(18) Uani 1 1 d . . .
C2 C 0.5006(7) 0.8490(4) 0.9753(3) 0.0556(19) Uani 1 1 d . . .
H2 H 0.4793 0.9017 0.9741 0.067 Uiso 1 1 calc R . .
C3 C 0.5730(6) 0.8151(4) 1.0272(3) 0.0550(19) Uani 1 1 d . . .
H3 H 0.6065 0.8420 1.0644 0.066 Uiso 1 1 calc R . .
C4 C 0.5930(6) 0.7333(4) 1.0192(3) 0.0491(18) Uani 1 1 d . . .
C5 C 0.6518(6) 0.6814(4) 1.0620(3) 0.0490(17) Uani 1 1 d . . .
C6 C 0.6919(7) 0.6969(3) 1.1284(3) 0.0460(17) Uani 1 1 d . . .
C7 C 0.6174(7) 0.7351(3) 1.1613(3) 0.0515(18) Uani 1 1 d . . .
H7 H 0.5384 0.7545 1.1401 0.062 Uiso 1 1 calc R . .
C8 C 0.6542(7) 0.7458(4) 1.2234(4) 0.0564(19) Uani 1 1 d . . .
H8 H 0.6013 0.7720 1.2452 0.068 Uiso 1 1 calc R . .
C9 C 0.7702(8) 0.7177(4) 1.2548(3) 0.058(2) Uani 1 1 d . . .
C10 C 0.7379(9) 0.7508(5) 1.3537(4) 0.090(3) Uani 1 1 d . . .
H10A H 0.7812 0.7509 1.3973 0.134 Uiso 1 1 calc R . .
H10B H 0.6626 0.7187 1.3481 0.134 Uiso 1 1 calc R . .
H10C H 0.7137 0.8031 1.3404 0.134 Uiso 1 1 calc R . .
C11 C 0.8488(7) 0.6802(4) 1.2237(3) 0.059(2) Uani 1 1 d . . .
H11 H 0.9286 0.6617 1.2449 0.070 Uiso 1 1 calc R . .
C12 C 0.8078(7) 0.6706(4) 1.1620(3) 0.0562(19) Uani 1 1 d . . .
H12 H 0.8611 0.6446 1.1403 0.067 Uiso 1 1 calc R . .
C13 C 0.6699(6) 0.6046(4) 1.0411(3) 0.0473(17) Uani 1 1 d . . .
C14 C 0.6739(6) 0.5349(4) 1.0726(3) 0.0497(18) Uani 1 1 d . . .
H14 H 0.6680 0.5281 1.1143 0.060 Uiso 1 1 calc R . .
C15 C 0.6880(6) 0.4772(4) 1.0310(3) 0.0493(17) Uani 1 1 d . . .
H15 H 0.6901 0.4239 1.0394 0.059 Uiso 1 1 calc R . .
C16 C 0.6984(6) 0.5098(3) 0.9765(3) 0.0441(17) Uani 1 1 d . . .
C17 C 0.7231(6) 0.4791(3) 0.9148(3) 0.0426(16) Uani 1 1 d . . .
C18 C 0.8214(6) 0.5300(3) 0.8944(3) 0.0430(16) Uani 1 1 d . A .
C19 C 0.9186(6) 0.5637(4) 0.9365(3) 0.0484(17) Uani 1 1 d . . .
H19 H 0.9229 0.5567 0.9793 0.058 Uiso 1 1 calc R . .
C20 C 1.0100(7) 0.6073(4) 0.9184(3) 0.0560(19) Uani 1 1 d . A .
H20 H 1.0759 0.6289 0.9489 0.067 Uiso 1 1 calc R . .
C21 C 1.0071(7) 0.6196(4) 0.8580(4) 0.067(2) Uani 1 1 d . . .
