# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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_mo_20120321c_0m
_database_code_depnum_ccdc_archive 'CCDC 898714'
#TrackingRef '13606_web_deposit_cif_file_0_JianCao_1346219007.mo_20120321c_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 N O5 S'
_chemical_formula_weight         401.46

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                   10.8478(12)
_cell_length_b                   11.5786(13)
_cell_length_c                   17.841(2)
_cell_angle_alpha                80.352(2)
_cell_angle_beta                 80.707(2)
_cell_angle_gamma                76.854(2)
_cell_volume                     2133.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3666
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22341
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.20
_reflns_number_total             7635
_reflns_number_gt                3823
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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 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^)+(0.1016P)^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         7635
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
O3 O 0.5407(2) 0.3144(2) 0.37163(12) 0.0833(7) Uani 1 1 d . . .
S2 S 0.77394(9) 0.33944(9) 0.86600(5) 0.0821(3) Uani 1 1 d . . .
S1 S 0.84685(11) 0.25316(10) 0.36412(5) 0.0935(4) Uani 1 1 d . . .
C25 C 0.9207(3) 0.3751(3) 0.72912(19) 0.0828(10) Uani 1 1 d . . .
H25 H 0.9710 0.3006 0.7435 0.099 Uiso 1 1 calc R . .
C28 C 0.7741(4) 0.5952(3) 0.6852(3) 0.0958(12) Uani 1 1 d . . .
H28 H 0.7240 0.6698 0.6707 0.115 Uiso 1 1 calc R . .
C32 C 0.2446(4) 0.2234(5) 0.8655(3) 0.1235(16) Uani 1 1 d . . .
H32 H 0.1694 0.2430 0.8432 0.148 Uiso 1 1 calc R . .
C35 C 0.4651(4) 0.1714(4) 0.9302(2) 0.1020(13) Uani 1 1 d . . .
H35 H 0.5388 0.1549 0.9538 0.122 Uiso 1 1 calc R . .
C31 C 0.3489(4) 0.2684(4) 0.8304(2) 0.0991(12) Uani 1 1 d . . .
H31 H 0.3435 0.3185 0.7840 0.119 Uiso 1 1 calc R . .
C10 C 0.7292(4) -0.1270(4) 0.3317(2) 0.1070(13) Uani 1 1 d . . .
H10 H 0.7599 -0.1282 0.2801 0.128 Uiso 1 1 calc R . .
C12 C 0.6361(5) -0.2214(5) 0.4477(3) 0.1121(14) Uani 1 1 d . . .
H12 H 0.6041 -0.2858 0.4758 0.135 Uiso 1 1 calc R . .
O1 O 0.7786(3) 0.3595(2) 0.39396(13) 0.1045(8) Uani 1 1 d . . .
C34 C 0.3612(5) 0.1235(4) 0.9659(3) 0.1242(17) Uani 1 1 d . . .
H34 H 0.3665 0.0735 1.0124 0.149 Uiso 1 1 calc R . .
O6 O 0.8875(2) 0.2678(2) 0.89297(12) 0.0924(7) Uani 1 1 d . . .
O7 O 0.6881(3) 0.4194(2) 0.91238(14) 0.1131(9) Uani 1 1 d . . .
C27 C 0.7419(4) 0.5322(3) 0.7552(2) 0.0855(10) Uani 1 1 d . . .
H27 H 0.6704 0.5640 0.7874 0.103 Uiso 1 1 calc R . .
O2 O 0.9299(3) 0.1655(3) 0.40788(15) 0.1310(11) Uani 1 1 d . . .
C11 C 0.6858(5) -0.2244(5) 0.3731(3) 0.1275(16) Uani 1 1 d . . .
H11 H 0.6905 -0.2919 0.3500 0.153 Uiso 1 1 calc R . .
C7 C 0.9544(5) 0.4296(4) 0.1610(2) 0.1046(13) Uani 1 1 d . . .
H7 H 0.9242 0.5017 0.1316 0.126 Uiso 1 1 calc R . .
N1 N 0.7378(3) 0.1862(2) 0.34595(15) 0.0811(8) Uani 1 1 d . . .
C30 C 0.4612(3) 0.2418(3) 0.86182(18) 0.0682(8) Uani 1 1 d . . .
C26 C 0.8156(3) 0.4215(3) 0.77766(18) 0.0723(9) Uani 1 1 d . . .
C24 C 0.9510(4) 0.4401(4) 0.6590(2) 0.0992(12) Uani 1 1 d . . .
H24 H 1.0221 0.4084 0.6265 0.119 Uiso 1 1 calc R . .
C5 C 0.9322(3) 0.2932(3) 0.2759(2) 0.0779(9) Uani 1 1 d . . .
C23 C 0.8786(4) 0.5507(4) 0.6361(2) 0.0934(11) Uani 1 1 d . . .
C36 C 0.7621(3) 0.1414(3) 0.8160(2) 0.0719(9) Uani 1 1 d . . .
C3 C 1.1060(4) 0.2494(4) 0.1782(3) 0.1032(13) Uani 1 1 d . . .
H3 H 1.1801 0.1980 0.1604 0.124 Uiso 1 1 calc R . .
C9 C 0.7282(3) -0.0295(3) 0.36425(18) 0.0736(9) Uani 1 1 d . . .
C14 C 0.6784(5) -0.0290(4) 0.4393(2) 0.1184(15) Uani 1 1 d . . .
H14 H 0.6747 0.0378 0.4628 0.142 Uiso 1 1 calc R . .
C15 C 0.6303(4) 0.2602(3) 0.3147(2) 0.0786(9) Uani 1 1 d . . .
C33 C 0.2524(5) 0.1492(5) 0.9336(4) 0.1226(17) Uani 1 1 d . . .
H33 H 0.1828 0.1166 0.9576 0.147 Uiso 1 1 calc R . .
C39 C 0.6731(7) 0.0504(5) 0.6534(4) 0.219(4) Uani 1 1 d . . .
H39A H 0.6061 0.0471 0.6956 0.328 Uiso 1 1 calc R . .
H39B H 0.7090 -0.0288 0.6410 0.328 Uiso 1 1 calc R . .
H39C H 0.6389 0.1000 0.6097 0.328 Uiso 1 1 calc R . .
