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


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_ngr1m
_database_code_depnum_ccdc_archive 'CCDC 881845'
#TrackingRef 'NGR1M.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 N2 O9 S2, C4 H8 O'
_chemical_formula_sum            'C38 H42 N2 O10 S2'
_chemical_formula_weight         750.88

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   P1
_symmetry_space_group_name_hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.046(2)
_cell_length_b                   12.665(4)
_cell_length_c                   12.845(4)
_cell_angle_alpha                76.570(8)
_cell_angle_beta                 81.084(7)
_cell_angle_gamma                83.652(7)
_cell_volume                     942.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    780
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      1.322
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             397
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            9097
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.1688
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6513
_reflns_number_gt                4051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0000P)^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
_chemical_absolute_configuration syn
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.20(14)
_refine_ls_number_reflns         6513
_refine_ls_number_parameters     472
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.113
_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
S1 S 0.8492(3) 0.51646(14) 0.50965(16) 0.0544(5) Uani 1 1 d . . .
S2 S 0.3572(4) 0.1689(2) 0.6955(2) 0.0915(9) Uani 1 1 d . . .
O1 O 0.7613(11) 0.6228(4) 0.4629(5) 0.0834(19) Uani 1 1 d . . .
O2 O 1.0845(9) 0.4918(5) 0.5019(5) 0.0822(18) Uani 1 1 d . . .
O3 O 0.1826(12) 0.1675(6) 0.6324(7) 0.113(3) Uani 1 1 d . . .
O4 O 0.3039(16) 0.1955(6) 0.7967(7) 0.152(4) Uani 1 1 d . . .
O5 O 0.9967(9) 0.1816(4) 0.3832(5) 0.0702(15) Uani 1 1 d . . .
O6 O 1.3665(10) 0.1963(5) 0.3370(6) 0.100(2) Uani 1 1 d . . .
O7 O 0.9009(8) 0.5237(4) 0.2334(4) 0.0598(13) Uani 1 1 d . . .
O8 O 0.8472(12) 0.5610(6) 0.0598(5) 0.110(2) Uani 1 1 d . . .
O9 O 0.9547(11) 0.3226(6) 0.1780(5) 0.094(2) Uani 1 1 d . . .
H9 H 0.8777 0.3182 0.1321 0.142 Uiso 1 1 calc R . .
O10 O 0.841(12) 0.063(5) 0.139(3) 0.66(5) Uani 1 1 d . . .
N1 N 0.7366(10) 0.4339(5) 0.4592(5) 0.0563(15) Uani 1 1 d . . .
N2 N 0.5373(14) 0.2522(6) 0.6289(6) 0.088(2) Uani 1 1 d . . .
H2A H 0.5774 0.3010 0.6574 0.106 Uiso 1 1 calc R . .
C1 C 0.8249(13) 0.3186(5) 0.4751(6) 0.058(2) Uani 1 1 d . . .
H1 H 0.9325 0.3048 0.5274 0.070 Uiso 1 1 calc R . .
C2 C 0.9478(12) 0.2984(6) 0.3670(7) 0.060(2) Uani 1 1 d . . .
H2 H 1.0890 0.3339 0.3498 0.072 Uiso 1 1 calc R . .
C3 C 0.8142(15) 0.3357(7) 0.2729(7) 0.070(2) Uani 1 1 d . . .
H3 H 0.6890 0.2895 0.2843 0.085 Uiso 1 1 calc R . .
C4 C 0.7205(12) 0.4522(7) 0.2645(6) 0.065(2) Uani 1 1 d . . .
H4 H 0.6175 0.4709 0.2099 0.077 Uiso 1 1 calc R . .
C5 C 0.5990(12) 0.4726(7) 0.3702(7) 0.069(2) Uani 1 1 d . . .
H5A H 0.5590 0.5501 0.3627 0.083 Uiso 1 1 calc R . .
H5B H 0.4612 0.4359 0.3878 0.083 Uiso 1 1 calc R . .
C6 C 0.7382(13) 0.4848(6) 0.6481(6) 0.0544(19) Uani 1 1 d . . .