C22 C 1.1025(11) 0.6677(7) 0.8401(5) 0.084(4) Uani 0.67 1 d P A 1
H22A H 1.0873 0.6701 0.7950 0.126 Uiso 0.67 1 calc PR A 1
H22B H 1.1859 0.6460 0.8567 0.126 Uiso 0.67 1 calc PR A 1
H22C H 1.0983 0.7194 0.8567 0.126 Uiso 0.67 1 calc PR A 1
H28' H 0.8945 0.1973 0.9641 0.101 Uiso 0.67 1 d PR A 1
C22' C 0.930(2) 0.1806(12) 0.9880(13) 0.094(9) Uani 0.33 1 d P B 2
H22D H 1.0127 0.1761 0.9782 0.141 Uiso 0.33 1 calc PR B 2
H22E H 0.8820 0.1335 0.9758 0.141 Uiso 0.33 1 calc PR B 2
H22F H 0.9397 0.1886 1.0325 0.141 Uiso 0.33 1 calc PR B 2
H21' H 1.0769 0.6489 0.8506 0.113 Uiso 0.33 1 d PR B 2
C23 C 0.9108(8) 0.5863(5) 0.8136(4) 0.077(2) Uani 1 1 d . A .
H23 H 0.9074 0.5939 0.7709 0.092 Uiso 1 1 calc R . .
C24 C 0.8196(7) 0.5417(4) 0.8323(3) 0.063(2) Uani 1 1 d . . .
H24 H 0.7549 0.5189 0.8018 0.076 Uiso 1 1 calc R A .
C25 C 0.7724(6) 0.3953(3) 0.9256(3) 0.0458(17) Uani 1 1 d . B .
C26 C 0.8912(7) 0.3744(4) 0.9183(3) 0.0532(18) Uani 1 1 d . . .
H26 H 0.9423 0.4106 0.9035 0.064 Uiso 1 1 calc R . .
C27 C 0.9350(7) 0.3013(4) 0.9324(3) 0.064(2) Uani 1 1 d . B .
H27 H 1.0166 0.2876 0.9278 0.077 Uiso 1 1 calc R . .
C28 C 0.8603(8) 0.2473(4) 0.9534(4) 0.070(2) Uani 1 1 d . . .
C29 C 0.7436(7) 0.2669(4) 0.9590(3) 0.059(2) Uani 1 1 d . B .
H29 H 0.6920 0.2300 0.9728 0.071 Uiso 1 1 calc R . .
C30 C 0.6988(6) 0.3395(4) 0.9450(3) 0.0508(17) Uani 1 1 d . . .
H30 H 0.6161 0.3519 0.9486 0.061 Uiso 1 1 calc R B .
C31 C 0.6040(6) 0.4781(3) 0.8641(3) 0.0441(16) Uani 1 1 d . . .
C32 C 0.5602(7) 0.4210(4) 0.8217(3) 0.0502(18) Uani 1 1 d . . .
H32 H 0.5906 0.3699 0.8241 0.060 Uiso 1 1 calc R . .
C33 C 0.4665(6) 0.4494(4) 0.7757(3) 0.0482(17) Uani 1 1 d . . .
H33 H 0.4214 0.4216 0.7411 0.058 Uiso 1 1 calc R . .
C34 C 0.4484(6) 0.5265(4) 0.7883(3) 0.0459(17) Uani 1 1 d . . .
C35 C 0.3681(6) 0.5803(4) 0.7502(3) 0.0430(16) Uani 1 1 d . . .
C36 C 0.3070(6) 0.5517(4) 0.6880(3) 0.0455(17) Uani 1 1 d . . .
C37 C 0.2254(7) 0.4888(4) 0.6811(3) 0.0579(19) Uani 1 1 d . . .
H37 H 0.2021 0.4675 0.7163 0.069 Uiso 1 1 calc R . .
C38 C 0.1791(8) 0.4577(4) 0.6238(5) 0.076(2) Uani 1 1 d . . .
H38 H 0.1248 0.4146 0.6199 0.092 Uiso 1 1 calc R . .
C39 C 0.2109(9) 0.4888(5) 0.5703(4) 0.078(3) Uani 1 1 d . . .