C40 C 0.8830(7) 0.1281(5) 0.6150(3) 0.175(3) Uani 1 1 d . . .
H40A H 0.9432 0.1574 0.6370 0.263 Uiso 1 1 calc R . .
H40B H 0.8493 0.1874 0.5749 0.263 Uiso 1 1 calc R . .
H40C H 0.9250 0.0559 0.5942 0.263 Uiso 1 1 calc R . .
C2 C 1.0629(4) 0.3558(4) 0.1327(3) 0.0951(12) Uani 1 1 d . . .
C18 C 0.5236(6) 0.1855(7) 0.1532(4) 0.227(4) Uani 1 1 d . . .
H18A H 0.5054 0.1301 0.1979 0.340 Uiso 1 1 calc R . .
H18B H 0.5812 0.1431 0.1154 0.340 Uiso 1 1 calc R . .
H18C H 0.4458 0.2241 0.1326 0.340 Uiso 1 1 calc R . .
C17 C 0.5844(4) 0.2785(6) 0.1748(3) 0.1346(19) Uani 1 1 d . . .
C19 C 0.6183(5) 0.3802(6) 0.1140(3) 0.181(3) Uani 1 1 d . . .
H19A H 0.6516 0.4336 0.1374 0.272 Uiso 1 1 calc R . .
H19B H 0.5432 0.4233 0.0919 0.272 Uiso 1 1 calc R . .
H19C H 0.6815 0.3476 0.0747 0.272 Uiso 1 1 calc R . .
C22 C 0.9100(5) 0.6221(5) 0.5591(3) 0.1407(19) Uani 1 1 d . . .
H22A H 0.8633 0.6049 0.5224 0.211 Uiso 1 1 calc R . .
H22B H 0.9998 0.6008 0.5424 0.211 Uiso 1 1 calc R . .
H22C H 0.8867 0.7060 0.5635 0.211 Uiso 1 1 calc R . .
C1 C 1.1336(5) 0.3886(5) 0.0549(3) 0.1394(18) Uani 1 1 d . . .
H1A H 1.0889 0.3754 0.0159 0.209 Uiso 1 1 calc R . .
H1B H 1.2181 0.3399 0.0508 0.209 Uiso 1 1 calc R . .
H1C H 1.1388 0.4714 0.0484 0.209 Uiso 1 1 calc R . .
C38 C 0.7765(6) 0.1029(4) 0.6756(3) 0.1257(18) Uani 1 1 d . . .
N2 N 0.6914(2) 0.2456(2) 0.84858(15) 0.0737(7) Uani 1 1 d . . .
C4 C 1.0423(4) 0.2185(4) 0.2485(2) 0.0923(11) Uani 1 1 d . . .
H4 H 1.0733 0.1467 0.2781 0.111 Uiso 1 1 calc R . .
C6 C 0.8884(4) 0.4003(3) 0.2318(2) 0.0910(11) Uani 1 1 d . . .
H6 H 0.8149 0.4523 0.2499 0.109 Uiso 1 1 calc R . .
C13 C 0.6336(6) -0.1249(5) 0.4807(3) 0.1325(18) Uani 1 1 d . . .
H13 H 0.6012 -0.1232 0.5321 0.159 Uiso 1 1 calc R . .
C8 C 0.7873(4) 0.0698(3) 0.3179(2) 0.0876(11) Uani 1 1 d . . .
H8A H 0.8789 0.0486 0.3187 0.105 Uiso 1 1 calc R . .
H8B H 0.7717 0.0774 0.2651 0.105 Uiso 1 1 calc R . .
C29 C 0.5684(3) 0.3006(3) 0.8210(2) 0.0822(10) Uani 1 1 d . . .
H29A H 0.5763 0.2961 0.7665 0.099 Uiso 1 1 calc R . .
H29B H 0.5473 0.3846 0.8277 0.099 Uiso 1 1 calc R . .
C37 C 0.7704(4) 0.1240(3) 0.7460(2) 0.0897(11) Uani 1 1 d . . .
O8 O 0.8157(2) 0.05418(19) 0.87329(11) 0.0760(6) Uani 1 1 d . . .
C41 C 0.9442(3) 0.0167(3) 0.86297(17) 0.0649(8) Uani 1 1 d . . .
O9 O 1.0152(2) 0.0460(2) 0.80979(12) 0.0830(7) Uani 1 1 d . . .
C16 C 0.6076(4) 0.2714(4) 0.2454(2) 0.0990(12) Uani 1 1 d . . .
O5 O 0.4303(2) 0.46432(19) 0.42366(11) 0.0802(6) Uani 1 1 d . . .
O4 O 0.5458(2) 0.5010(2) 0.30951(12) 0.0899(7) Uani 1 1 d . . .
C21 C 0.3760(4) 0.5900(3) 0.4230(2) 0.0952(11) Uani 1 1 d . . .
H21A H 0.4429 0.6329 0.4201 0.143 Uiso 1 1 calc R . .
H21B H 0.3181 0.6021 0.4691 0.143 Uiso 1 1 calc R . .
H21C H 0.3306 0.6187 0.3793 0.143 Uiso 1 1 calc R . .
C20 C 0.5098(3) 0.4358(3) 0.36215(18) 0.0712(9) Uani 1 1 d . . .
C42 C 1.1035(3) -0.1233(3) 0.9221(2) 0.0920(11) Uani 1 1 d . . .
H42A H 1.1248 -0.1717 0.8813 0.138 Uiso 1 1 calc R . .
H42B H 1.1159 -0.1734 0.9700 0.138 Uiso 1 1 calc R . .
H42C H 1.1575 -0.0659 0.9135 0.138 Uiso 1 1 calc R . .
