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

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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_cd212663

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 N2 O8 S'
_chemical_formula_weight         694.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   17.7927(14)
_cell_length_b                   11.1432(9)
_cell_length_c                   18.4952(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.033(2)
_cell_angle_gamma                90.00
_cell_volume                     3586.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5101
_cell_measurement_theta_min      4.293
_cell_measurement_theta_max      43.795

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.46317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21908
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.99
_reflns_number_total             13830
_reflns_number_gt                10632
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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^)+(0.0830P)^2^+0.1454P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13830
_refine_ls_number_parameters     979
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.035
_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
S1 S 0.70855(8) 0.51450(10) 0.62733(6) 0.0756(3) Uani 1 1 d . . .
S1' S 0.31398(5) 0.05454(7) 0.84220(5) 0.0475(2) Uani 1 1 d . . .
N1 N 0.67717(18) 0.6498(3) 0.59962(16) 0.0556(8) Uani 1 1 d . A .
N1' N 0.31579(16) 0.1915(2) 0.87666(14) 0.0440(6) Uani 1 1 d . B .
N2 N 0.72286(14) 1.0245(3) 0.72964(14) 0.0460(7) Uani 1 1 d . A .
N2' N 0.29305(14) 0.5982(2) 0.79408(14) 0.0428(6) Uani 1 1 d . B .
O1 O 0.79250(14) 0.8526(2) 0.77069(12) 0.0559(6) Uani 1 1 d . A .
O2 O 0.80694(16) 1.0717(4) 0.83626(18) 0.0973(12) Uani 1 1 d . A .
O3 O 0.69724(12) 1.1744(2) 0.80080(12) 0.0511(6) Uani 1 1 d . A .
O4 O 0.92749(16) 0.8460(3) 0.5742(2) 0.0833(9) Uani 1 1 d . A .
O5 O 0.53581(17) 0.7226(4) 0.62609(19) 0.1003(12) Uani 1 1 d . . .
O6 O 0.59447(15) 0.8169(3) 0.72889(15) 0.0764(9) Uani 1 1 d . . .
O7 O 0.6806(2) 0.4923(3) 0.69227(19) 0.0969(11) Uani 1 1 d . . .
O8 O 0.6904(2) 0.4382(3) 0.5654(2) 0.1085(12) Uani 1 1 d . . .
O1' O 0.21042(12) 0.4554(2) 0.72990(12) 0.0501(6) Uani 1 1 d . B .
O2' O 0.3381(3) 0.7670(4) 0.7517(2) 0.1322(18) Uani 1 1 d . B .
O3' O 0.24544(18) 0.6689(2) 0.68071(13) 0.0740(8) Uani 1 1 d . B .
O4' O 0.05620(14) 0.3612(3) 0.86050(16) 0.0708(8) Uani 1 1 d . B .
O5' O 0.45401(14) 0.2640(3) 0.84454(16) 0.0731(8) Uani 1 1 d . . .
O6' O 0.39247(13) 0.3860(3) 0.75548(13) 0.0613(7) Uani 1 1 d . . .
O7' O 0.36709(14) -0.0186(2) 0.89057(15) 0.0615(7) Uani 1 1 d . . .
O8' O 0.32244(17) 0.0712(2) 0.76815(14) 0.0671(7) Uani 1 1 d . . .
C1 C 0.6737(2) 0.7373(3) 0.65824(18) 0.0505(8) Uani 1 1 d . . .
H1 H 0.7024 0.7030 0.7046 0.061 Uiso 1 1 calc R A .
C2 C 0.71167(18) 0.8594(3) 0.64760(16) 0.0414(7) Uani 1 1 d . A .
C3 C 0.77915(18) 0.8394(3) 0.60582(16) 0.0407(7) Uani 1 1 d . . .
H3 H 0.8142 0.7800 0.6338 0.049 Uiso 1 1 calc R A .
C4 C 0.74411(18) 0.7849(3) 0.53213(17) 0.0432(7) Uani 1 1 d . A .
C5 C 0.69187(19) 0.6927(3) 0.53064(17) 0.0484(8) Uani 1 1 d . . .
C6 C 0.6549(2) 0.6408(4) 0.4650(2) 0.0649(11) Uani 1 1 d . A .
H6 H 0.6192 0.5798 0.4649 0.078 Uiso 1 1 calc R . .
C7 C 0.6717(2) 0.6803(5) 0.3998(2) 0.0707(12) Uani 1 1 d . . .
H7 H 0.6477 0.6451 0.3554 0.085 Uiso 1 1 calc R A .
C8 C 0.7229(3) 0.7703(5) 0.3996(2) 0.0695(12) Uani 1 1 d . A .
H8 H 0.7343 0.7957 0.3553 0.083 Uiso 1 1 calc R . .
C9 C 0.7584(2) 0.8248(4) 0.46544(18) 0.0538(9) Uani 1 1 d . . .
H9 H 0.7920 0.8885 0.4647 0.065 Uiso 1 1 calc R A .
C10 C 0.74845(18) 0.9075(3) 0.72406(17) 0.0440(8) Uani 1 1 d . . .
C11 C 0.66791(17) 1.0559(3) 0.66437(17) 0.0465(8) Uani 1 1 d . . .
C12 C 0.65895(17) 0.9598(3) 0.61557(17) 0.0433(7) Uani 1 1 d . A .
C13 C 0.60832(19) 0.9702(4) 0.54775(18) 0.0534(9) Uani 1 1 d . . .
H13 H 0.6015 0.9067 0.5144 0.064 Uiso 1 1 calc R A .
C14 C 0.5681(2) 1.0764(4) 0.5305(2) 0.0655(11) Uani 1 1 d . A .
H14 H 0.5323 1.0827 0.4862 0.079 Uiso 1 1 calc R . .
C15 C 0.5804(2) 1.1720(5) 0.5777(2) 0.0714(11) Uani 1 1 d . . .
H15 H 0.5549 1.2439 0.5637 0.086 Uiso 1 1 calc R A .
C16 C 0.6306(2) 1.1637(4) 0.6466(2) 0.0624(10) Uani 1 1 d . A .
H16 H 0.6385 1.2283 0.6791 0.075 Uiso 1 1 calc R . .
C17 C 0.82386(18) 0.9552(3) 0.6047(2) 0.0499(8) Uani 1 1 d . A .
H17A H 0.7955 1.0066 0.5661 0.060 Uiso 1 1 calc R . .
H17B H 0.8267 0.9961 0.6515 0.060 Uiso 1 1 calc R . .
C18 C 0.9047(2) 0.9400(4) 0.5919(2) 0.0527(9) Uani 1 1 d . . .
C19 C 0.95585(19) 1.0470(4) 0.6036(2) 0.0566(9) Uani 1 1 d . A .
C20 C 0.9394(3) 1.1501(5) 0.6371(3) 0.0871(14) Uani 1 1 d . . .
H20 H 0.8926 1.1566 0.6517 0.105 Uiso 1 1 calc R A .
C21 C 0.9910(3) 1.2461(5) 0.6501(4) 0.117(2) Uani 1 1 d . A .
H21 H 0.9799 1.3149 0.6744 0.140 Uiso 1 1 calc R . .
C22 C 1.0578(3) 1.2357(6) 0.6263(4) 0.115(2) Uani 1 1 d . . .
H22 H 1.0923 1.2994 0.6337 0.138 Uiso 1 1 calc R A .
C23 C 1.0758(3) 1.1349(7) 0.5919(4) 0.112(2) Uani 1 1 d . A .
H23 H 1.1221 1.1297 0.5762 0.134 Uiso 1 1 calc R . .
C24 C 1.0249(2) 1.0416(5) 0.5809(3) 0.0851(14) Uani 1 1 d . . .
H24 H 1.0371 0.9726 0.5574 0.102 Uiso 1 1 calc R A .
C25 C 0.5927(2) 0.7561(4) 0.6674(2) 0.0651(11) Uani 1 1 d . A .
C26 C 0.5148(11) 0.8697(17) 0.7331(8) 0.088(5) Uani 0.55 1 d PDU A 1
H26A H 0.4957 0.9233 0.6921 0.106 Uiso 0.55 1 calc PR A 1
H26B H 0.4773 0.8070 0.7346 0.106 Uiso 0.55 1 calc PR A 1
C27 C 0.5352(6) 0.9362(13) 0.8053(6) 0.116(4) Uani 0.65 1 d PDU A 1
H27A H 0.5604 0.8826 0.8434 0.175 Uiso 0.65 1 calc PR A 1
H27B H 0.4892 0.9669 0.8180 0.175 Uiso 0.65 1 calc PR A 1
H27C H 0.5690 1.0016 0.8006 0.175 Uiso 0.65 1 calc PR A 1
C26A C 0.5274(15) 0.8354(19) 0.7580(11) 0.088(6) Uani 0.45 1 d PDU A 2
H26C H 0.5356 0.8072 0.8087 0.106 Uiso 0.45 1 calc PR A 2
H26D H 0.4840 0.7927 0.7288 0.106 Uiso 0.45 1 calc PR A 2
C27A C 0.5128(14) 0.971(2) 0.7545(19) 0.143(9) Uani 0.35 1 d PDU A 2
H27D H 0.5510 1.0096 0.7329 0.214 Uiso 0.35 1 calc PR A 2
H27E H 0.5155 1.0011 0.8035 0.214 Uiso 0.35 1 calc PR A 2
H27F H 0.4627 0.9864 0.7248 0.214 Uiso 0.35 1 calc PR A 2
C28 C 0.74746(19) 1.0921(4) 0.79467(19) 0.0554(9) Uani 1 1 d . . .