C7 C 0.5156(13) 0.5177(7) 0.6789(7) 0.066(2) Uani 1 1 d . . .
H7 H 0.4261 0.5571 0.6281 0.079 Uiso 1 1 calc R . .
C8 C 0.4325(13) 0.4907(7) 0.7848(8) 0.074(2) Uani 1 1 d . . .
H8 H 0.2822 0.5108 0.8050 0.088 Uiso 1 1 calc R . .
C9 C 0.5602(16) 0.4339(7) 0.8667(8) 0.074(2) Uani 1 1 d . . .
C10 C 0.7760(19) 0.4055(8) 0.8305(9) 0.090(3) Uani 1 1 d . . .
H10 H 0.8676 0.3673 0.8809 0.108 Uiso 1 1 calc R . .
C11 C 0.8678(16) 0.4300(7) 0.7237(9) 0.078(3) Uani 1 1 d . . .
H11 H 1.0177 0.4090 0.7034 0.094 Uiso 1 1 calc R . .
C12 C 0.464(2) 0.4062(11) 0.9814(8) 0.126(4) Uani 1 1 d . . .
H12A H 0.3944 0.3388 0.9960 0.188 Uiso 1 1 calc R . .
H12B H 0.3539 0.4629 0.9972 0.188 Uiso 1 1 calc R . .
H12C H 0.5813 0.3987 1.0258 0.188 Uiso 1 1 calc R . .
C13 C 0.6307(18) 0.2436(7) 0.5204(7) 0.084(3) Uani 1 1 d . . .
H13A H 0.5137 0.2634 0.4740 0.101 Uiso 1 1 calc R . .
H13B H 0.6861 0.1688 0.5204 0.101 Uiso 1 1 calc R . .
C14 C 0.5076(15) 0.0385(7) 0.7100(6) 0.067(2) Uani 1 1 d . . .
C15 C 0.6988(18) 0.0211(8) 0.7604(8) 0.085(3) Uani 1 1 d . . .
H15 H 0.7468 0.0770 0.7851 0.102 Uiso 1 1 calc R . .
C16 C 0.8190(16) -0.0801(8) 0.7741(8) 0.082(3) Uani 1 1 d . . .
H16 H 0.9406 -0.0923 0.8129 0.099 Uiso 1 1 calc R . .
C17 C 0.7644(14) -0.1616(7) 0.7328(6) 0.063(2) Uani 1 1 d . . .
C18 C 0.5756(16) -0.1398(7) 0.6814(7) 0.073(2) Uani 1 1 d . . .
H18 H 0.5281 -0.1947 0.6550 0.088 Uiso 1 1 calc R . .
C19 C 0.4552(15) -0.0411(8) 0.6675(7) 0.074(2) Uani 1 1 d . . .
H19 H 0.3348 -0.0289 0.6279 0.088 Uiso 1 1 calc R . .
C20 C 0.8842(19) -0.2725(7) 0.7466(9) 0.104(4) Uani 1 1 d . . .
H20A H 1.0357 -0.2686 0.7584 0.156 Uiso 1 1 calc R . .
H20B H 0.8856 -0.2997 0.6826 0.156 Uiso 1 1 calc R . .
H20C H 0.8082 -0.3205 0.8074 0.156 Uiso 1 1 calc R . .
C21 C 1.2093(16) 0.1401(8) 0.3689(7) 0.073(2) Uani 1 1 d . . .
C22 C 1.2294(13) 0.0212(6) 0.3938(7) 0.060(2) Uani 1 1 d . . .
C23 C 1.0494(15) -0.0398(7) 0.4363(8) 0.078(2) Uani 1 1 d . . .
H23 H 0.9089 -0.0043 0.4511 0.094 Uiso 1 1 calc R . .
C24 C 1.0707(17) -0.1540(8) 0.4581(8) 0.084(3) Uani 1 1 d . . .
H24 H 0.9464 -0.1942 0.4846 0.101 Uiso 1 1 calc R . .
C25 C 1.285(2) -0.2051(9) 0.4388(8) 0.092(3) Uani 1 1 d . . .