O10 O 0.9722(2) -0.06159(19) 0.92429(11) 0.0768(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
O3 0.0974(17) 0.0700(15) 0.0660(14) -0.0047(11) 0.0138(12) -0.0038(13)
S2 0.0874(7) 0.0946(7) 0.0622(5) -0.0130(5) -0.0070(5) -0.0144(6)
S1 0.1086(8) 0.0987(7) 0.0666(6) -0.0154(5) -0.0190(5) 0.0007(6)
C25 0.076(2) 0.097(3) 0.070(2) -0.002(2) -0.0125(19) -0.010(2)
C28 0.101(3) 0.068(2) 0.124(3) 0.008(2) -0.042(3) -0.026(2)
C32 0.088(3) 0.187(5) 0.114(4) -0.045(4) 0.008(3) -0.063(3)
C35 0.084(3) 0.116(3) 0.088(3) 0.023(2) 0.003(2) -0.019(2)
C31 0.086(3) 0.138(3) 0.079(2) -0.013(2) -0.004(2) -0.039(3)
C10 0.143(4) 0.112(3) 0.072(2) -0.012(2) 0.006(2) -0.052(3)
C12 0.126(4) 0.110(4) 0.098(3) 0.023(3) -0.019(3) -0.044(3)
O1 0.126(2) 0.110(2) 0.0765(16) -0.0343(15) -0.0152(14) -0.0064(17)
C34 0.100(4) 0.118(4) 0.124(4) 0.021(3) 0.034(3) -0.020(3)
O6 0.0923(17) 0.1156(19) 0.0708(15) -0.0049(13) -0.0286(13) -0.0172(15)
O7 0.128(2) 0.115(2) 0.0839(17) -0.0342(16) 0.0081(15) -0.0008(18)
C27 0.082(3) 0.078(2) 0.102(3) -0.016(2) -0.015(2) -0.022(2)
O2 0.145(3) 0.143(2) 0.0870(18) -0.0024(17) -0.0465(18) 0.020(2)
C11 0.164(5) 0.120(4) 0.114(4) -0.018(3) -0.011(3) -0.064(4)
C7 0.129(4) 0.085(3) 0.094(3) -0.018(2) 0.000(3) -0.015(3)
N1 0.093(2) 0.0696(18) 0.0707(17) -0.0109(14) 0.0049(15) -0.0057(17)
C30 0.065(2) 0.069(2) 0.0624(19) -0.0038(16) 0.0025(16) -0.0077(17)
C26 0.078(2) 0.076(2) 0.068(2) -0.0128(17) -0.0181(18) -0.0186(19)
C24 0.085(3) 0.123(3) 0.082(3) 0.001(2) -0.009(2) -0.018(3)
C5 0.078(2) 0.081(2) 0.080(2) -0.0221(19) -0.0203(19) -0.012(2)
C23 0.090(3) 0.111(3) 0.086(3) 0.005(2) -0.023(2) -0.041(3)
C36 0.061(2) 0.077(2) 0.073(2) 0.0080(18) -0.0185(16) -0.0095(18)
C3 0.082(3) 0.101(3) 0.137(4) -0.046(3) -0.001(3) -0.026(3)
C9 0.079(2) 0.071(2) 0.059(2) -0.0002(17) -0.0012(16) -0.0043(18)
C14 0.186(5) 0.094(3) 0.066(2) -0.004(2) 0.014(3) -0.037(3)
C15 0.085(2) 0.074(2) 0.067(2) -0.0147(18) 0.0094(19) -0.008(2)
C33 0.101(4) 0.111(4) 0.154(5) -0.040(3) 0.053(4) -0.049(3)
C39 0.294(9) 0.146(5) 0.253(8) -0.074(5) -0.198(7) 0.029(5)
C40 0.257(7) 0.148(4) 0.070(3) -0.017(3) -0.032(4) 0.072(5)
C2 0.092(3) 0.104(3) 0.104(3) -0.042(3) 0.007(2) -0.044(3)
C18 0.136(5) 0.335(10) 0.238(8) -0.198(8) -0.070(5) 0.040(6)
C17 0.094(3) 0.193(5) 0.108(4) -0.078(4) -0.022(3) 0.038(3)
C19 0.151(5) 0.258(7) 0.071(3) -0.020(4) -0.014(3) 0.087(5)
C22 0.151(4) 0.157(4) 0.113(4) 0.043(3) -0.035(3) -0.061(4)
C1 0.152(4) 0.149(4) 0.121(4) -0.039(3) 0.035(3) -0.060(4)
C38 0.172(5) 0.095(3) 0.105(4) -0.027(3) -0.078(4) 0.034(3)
N2 0.0609(16) 0.0774(18) 0.0749(17) 0.0046(14) -0.0079(13) -0.0095(15)
C4 0.080(3) 0.093(3) 0.107(3) -0.022(2) -0.015(2) -0.015(2)
C6 0.099(3) 0.084(3) 0.086(3) -0.026(2) -0.004(2) -0.005(2)
C13 0.202(5) 0.120(4) 0.068(3) 0.008(3) 0.011(3) -0.055(4)
C8 0.099(3) 0.073(2) 0.076(2) -0.0115(18) 0.0121(19) -0.003(2)
C29 0.065(2) 0.082(2) 0.085(2) 0.0125(19) -0.0046(18) -0.0081(19)
C37 0.103(3) 0.084(2) 0.077(3) -0.005(2) -0.034(2) 0.003(2)
O8 0.0643(14) 0.0834(15) 0.0668(13) 0.0113(11) -0.0057(10) -0.0053(12)
C41 0.064(2) 0.074(2) 0.0507(18) -0.0070(16) -0.0045(16) -0.0056(17)
O9 0.0743(15) 0.1031(17) 0.0563(13) 0.0036(12) 0.0090(11) -0.0097(13)
C16 0.093(3) 0.116(3) 0.079(3) -0.034(2) -0.005(2) 0.007(2)
O5 0.0959(16) 0.0751(15) 0.0554(12) -0.0077(10) 0.0074(11) -0.0018(13)
O4 0.1067(18) 0.0824(15) 0.0619(14) 0.0117(12) 0.0075(13) -0.0096(14)
C21 0.113(3) 0.080(2) 0.083(2) -0.0202(19) -0.004(2) 0.000(2)
C20 0.074(2) 0.079(2) 0.055(2) -0.0045(18) -0.0057(17) -0.0104(19)
C42 0.085(3) 0.097(3) 0.079(2) -0.001(2) -0.0219(19) 0.013(2)
O10 0.0749(15) 0.0874(15) 0.0527(12) 0.0065(11) -0.0059(10) 0.0016(12)

_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
O3 C20 1.356(4) . ?
O3 C15 1.410(4) . ?
S2 O7 1.423(3) . ?
S2 O6 1.425(2) . ?
S2 N2 1.650(3) . ?
S2 C26 1.747(3) . ?