C40 C 0.1642(10) 0.4532(6) 0.5075(4) 0.121(4) Uani 1 1 d . . .
H40A H 0.1107 0.4093 0.5111 0.181 Uiso 1 1 calc R . .
H40B H 0.2360 0.4363 0.4911 0.181 Uiso 1 1 calc R . .
H40C H 0.1157 0.4911 0.4795 0.181 Uiso 1 1 calc R . .
C41 C 0.2877(8) 0.5521(5) 0.5781(4) 0.073(2) Uani 1 1 d . . .
H41 H 0.3089 0.5754 0.5432 0.088 Uiso 1 1 calc R . .
C42 C 0.3346(7) 0.5823(4) 0.6362(3) 0.059(2) Uani 1 1 d . . .
H42 H 0.3879 0.6259 0.6401 0.071 Uiso 1 1 calc R . .
C43 C 0.3506(6) 0.6563(4) 0.7653(3) 0.0495(17) Uani 1 1 d . . .
C44 C 0.2744(7) 0.7120(4) 0.7254(3) 0.0577(19) Uani 1 1 d . . .
H44 H 0.2301 0.7041 0.6840 0.069 Uiso 1 1 calc R . .
C45 C 0.2783(6) 0.7758(4) 0.7576(3) 0.0561(19) Uani 1 1 d . . .
H45 H 0.2365 0.8222 0.7433 0.067 Uiso 1 1 calc R . .
C46 C 0.3561(6) 0.7633(4) 0.8176(3) 0.0493(17) Uani 1 1 d . . .
C47 C 0.3863(6) 0.8171(4) 0.8673(3) 0.0499(18) Uani 1 1 d . . .
C48 C 0.3256(7) 0.8952(3) 0.8582(3) 0.0488(17) Uani 1 1 d . . .
C49 C 0.1988(7) 0.9034(4) 0.8546(4) 0.069(2) Uani 1 1 d . . .
H49 H 0.1490 0.8591 0.8558 0.083 Uiso 1 1 calc R . .
C50 C 0.1425(7) 0.9742(4) 0.8494(3) 0.070(2) Uani 1 1 d . . .
H50 H 0.0552 0.9790 0.8479 0.084 Uiso 1 1 calc R . .
C51 C 0.2148(7) 1.0381(4) 0.8464(3) 0.0521(18) Uani 1 1 d . . .
C52 C 0.0403(8) 1.1253(4) 0.8428(4) 0.082(3) Uani 1 1 d . . .
H52A H 0.0223 1.1802 0.8405 0.123 Uiso 1 1 calc R . .
H52B H 0.0214 1.1043 0.8806 0.123 Uiso 1 1 calc R . .
H52C H -0.0118 1.0996 0.8068 0.123 Uiso 1 1 calc R . .
C53 C 0.3393(7) 1.0306(4) 0.8469(3) 0.0585(19) Uani 1 1 d . . .
H53 H 0.3885 1.0746 0.8437 0.070 Uiso 1 1 calc R . .
C54 C 0.3932(7) 0.9599(3) 0.8521(3) 0.0549(19) Uani 1 1 d . . .
H54 H 0.4796 0.9553 0.8515 0.066 Uiso 1 1 calc R . .
N1 N 0.6851(5) 0.5876(3) 0.9828(2) 0.0450(14) Uani 1 1 d . . .
N2 N 0.5321(5) 0.5425(3) 0.8435(2) 0.0451(14) Uani 1 1 d . . .
N3 N 0.4050(5) 0.6873(3) 0.8246(3) 0.0524(15) Uani 1 1 d . . .
O1 O 0.8183(5) 0.7214(3) 1.3180(2) 0.0742(15) Uani 1 1 d . . .
O2 O 0.1698(5) 1.1131(2) 0.8433(2) 0.0681(14) Uani 1 1 d . . .