H25 H 1.3040 -0.2807 0.4543 0.110 Uiso 1 1 calc R . .
C26 C 1.465(2) -0.1463(11) 0.3978(10) 0.101(4) Uani 1 1 d . . .
H26 H 1.6066 -0.1811 0.3847 0.121 Uiso 1 1 calc R . .
C27 C 1.4343(17) -0.0333(10) 0.3757(9) 0.093(3) Uani 1 1 d . . .
H27 H 1.5584 0.0066 0.3474 0.112 Uiso 1 1 calc R . .
C28 C 0.9500(15) 0.5745(7) 0.1284(6) 0.065(2) Uani 1 1 d . . .
C29 C 1.1304(14) 0.6459(6) 0.1100(7) 0.064(2) Uani 1 1 d . . .
C30 C 1.2304(18) 0.6644(8) 0.1902(8) 0.090(3) Uani 1 1 d . . .
H30 H 1.1809 0.6325 0.2617 0.109 Uiso 1 1 calc R . .
C31 C 1.402(2) 0.7291(9) 0.1670(10) 0.118(4) Uani 1 1 d . . .
H31 H 1.4699 0.7417 0.2226 0.142 Uiso 1 1 calc R . .
C32 C 1.478(2) 0.7771(10) 0.0612(14) 0.136(5) Uani 1 1 d . . .
H32 H 1.5964 0.8214 0.0464 0.163 Uiso 1 1 calc R . .
C33 C 1.381(2) 0.7600(10) -0.0208(11) 0.119(4) Uani 1 1 d . . .
H33 H 1.4301 0.7924 -0.0921 0.143 Uiso 1 1 calc R . .
C34 C 1.2057(19) 0.6930(9) 0.0044(8) 0.103(3) Uani 1 1 d . . .
H34 H 1.1377 0.6794 -0.0509 0.123 Uiso 1 1 calc R . .
C35 C 0.920(5) 0.140(2) 0.115(3) 0.266(17) Uani 1 1 d . . .
H35A H 0.9328 0.1734 0.1740 0.319 Uiso 1 1 calc R . .
H35B H 0.8569 0.1918 0.0566 0.319 Uiso 1 1 calc R . .
C36 C 1.111(3) 0.082(3) 0.082(3) 0.262(13) Uani 1 1 d . . .
H36A H 1.1907 0.0420 0.1408 0.315 Uiso 1 1 calc R . .
H36B H 1.2117 0.1246 0.0257 0.315 Uiso 1 1 calc R . .
C37 C 0.975(5) 0.010(3) 0.039(3) 0.34(3) Uani 1 1 d . . .
H37A H 1.0317 0.0065 -0.0350 0.406 Uiso 1 1 calc R . .
H37B H 0.9756 -0.0638 0.0834 0.406 Uiso 1 1 calc R . .
C38 C 0.762(5) 0.062(4) 0.047(3) 0.36(3) Uani 1 1 d . . .
H38A H 0.7430 0.1323 -0.0024 0.428 Uiso 1 1 calc R . .