S1 O2 1.413(3) . ?
S1 O1 1.424(3) . ?
S1 N1 1.652(3) . ?
S1 C5 1.741(4) . ?
C25 C26 1.378(5) . ?
C25 C24 1.379(5) . ?
C25 H25 0.9300 . ?
C28 C23 1.372(6) . ?
C28 C27 1.373(5) . ?
C28 H28 0.9300 . ?
C32 C31 1.368(6) . ?
C32 C33 1.369(6) . ?
C32 H32 0.9300 . ?
C35 C30 1.350(4) . ?
C35 C34 1.385(5) . ?
C35 H35 0.9300 . ?
C31 C30 1.373(5) . ?
C31 H31 0.9300 . ?
C10 C9 1.350(5) . ?
C10 C11 1.374(5) . ?
C10 H10 0.9300 . ?
C12 C13 1.340(6) . ?
C12 C11 1.357(6) . ?
C12 H12 0.9300 . ?
C34 C33 1.347(7) . ?
C34 H34 0.9300 . ?
C27 C26 1.381(5) . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C7 C2 1.365(5) . ?
C7 C6 1.378(5) . ?
C7 H7 0.9300 . ?
N1 C15 1.414(4) . ?
N1 C8 1.472(4) . ?
C30 C29 1.506(4) . ?
C24 C23 1.376(5) . ?
C24 H24 0.9300 . ?
C5 C4 1.377(5) . ?
C5 C6 1.381(5) . ?
C23 C22 1.511(5) . ?
C36 C37 1.284(5) . ?
C36 O8 1.408(3) . ?
C36 N2 1.432(4) . ?
C3 C4 1.365(5) . ?
C3 C2 1.385(6) . ?
C3 H3 0.9300 . ?
C9 C14 1.360(5) . ?
C9 C8 1.503(4) . ?
C14 C13 1.368(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.278(5) . ?
C33 H33 0.9300 . ?
C39 C38 1.523(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C38 1.495(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C2 C1 1.508(6) . ?
C18 C17 1.512(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 C16 1.311(6) . ?
C17 C19 1.528(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C38 C37 1.308(6) . ?
N2 C29 1.467(4) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
O8 C41 1.355(4) . ?
C41 O9 1.176(3) . ?
C41 O10 1.327(3) . ?
O5 C20 1.321(4) . ?
O5 C21 1.439(4) . ?
O4 C20 1.176(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C42 O10 1.439(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
C20 O3 C15 117.1(3) . . ?
O7 S2 O6 120.52(16) . . ?
O7 S2 N2 106.34(16) . . ?
O6 S2 N2 106.36(15) . . ?
O7 S2 C26 107.96(17) . . ?
O6 S2 C26 108.55(16) . . ?
N2 S2 C26 106.28(14) . . ?
O2 S1 O1 120.58(17) . . ?
O2 S1 N1 106.43(18) . . ?
O1 S1 N1 106.07(16) . . ?
O2 S1 C5 108.19(19) . . ?
O1 S1 C5 108.52(17) . . ?
N1 S1 C5 106.18(14) . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C23 C28 C27 121.5(4) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C31 C32 C33 119.2(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C30 C35 C34 121.1(4) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C32 C31 C30 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C15 N1 C8 116.8(3) . . ?
C15 N1 S1 117.1(2) . . ?
C8 N1 S1 115.4(2) . . ?
C35 C30 C31 117.7(3) . . ?
C35 C30 C29 124.1(3) . . ?
C31 C30 C29 117.9(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 S2 120.2(3) . . ?
C27 C26 S2 120.4(3) . . ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 S1 120.9(3) . . ?
C6 C5 S1 119.9(3) . . ?
C28 C23 C24 117.9(4) . . ?
C28 C23 C22 119.9(4) . . ?
C24 C23 C22 122.2(5) . . ?
C37 C36 O8 123.3(3) . . ?
C37 C36 N2 126.3(3) . . ?
O8 C36 N2 110.2(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C10 C9 C14 117.6(3) . . ?
C10 C9 C8 119.2(3) . . ?
C14 C9 C8 123.2(4) . . ?
C9 C14 C13 121.2(4) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 O3 121.9(3) . . ?
C16 C15 N1 126.3(3) . . ?
O3 C15 N1 111.5(3) . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C2 C3 117.6(4) . . ?
C7 C2 C1 121.4(5) . . ?
C3 C2 C1 121.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 C19 120.4(6) . . ?
C18 C17 C19 119.8(5) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 C38 C40 122.2(5) . . ?
C37 C38 C39 119.9(6) . . ?
C40 C38 C39 118.0(5) . . ?
C36 N2 C29 116.2(3) . . ?
C36 N2 S2 117.1(2) . . ?
C29 N2 S2 115.7(2) . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N1 C8 C9 113.5(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N2 C29 C30 113.1(3) . . ?
N2 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N2 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C36 C37 C38 177.8(5) . . ?
C41 O8 C36 116.5(2) . . ?
O9 C41 O10 127.6(3) . . ?
O9 C41 O8 126.8(3) . . ?
O10 C41 O8 105.6(3) . . ?
C15 C16 C17 177.8(5) . . ?
C20 O5 C21 115.2(3) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C20 O5 127.7(3) . . ?
O4 C20 O3 126.7(3) . . ?
O5 C20 O3 105.6(3) . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 O10 C42 115.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.038


data_mo_20120301b_0m
_database_code_depnum_ccdc_archive 'CCDC 898715'
#TrackingRef 'web_deposit_cif_file_1_JianCao_1346219007.mo_20120301b_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 N2 O7 S2'
_chemical_formula_weight         829.00

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                   10.1299(6)
_cell_length_b                   15.3763(9)
_cell_length_c                   15.9530(9)
_cell_angle_alpha                61.7910(10)
_cell_angle_beta                 76.5350(10)
_cell_angle_gamma                86.7540(10)
_cell_volume                     2125.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8769
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22158
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.20
_reflns_number_total             7608
_reflns_number_gt                6053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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 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^)+(0.1017P)^2^+0.7689P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7608
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16496(6) -0.06631(4) 0.31836(4) 0.04356(18) Uani 1 1 d . . .
S2 S 0.32460(6) 0.40653(4) 0.75400(4) 0.04508(19) Uani 1 1 d . . .