C29 C 0.70988(19) 1.2540(4) 0.86673(18) 0.0536(9) Uani 1 1 d . . .
C30 C 0.7114(3) 1.1764(5) 0.9335(2) 0.0880(14) Uani 1 1 d . A .
H30A H 0.6686 1.1221 0.9240 0.132 Uiso 1 1 calc R . .
H30B H 0.7082 1.2261 0.9752 0.132 Uiso 1 1 calc R . .
H30C H 0.7585 1.1314 0.9441 0.132 Uiso 1 1 calc R . .
C31 C 0.6399(2) 1.3329(5) 0.8516(3) 0.0800(13) Uani 1 1 d . A .
H31A H 0.6396 1.3797 0.8080 0.120 Uiso 1 1 calc R . .
H31B H 0.6408 1.3856 0.8929 0.120 Uiso 1 1 calc R . .
H31C H 0.5945 1.2840 0.8444 0.120 Uiso 1 1 calc R . .
C32 C 0.7813(3) 1.3261(5) 0.8703(3) 0.0891(15) Uani 1 1 d . A .
H32A H 0.8248 1.2732 0.8759 0.134 Uiso 1 1 calc R . .
H32B H 0.7881 1.3798 0.9117 0.134 Uiso 1 1 calc R . .
H32C H 0.7771 1.3715 0.8255 0.134 Uiso 1 1 calc R . .
C33 C 0.8078(3) 0.5309(4) 0.6514(2) 0.0741(11) Uani 1 1 d U . .
C34 C 0.8431(3) 0.5619(4) 0.7221(2) 0.0794(11) Uani 1 1 d U . .
H34 H 0.8147 0.5634 0.7590 0.095 Uiso 1 1 calc R . .
C35 C 0.9201(3) 0.5910(5) 0.7390(3) 0.0968(14) Uani 1 1 d U . .
H35 H 0.9433 0.6109 0.7874 0.116 Uiso 1 1 calc R . .
C36 C 0.9623(3) 0.5907(6) 0.6861(4) 0.1073(15) Uani 1 1 d U . .
C37 C 0.9283(3) 0.5586(6) 0.6167(3) 0.1004(14) Uani 1 1 d U . .
H37 H 0.9578 0.5564 0.5807 0.121 Uiso 1 1 calc R . .
C38 C 0.8515(3) 0.5288(5) 0.5972(3) 0.0924(13) Uani 1 1 d U . .
H38 H 0.8293 0.5078 0.5487 0.111 Uiso 1 1 calc R . .
C39 C 1.0459(3) 0.6301(9) 0.7040(5) 0.156(3) Uani 1 1 d U . .
H39A H 1.0739 0.5821 0.7437 0.234 Uiso 1 1 calc R . .
H39B H 1.0488 0.7130 0.7184 0.234 Uiso 1 1 calc R . .
H39C H 1.0677 0.6201 0.6611 0.234 Uiso 1 1 calc R . .
C1' C 0.31664(18) 0.2913(3) 0.82537(17) 0.0413(7) Uani 1 1 d . . .
H1' H 0.2831 0.2693 0.7782 0.050 Uiso 1 1 calc R B .
C2' C 0.28509(16) 0.4091(3) 0.85170(16) 0.0365(7) Uani 1 1 d . B .
C3' C 0.21554(16) 0.3741(3) 0.88617(16) 0.0369(6) Uani 1 1 d . . .
H3' H 0.1825 0.3212 0.8508 0.044 Uiso 1 1 calc R B .
C4' C 0.24685(17) 0.3002(3) 0.95405(16) 0.0399(7) Uani 1 1 d . B .
C5' C 0.29859(17) 0.2110(3) 0.94783(16) 0.0399(7) Uani 1 1 d . . .
C6' C 0.3348(2) 0.1444(3) 1.00804(18) 0.0535(8) Uani 1 1 d . B .
H6' H 0.3704 0.0856 1.0031 0.064 Uiso 1 1 calc R . .
C7' C 0.3167(3) 0.1674(4) 1.0763(2) 0.0690(11) Uani 1 1 d . . .
H7' H 0.3398 0.1230 1.1175 0.083 Uiso 1 1 calc R B .
C8' C 0.2649(3) 0.2552(4) 1.0830(2) 0.0678(11) Uani 1 1 d . B .
H8' H 0.2528 0.2695 1.1287 0.081 Uiso 1 1 calc R . .
C9' C 0.2310(2) 0.3219(3) 1.02338(18) 0.0517(8) Uani 1 1 d . . .
H9' H 0.1968 0.3826 1.0291 0.062 Uiso 1 1 calc R B .
C10' C 0.25734(16) 0.4864(3) 0.78315(16) 0.0379(7) Uani 1 1 d . . .
C11' C 0.34713(17) 0.5985(3) 0.86451(17) 0.0394(7) Uani 1 1 d . . .
C12' C 0.34426(16) 0.4892(3) 0.89887(16) 0.0371(7) Uani 1 1 d . B .
C13' C 0.39542(17) 0.4669(3) 0.96518(18) 0.0467(8) Uani 1 1 d . . .
H13' H 0.3952 0.3932 0.9888 0.056 Uiso 1 1 calc R B .
C14' C 0.44665(19) 0.5554(4) 0.9956(2) 0.0582(9) Uani 1 1 d . B .
H14' H 0.4822 0.5406 1.0392 0.070 Uiso 1 1 calc R . .
C15' C 0.4454(2) 0.6648(4) 0.9620(2) 0.0624(10) Uani 1 1 d . . .
H15' H 0.4784 0.7250 0.9845 0.075 Uiso 1 1 calc R B .
C16' C 0.39617(18) 0.6880(3) 0.8949(2) 0.0532(8) Uani 1 1 d . B .
H16' H 0.3965 0.7617 0.8714 0.064 Uiso 1 1 calc R . .
C17' C 0.16664(17) 0.4812(3) 0.89931(19) 0.0455(8) Uani 1 1 d . B .
H17C H 0.1888 0.5173 0.9467 0.055 Uiso 1 1 calc R . .
H17D H 0.1670 0.5409 0.8612 0.055 Uiso 1 1 calc R . .
C18' C 0.08436(18) 0.4441(3) 0.89849(18) 0.0452(7) Uani 1 1 d . . .
C19' C 0.03691(17) 0.5142(3) 0.94069(19) 0.0468(8) Uani 1 1 d . B .
C20' C 0.0664(2) 0.5912(5) 0.9975(3) 0.0808(14) Uani 1 1 d . . .
H20' H 0.1193 0.6027 1.0103 0.097 Uiso 1 1 calc R B .
C21' C 0.0201(2) 0.6514(6) 1.0356(3) 0.1015(19) Uani 1 1 d . B .
H21' H 0.0416 0.7026 1.0741 0.122 Uiso 1 1 calc R . .
C22' C -0.0569(2) 0.6367(5) 1.0173(3) 0.0828(14) Uani 1 1 d . . .
H22' H -0.0886 0.6778 1.0431 0.099 Uiso 1 1 calc R B .
C23' C -0.0876(2) 0.5624(5) 0.9618(3) 0.0792(13) Uani 1 1 d . B .
H23' H -0.1407 0.5534 0.9486 0.095 Uiso 1 1 calc R . .
C24' C -0.04159(19) 0.4999(4) 0.9247(2) 0.0644(10) Uani 1 1 d . . .
H24' H -0.0638 0.4464 0.8878 0.077 Uiso 1 1 calc R B .
C25' C 0.3966(2) 0.3095(3) 0.81125(19) 0.0499(8) Uani 1 1 d . B .