H38B H 0.6381 0.0173 0.0537 0.428 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 0.0443(11) 0.0387(10) 0.0767(14) -0.0125(9) 0.0047(9) -0.0061(8)
S2 0.0889(19) 0.0664(15) 0.0862(18) 0.0145(13) 0.0323(15) 0.0076(13)
O1 0.104(5) 0.055(4) 0.084(4) -0.011(3) 0.008(4) -0.012(3)
O2 0.056(4) 0.088(4) 0.111(5) -0.045(4) 0.014(3) -0.022(3)
O3 0.068(4) 0.087(5) 0.147(7) 0.041(4) -0.003(5) 0.000(3)
O4 0.195(8) 0.096(5) 0.112(6) -0.003(5) 0.081(6) 0.024(5)
O5 0.057(3) 0.053(3) 0.105(4) -0.027(3) -0.001(3) -0.014(3)
O6 0.059(4) 0.087(4) 0.166(7) -0.053(4) 0.007(4) -0.033(3)
O7 0.064(3) 0.065(3) 0.048(3) -0.004(2) -0.004(2) -0.015(3)
O8 0.124(6) 0.142(7) 0.057(4) 0.006(4) -0.027(4) -0.025(5)
O9 0.110(5) 0.111(5) 0.067(4) -0.032(4) 0.011(4) -0.035(4)
O10 0.91(10) 0.83(9) 0.26(3) -0.12(4) 0.23(5) -0.61(9)
N1 0.064(4) 0.056(4) 0.048(4) -0.009(3) -0.003(3) -0.012(3)
N2 0.121(6) 0.059(4) 0.073(5) -0.010(4) 0.017(4) -0.009(4)
C1 0.070(5) 0.041(4) 0.057(5) -0.001(3) -0.001(4) -0.011(4)
C2 0.058(4) 0.048(4) 0.077(6) -0.016(4) -0.003(4) -0.017(3)
C3 0.073(5) 0.079(6) 0.068(6) -0.030(5) 0.006(5) -0.034(5)
C4 0.050(4) 0.092(6) 0.051(5) -0.007(4) -0.008(4) -0.017(4)
C5 0.040(4) 0.084(6) 0.073(6) -0.004(4) 0.005(4) -0.011(4)
C6 0.061(5) 0.042(4) 0.063(5) -0.020(4) -0.005(4) 0.002(4)
C7 0.064(5) 0.070(5) 0.063(6) -0.024(4) -0.003(4) 0.007(4)
C8 0.044(5) 0.094(7) 0.087(7) -0.044(5) 0.005(5) 0.008(4)
C9 0.078(6) 0.066(6) 0.083(7) -0.021(5) -0.014(6) -0.006(5)
C10 0.100(8) 0.085(7) 0.084(8) -0.001(5) -0.047(7) 0.012(6)
C11 0.073(6) 0.066(6) 0.095(8) -0.019(5) -0.020(6) 0.005(5)
C12 0.144(10) 0.160(12) 0.070(7) -0.029(7) 0.019(7) -0.037(8)
C13 0.137(9) 0.054(5) 0.055(6) -0.007(4) 0.009(5) -0.019(5)
C14 0.077(6) 0.061(6) 0.051(5) 0.002(4) 0.010(5) -0.013(5)
C15 0.106(8) 0.066(6) 0.089(7) -0.025(5) -0.009(6) -0.027(6)
C16 0.078(6) 0.082(7) 0.094(7) -0.020(6) -0.035(5) -0.003(5)
C17 0.071(5) 0.068(6) 0.049(5) 0.003(4) -0.029(4) -0.002(4)
C18 0.105(7) 0.054(5) 0.062(6) -0.008(4) -0.008(5) -0.024(5)
C19 0.079(6) 0.074(6) 0.070(6) -0.006(5) -0.023(5) -0.018(5)
C20 0.139(10) 0.058(6) 0.112(9) -0.020(6) -0.025(7) 0.013(6)
C21 0.064(6) 0.088(7) 0.080(6) -0.041(5) -0.010(5) -0.015(5)
C22 0.050(5) 0.059(5) 0.078(6) -0.026(4) -0.017(4) 0.001(4)
C23 0.073(6) 0.070(6) 0.094(7) -0.027(5) -0.003(5) -0.008(5)
C24 0.090(7) 0.067(6) 0.100(8) -0.024(5) -0.026(6) 0.002(5)
C25 0.127(9) 0.074(7) 0.074(6) -0.025(5) -0.024(7) 0.026(7)
C26 0.079(8) 0.101(9) 0.131(10) -0.043(8) -0.025(7) 0.015(7)
C27 0.080(7) 0.110(9) 0.100(8) -0.041(7) -0.022(6) 0.000(6)
C28 0.082(6) 0.097(6) 0.020(4) -0.008(4) -0.014(4) -0.020(5)
C29 0.074(6) 0.056(5) 0.053(5) -0.002(4) 0.000(4) 0.000(4)
C30 0.111(8) 0.085(7) 0.067(7) -0.002(5) 0.020(6) -0.048(6)
C31 0.164(12) 0.094(8) 0.090(8) -0.009(6) 0.024(8) -0.061(8)
C32 0.150(12) 0.099(9) 0.147(13) -0.011(9) 0.034(10) -0.066(8)
C33 0.153(12) 0.101(9) 0.089(9) 0.001(7) 0.021(8) -0.042(8)
C34 0.118(9) 0.114(9) 0.066(7) 0.000(6) 0.006(6) -0.036(7)
C35 0.24(2) 0.24(3) 0.41(4) -0.29(3) 0.06(3) -0.06(2)
C36 0.125(15) 0.39(4) 0.32(3) -0.15(3) -0.047(18) -0.07(2)
C37 0.21(3) 0.41(5) 0.54(7) -0.37(5) -0.16(3) 0.08(3)
C38 0.15(2) 0.63(7) 0.31(4) -0.10(4) -0.11(3) -0.02(3)

_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 O2 1.416(6) . ?