O3 O 0.31486(18) 0.67617(14) 1.00809(13) 0.0514(4) Uani 1 1 d . . .
C18 C 0.2988(2) 0.61456(15) 0.78314(15) 0.0349(5) Uani 1 1 d . . .
C17 C 0.2884(2) 0.59272(16) 0.70373(15) 0.0356(5) Uani 1 1 d . . .
C21 C 0.3176(2) 0.65692(17) 0.93201(17) 0.0404(5) Uani 1 1 d . . .
C5 C 0.1735(2) 0.39568(17) 0.72227(17) 0.0429(5) Uani 1 1 d . . .
C16 C 0.2026(2) 0.63204(17) 0.64662(17) 0.0413(5) Uani 1 1 d . . .
C23 C 0.1859(2) 0.64256(18) 0.83135(17) 0.0424(5) Uani 1 1 d . . .
H23 H 0.1034 0.6472 0.8138 0.051 Uiso 1 1 calc R . .
C22 C 0.1951(2) 0.66346(19) 0.90497(18) 0.0463(6) Uani 1 1 d . . .
H22 H 0.1188 0.6820 0.9367 0.056 Uiso 1 1 calc R . .
C20 C 0.4303(2) 0.63006(19) 0.88437(18) 0.0455(6) Uani 1 1 d . . .
H20 H 0.5129 0.6259 0.9017 0.055 Uiso 1 1 calc R . .
C4 C 0.1767(3) 0.37446(19) 0.64680(19) 0.0505(6) Uani 1 1 d . . .
H4 H 0.2588 0.3625 0.6144 0.061 Uiso 1 1 calc R . .
C9 C 0.5336(2) 0.65111(18) 0.53851(16) 0.0419(5) Uani 1 1 d . . .
C6 C 0.0501(3) 0.41343(19) 0.77089(19) 0.0514(6) Uani 1 1 d . . .
H6 H 0.0468 0.4280 0.8217 0.062 Uiso 1 1 calc R . .
C8 C 0.4501(2) 0.55587(19) 0.58216(17) 0.0451(6) Uani 1 1 d . . .
H8A H 0.3818 0.5645 0.5457 0.054 Uiso 1 1 calc R . .
H8B H 0.5082 0.5051 0.5777 0.054 Uiso 1 1 calc R . .
C19 C 0.4203(2) 0.60922(19) 0.81045(18) 0.0450(6) Uani 1 1 d . . .
H19 H 0.4970 0.5912 0.7785 0.054 Uiso 1 1 calc R . .
C10 C 0.6486(3) 0.6552(2) 0.56975(18) 0.0502(6) Uani 1 1 d . . .
H10 H 0.6741 0.5983 0.6187 0.060 Uiso 1 1 calc R . .
C11 C 0.7261(3) 0.7433(2) 0.5288(2) 0.0578(7) Uani 1 1 d . . .
H11 H 0.8035 0.7448 0.5502 0.069 Uiso 1 1 calc R . .
C2 C -0.0658(3) 0.38821(18) 0.6665(2) 0.0522(6) Uani 1 1 d . . .
C7 C -0.0675(3) 0.4091(2) 0.7423(2) 0.0581(7) Uani 1 1 d . . .
H7 H -0.1498 0.4204 0.7749 0.070 Uiso 1 1 calc R . .
C14 C 0.4993(3) 0.7369(2) 0.46525(19) 0.0591(7) Uani 1 1 d . . .
H14 H 0.4233 0.7356 0.4425 0.071 Uiso 1 1 calc R . .
C3 C 0.0576(3) 0.3711(2) 0.6195(2) 0.0566(7) Uani 1 1 d . . .
H3 H 0.0609 0.3570 0.5684 0.068 Uiso 1 1 calc R . .
C12 C 0.6896(3) 0.8283(2) 0.4571(2) 0.0638(8) Uani 1 1 d . . .
H12 H 0.7411 0.8875 0.4304 0.077 Uiso 1 1 calc R . .
C15 C 0.1252(3) 0.6695(2) 0.5860(2) 0.0570(7) Uani 1 1 d . . .
C1 C -0.1944(3) 0.3837(2) 0.6360(3) 0.0714(8) Uani 1 1 d . . .
H1A H -0.1992 0.4440 0.5781 0.107 Uiso 1 1 calc R . .
H1B H -0.2718 0.3755 0.6877 0.107 Uiso 1 1 calc R . .
H1C H -0.1942 0.3289 0.6229 0.107 Uiso 1 1 calc R . .
C13 C 0.5765(3) 0.8250(2) 0.4252(2) 0.0734(9) Uani 1 1 d . . .
H13 H 0.5513 0.8822 0.3763 0.088 Uiso 1 1 calc R . .
C42 C 0.4617(2) 0.08254(16) 0.22698(16) 0.0382(5) Uani 1 1 d . . .
C33 C 0.1423(2) 0.22393(16) 0.18485(16) 0.0374(5) Uani 1 1 d . . .
O6 O 0.78794(18) 0.09719(16) 0.33807(15) 0.0664(6) Uani 1 1 d . . .
C29 C 0.1172(2) -0.10116(16) 0.23875(17) 0.0420(5) Uani 1 1 d . . .
C43 C 0.5958(2) 0.07721(19) 0.18327(18) 0.0475(6) Uani 1 1 d . . .
H43 H 0.6142 0.0688 0.1277 0.057 Uiso 1 1 calc R . .
C40 C 0.3608(3) 0.09285(18) 0.09619(18) 0.0470(6) Uani 1 1 d . . .
C30 C -0.0168(3) -0.09675(19) 0.23183(19) 0.0490(6) Uani 1 1 d . . .
H30 H -0.0822 -0.0794 0.2720 0.059 Uiso 1 1 calc R . .
C32 C 0.1059(2) 0.11916(17) 0.21204(18) 0.0426(5) Uani 1 1 d . . .
H32A H 0.0202 0.0967 0.2606 0.051 Uiso 1 1 calc R . .
H32B H 0.0945 0.1162 0.1547 0.051 Uiso 1 1 calc R . .
C34 C 0.1699(2) 0.29666(17) 0.08780(17) 0.0427(5) Uani 1 1 d . . .