C26' C 0.4651(10) 0.4021(14) 0.7345(9) 0.087(3) Uani 0.50 1 d PDU B 1
H26E H 0.4873 0.3246 0.7270 0.105 Uiso 0.50 1 calc PR B 1
H26F H 0.5005 0.4442 0.7732 0.105 Uiso 0.50 1 calc PR B 1
C27' C 0.4525(5) 0.4707(12) 0.6668(5) 0.115(3) Uani 0.60 1 d PDU B 1
H27G H 0.4134 0.4327 0.6304 0.173 Uiso 0.60 1 calc PR B 1
H27H H 0.4994 0.4747 0.6489 0.173 Uiso 0.60 1 calc PR B 1
H27I H 0.4363 0.5504 0.6761 0.173 Uiso 0.60 1 calc PR B 1
C26" C 0.4645(12) 0.4559(16) 0.7412(10) 0.097(3) Uani 0.50 1 d PDU B 2
H26G H 0.4514 0.5370 0.7241 0.116 Uiso 0.50 1 calc PR B 2
H26H H 0.5053 0.4584 0.7850 0.116 Uiso 0.50 1 calc PR B 2
C27" C 0.4847(8) 0.3831(17) 0.6846(9) 0.111(4) Uani 0.40 1 d PDU B 2
H27J H 0.4999 0.3050 0.7042 0.166 Uiso 0.40 1 calc PR B 2
H27K H 0.5265 0.4198 0.6673 0.166 Uiso 0.40 1 calc PR B 2
H27L H 0.4412 0.3757 0.6443 0.166 Uiso 0.40 1 calc PR B 2
C28' C 0.2936(2) 0.6877(3) 0.7414(2) 0.0526(8) Uani 1 1 d . . .
C29' C 0.2429(3) 0.7462(4) 0.6151(2) 0.0689(11) Uani 1 1 d D . .
C30' C 0.1596(6) 0.7007(10) 0.5660(5) 0.074(3) Uani 0.50 1 d PDU B 1
H30K H 0.1503 0.7385 0.5184 0.111 Uiso 0.50 1 calc PR B 1
H30L H 0.1194 0.7218 0.5911 0.111 Uiso 0.50 1 calc PR B 1
H30J H 0.1606 0.6152 0.5600 0.111 Uiso 0.50 1 calc PR B 1
C31' C 0.3036(7) 0.7012(12) 0.5801(6) 0.096(3) Uani 0.50 1 d PDU B 1
H31I H 0.3526 0.7123 0.6129 0.145 Uiso 0.50 1 calc PR B 1
H31L H 0.3027 0.7443 0.5350 0.145 Uiso 0.50 1 calc PR B 1
H31K H 0.2956 0.6173 0.5693 0.145 Uiso 0.50 1 calc PR B 1
C32' C 0.2370(14) 0.8766(13) 0.6271(16) 0.091(5) Uani 0.50 1 d PDU B 1
H32K H 0.2876 0.9105 0.6404 0.136 Uiso 0.50 1 calc PR B 1
H32G H 0.2101 0.8904 0.6663 0.136 Uiso 0.50 1 calc PR B 1
H32H H 0.2095 0.9137 0.5825 0.136 Uiso 0.50 1 calc PR B 1
C30" C 0.2098(9) 0.6804(13) 0.5509(6) 0.117(3) Uani 0.50 1 d PDU B 2
H30D H 0.2467 0.6239 0.5401 0.175 Uiso 0.50 1 calc PR B 2
H30E H 0.1951 0.7345 0.5100 0.175 Uiso 0.50 1 calc PR B 2
H30F H 0.1653 0.6383 0.5591 0.175 Uiso 0.50 1 calc PR B 2
C31" C 0.3280(7) 0.7848(15) 0.6077(7) 0.116(4) Uani 0.50 1 d PDU B 2
H31D H 0.3626 0.7187 0.6218 0.175 Uiso 0.50 1 calc PR B 2
H31E H 0.3447 0.8520 0.6395 0.175 Uiso 0.50 1 calc PR B 2
H31F H 0.3276 0.8068 0.5575 0.175 Uiso 0.50 1 calc PR B 2
C32" C 0.2057(13) 0.8596(14) 0.6328(16) 0.092(5) Uani 0.50 1 d PDU B 2
H32L H 0.2430 0.9086 0.6646 0.138 Uiso 0.50 1 calc PR B 2
H32I H 0.1646 0.8407 0.6572 0.138 Uiso 0.50 1 calc PR B 2
H32F H 0.1856 0.9025 0.5878 0.138 Uiso 0.50 1 calc PR B 2
C33' C 0.2216(2) 0.0020(4) 0.8424(2) 0.0564(8) Uani 1 1 d U . .
C34' C 0.1594(2) 0.0527(5) 0.7966(3) 0.0809(11) Uani 1 1 d U . .
H34' H 0.1660 0.1135 0.7641 0.097 Uiso 1 1 calc R . .
C35' C 0.0857(3) 0.0119(6) 0.7993(3) 0.0991(14) Uani 1 1 d U . .
H35' H 0.0433 0.0485 0.7696 0.119 Uiso 1 1 calc R . .
C36' C 0.0746(3) -0.0801(6) 0.8444(3) 0.0971(13) Uani 1 1 d U . .
C37' C 0.1378(3) -0.1300(6) 0.8884(3) 0.0971(13) Uani 1 1 d U . .
H37' H 0.1312 -0.1930 0.9194 0.116 Uiso 1 1 calc R . .
C38' C 0.2108(3) -0.0908(5) 0.8888(3) 0.0797(11) Uani 1 1 d U . .
H38' H 0.2527 -0.1262 0.9199 0.096 Uiso 1 1 calc R . .
C39' C -0.0064(3) -0.1211(8) 0.8456(5) 0.143(2) Uani 1 1 d U . .
H39D H -0.0369 -0.1201 0.7963 0.215 Uiso 1 1 calc R . .
H39E H -0.0286 -0.0681 0.8763 0.215 Uiso 1 1 calc R . .
H39F H -0.0049 -0.2012 0.8651 0.215 Uiso 1 1 calc R . .

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 0.1151(9) 0.0443(6) 0.0662(6) 0.0035(5) 0.0162(6) -0.0220(6)
S1' 0.0649(5) 0.0336(4) 0.0477(4) -0.0029(4) 0.0201(4) 0.0044(4)
N1 0.0699(18) 0.0509(19) 0.0480(16) -0.0029(14) 0.0168(14) -0.0134(15)
N1' 0.0625(16) 0.0322(14) 0.0413(14) 0.0010(11) 0.0201(12) 0.0006(13)
N2 0.0439(13) 0.0524(18) 0.0391(14) -0.0046(12) 0.0026(11) -0.0007(12)
N2' 0.0433(14) 0.0390(15) 0.0451(14) 0.0049(12) 0.0066(11) -0.0027(12)
O1 0.0609(14) 0.0626(17) 0.0401(12) 0.0070(12) 0.0015(11) -0.0006(12)
O2 0.0682(17) 0.114(3) 0.091(2) -0.047(2) -0.0287(16) 0.0329(18)
O3 0.0461(12) 0.0584(15) 0.0454(12) -0.0115(11) 0.0018(10) -0.0002(12)
O4 0.0570(16) 0.068(2) 0.132(3) -0.016(2) 0.0359(17) -0.0018(15)
O5 0.0663(17) 0.135(3) 0.102(2) -0.043(2) 0.0235(17) -0.041(2)
O6 0.0622(16) 0.103(2) 0.0725(17) -0.0240(17) 0.0345(14) -0.0268(16)
O7 0.135(3) 0.072(2) 0.088(2) 0.0254(18) 0.034(2) -0.030(2)
O8 0.170(4) 0.0533(19) 0.094(2) -0.0140(18) 0.010(2) -0.023(2)
O1' 0.0496(12) 0.0466(14) 0.0499(12) 0.0013(11) 0.0009(10) -0.0042(11)
O2' 0.154(3) 0.113(3) 0.100(2) 0.058(2) -0.042(2) -0.080(3)
O3' 0.117(2) 0.0479(16) 0.0459(14) 0.0092(12) -0.0087(14) -0.0168(15)
O4' 0.0490(13) 0.078(2) 0.0867(19) -0.0356(17) 0.0165(13) -0.0084(14)
O5' 0.0503(14) 0.087(2) 0.0858(18) 0.0258(16) 0.0240(13) 0.0191(15)
O6' 0.0495(13) 0.0834(19) 0.0555(14) 0.0228(14) 0.0210(11) 0.0009(13)
O7' 0.0694(15) 0.0391(14) 0.0751(16) -0.0012(12) 0.0128(13) 0.0122(12)
O8' 0.112(2) 0.0430(15) 0.0564(14) -0.0060(12) 0.0398(14) 0.0020(14)
C1 0.060(2) 0.054(2) 0.0381(16) 0.0031(16) 0.0116(15) -0.0164(17)
C2 0.0453(17) 0.0451(19) 0.0346(15) -0.0001(14) 0.0104(13) -0.0063(15)
C3 0.0457(17) 0.0385(18) 0.0397(16) 0.0046(13) 0.0130(13) -0.0013(14)
C4 0.0435(16) 0.047(2) 0.0403(16) 0.0050(14) 0.0112(13) 0.0066(15)
C5 0.0557(19) 0.048(2) 0.0417(17) -0.0010(15) 0.0119(14) 0.0041(16)