S1 S 0.51796(18) 0.70755(10) 0.94359(8) 0.0594(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.060(5) 0.028(4) 0.064(5) -0.009(4) 0.025(4) 0.003(3)
C2 0.067(5) 0.036(4) 0.069(5) 0.009(4) 0.027(4) 0.009(4)
C3 0.070(5) 0.046(4) 0.054(5) -0.011(4) 0.024(4) -0.004(4)
C4 0.055(5) 0.045(4) 0.051(4) -0.011(4) 0.021(4) -0.002(3)
C5 0.055(5) 0.038(4) 0.056(5) -0.007(4) 0.017(4) -0.004(3)
C6 0.064(5) 0.031(3) 0.042(4) 0.000(3) 0.011(4) -0.004(3)
C7 0.072(5) 0.027(3) 0.060(5) -0.007(3) 0.026(4) -0.002(3)
C8 0.075(6) 0.036(4) 0.066(6) -0.008(4) 0.032(4) -0.004(4)
C9 0.096(7) 0.039(4) 0.039(5) -0.008(3) 0.017(5) -0.022(4)
C10 0.113(7) 0.073(6) 0.093(7) -0.006(5) 0.045(6) -0.001(5)
C11 0.066(5) 0.061(5) 0.051(5) -0.006(4) 0.019(4) -0.002(4)
C12 0.065(5) 0.050(4) 0.058(5) -0.004(4) 0.022(4) -0.001(4)
C13 0.056(5) 0.043(4) 0.045(4) -0.008(3) 0.016(3) 0.000(3)
C14 0.061(5) 0.049(4) 0.041(4) 0.001(4) 0.015(3) 0.007(3)
C15 0.063(5) 0.038(4) 0.049(4) 0.006(3) 0.017(4) 0.001(3)
C16 0.051(4) 0.027(3) 0.053(5) -0.005(3) 0.010(3) 0.004(3)
C17 0.056(4) 0.027(3) 0.046(4) -0.005(3) 0.016(3) 0.002(3)
C18 0.050(4) 0.035(4) 0.042(4) 0.000(3) 0.007(3) 0.009(3)
C19 0.058(5) 0.034(4) 0.053(4) 0.000(3) 0.012(4) 0.011(3)
C20 0.058(5) 0.045(4) 0.060(5) 0.006(4) 0.002(4) -0.005(4)
C21 0.067(6) 0.060(5) 0.077(6) 0.006(4) 0.022(5) -0.009(4)
C22 0.087(9) 0.093(10) 0.080(9) 0.021(7) 0.036(7) -0.035(7)
C22' 0.085(19) 0.028(12) 0.18(3) 0.017(15) 0.055(19) 0.030(12)
C23 0.097(7) 0.081(6) 0.056(5) -0.001(4) 0.026(5) -0.032(5)
C24 0.067(5) 0.057(5) 0.069(5) -0.003(4) 0.022(4) -0.012(4)
C25 0.056(5) 0.031(4) 0.049(4) -0.007(3) 0.009(3) 0.011(3)
C26 0.068(5) 0.037(4) 0.060(5) 0.001(3) 0.027(4) 0.008(4)
C27 0.063(5) 0.048(5) 0.089(6) 0.012(4) 0.034(4) 0.025(4)
C28 0.086(6) 0.039(4) 0.089(6) 0.012(4) 0.029(5) 0.025(4)
C29 0.065(5) 0.041(4) 0.074(5) 0.011(4) 0.023(4) 0.009(4)
C30 0.042(4) 0.041(4) 0.070(5) -0.003(4) 0.013(3) -0.001(3)
C31 0.050(4) 0.041(4) 0.042(4) 0.002(3) 0.011(3) 0.005(3)
C32 0.061(5) 0.037(4) 0.054(5) -0.008(3) 0.016(4) -0.001(3)
C33 0.065(5) 0.036(4) 0.038(4) -0.008(3) -0.001(4) -0.002(3)
C34 0.052(4) 0.044(4) 0.040(4) -0.001(3) 0.006(3) -0.002(3)
C35 0.042(4) 0.041(4) 0.043(4) 0.000(3) 0.003(3) -0.008(3)
C36 0.050(4) 0.038(4) 0.047(4) 0.006(3) 0.007(3) 0.009(3)