S1 O1 1.422(6) . ?
S1 N1 1.608(6) . ?
S1 C6 1.770(8) . ?
S2 O4 1.398(9) . ?
S2 O3 1.432(9) . ?
S2 N2 1.605(8) . ?
S2 C14 1.779(9) . ?
O5 C21 1.336(10) . ?
O5 C2 1.448(8) . ?
O6 C21 1.213(10) . ?
O7 C28 1.356(8) . ?
O7 C4 1.445(9) . ?
O8 C28 1.206(9) . ?
O9 C3 1.407(10) . ?
O9 H9 0.8200 . ?
O10 C35 1.09(4) . ?
O10 C38 1.35(5) . ?
N1 C1 1.477(9) . ?
N1 C5 1.478(10) . ?
N2 C13 1.444(11) . ?
N2 H2A 0.8600 . ?
C1 C2 1.534(10) . ?
C1 C13 1.548(12) . ?
C1 H1 0.9800 . ?
C2 C3 1.513(11) . ?
C2 H2 0.9800 . ?
C3 C4 1.506(12) . ?
C3 H3 0.9800 . ?
C4 C5 1.504(11) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.358(11) . ?
C6 C7 1.389(10) . ?
C7 C8 1.353(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(13) . ?
C9 C12 1.474(13) . ?
C10 C11 1.375(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.340(12) . ?
C14 C15 1.384(12) . ?
C15 C16 1.389(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(11) . ?
C17 C20 1.493(12) . ?
C18 C19 1.363(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.460(11) . ?
C22 C27 1.365(12) . ?
C22 C23 1.373(11) . ?
C23 C24 1.403(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.355(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.451(11) . ?
C29 C30 1.349(12) . ?
C29 C34 1.377(12) . ?
C30 C31 1.346(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.352(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.36(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.53(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.38(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
O2 S1 O1 119.8(4) . . ?
O2 S1 N1 110.0(3) . . ?
O1 S1 N1 106.2(4) . . ?
O2 S1 C6 107.8(4) . . ?
O1 S1 C6 108.5(3) . . ?
N1 S1 C6 103.4(3) . . ?
O4 S2 O3 119.9(6) . . ?
O4 S2 N2 105.2(5) . . ?
O3 S2 N2 110.1(4) . . ?
O4 S2 C14 109.4(5) . . ?
O3 S2 C14 106.6(5) . . ?
N2 S2 C14 104.6(4) . . ?
C21 O5 C2 119.9(6) . . ?
C28 O7 C4 119.4(6) . . ?
C3 O9 H9 109.5 . . ?
C35 O10 C38 100(5) . . ?
C1 N1 C5 115.5(6) . . ?
C1 N1 S1 119.6(5) . . ?
C5 N1 S1 122.1(5) . . ?
C13 N2 S2 118.8(6) . . ?
C13 N2 H2A 120.6 . . ?
S2 N2 H2A 120.6 . . ?
N1 C1 C2 108.5(6) . . ?
N1 C1 C13 110.0(6) . . ?
C2 C1 C13 112.0(6) . . ?
N1 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C13 C1 H1 108.8 . . ?
O5 C2 C3 108.2(6) . . ?