C6 0.065(2) 0.073(3) 0.054(2) -0.016(2) 0.0052(18) 0.002(2)
C7 0.075(3) 0.092(3) 0.041(2) -0.014(2) 0.0038(18) 0.010(3)
C8 0.077(3) 0.095(4) 0.040(2) 0.008(2) 0.0198(18) 0.022(3)
C9 0.065(2) 0.057(2) 0.0426(18) 0.0080(16) 0.0182(16) 0.0098(18)
C10 0.0427(16) 0.052(2) 0.0375(16) -0.0001(15) 0.0100(14) -0.0075(15)
C11 0.0450(16) 0.053(2) 0.0419(16) -0.0010(16) 0.0097(13) -0.0002(16)
C12 0.0385(16) 0.054(2) 0.0388(16) -0.0003(15) 0.0119(13) -0.0012(15)
C13 0.0512(19) 0.067(2) 0.0410(17) -0.0040(17) 0.0062(15) -0.0021(18)
C14 0.057(2) 0.086(3) 0.048(2) 0.006(2) -0.0001(16) 0.013(2)
C15 0.075(2) 0.077(3) 0.058(2) 0.009(2) 0.0043(19) 0.020(2)
C16 0.068(2) 0.061(3) 0.056(2) -0.0025(19) 0.0063(18) 0.014(2)
C17 0.0484(18) 0.052(2) 0.0535(19) 0.0043(17) 0.0192(15) -0.0026(16)
C18 0.0464(18) 0.057(2) 0.055(2) 0.0048(18) 0.0133(15) -0.0024(17)
C19 0.0498(19) 0.057(2) 0.061(2) 0.0155(19) 0.0069(16) -0.0070(18)
C20 0.062(2) 0.066(3) 0.132(4) -0.003(3) 0.018(3) -0.009(2)
C21 0.089(4) 0.066(3) 0.187(6) -0.013(4) 0.012(4) -0.021(3)
C22 0.075(3) 0.091(4) 0.171(6) 0.020(5) 0.010(4) -0.042(3)
C23 0.080(3) 0.114(5) 0.152(5) -0.013(4) 0.049(3) -0.038(4)
C24 0.066(2) 0.096(4) 0.098(3) -0.001(3) 0.027(2) -0.018(3)
C25 0.069(2) 0.070(3) 0.060(2) -0.006(2) 0.024(2) -0.030(2)
C26 0.064(9) 0.108(11) 0.106(11) -0.010(8) 0.048(8) -0.026(8)
C27 0.097(7) 0.157(10) 0.106(7) -0.043(7) 0.047(6) -0.001(7)
C26A 0.061(8) 0.124(14) 0.086(10) 0.001(9) 0.033(8) -0.001(9)
C27A 0.107(13) 0.148(17) 0.195(18) 0.002(16) 0.080(14) 0.006(12)
C28 0.0429(17) 0.066(3) 0.055(2) -0.0149(18) 0.0051(16) -0.0010(17)
C29 0.0537(19) 0.060(2) 0.0435(17) -0.0136(17) 0.0017(15) -0.0044(18)
C30 0.124(4) 0.088(4) 0.054(2) -0.002(2) 0.025(2) 0.002(3)
C31 0.077(3) 0.078(3) 0.081(3) -0.020(3) 0.007(2) 0.009(2)
C32 0.079(3) 0.072(3) 0.112(4) -0.018(3) 0.010(3) -0.030(3)
C33 0.108(3) 0.055(2) 0.063(2) 0.0137(18) 0.024(2) 0.016(2)
C34 0.101(3) 0.068(2) 0.070(2) 0.020(2) 0.019(2) 0.016(2)
C35 0.105(3) 0.085(3) 0.095(3) 0.030(2) 0.010(2) 0.022(3)
C36 0.097(3) 0.111(3) 0.113(3) 0.032(3) 0.018(2) 0.039(3)
C37 0.102(3) 0.105(3) 0.102(3) 0.018(3) 0.039(2) 0.040(3)
C38 0.115(3) 0.086(3) 0.079(2) 0.006(2) 0.027(2) 0.033(3)
C39 0.095(4) 0.180(7) 0.186(6) 0.043(6) 0.016(4) 0.035(4)
C1' 0.0479(17) 0.0377(18) 0.0407(16) -0.0001(14) 0.0145(14) -0.0005(13)
C2' 0.0373(15) 0.0335(16) 0.0396(15) 0.0005(13) 0.0100(12) 0.0003(13)
C3' 0.0358(14) 0.0335(16) 0.0436(16) -0.0077(13) 0.0132(12) -0.0050(13)
C4' 0.0443(16) 0.0380(18) 0.0406(16) -0.0058(14) 0.0165(13) -0.0124(14)
C5' 0.0501(17) 0.0341(17) 0.0387(16) -0.0026(13) 0.0164(13) -0.0077(14)
C6' 0.072(2) 0.045(2) 0.0453(18) 0.0059(16) 0.0146(16) 0.0005(17)
C7' 0.105(3) 0.061(3) 0.0405(19) 0.0073(19) 0.014(2) 0.002(2)
C8' 0.102(3) 0.068(3) 0.0408(18) -0.0041(19) 0.032(2) -0.009(3)
C9' 0.064(2) 0.048(2) 0.0498(19) -0.0082(17) 0.0281(16) -0.0044(17)
C10' 0.0382(15) 0.0358(18) 0.0398(15) -0.0024(13) 0.0086(13) -0.0016(13)
C11' 0.0376(15) 0.0390(17) 0.0426(16) -0.0009(14) 0.0107(13) -0.0020(13)
C12' 0.0382(15) 0.0345(17) 0.0403(15) -0.0045(13) 0.0120(12) -0.0015(13)
C13' 0.0462(17) 0.0453(19) 0.0470(17) 0.0023(15) 0.0059(14) -0.0016(15)
C14' 0.0482(18) 0.068(2) 0.0525(19) 0.0001(19) -0.0031(15) -0.0089(19)
C15' 0.061(2) 0.058(3) 0.065(2) -0.008(2) 0.0041(18) -0.0186(19)
C16' 0.0536(19) 0.0414(19) 0.064(2) 0.0025(17) 0.0111(17) -0.0078(16)
C17' 0.0422(16) 0.0404(19) 0.0575(19) -0.0063(15) 0.0188(14) -0.0010(14)
C18' 0.0410(17) 0.0413(19) 0.0527(18) -0.0035(16) 0.0081(14) -0.0003(14)
C19' 0.0366(15) 0.048(2) 0.0575(19) 0.0004(16) 0.0136(14) 0.0016(14)
C20' 0.045(2) 0.098(4) 0.101(3) -0.042(3) 0.020(2) -0.001(2)
C21' 0.063(3) 0.109(5) 0.132(4) -0.062(4) 0.021(3) 0.004(3)
C22' 0.058(2) 0.081(3) 0.117(4) -0.025(3) 0.034(2) 0.010(2)
C23' 0.0395(19) 0.079(3) 0.124(4) -0.022(3) 0.028(2) 0.000(2)
C24' 0.0420(18) 0.064(3) 0.089(3) -0.016(2) 0.0159(18) -0.0078(18)
C25' 0.0487(19) 0.052(2) 0.0525(19) 0.0005(17) 0.0191(16) 0.0070(16)
C26' 0.061(3) 0.123(9) 0.090(4) 0.049(6) 0.044(3) 0.002(7)
C27' 0.092(5) 0.142(8) 0.118(5) 0.052(6) 0.038(4) -0.006(5)
C26" 0.068(4) 0.135(9) 0.097(4) 0.044(6) 0.039(4) 0.019(7)
C27" 0.083(6) 0.134(9) 0.119(6) 0.036(7) 0.028(5) 0.003(7)
C28' 0.061(2) 0.0396(19) 0.055(2) 0.0064(16) 0.0095(17) -0.0074(18)
C29' 0.107(3) 0.049(2) 0.048(2) 0.0098(18) 0.010(2) 0.007(2)
C30' 0.102(7) 0.075(6) 0.040(4) 0.009(4) 0.003(4) -0.002(6)
C31' 0.140(7) 0.100(7) 0.059(5) 0.007(5) 0.041(5) 0.000(6)
C32' 0.144(17) 0.061(6) 0.068(6) 0.017(5) 0.025(11) -0.003(8)
C30" 0.175(8) 0.098(6) 0.066(5) 0.007(5) 0.001(6) -0.009(7)
C31" 0.147(9) 0.128(9) 0.082(7) 0.042(6) 0.042(6) 0.010(8)
C32" 0.127(17) 0.070(7) 0.079(7) 0.030(6) 0.021(11) 0.012(8)
C33' 0.0691(19) 0.0475(18) 0.0521(18) -0.0071(15) 0.0115(16) -0.0044(17)
C34' 0.073(2) 0.074(2) 0.083(2) 0.005(2) -0.0126(19) -0.007(2)
C35' 0.074(2) 0.098(3) 0.109(3) -0.009(3) -0.017(2) -0.006(2)
C36' 0.079(2) 0.094(3) 0.117(3) -0.018(3) 0.017(2) -0.023(2)
C37' 0.089(3) 0.095(3) 0.112(3) 0.010(3) 0.030(2) -0.027(2)
C38' 0.077(2) 0.077(3) 0.085(2) 0.017(2) 0.017(2) -0.014(2)
C39' 0.094(4) 0.140(6) 0.193(6) -0.035(5) 0.025(4) -0.042(4)

_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 O8 1.409(4) . ?