H34 H 0.1693 0.2795 0.0393 0.051 Uiso 1 1 calc R . .
C37 C 0.1764(3) 0.3489(2) 0.22919(19) 0.0499(6) Uani 1 1 d . . .
H37 H 0.1800 0.3664 0.2771 0.060 Uiso 1 1 calc R . .
C44 C 0.7016(2) 0.0842(2) 0.22090(19) 0.0533(7) Uani 1 1 d . . .
H44 H 0.7906 0.0813 0.1902 0.064 Uiso 1 1 calc R . .
C45 C 0.6764(2) 0.09534(18) 0.30422(18) 0.0469(6) Uani 1 1 d . . .
C35 C 0.1984(3) 0.39464(19) 0.06173(19) 0.0509(6) Uani 1 1 d . . .
H35 H 0.2154 0.4428 -0.0036 0.061 Uiso 1 1 calc R . .
C47 C 0.4390(2) 0.09590(19) 0.30917(19) 0.0474(6) Uani 1 1 d . . .
H47 H 0.3504 0.1005 0.3392 0.057 Uiso 1 1 calc R . .
C38 C 0.1460(2) 0.25147(18) 0.25562(18) 0.0452(6) Uani 1 1 d . . .
H38 H 0.1280 0.2041 0.3212 0.054 Uiso 1 1 calc R . .
C41 C 0.3479(2) 0.07563(16) 0.18656(17) 0.0387(5) Uani 1 1 d . . .
C36 C 0.2014(3) 0.41986(19) 0.13291(19) 0.0490(6) Uani 1 1 d . . .
H36 H 0.2205 0.4854 0.1159 0.059 Uiso 1 1 calc R . .
C26 C 0.0427(3) -0.14262(19) 0.1032(2) 0.0591(7) Uani 1 1 d . . .
C46 C 0.5451(2) 0.1025(2) 0.3478(2) 0.0502(6) Uani 1 1 d . . .
H46 H 0.5275 0.1118 0.4028 0.060 Uiso 1 1 calc R . .
C27 C 0.1754(3) -0.1475(2) 0.1123(2) 0.0657(8) Uani 1 1 d . . .
H27 H 0.2406 -0.1652 0.0724 0.079 Uiso 1 1 calc R . .
C28 C 0.2148(3) -0.12717(19) 0.1784(2) 0.0560(7) Uani 1 1 d . . .
H28 H 0.3051 -0.1307 0.1828 0.067 Uiso 1 1 calc R . .
C31 C -0.0533(3) -0.1181(2) 0.1653(2) 0.0600(7) Uani 1 1 d . . .
H31 H -0.1439 -0.1161 0.1619 0.072 Uiso 1 1 calc R . .
C39 C 0.3717(4) 0.1141(3) 0.0063(2) 0.0687(8) Uani 1 1 d . . .
C25 C 0.0013(5) -0.1630(3) 0.0289(3) 0.0915(12) Uani 1 1 d . . .
H25A H -0.0277 -0.1035 -0.0190 0.137 Uiso 1 1 calc R . .
H25B H -0.0721 -0.2130 0.0613 0.137 Uiso 1 1 calc R . .
H25C H 0.0773 -0.1856 -0.0027 0.137 Uiso 1 1 calc R . .
O4 O 0.04689(19) -0.07518(15) 0.39168(12) 0.0590(5) Uani 1 1 d . . .
O1 O 0.2895(2) 0.38739(14) 0.85347(12) 0.0597(5) Uani 1 1 d . . .
O5 O 0.2822(2) -0.11672(13) 0.34669(15) 0.0614(5) Uani 1 1 d . . .
O2 O 0.4249(2) 0.35072(14) 0.72490(16) 0.0628(5) Uani 1 1 d . . .
N2 N 0.21328(18) 0.05287(13) 0.25197(13) 0.0379(4) Uani 1 1 d . . .
N1 N 0.38257(19) 0.52406(14) 0.68659(13) 0.0381(4) Uani 1 1 d . . .
C24 C 0.4364(3) 0.6636(2) 1.0415(2) 0.0629(8) Uani 1 1 d . . .
H24A H 0.4601 0.5961 1.0644 0.094 Uiso 1 1 calc R . .
H24B H 0.4227 0.6798 1.0940 0.094 Uiso 1 1 calc R . .
H24C H 0.5087 0.7064 0.9887 0.094 Uiso 1 1 calc R . .
C48 C 0.7672(3) 0.0992(3) 0.4281(3) 0.0800(10) Uani 1 1 d . . .
H48A H 0.7249 0.1586 0.4222 0.120 Uiso 1 1 calc R . .
H48B H 0.8532 0.0976 0.4442 0.120 Uiso 1 1 calc R . .
H48C H 0.7095 0.0428 0.4787 0.120 Uiso 1 1 calc R . .
H15A H 0.033(3) 0.643(2) 0.600(2) 0.068(9) Uiso 1 1 d . . .
H16A H 0.151(4) 0.731(3) 0.525(3) 0.110(14) Uiso 1 1 d . . .
H39A H 0.393(3) 0.057(3) -0.005(2) 0.083(11) Uiso 1 1 d . . .
H40A H 0.371(4) 0.180(3) -0.039(3) 0.092(12) Uiso 1 1 d . . .