O5 C2 C1 105.8(6) . . ?
C3 C2 C1 114.8(6) . . ?
O5 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
O9 C3 C4 111.2(7) . . ?
O9 C3 C2 108.5(7) . . ?
C4 C3 C2 111.1(6) . . ?
O9 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
O7 C4 C5 106.4(6) . . ?
O7 C4 C3 109.9(6) . . ?
C5 C4 C3 112.5(7) . . ?
O7 C4 H4 109.3 . . ?
C5 C4 H4 109.3 . . ?
C3 C4 H4 109.3 . . ?
N1 C5 C4 112.1(6) . . ?
N1 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C11 C6 C7 120.1(8) . . ?
C11 C6 S1 120.9(6) . . ?
C7 C6 S1 119.0(6) . . ?
C8 C7 C6 118.1(8) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C9 124.1(8) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
C10 C9 C8 114.4(9) . . ?
C10 C9 C12 123.1(10) . . ?
C8 C9 C12 122.5(10) . . ?
C9 C10 C11 123.8(9) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C6 C11 C10 119.5(8) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C1 111.5(7) . . ?
N2 C13 H13A 109.3 . . ?
C1 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C1 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C19 C14 C15 118.0(8) . . ?
C19 C14 S2 123.4(8) . . ?
C15 C14 S2 118.4(7) . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 122.0(9) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 115.9(8) . . ?
C16 C17 C20 124.5(8) . . ?
C18 C17 C20 119.5(8) . . ?
C19 C18 C17 122.8(8) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C14 C19 C18 121.0(9) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 O5 122.9(9) . . ?
O6 C21 C22 124.4(8) . . ?
O5 C21 C22 112.7(8) . . ?
C27 C22 C23 117.5(9) . . ?
C27 C22 C21 119.7(9) . . ?
C23 C22 C21 122.8(7) . . ?
C22 C23 C24 122.1(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 117.7(10) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.2 . . ?
C26 C25 C24 121.1(10) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.1(10) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 122.5(10) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
O8 C28 O7 121.6(8) . . ?
O8 C28 C29 125.3(7) . . ?
O7 C28 C29 113.2(7) . . ?
C30 C29 C34 119.6(9) . . ?
C30 C29 C28 123.2(7) . . ?
C34 C29 C28 117.1(8) . . ?
C31 C30 C29 120.0(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.7(13) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.5(12) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 118.1(11) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C29 C34 C33 121.0(11) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
O10 C35 C36 87(4) . . ?
O10 C35 H35A 114.0 . . ?
C36 C35 H35A 114.1 . . ?
O10 C35 H35B 114.5 . . ?
C36 C35 H35B 114.1 . . ?
H35A C35 H35B 111.3 . . ?
C35 C36 C37 91.2(15) . . ?
C35 C36 H36A 113.4 . . ?
C37 C36 H36A 113.4 . . ?
C35 C36 H36B 113.4 . . ?
C37 C36 H36B 113.4 . . ?
H36A C36 H36B 110.7 . . ?
C38 C37 C36 103(2) . . ?
C38 C37 H37A 111.4 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.2 . . ?
O10 C38 C37 74(3) . . ?
O10 C38 H38A 116.3 . . ?
C37 C38 H38A 116.0 . . ?
O10 C38 H38B 116.1 . . ?
C37 C38 H38B 116.0 . . ?
H38A C38 H38B 113.0 . . ?

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
O2 S1 N1 C1 37.4(6) . . . . ?
O1 S1 N1 C1 168.3(5) . . . . ?
C6 S1 N1 C1 -77.5(6) . . . . ?
O2 S1 N1 C5 -122.9(6) . . . . ?
O1 S1 N1 C5 8.1(6) . . . . ?
C6 S1 N1 C5 122.3(6) . . . . ?
O4 S2 N2 C13 178.5(8) . . . . ?
O3 S2 N2 C13 -50.9(8) . . . . ?
C14 S2 N2 C13 63.3(8) . . . . ?
C5 N1 C1 C2 52.7(8) . . . . ?
S1 N1 C1 C2 -108.8(6) . . . . ?