S1 O7 1.414(3) . ?
S1 N1 1.651(3) . ?
S1 C33 1.739(5) . ?
S1' O7' 1.416(3) . ?
S1' O8' 1.421(3) . ?
S1' N1' 1.652(3) . ?
S1' C33' 1.746(4) . ?
N1 C5 1.437(4) . ?
N1 C1 1.469(5) . ?
N1' C5' 1.429(4) . ?
N1' C1' 1.464(4) . ?
N2 C10 1.392(5) . ?
N2 C28 1.410(4) . ?
N2 C11 1.430(4) . ?
N2' C10' 1.394(4) . ?
N2' C28' 1.396(4) . ?
N2' C11' 1.449(4) . ?
O1 C10 1.204(4) . ?
O2 C28 1.193(4) . ?
O3 C28 1.301(4) . ?
O3 C29 1.487(4) . ?
O4 C18 1.193(5) . ?
O5 C25 1.194(4) . ?
O6 C25 1.319(5) . ?
O6 C26A 1.42(3) . ?
O6 C26 1.55(2) . ?
O1' C10' 1.202(3) . ?
O2' C28' 1.176(5) . ?
O3' C28' 1.279(4) . ?
O3' C29' 1.481(5) . ?
O4' C18' 1.205(4) . ?
O5' C25' 1.191(4) . ?
O6' C25' 1.329(4) . ?
O6' C26' 1.437(17) . ?
O6' C26" 1.57(2) . ?
C1 C25 1.501(5) . ?
C1 C2 1.550(5) . ?
C1 H1 0.9800 . ?
C2 C12 1.500(5) . ?
C2 C10 1.526(4) . ?
C2 C3 1.573(4) . ?
C3 C4 1.504(4) . ?
C3 C17 1.518(5) . ?
C3 H3 0.9800 . ?
C4 C5 1.382(5) . ?
C4 C9 1.383(5) . ?
C5 C6 1.382(5) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.356(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C16 1.378(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.388(4) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.516(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.488(5) . ?
C19 C20 1.366(7) . ?
C19 C24 1.381(6) . ?
C20 C21 1.398(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.355(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.504(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26A C27A 1.529(19) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C29 C32 1.494(6) . ?
C29 C31 1.502(6) . ?
C29 C30 1.504(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.370(6) . ?
C33 C38 1.392(7) . ?
C34 C35 1.380(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.351(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.349(8) . ?
C36 C39 1.519(9) . ?
C37 C38 1.380(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C1' C25' 1.512(5) . ?
C1' C2' 1.546(4) . ?
C1' H1' 0.9800 . ?
C2' C12' 1.511(4) . ?
C2' C10' 1.527(4) . ?
C2' C3' 1.555(4) . ?
C3' C4' 1.507(4) . ?
C3' C17' 1.526(4) . ?
C3' H3' 0.9800 . ?
C4' C5' 1.376(5) . ?
C4' C9' 1.391(4) . ?
C5' C6' 1.381(5) . ?
C6' C7' 1.390(5) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.366(6) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.362(6) . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C11' C16' 1.366(5) . ?
C11' C12' 1.380(4) . ?
C12' C13' 1.389(4) . ?
C13' C14' 1.381(5) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.367(6) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.386(5) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
C17' C18' 1.518(4) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C19' 1.486(5) . ?
C19' C20' 1.373(5) . ?
C19' C24' 1.375(5) . ?
C20' C21' 1.368(6) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.351(6) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.343(6) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.364(6) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C26' C27' 1.444(14) . ?
C26' H26E 0.9700 . ?
C26' H26F 0.9700 . ?
C27' H27G 0.9600 . ?
C27' H27H 0.9600 . ?
C27' H27I 0.9600 . ?
C26" C27" 1.428(17) . ?
C26" H26G 0.9700 . ?
C26" H26H 0.9700 . ?
C27" H27J 0.9600 . ?
C27" H27K 0.9600 . ?
C27" H27L 0.9600 . ?
C29' C30" 1.414(11) . ?
C29' C31' 1.460(11) . ?
C29' C32' 1.477(15) . ?
C29' C32" 1.494(16) . ?
C29' C31" 1.607(12) . ?
C29' C30' 1.648(10) . ?
C30' H30K 0.9600 . ?
C30' H30L 0.9600 . ?
C30' H30J 0.9600 . ?
C31' H31I 0.9600 . ?
C31' H31L 0.9600 . ?
C31' H31K 0.9600 . ?
C32' H32K 0.9600 . ?
C32' H32G 0.9600 . ?
C32' H32H 0.9600 . ?
C30" H30D 0.9600 . ?
C30" H30E 0.9600 . ?
C30" H30F 0.9600 . ?
C31" H31D 0.9600 . ?
C31" H31E 0.9600 . ?
C31" H31F 0.9600 . ?
C32" H32L 0.9600 . ?
C32" H32I 0.9600 . ?
C32" H32F 0.9600 . ?
C33' C34' 1.367(5) . ?
C33' C38' 1.382(6) . ?
C34' C35' 1.397(7) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.362(8) . ?
C35' H35' 0.9300 . ?
C36' C37' 1.362(8) . ?
C36' C39' 1.516(8) . ?
C37' C38' 1.368(6) . ?
C37' H37' 0.9300 . ?
C38' H38' 0.9300 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 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
O8 S1 O7 121.6(2) . . ?
O8 S1 N1 107.1(2) . . ?
O7 S1 N1 105.5(2) . . ?
O8 S1 C33 108.7(2) . . ?
O7 S1 C33 108.6(2) . . ?
N1 S1 C33 104.06(18) . . ?
O7' S1' O8' 119.56(17) . . ?
O7' S1' N1' 109.36(15) . . ?
O8' S1' N1' 104.69(15) . . ?
O7' S1' C33' 108.09(18) . . ?
O8' S1' C33' 109.57(18) . . ?
N1' S1' C33' 104.57(16) . . ?
C5 N1 C1 118.5(3) . . ?
C5 N1 S1 117.8(2) . . ?
C1 N1 S1 116.1(2) . . ?
C5' N1' C1' 121.0(3) . . ?
C5' N1' S1' 120.3(2) . . ?
C1' N1' S1' 117.0(2) . . ?
C10 N2 C28 121.1(3) . . ?
C10 N2 C11 110.1(3) . . ?
C28 N2 C11 128.7(3) . . ?
C10' N2' C28' 127.3(3) . . ?
C10' N2' C11' 109.2(2) . . ?
C28' N2' C11' 121.7(3) . . ?
C28 O3 C29 120.2(2) . . ?
C25 O6 C26A 122.0(10) . . ?
C25 O6 C26 112.4(6) . . ?
C26A O6 C26 22.9(10) . . ?
C28' O3' C29' 121.6(3) . . ?
C25' O6' C26' 112.5(6) . . ?
C25' O6' C26" 122.3(7) . . ?
C26' O6' C26" 23.0(9) . . ?
N1 C1 C25 111.4(3) . . ?
N1 C1 C2 113.8(3) . . ?
C25 C1 C2 110.2(3) . . ?
N1 C1 H1 107.0 . . ?
C25 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
C12 C2 C10 102.5(3) . . ?
C12 C2 C1 116.8(3) . . ?
C10 C2 C1 107.7(2) . . ?
C12 C2 C3 113.0(2) . . ?
C10 C2 C3 106.3(2) . . ?
C1 C2 C3 109.6(3) . . ?
C4 C3 C17 116.7(3) . . ?
C4 C3 C2 106.7(2) . . ?
C17 C3 C2 110.0(3) . . ?
C4 C3 H3 107.7 . . ?
C17 C3 H3 107.7 . . ?
C2 C3 H3 107.7 . . ?
C5 C4 C9 118.0(3) . . ?
C5 C4 C3 117.9(3) . . ?
C9 C4 C3 124.1(3) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 N1 118.4(3) . . ?