C37 0.065(5) 0.052(5) 0.052(5) -0.010(4) 0.003(4) 0.000(4)
C38 0.063(6) 0.039(4) 0.121(8) -0.009(5) 0.006(5) 0.011(4)
C39 0.081(7) 0.075(6) 0.072(7) -0.006(5) 0.005(5) 0.034(5)
C40 0.128(9) 0.142(9) 0.075(7) -0.044(6) -0.013(6) 0.052(7)
C41 0.082(6) 0.074(6) 0.069(6) 0.015(5) 0.028(5) 0.027(5)
C42 0.069(5) 0.052(5) 0.054(5) 0.000(4) 0.008(4) 0.018(4)
C43 0.046(4) 0.039(4) 0.060(5) -0.005(4) 0.004(4) -0.002(3)
C44 0.068(5) 0.041(4) 0.062(5) -0.006(4) 0.008(4) -0.003(4)
C45 0.059(5) 0.039(4) 0.070(5) 0.004(4) 0.014(4) 0.003(3)
C46 0.050(4) 0.042(4) 0.057(5) -0.005(4) 0.013(4) -0.003(3)
C47 0.050(4) 0.035(4) 0.065(5) 0.003(4) 0.013(4) 0.003(3)
C48 0.052(5) 0.034(4) 0.063(5) 0.002(3) 0.018(4) 0.004(3)
C49 0.062(5) 0.035(4) 0.118(7) 0.013(4) 0.034(5) 0.007(4)
C50 0.057(5) 0.052(5) 0.104(6) 0.011(4) 0.024(4) 0.010(4)
C51 0.067(5) 0.037(4) 0.050(4) 0.003(3) 0.008(4) 0.013(4)
C52 0.093(7) 0.070(6) 0.095(6) 0.007(5) 0.043(5) 0.031(5)
C53 0.065(5) 0.039(4) 0.074(5) 0.000(4) 0.022(4) -0.003(4)
C54 0.055(5) 0.032(4) 0.082(5) 0.004(4) 0.026(4) 0.007(3)
N1 0.054(4) 0.036(3) 0.045(3) -0.010(3) 0.012(3) 0.003(3)
N2 0.050(3) 0.032(3) 0.052(4) 0.007(3) 0.009(3) 0.008(3)
N3 0.052(4) 0.026(3) 0.085(4) -0.027(3) 0.026(3) -0.006(3)
O1 0.090(4) 0.069(4) 0.068(4) -0.014(3) 0.028(3) -0.006(3)
O2 0.081(4) 0.041(3) 0.083(4) -0.003(2) 0.017(3) 0.014(3)
S1 0.0712(14) 0.0436(11) 0.0645(13) 0.0002(9) 0.0173(10) 0.0068(9)

_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 C47 1.382(9) . ?
C1 C2 1.398(9) . ?
C1 S1 1.761(6) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.463(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(9) . ?
C4 S1 1.757(7) . ?
C5 C13 1.449(8) . ?
C5 C6 1.468(9) . ?
C6 C7 1.381(9) . ?
C6 C12 1.397(9) . ?
C7 C8 1.362(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(10) . ?
C8 H8 0.9500 . ?
C9 C11 1.380(10) . ?
C9 O1 1.389(8) . ?
C10 O1 1.403(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.356(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.375(7) . ?
C13 C14 1.400(8) . ?
C14 C15 1.398(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(8) . ?
C15 H15 0.9500 . ?
C16 N1 1.380(7) . ?
C16 C17 1.550(8) . ?
C17 C31 1.520(9) . ?
C17 C18 1.539(9) . ?
C17 C25 1.561(8) . ?
C18 C19 1.381(8) . ?
C18 C24 1.392(9) . ?