C5 N1 C1 C13 -70.2(8) . . . . ?
S1 N1 C1 C13 128.3(6) . . . . ?
C21 O5 C2 C3 115.9(7) . . . . ?
C21 O5 C2 C1 -120.6(7) . . . . ?
N1 C1 C2 O5 -170.6(6) . . . . ?
C13 C1 C2 O5 -49.0(8) . . . . ?
N1 C1 C2 C3 -51.3(8) . . . . ?
C13 C1 C2 C3 70.3(8) . . . . ?
O5 C2 C3 O9 -68.1(8) . . . . ?
C1 C2 C3 O9 173.9(6) . . . . ?
O5 C2 C3 C4 169.4(6) . . . . ?
C1 C2 C3 C4 51.5(8) . . . . ?
C28 O7 C4 C5 -140.1(7) . . . . ?
C28 O7 C4 C3 97.9(8) . . . . ?
O9 C3 C4 O7 -52.8(8) . . . . ?
C2 C3 C4 O7 68.1(8) . . . . ?
O9 C3 C4 C5 -171.1(7) . . . . ?
C2 C3 C4 C5 -50.3(9) . . . . ?
C1 N1 C5 C4 -54.5(8) . . . . ?
S1 N1 C5 C4 106.5(7) . . . . ?
O7 C4 C5 N1 -68.8(8) . . . . ?
C3 C4 C5 N1 51.6(9) . . . . ?
O2 S1 C6 C11 -9.7(7) . . . . ?
O1 S1 C6 C11 -140.7(6) . . . . ?
N1 S1 C6 C11 106.8(7) . . . . ?
O2 S1 C6 C7 169.9(6) . . . . ?
O1 S1 C6 C7 38.8(7) . . . . ?
N1 S1 C6 C7 -73.6(7) . . . . ?
C11 C6 C7 C8 -1.8(12) . . . . ?
S1 C6 C7 C8 178.6(6) . . . . ?
C6 C7 C8 C9 2.0(13) . . . . ?
C7 C8 C9 C10 -1.3(13) . . . . ?
C7 C8 C9 C12 179.8(9) . . . . ?
C8 C9 C10 C11 0.6(14) . . . . ?
C12 C9 C10 C11 179.4(11) . . . . ?
C7 C6 C11 C10 1.1(12) . . . . ?
S1 C6 C11 C10 -179.3(7) . . . . ?
C9 C10 C11 C6 -0.6(14) . . . . ?
S2 N2 C13 C1 -171.8(6) . . . . ?
N1 C1 C13 N2 -67.5(9) . . . . ?
C2 C1 C13 N2 171.7(7) . . . . ?
O4 S2 C14 C19 130.8(8) . . . . ?
O3 S2 C14 C19 -0.3(8) . . . . ?
N2 S2 C14 C19 -116.9(7) . . . . ?
O4 S2 C14 C15 -54.4(8) . . . . ?
O3 S2 C14 C15 174.6(7) . . . . ?
N2 S2 C14 C15 57.9(8) . . . . ?
C19 C14 C15 C16 -5.6(13) . . . . ?
S2 C14 C15 C16 179.3(7) . . . . ?
C14 C15 C16 C17 4.7(15) . . . . ?
C15 C16 C17 C18 -3.3(14) . . . . ?
C15 C16 C17 C20 -178.8(9) . . . . ?
C16 C17 C18 C19 3.1(13) . . . . ?
C20 C17 C18 C19 178.8(8) . . . . ?
C15 C14 C19 C18 5.4(12) . . . . ?
S2 C14 C19 C18 -179.7(6) . . . . ?
C17 C18 C19 C14 -4.3(13) . . . . ?
C2 O5 C21 O6 -4.0(13) . . . . ?
C2 O5 C21 C22 177.1(6) . . . . ?
O6 C21 C22 C27 -3.6(13) . . . . ?
O5 C21 C22 C27 175.2(8) . . . . ?
O6 C21 C22 C23 175.7(9) . . . . ?
O5 C21 C22 C23 -5.4(11) . . . . ?