C6 C5 N1 120.0(3) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.4(4) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O1 C10 N2 126.6(3) . . ?
O1 C10 C2 125.1(3) . . ?
N2 C10 C2 108.3(3) . . ?
C16 C11 C12 122.2(3) . . ?
C16 C11 N2 128.7(3) . . ?
C12 C11 N2 109.0(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 C2 130.8(3) . . ?
C11 C12 C2 109.9(3) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.3(4) . . ?
C11 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C3 115.1(3) . . ?
C18 C17 H17A 108.5 . . ?
C3 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C3 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
O4 C18 C19 120.7(3) . . ?
O4 C18 C17 121.9(3) . . ?
C19 C18 C17 117.3(3) . . ?
C20 C19 C24 117.6(4) . . ?
C20 C19 C18 123.9(4) . . ?
C24 C19 C18 118.5(4) . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 117.9(6) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C19 121.7(6) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
O5 C25 O6 125.2(4) . . ?
O5 C25 C1 126.2(4) . . ?
O6 C25 C1 108.5(3) . . ?
C27 C26 O6 100.2(11) . . ?
C27 C26 H26A 111.7 . . ?
O6 C26 H26A 111.7 . . ?
C27 C26 H26B 111.7 . . ?
O6 C26 H26B 111.7 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26A C27A 106.0(18) . . ?
O6 C26A H26C 110.5 . . ?
C27A C26A H26C 110.5 . . ?
O6 C26A H26D 110.5 . . ?
C27A C26A H26D 110.5 . . ?
H26C C26A H26D 108.7 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O2 C28 O3 127.7(3) . . ?
O2 C28 N2 121.6(3) . . ?
O3 C28 N2 110.7(3) . . ?
O3 C29 C32 109.8(3) . . ?
O3 C29 C31 102.6(3) . . ?
C32 C29 C31 111.0(4) . . ?
O3 C29 C30 107.7(3) . . ?
C32 C29 C30 113.8(4) . . ?
C31 C29 C30 111.2(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.6(5) . . ?
C34 C33 S1 120.6(4) . . ?
C38 C33 S1 120.2(4) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 118.9(6) . . ?
C37 C36 C39 120.5(6) . . ?
C35 C36 C39 120.5(6) . . ?
C36 C37 C38 122.4(6) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C33 118.6(5) . . ?
C37 C38 H38 120.7 . . ?
C33 C38 H38 120.7 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1' C1' C25' 110.5(3) . . ?
N1' C1' C2' 112.8(2) . . ?
C25' C1' C2' 110.9(3) . . ?
N1' C1' H1' 107.4 . . ?
C25' C1' H1' 107.4 . . ?
C2' C1' H1' 107.4 . . ?
C12' C2' C10' 102.3(2) . . ?
C12' C2' C1' 115.3(2) . . ?
C10' C2' C1' 107.0(2) . . ?
C12' C2' C3' 115.5(2) . . ?
C10' C2' C3' 109.6(2) . . ?
C1' C2' C3' 106.7(2) . . ?
C4' C3' C17' 114.7(2) . . ?
C4' C3' C2' 106.9(2) . . ?
C17' C3' C2' 113.4(3) . . ?
C4' C3' H3' 107.1 . . ?
C17' C3' H3' 107.1 . . ?
C2' C3' H3' 107.1 . . ?
C5' C4' C9' 118.1(3) . . ?
C5' C4' C3' 117.5(3) . . ?
C9' C4' C3' 124.2(3) . . ?
C4' C5' C6' 121.9(3) . . ?
C4' C5' N1' 117.5(3) . . ?
C6' C5' N1' 120.5(3) . . ?
C5' C6' C7' 118.4(4) . . ?
C5' C6' H6' 120.8 . . ?
C7' C6' H6' 120.8 . . ?
C8' C7' C6' 120.2(4) . . ?
C8' C7' H7' 119.9 . . ?
C6' C7' H7' 119.9 . . ?
C9' C8' C7' 120.7(3) . . ?
C9' C8' H8' 119.6 . . ?
C7' C8' H8' 119.6 . . ?
C8' C9' C4' 120.7(4) . . ?
C8' C9' H9' 119.7 . . ?
C4' C9' H9' 119.7 . . ?
O1' C10' N2' 126.4(3) . . ?
O1' C10' C2' 124.6(3) . . ?
N2' C10' C2' 109.0(2) . . ?
C16' C11' C12' 122.4(3) . . ?
C16' C11' N2' 128.2(3) . . ?
C12' C11' N2' 109.3(3) . . ?
C11' C12' C13' 119.0(3) . . ?
C11' C12' C2' 110.1(2) . . ?
C13' C12' C2' 130.9(3) . . ?
C14' C13' C12' 119.2(3) . . ?
C14' C13' H13' 120.4 . . ?
C12' C13' H13' 120.4 . . ?
C15' C14' C13' 120.3(3) . . ?
C15' C14' H14' 119.8 . . ?
C13' C14' H14' 119.8 . . ?
C14' C15' C16' 121.4(3) . . ?
C14' C15' H15' 119.3 . . ?
C16' C15' H15' 119.3 . . ?
C11' C16' C15' 117.6(3) . . ?
C11' C16' H16' 121.2 . . ?
C15' C16' H16' 121.2 . . ?
C18' C17' C3' 111.5(3) . . ?
C18' C17' H17C 109.3 . . ?
C3' C17' H17C 109.3 . . ?
C18' C17' H17D 109.3 . . ?
C3' C17' H17D 109.3 . . ?
H17C C17' H17D 108.0 . . ?
O4' C18' C19' 119.8(3) . . ?
O4' C18' C17' 119.8(3) . . ?
C19' C18' C17' 120.3(3) . . ?
C20' C19' C24' 116.5(3) . . ?
C20' C19' C18' 124.2(3) . . ?
C24' C19' C18' 119.3(3) . . ?
C21' C20' C19' 121.7(4) . . ?
C21' C20' H20' 119.2 . . ?
C19' C20' H20' 119.2 . . ?
C22' C21' C20' 120.0(5) . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C23' C22' C21' 119.7(4) . . ?
C23' C22' H22' 120.1 . . ?
C21' C22' H22' 120.1 . . ?
C22' C23' C24' 120.6(3) . . ?
C22' C23' H23' 119.7 . . ?
C24' C23' H23' 119.7 . . ?
C23' C24' C19' 121.5(4) . . ?
C23' C24' H24' 119.3 . . ?
C19' C24' H24' 119.3 . . ?
O5' C25' O6' 125.3(3) . . ?
O5' C25' C1' 126.2(3) . . ?
O6' C25' C1' 108.6(3) . . ?
O6' C26' C27' 108.3(12) . . ?
O6' C26' H26E 110.0 . . ?
C27' C26' H26E 110.0 . . ?
O6' C26' H26F 110.0 . . ?
C27' C26' H26F 110.0 . . ?
H26E C26' H26F 108.4 . . ?
C27" C26" O6' 100.4(14) . . ?
C27" C26" H26G 111.7 . . ?
O6' C26" H26G 111.7 . . ?
C27" C26" H26H 111.7 . . ?
O6' C26" H26H 111.7 . . ?
H26G C26" H26H 109.5 . . ?
C26" C27" H27J 109.5 . . ?
C26" C27" H27K 109.5 . . ?
H27J C27" H27K 109.5 . . ?
C26" C27" H27L 109.5 . . ?
H27J C27" H27L 109.5 . . ?
H27K C27" H27L 109.5 . . ?
O2' C28' O3' 124.9(4) . . ?
O2' C28' N2' 121.7(3) . . ?
O3' C28' N2' 113.3(3) . . ?
C30" C29' C31' 70.5(8) . . ?
C30" C29' C32' 127.3(14) . . ?
C31' C29' C32' 119.2(9) . . ?
C30" C29' O3' 108.8(6) . . ?
C31' C29' O3' 105.3(5) . . ?
C32' C29' O3' 116.1(11) . . ?
C30" C29' C32" 119.8(14) . . ?
C31' C29' C32" 142.2(9) . . ?
C32' C29' C32" 24.0(12) . . ?
O3' C29' C32" 104.6(10) . . ?
C30" C29' C31" 107.6(9) . . ?
C31' C29' C31" 42.0(7) . . ?
C32' C29' C31" 81.2(10) . . ?
O3' C29' C31" 110.9(5) . . ?
C32" C29' C31" 105.1(10) . . ?
C30" C29' C30' 37.8(6) . . ?
C31' C29' C30' 108.3(7) . . ?
C32' C29' C30' 107.6(12) . . ?
O3' C29' C30' 98.2(4) . . ?
C32" C29' C30' 89.6(11) . . ?
C31" C29' C30' 142.3(6) . . ?
C29' C30' H30K 109.5 . . ?
C29' C30' H30L 109.5 . . ?