O7 O 0.5554(11) 0.8561(8) 0.2083(6) 0.364(5) 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
S1 0.0483(4) 0.0381(3) 0.0385(3) -0.0095(3) -0.0177(3) -0.0027(2)
S2 0.0552(4) 0.0374(3) 0.0423(3) -0.0173(3) -0.0146(3) 0.0042(3)
O3 0.0583(11) 0.0617(11) 0.0517(10) -0.0383(9) -0.0194(8) 0.0073(8)
C18 0.0377(11) 0.0331(11) 0.0331(11) -0.0148(9) -0.0083(9) 0.0013(9)
C17 0.0367(11) 0.0357(11) 0.0319(11) -0.0147(9) -0.0056(9) -0.0010(9)
C21 0.0473(13) 0.0378(12) 0.0417(12) -0.0217(10) -0.0138(10) 0.0020(10)
C5 0.0507(14) 0.0349(12) 0.0394(12) -0.0169(10) -0.0039(10) -0.0046(10)
C16 0.0450(13) 0.0431(13) 0.0387(12) -0.0220(11) -0.0088(10) 0.0029(10)
C23 0.0391(12) 0.0494(14) 0.0468(13) -0.0272(11) -0.0161(10) 0.0092(10)
C22 0.0438(13) 0.0560(15) 0.0501(14) -0.0337(12) -0.0137(11) 0.0133(11)
C20 0.0375(12) 0.0583(15) 0.0481(14) -0.0290(12) -0.0145(10) 0.0030(10)
C4 0.0536(15) 0.0525(15) 0.0499(14) -0.0307(13) -0.0051(12) 0.0017(11)
C9 0.0400(12) 0.0495(14) 0.0324(11) -0.0199(10) -0.0012(9) 0.0051(10)
C6 0.0572(15) 0.0526(15) 0.0479(14) -0.0308(12) -0.0004(12) -0.0076(12)
C8 0.0479(13) 0.0550(15) 0.0358(12) -0.0263(11) -0.0056(10) 0.0046(11)
C19 0.0369(12) 0.0583(15) 0.0457(13) -0.0303(12) -0.0082(10) 0.0056(10)
C10 0.0542(15) 0.0536(15) 0.0411(13) -0.0203(12) -0.0140(11) 0.0084(12)
C11 0.0541(16) 0.0640(18) 0.0547(16) -0.0281(14) -0.0098(13) -0.0027(13)
C2 0.0551(15) 0.0383(13) 0.0604(16) -0.0209(12) -0.0128(13) -0.0023(11)
C7 0.0498(15) 0.0570(16) 0.0688(18) -0.0362(15) -0.0003(13) -0.0026(12)
C14 0.0444(14) 0.0659(18) 0.0475(15) -0.0118(13) -0.0105(12) 0.0063(12)
C3 0.0666(17) 0.0611(17) 0.0513(15) -0.0339(14) -0.0128(13) -0.0001(13)
C12 0.0598(17) 0.0538(16) 0.0566(17) -0.0165(14) 0.0055(14) -0.0098(13)
C15 0.0573(17) 0.0680(19) 0.0484(16) -0.0259(14) -0.0228(13) 0.0127(14)
C1 0.0681(19) 0.0656(19) 0.086(2) -0.0352(17) -0.0287(17) 0.0034(15)
C13 0.0599(18) 0.0578(18) 0.0597(18) 0.0033(14) -0.0071(14) 0.0014(14)
C42 0.0365(11) 0.0334(11) 0.0399(12) -0.0128(10) -0.0108(9) 0.0030(9)
C33 0.0305(11) 0.0402(12) 0.0436(12) -0.0201(10) -0.0127(9) 0.0069(9)
O6 0.0398(10) 0.0874(15) 0.0631(12) -0.0241(11) -0.0193(9) -0.0070(9)
C29 0.0481(13) 0.0304(11) 0.0417(13) -0.0107(10) -0.0133(10) -0.0020(9)
C43 0.0439(13) 0.0511(14) 0.0400(13) -0.0170(11) -0.0070(10) 0.0045(11)
C40 0.0481(14) 0.0455(14) 0.0470(14) -0.0203(11) -0.0136(11) 0.0022(11)
C30 0.0476(14) 0.0470(14) 0.0514(14) -0.0210(12) -0.0142(11) -0.0015(11)
C32 0.0379(12) 0.0407(13) 0.0510(14) -0.0196(11) -0.0184(10) 0.0030(10)
C34 0.0452(13) 0.0450(13) 0.0399(12) -0.0217(11) -0.0101(10) 0.0045(10)
C37 0.0553(15) 0.0558(15) 0.0496(14) -0.0326(13) -0.0143(12) 0.0020(12)
C44 0.0340(12) 0.0601(16) 0.0502(15) -0.0155(13) -0.0059(11) 0.0027(11)
C45 0.0372(12) 0.0460(14) 0.0458(14) -0.0094(11) -0.0146(10) -0.0046(10)
C35 0.0564(15) 0.0430(14) 0.0440(14) -0.0155(11) -0.0062(11) 0.0015(11)
C47 0.0345(12) 0.0591(15) 0.0526(15) -0.0300(13) -0.0099(10) 0.0041(11)
C38 0.0483(13) 0.0482(14) 0.0391(12) -0.0194(11) -0.0135(10) 0.0048(11)
C41 0.0404(12) 0.0331(11) 0.0412(13) -0.0156(10) -0.0119(10) 0.0039(9)
C36 0.0509(14) 0.0420(13) 0.0552(15) -0.0255(12) -0.0080(11) -0.0004(11)
C26 0.090(2) 0.0385(14) 0.0473(15) -0.0161(12) -0.0205(15) -0.0062(13)
C46 0.0433(13) 0.0623(16) 0.0524(15) -0.0312(13) -0.0143(11) 0.0002(11)
C27 0.084(2) 0.0518(17) 0.0624(18) -0.0338(15) -0.0036(16) -0.0007(15)
C28 0.0531(15) 0.0462(15) 0.0690(18) -0.0283(14) -0.0125(13) 0.0026(12)
C31 0.0604(17) 0.0583(17) 0.0634(18) -0.0238(14) -0.0276(14) -0.0042(13)
C39 0.084(2) 0.074(2) 0.0508(18) -0.0295(17) -0.0191(16) -0.0028(18)
C25 0.148(4) 0.074(2) 0.062(2) -0.0333(18) -0.036(2) -0.013(2)
O4 0.0626(11) 0.0673(12) 0.0357(9) -0.0164(9) -0.0046(8) -0.0149(9)
O1 0.0848(14) 0.0506(11) 0.0357(9) -0.0113(8) -0.0178(9) -0.0050(9)
O5 0.0635(12) 0.0447(10) 0.0681(12) -0.0105(9) -0.0381(10) 0.0060(8)
O2 0.0652(12) 0.0509(11) 0.0808(14) -0.0359(10) -0.0250(10) 0.0185(9)
N2 0.0342(9) 0.0371(10) 0.0407(10) -0.0148(8) -0.0135(8) 0.0013(8)
N1 0.0420(10) 0.0406(10) 0.0326(9) -0.0190(8) -0.0069(8) 0.0027(8)
C24 0.0640(17) 0.080(2) 0.0637(18) -0.0439(16) -0.0246(14) -0.0016(15)
C48 0.067(2) 0.105(3) 0.081(2) -0.046(2) -0.0334(17) -0.0091(18)
O7 0.433(14) 0.332(11) 0.285(10) -0.144(9) -0.027(9) 0.092(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
S1 O5 1.4248(18) . ?