C19 C20 1.384(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.352(10) . ?
C20 H20 0.9500 . ?
C21 C23 1.399(10) . ?
C21 C22 1.462(12) . ?
C21 H21' 0.9629 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H21' 0.5188 . ?
C22' C28 1.51(2) . ?
C22' H28' 0.6527 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C24 1.398(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(9) . ?
C25 C26 1.392(9) . ?
C26 C27 1.375(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.352(9) . ?
C28 H28' 0.9593 . ?
C29 C30 1.370(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.384(8) . ?
C31 N2 1.390(7) . ?
C32 C33 1.369(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(8) . ?
C33 H33 0.9500 . ?
C34 N2 1.385(7) . ?
C34 C35 1.428(9) . ?
C35 C43 1.394(8) . ?
C35 C36 1.483(8) . ?
C36 C42 1.362(9) . ?
C36 C37 1.402(9) . ?
C37 C38 1.375(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(12) . ?
C38 H38 0.9500 . ?
C39 C41 1.377(12) . ?
C39 C40 1.509(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.383(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N3 1.427(8) . ?
C43 C44 1.449(9) . ?
C44 C45 1.322(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.430(9) . ?
C45 H45 0.9500 . ?
C46 N3 1.428(8) . ?
C46 C47 1.431(9) . ?
C47 C48 1.512(8) . ?
C48 C54 1.374(8) . ?
C48 C49 1.378(9) . ?
C49 C50 1.375(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(10) . ?
C50 H50 0.9500 . ?
C51 C53 1.364(9) . ?
C51 O2 1.396(7) . ?
C52 O2 1.428(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.362(8) . ?
C53 H53 0.9500 . ?
C54 H54 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
C47 C1 C2 129.2(6) . . ?
C47 C1 S1 121.2(5) . . ?
C2 C1 S1 109.7(5) . . ?
C3 C2 C1 115.5(6) . . ?
C3 C2 H2 122.2 . . ?
C1 C2 H2 122.2 . . ?
C2 C3 C4 113.1(6) . . ?
C2 C3 H3 123.4 . . ?
C4 C3 H3 123.4 . . ?
C5 C4 C3 128.6(6) . . ?
C5 C4 S1 122.8(5) . . ?
C3 C4 S1 108.4(5) . . ?
C4 C5 C13 118.0(6) . . ?
C4 C5 C6 124.4(6) . . ?
C13 C5 C6 117.4(6) . . ?
C7 C6 C12 116.5(6) . . ?
C7 C6 C5 122.8(7) . . ?
C12 C6 C5 120.6(6) . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C11 C9 O1 113.0(7) . . ?
C11 C9 C8 121.0(7) . . ?
O1 C9 C8 126.0(7) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 117.5(7) . . ?
C12 C11 H11 121.2 . . ?
C9 C11 H11 121.2 . . ?
C11 C12 C6 123.8(7) . . ?
C11 C12 H12 118.1 . . ?
C6 C12 H12 118.1 . . ?
N1 C13 C14 106.6(5) . . ?
N1 C13 C5 123.7(6) . . ?
C14 C13 C5 129.7(6) . . ?
C15 C14 C13 107.1(5) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
C16 C15 C14 109.2(6) . . ?
C16 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
C15 C16 N1 106.8(5) . . ?
C15 C16 C17 134.8(5) . . ?
N1 C16 C17 118.3(5) . . ?
C31 C17 C18 109.0(5) . . ?
C31 C17 C16 111.8(5) . . ?
C18 C17 C16 109.2(5) . . ?
C31 C17 C25 108.2(5) . . ?
C18 C17 C25 110.4(5) . . ?
C16 C17 C25 108.1(5) . . ?
C19 C18 C24 116.6(6) . . ?
C19 C18 C17 122.0(6) . . ?
C24 C18 C17 121.4(6) . . ?
C18 C19 C20 122.3(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C23 118.8(7) . . ?
C20 C21 C22 120.0(8) . . ?