C29' C30' H30J 109.5 . . ?
C29' C31' H31I 109.5 . . ?
C29' C31' H31L 109.5 . . ?
C29' C31' H31K 109.5 . . ?
C29' C32' H32K 109.5 . . ?
C29' C32' H32G 109.5 . . ?
C29' C32' H32H 109.5 . . ?
C29' C30" H30D 109.5 . . ?
C29' C30" H30E 109.5 . . ?
H30D C30" H30E 109.5 . . ?
C29' C30" H30F 109.5 . . ?
H30D C30" H30F 109.5 . . ?
H30E C30" H30F 109.5 . . ?
C29' C31" H31D 109.5 . . ?
C29' C31" H31E 109.5 . . ?
H31D C31" H31E 109.5 . . ?
C29' C31" H31F 109.5 . . ?
H31D C31" H31F 109.5 . . ?
H31E C31" H31F 109.5 . . ?
C29' C32" H32L 109.5 . . ?
C29' C32" H32I 109.5 . . ?
H32L C32" H32I 109.5 . . ?
C29' C32" H32F 109.5 . . ?
H32L C32" H32F 109.5 . . ?
H32I C32" H32F 109.5 . . ?
C34' C33' C38' 119.6(4) . . ?
C34' C33' S1' 120.1(3) . . ?
C38' C33' S1' 120.3(3) . . ?
C33' C34' C35' 119.2(5) . . ?
C33' C34' H34' 120.4 . . ?
C35' C34' H34' 120.4 . . ?
C36' C35' C34' 121.6(5) . . ?
C36' C35' H35' 119.2 . . ?
C34' C35' H35' 119.2 . . ?
C37' C36' C35' 117.7(5) . . ?
C37' C36' C39' 122.5(6) . . ?
C35' C36' C39' 119.8(6) . . ?
C36' C37' C38' 122.5(5) . . ?
C36' C37' H37' 118.8 . . ?
C38' C37' H37' 118.8 . . ?
C37' C38' C33' 119.4(5) . . ?
C37' C38' H38' 120.3 . . ?
C33' C38' H38' 120.3 . . ?
C36' C39' H39D 109.5 . . ?
C36' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C36' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 S1 N1 C5 -44.3(3) . . . . ?
O7 S1 N1 C5 -175.1(3) . . . . ?
C33 S1 N1 C5 70.7(3) . . . . ?
O8 S1 N1 C1 166.3(3) . . . . ?
O7 S1 N1 C1 35.5(3) . . . . ?
C33 S1 N1 C1 -78.8(3) . . . . ?
O7' S1' N1' C5' -59.0(3) . . . . ?
O8' S1' N1' C5' 171.7(3) . . . . ?
C33' S1' N1' C5' 56.5(3) . . . . ?
O7' S1' N1' C1' 135.6(2) . . . . ?
O8' S1' N1' C1' 6.3(3) . . . . ?
C33' S1' N1' C1' -108.9(2) . . . . ?
C5 N1 C1 C25 106.8(4) . . . . ?
S1 N1 C1 C25 -104.0(3) . . . . ?
C5 N1 C1 C2 -18.5(4) . . . . ?
S1 N1 C1 C2 130.7(3) . . . . ?
N1 C1 C2 C12 99.9(3) . . . . ?
C25 C1 C2 C12 -26.0(4) . . . . ?
N1 C1 C2 C10 -145.5(3) . . . . ?
C25 C1 C2 C10 88.6(3) . . . . ?
N1 C1 C2 C3 -30.2(4) . . . . ?
C25 C1 C2 C3 -156.1(3) . . . . ?
C12 C2 C3 C4 -71.7(3) . . . . ?
C10 C2 C3 C4 176.6(3) . . . . ?
C1 C2 C3 C4 60.4(3) . . . . ?
C12 C2 C3 C17 55.8(3) . . . . ?
C10 C2 C3 C17 -55.9(3) . . . . ?
C1 C2 C3 C17 -172.0(3) . . . . ?
C17 C3 C4 C5 -168.4(3) . . . . ?
C2 C3 C4 C5 -45.0(4) . . . . ?
C17 C3 C4 C9 8.6(5) . . . . ?
C2 C3 C4 C9 132.1(3) . . . . ?
C9 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
C9 C4 C5 N1 179.4(3) . . . . ?
C3 C4 C5 N1 -3.3(5) . . . . ?
C1 N1 C5 C4 38.5(4) . . . . ?
S1 N1 C5 C4 -110.1(3) . . . . ?
C1 N1 C5 C6 -142.4(3) . . . . ?
S1 N1 C5 C6 69.0(4) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
N1 C5 C6 C7 -177.8(4) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C5 C4 C9 C8 -2.1(5) . . . . ?
C3 C4 C9 C8 -179.2(3) . . . . ?
C7 C8 C9 C4 2.4(6) . . . . ?
C28 N2 C10 O1 -0.6(5) . . . . ?
C11 N2 C10 O1 -177.0(3) . . . . ?
C28 N2 C10 C2 180.0(3) . . . . ?
C11 N2 C10 C2 3.6(3) . . . . ?
C12 C2 C10 O1 176.2(3) . . . . ?
C1 C2 C10 O1 52.4(4) . . . . ?
C3 C2 C10 O1 -65.0(4) . . . . ?
C12 C2 C10 N2 -4.4(3) . . . . ?
C1 C2 C10 N2 -128.2(3) . . . . ?
C3 C2 C10 N2 114.4(3) . . . . ?
C10 N2 C11 C16 -177.8(3) . . . . ?
C28 N2 C11 C16 6.2(6) . . . . ?
C10 N2 C11 C12 -1.2(4) . . . . ?
C28 N2 C11 C12 -177.2(3) . . . . ?
C16 C11 C12 C13 -2.8(5) . . . . ?
N2 C11 C12 C13 -179.7(3) . . . . ?
C16 C11 C12 C2 175.0(3) . . . . ?
N2 C11 C12 C2 -1.8(4) . . . . ?
C10 C2 C12 C13 -178.7(3) . . . . ?
C1 C2 C12 C13 -61.2(5) . . . . ?
C3 C2 C12 C13 67.3(4) . . . . ?
C10 C2 C12 C11 3.8(3) . . . . ?
C1 C2 C12 C11 121.2(3) . . . . ?
C3 C2 C12 C11 -110.3(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C2 C12 C13 C14 -177.2(3) . . . . ?
C12 C13 C14 C15 3.0(6) . . . . ?
C13 C14 C15 C16 -3.6(7) . . . . ?
C12 C11 C16 C15 2.3(6) . . . . ?
N2 C11 C16 C15 178.5(3) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C4 C3 C17 C18 -79.3(4) . . . . ?
C2 C3 C17 C18 158.9(3) . . . . ?
C3 C17 C18 O4 9.7(5) . . . . ?
C3 C17 C18 C19 -169.3(3) . . . . ?
O4 C18 C19 C20 -167.0(4) . . . . ?
C17 C18 C19 C20 12.1(6) . . . . ?
O4 C18 C19 C24 11.4(6) . . . . ?
C17 C18 C19 C24 -169.5(4) . . . . ?
C24 C19 C20 C21 -1.7(8) . . . . ?
C18 C19 C20 C21 176.7(5) . . . . ?
C19 C20 C21 C22 2.0(9) . . . . ?
C20 C21 C22 C23 -1.3(10) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C22 C23 C24 C19 0.0(10) . . . . ?
C20 C19 C24 C23 0.7(7) . . . . ?
C18 C19 C24 C23 -177.9(5) . . . . ?
C26A O6 C25 O5 8.8(12) . . . . ?
C26 O6 C25 O5 -14.7(9) . . . . ?
C26A O6 C25 C1 -171.6(10) . . . . ?
C26 O6 C25 C1 164.9(8) . . . . ?
N1 C1 C25 O5 -12.0(6) . . . . ?
C2 C1 C25 O5 115.2(5) . . . . ?
N1 C1 C25 O6 168.3(3) . . . . ?
C2 C1 C25 O6 -64.4(4) . . . . ?
C25 O6 C26 C27 -177.7(9) . . . . ?
C26A O6 C26 C27 62(3) . . . . ?
C25 O6 C26A C27A -115.5(19) . . . . ?
C26 O6 C26A C27A -44(3) . . . . ?
C29 O3 C28 O2 -1.9(6) . . . . ?
C29 O3 C28 N2 177.9(3) . . . . ?
C10 N2 C28 O2 25.0(6) . . . . ?
C11 N2 C28 O2 -159.3(4) . . . . ?
C10 N2 C28 O3 -154.8(3) . . . . ?
C11 N2 C28 O3 20.9(5) . . . . ?
C28 O3 C29 C32 62.0(5) . . . . ?
C28 O3 C29 C31 -179.9(4) . . . . ?