S1 O4 1.4260(19) . ?
S1 N2 1.6567(19) . ?
S1 C29 1.759(2) . ?
S2 O1 1.4279(19) . ?
S2 O2 1.4288(19) . ?
S2 N1 1.6601(19) . ?
S2 C5 1.760(3) . ?
O3 C21 1.373(3) . ?
O3 C24 1.421(3) . ?
C18 C19 1.384(3) . ?
C18 C23 1.391(3) . ?
C18 C17 1.482(3) . ?
C17 C16 1.319(3) . ?
C17 N1 1.462(3) . ?
C21 C20 1.375(3) . ?
C21 C22 1.389(3) . ?
C5 C4 1.381(3) . ?
C5 C6 1.396(3) . ?
C16 C15 1.287(4) . ?
C23 C22 1.379(3) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C20 C19 1.386(3) . ?
C20 H20 0.9300 . ?
C4 C3 1.386(4) . ?
C4 H4 0.9300 . ?
C9 C14 1.381(4) . ?
C9 C10 1.385(3) . ?
C9 C8 1.499(3) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C8 N1 1.490(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C19 H19 0.9300 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9300 . ?
C2 C3 1.381(4) . ?
C2 C7 1.386(4) . ?
C2 C1 1.509(4) . ?
C7 H7 0.9300 . ?
C14 C13 1.387(4) . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C15 H15A 0.98(3) . ?
C15 H16A 0.97(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 H13 0.9300 . ?
C42 C47 1.387(3) . ?
C42 C43 1.393(3) . ?
C42 C41 1.477(3) . ?
C33 C34 1.387(3) . ?
C33 C38 1.389(3) . ?
C33 C32 1.501(3) . ?
O6 C45 1.368(3) . ?
O6 C48 1.417(4) . ?
C29 C30 1.383(3) . ?
C29 C28 1.392(4) . ?
C43 C44 1.376(3) . ?
C43 H43 0.9300 . ?
C40 C39 1.289(4) . ?
C40 C41 1.312(3) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C32 N2 1.487(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9300 . ?
C37 C36 1.371(4) . ?
C37 C38 1.382(3) . ?
C37 H37 0.9300 . ?
C44 C45 1.384(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(4) . ?
C35 C36 1.369(4) . ?
C35 H35 0.9300 . ?
C47 C46 1.388(3) . ?
C47 H47 0.9300 . ?
C38 H38 0.9300 . ?
C41 N2 1.455(3) . ?
C36 H36 0.9300 . ?
C26 C27 1.379(4) . ?
C26 C31 1.390(4) . ?
C26 C25 1.509(4) . ?
C46 H46 0.9300 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C31 H31 0.9300 . ?
C39 H39A 0.98(4) . ?
C39 H40A 0.92(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
O5 S1 O4 119.58(12) . . ?
O5 S1 N2 106.69(10) . . ?
O4 S1 N2 107.04(11) . . ?
O5 S1 C29 108.60(12) . . ?
O4 S1 C29 108.27(11) . . ?
N2 S1 C29 105.86(10) . . ?
O1 S2 O2 119.67(12) . . ?
O1 S2 N1 106.72(10) . . ?
O2 S2 N1 106.11(11) . . ?
O1 S2 C5 107.60(12) . . ?
O2 S2 C5 109.14(12) . . ?
N1 S2 C5 106.95(10) . . ?
C21 O3 C24 117.0(2) . . ?
C19 C18 C23 118.2(2) . . ?
C19 C18 C17 121.47(19) . . ?
C23 C18 C17 120.30(19) . . ?
C16 C17 N1 117.97(19) . . ?
C16 C17 C18 124.9(2) . . ?
N1 C17 C18 117.16(18) . . ?
O3 C21 C20 124.6(2) . . ?
O3 C21 C22 115.8(2) . . ?
C20 C21 C22 119.6(2) . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 S2 120.64(19) . . ?
C6 C5 S2 119.45(19) . . ?
C15 C16 C17 175.7(3) . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C14 C9 C10 118.1(2) . . ?
C14 C9 C8 121.1(2) . . ?
C10 C9 C8 120.8(2) . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C8 C9 110.50(18) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C18 C19 C20 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C3 C2 C7 118.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 121.4(3) . . ?
C2 C7 C6 121.9(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C14 C13 121.0(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C16 C15 H15A 123.3(19) . . ?
C16 C15 H16A 122(2) . . ?
H15A C15 H16A 114(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C47 C42 C43 117.5(2) . . ?
C47 C42 C41 121.2(2) . . ?
C43 C42 C41 121.3(2) . . ?
C34 C33 C38 118.1(2) . . ?
C34 C33 C32 120.5(2) . . ?
C38 C33 C32 121.4(2) . . ?
C45 O6 C48 118.3(2) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 S1 119.6(2) . . ?
C28 C29 S1 120.39(19) . . ?
C44 C43 C42 121.1(2) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C39 C40 C41 177.2(3) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N2 C32 C33 111.00(17) . . ?
N2 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N2 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C34 C35 121.2(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
O6 C45 C46 124.5(2) . . ?
O6 C45 C44 115.8(2) . . ?
C46 C45 C44 119.7(2) . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C42 C47 C46 121.7(2) . . ?
C42 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C37 C38 C33 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C41 N2 119.5(2) . . ?
C40 C41 C42 124.3(2) . . ?
N2 C41 C42 116.14(19) . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C27 C26 C31 117.7(3) . . ?
C27 C26 C25 121.9(3) . . ?
C31 C26 C25 120.4(3) . . ?
C45 C46 C47 119.6(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C31 C26 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C40 C39 H39A 112(2) . . ?
C40 C39 H40A 118(2) . . ?
H39A C39 H40A 129(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C41 N2 C32 116.07(17) . . ?
C41 N2 S1 115.33(14) . . ?
C32 N2 S1 115.46(14) . . ?
C17 N1 C8 115.34(18) . . ?
C17 N1 S2 113.42(14) . . ?
C8 N1 S2 116.22(15) . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.054