C23 C21 C22 121.2(8) . . ?
C20 C21 H21' 114.2 . . ?
C23 C21 H21' 126.9 . . ?
C22 C21 H21' 6.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H21' 12.9 . . ?
H22A C22 H21' 119.9 . . ?
H22B C22 H21' 97.7 . . ?
H22C C22 H21' 110.0 . . ?
C28 C22' H28' 25.5 . . ?
C28 C22' H22D 109.5 . . ?
H28' C22' H22D 105.2 . . ?
C28 C22' H22E 109.5 . . ?
H28' C22' H22E 88.3 . . ?
H22D C22' H22E 109.5 . . ?
C28 C22' H22F 109.5 . . ?
H28' C22' H22F 132.1 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24 C23 C21 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C21 C23 H23 120.1 . . ?
C18 C24 C23 121.5(7) . . ?
C18 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C30 C25 C26 117.9(6) . . ?
C30 C25 C17 120.2(6) . . ?
C26 C25 C17 121.9(6) . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 C22' 121.9(12) . . ?
C27 C28 C22' 115.5(11) . . ?
C29 C28 H28' 122.1 . . ?
C27 C28 H28' 118.4 . . ?
C22' C28 H28' 17.0 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 N2 106.0(6) . . ?
C32 C31 C17 128.5(6) . . ?
N2 C31 C17 124.2(5) . . ?
C33 C32 C31 109.5(6) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 H32 125.3 . . ?
C32 C33 C34 108.4(6) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
N2 C34 C33 106.1(5) . . ?
N2 C34 C35 126.1(6) . . ?
C33 C34 C35 127.6(6) . . ?
C43 C35 C34 125.7(6) . . ?
C43 C35 C36 119.2(6) . . ?
C34 C35 C36 114.9(6) . . ?
C42 C36 C37 118.1(7) . . ?
C42 C36 C35 121.2(6) . . ?
C37 C36 C35 120.6(6) . . ?
C38 C37 C36 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 121.1(8) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C41 C39 C38 117.3(8) . . ?
C41 C39 C40 121.3(9) . . ?
C38 C39 C40 121.4(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C42 121.0(8) . . ?
C39 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C36 C42 C41 122.1(8) . . ?
C36 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C35 C43 N3 122.2(6) . . ?
C35 C43 C44 125.8(6) . . ?
N3 C43 C44 111.9(6) . . ?
C45 C44 C43 107.0(6) . . ?
C45 C44 H44 126.5 . . ?
C43 C44 H44 126.5 . . ?
C44 C45 C46 108.5(6) . . ?
C44 C45 H45 125.8 . . ?
C46 C45 H45 125.8 . . ?
N3 C46 C47 120.8(6) . . ?
N3 C46 C45 111.9(6) . . ?
C47 C46 C45 127.3(6) . . ?
C1 C47 C46 124.2(6) . . ?
C1 C47 C48 117.5(6) . . ?
C46 C47 C48 118.1(6) . . ?
C54 C48 C49 117.7(6) . . ?
C54 C48 C47 121.9(6) . . ?
C49 C48 C47 120.5(6) . . ?
C50 C49 C48 121.6(7) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 119.0(7) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C53 C51 C50 120.1(6) . . ?
C53 C51 O2 115.5(6) . . ?
C50 C51 O2 124.4(7) . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C51 120.0(7) . . ?
C54 C53 H53 120.0 . . ?
C51 C53 H53 120.0 . . ?
C53 C54 C48 121.6(7) . . ?
C53 C54 H54 119.2 . . ?
C48 C54 H54 119.2 . . ?
C13 N1 C16 110.2(5) . . ?
C34 N2 C31 109.9(5) . . ?
C43 N3 C46 100.7(5) . . ?
C9 O1 C10 116.4(7) . . ?
C51 O2 C52 118.5(6) . . ?
C4 S1 C1 93.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.162
_database_code_depnum_ccdc_archive 'CCDC 939919'