C28 O3 C29 C30 -62.4(4) . . . . ?
O8 S1 C33 C34 -156.2(4) . . . . ?
O7 S1 C33 C34 -22.0(4) . . . . ?
N1 S1 C33 C34 90.0(4) . . . . ?
O8 S1 C33 C38 32.6(4) . . . . ?
O7 S1 C33 C38 166.7(4) . . . . ?
N1 S1 C33 C38 -81.3(4) . . . . ?
C38 C33 C34 C35 0.3(7) . . . . ?
S1 C33 C34 C35 -171.1(4) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C37 -1.7(9) . . . . ?
C34 C35 C36 C39 176.2(6) . . . . ?
C35 C36 C37 C38 1.7(10) . . . . ?
C39 C36 C37 C38 -176.2(6) . . . . ?
C36 C37 C38 C33 -0.7(9) . . . . ?
C34 C33 C38 C37 -0.3(7) . . . . ?
S1 C33 C38 C37 171.1(4) . . . . ?
C5' N1' C1' C25' 115.7(3) . . . . ?
S1' N1' C1' C25' -79.0(3) . . . . ?
C5' N1' C1' C2' -9.1(4) . . . . ?
S1' N1' C1' C2' 156.1(2) . . . . ?
N1' C1' C2' C12' 90.6(3) . . . . ?
C25' C1' C2' C12' -34.0(4) . . . . ?
N1' C1' C2' C10' -156.4(3) . . . . ?
C25' C1' C2' C10' 79.0(3) . . . . ?
N1' C1' C2' C3' -39.1(3) . . . . ?
C25' C1' C2' C3' -163.8(2) . . . . ?
C12' C2' C3' C4' -64.2(3) . . . . ?
C10' C2' C3' C4' -179.0(2) . . . . ?
C1' C2' C3' C4' 65.5(3) . . . . ?
C12' C2' C3' C17' 63.3(3) . . . . ?
C10' C2' C3' C17' -51.5(3) . . . . ?
C1' C2' C3' C17' -167.1(2) . . . . ?
C17' C3' C4' C5' -172.6(3) . . . . ?
C2' C3' C4' C5' -45.9(3) . . . . ?
C17' C3' C4' C9' 2.8(4) . . . . ?
C2' C3' C4' C9' 129.4(3) . . . . ?
C9' C4' C5' C6' -0.5(5) . . . . ?
C3' C4' C5' C6' 175.1(3) . . . . ?
C9' C4' C5' N1' -178.5(3) . . . . ?
C3' C4' C5' N1' -2.9(4) . . . . ?
C1' N1' C5' C4' 33.3(4) . . . . ?
S1' N1' C5' C4' -131.5(3) . . . . ?
C1' N1' C5' C6' -144.8(3) . . . . ?
S1' N1' C5' C6' 50.4(4) . . . . ?
C4' C5' C6' C7' 1.4(5) . . . . ?
N1' C5' C6' C7' 179.4(3) . . . . ?
C5' C6' C7' C8' -0.9(6) . . . . ?
C6' C7' C8' C9' -0.6(7) . . . . ?
C7' C8' C9' C4' 1.5(6) . . . . ?
C5' C4' C9' C8' -1.0(5) . . . . ?
C3' C4' C9' C8' -176.3(3) . . . . ?
C28' N2' C10' O1' -13.4(5) . . . . ?
C11' N2' C10' O1' -178.7(3) . . . . ?
C28' N2' C10' C2' 168.7(3) . . . . ?
C11' N2' C10' C2' 3.5(3) . . . . ?
C12' C2' C10' O1' 178.3(3) . . . . ?
C1' C2' C10' O1' 56.6(4) . . . . ?
C3' C2' C10' O1' -58.7(4) . . . . ?
C12' C2' C10' N2' -3.8(3) . . . . ?
C1' C2' C10' N2' -125.5(3) . . . . ?
C3' C2' C10' N2' 119.1(3) . . . . ?
C10' N2' C11' C16' 177.0(3) . . . . ?
C28' N2' C11' C16' 10.7(5) . . . . ?
C10' N2' C11' C12' -1.6(3) . . . . ?
C28' N2' C11' C12' -167.9(3) . . . . ?
C16' C11' C12' C13' -3.0(5) . . . . ?
N2' C11' C12' C13' 175.7(3) . . . . ?
C16' C11' C12' C2' -179.6(3) . . . . ?
N2' C11' C12' C2' -1.0(3) . . . . ?
C10' C2' C12' C11' 2.9(3) . . . . ?
C1' C2' C12' C11' 118.7(3) . . . . ?
C3' C2' C12' C11' -116.0(3) . . . . ?
C10' C2' C12' C13' -173.2(3) . . . . ?
C1' C2' C12' C13' -57.4(4) . . . . ?
C3' C2' C12' C13' 67.9(4) . . . . ?
C11' C12' C13' C14' 1.3(5) . . . . ?
C2' C12' C13' C14' 177.1(3) . . . . ?
C12' C13' C14' C15' 1.9(6) . . . . ?
C13' C14' C15' C16' -3.5(6) . . . . ?
C12' C11' C16' C15' 1.5(5) . . . . ?
N2' C11' C16' C15' -176.9(3) . . . . ?
C14' C15' C16' C11' 1.8(6) . . . . ?
C4' C3' C17' C18' -82.9(3) . . . . ?
C2' C3' C17' C18' 153.9(3) . . . . ?
C3' C17' C18' O4' -30.8(5) . . . . ?
C3' C17' C18' C19' 153.0(3) . . . . ?
O4' C18' C19' C20' 164.7(4) . . . . ?
C17' C18' C19' C20' -19.1(6) . . . . ?
O4' C18' C19' C24' -13.0(5) . . . . ?
C17' C18' C19' C24' 163.2(3) . . . . ?
C24' C19' C20' C21' -0.7(7) . . . . ?
C18' C19' C20' C21' -178.4(5) . . . . ?
C19' C20' C21' C22' -0.6(9) . . . . ?
C20' C21' C22' C23' 0.3(9) . . . . ?
C21' C22' C23' C24' 1.3(9) . . . . ?
C22' C23' C24' C19' -2.6(8) . . . . ?
C20' C19' C24' C23' 2.2(6) . . . . ?
C18' C19' C24' C23' -179.9(4) . . . . ?
C26' O6' C25' O5' 4.8(9) . . . . ?
C26" O6' C25' O5' -18.7(9) . . . . ?
C26' O6' C25' C1' -175.7(8) . . . . ?
C26" O6' C25' C1' 160.8(7) . . . . ?
N1' C1' C25' O5' -11.1(5) . . . . ?
C2' C1' C25' O5' 114.8(4) . . . . ?
N1' C1' C25' O6' 169.5(3) . . . . ?
C2' C1' C25' O6' -64.6(3) . . . . ?
C25' O6' C26' C27' 171.0(10) . . . . ?
C26" O6' C26' C27' -69(3) . . . . ?
C25' O6' C26" C27" 98.7(12) . . . . ?
C26' O6' C26" C27" 28(2) . . . . ?
C29' O3' C28' O2' 1.8(7) . . . . ?
C29' O3' C28' N2' -173.3(3) . . . . ?
C10' N2' C28' O2' -163.3(4) . . . . ?
C11' N2' C28' O2' 0.2(6) . . . . ?
C10' N2' C28' O3' 12.0(5) . . . . ?
C11' N2' C28' O3' 175.6(3) . . . . ?
C28' O3' C29' C30" 156.1(8) . . . . ?
C28' O3' C29' C31' 81.9(7) . . . . ?
C28' O3' C29' C32' -52.3(12) . . . . ?
C28' O3' C29' C32" -74.8(11) . . . . ?
C28' O3' C29' C31" 38.0(8) . . . . ?
C28' O3' C29' C30' -166.5(5) . . . . ?
O7' S1' C33' C34' -176.1(3) . . . . ?
O8' S1' C33' C34' -44.2(4) . . . . ?
N1' S1' C33' C34' 67.5(4) . . . . ?
O7' S1' C33' C38' 4.0(4) . . . . ?
O8' S1' C33' C38' 135.8(3) . . . . ?
N1' S1' C33' C38' -112.4(4) . . . . ?
C38' C33' C34' C35' 2.0(7) . . . . ?
S1' C33' C34' C35' -178.0(4) . . . . ?
C33' C34' C35' C36' -2.5(8) . . . . ?
C34' C35' C36' C37' 1.4(9) . . . . ?
C34' C35' C36' C39' 179.8(6) . . . . ?
C35' C36' C37' C38' 0.2(9) . . . . ?
C39' C36' C37' C38' -178.2(6) . . . . ?
C36' C37' C38' C33' -0.7(9) . . . . ?
C34' C33' C38' C37' -0.4(7) . . . . ?
S1' C33' C38' C37' 179.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 939070'