C27 C22 C23 C24 -1.7(13) . . . . ?
C21 C22 C23 C24 178.9(8) . . . . ?
C22 C23 C24 C25 2.3(14) . . . . ?
C23 C24 C25 C26 -1.6(14) . . . . ?
C24 C25 C26 C27 0.5(16) . . . . ?
C23 C22 C27 C26 0.4(14) . . . . ?
C21 C22 C27 C26 179.8(9) . . . . ?
C25 C26 C27 C22 0.2(16) . . . . ?
C4 O7 C28 O8 -0.4(12) . . . . ?
C4 O7 C28 C29 178.4(7) . . . . ?
O8 C28 C29 C30 175.2(10) . . . . ?
O7 C28 C29 C30 -3.5(12) . . . . ?
O8 C28 C29 C34 -7.3(13) . . . . ?
O7 C28 C29 C34 174.1(8) . . . . ?
C34 C29 C30 C31 0.4(16) . . . . ?
C28 C29 C30 C31 177.9(10) . . . . ?
C29 C30 C31 C32 -0.1(18) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C30 C29 C34 C33 -0.8(16) . . . . ?
C28 C29 C34 C33 -178.4(11) . . . . ?
C32 C33 C34 C29 0.8(19) . . . . ?
C38 O10 C35 C36 -90(5) . . . . ?
O10 C35 C36 C37 39(4) . . . . ?
C35 C36 C37 C38 9(4) . . . . ?
C35 O10 C38 C37 91(5) . . . . ?
C36 C37 C38 O10 -43(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.044
_vrf_PLAT410_ngr1m               
;
PROBLEM: Short Intra H...H Contact H35B .. H38A .. 1.47 Ang.
RESPONSE: ...
This error is due to disordered THF solvent molecule in the crystal
lattice. Short intramolecular contacts between H35B and H38A may be
due to improper fixing of hydrogen atom on C35 and C38 carbon atom.We
did not succeed in finding any other model of the solvent even after
repeatedly collecting data on fresh crystals.

;


data_NGR2
_database_code_depnum_ccdc_archive 'CCDC 881846'
#TrackingRef 'NGR2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 N2 O6 S2'
_chemical_formula_sum            'C20 H24 N2 O6 S2'
_chemical_formula_weight         452.55

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   10.043(3)
_cell_length_b                   8.990(2)
_cell_length_c                   25.768(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.651(5)
_cell_angle_gamma                90.00
_cell_volume                     2310.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.152
_exptl_crystal_density_meas      1.301
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            22440
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8130
_reflns_number_gt                5053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.1476P)^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
_chemical_absolute_configuration syn
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(13)
_refine_ls_number_reflns         8130
_refine_ls_number_parameters     549
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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
S1 S 0.14784(18) 0.9372(2) 0.64034(8) 0.0609(6) Uani 1 1 d . . .
S2 S 0.35311(15) 0.44919(18) 0.51140(7) 0.0475(5) Uani 1 1 d . . .
S3 S 0.84059(16) 0.6861(2) 0.86632(7) 0.0482(4) Uani 1 1 d . . .
S4 S 0.65020(15) 0.19127(18) 0.99503(6) 0.0434(4) Uani 1 1 d . . .
O1 O -0.0716(4) 0.6575(5) 0.55981(18) 0.0486(11) Uani 1 1 d . . .
H1 H -0.1308 0.7188 0.5516 0.073 Uiso 1 1 calc R . .
O2 O 0.1476(6) 0.8563(5) 0.45166(19) 0.0621(14) Uani 1 1 d . . .
H2 H 0.1287 0.9406 0.4412 0.093 Uiso 1 1 calc R . .
O3 O 0.2382(5) 0.8975(9) 0.6842(3) 0.111(3) Uani 1 1 d . . .
O4 O 0.1563(6) 1.0802(6) 0.6171(3) 0.085(2) Uani 1 1 d . . .
O5 O 0.2653(5) 0.3235(5) 0.4999(2) 0.0623(14) Uani 1 1 d . . .
O6 O 0.4427(5) 0.4876(6) 0.47418(19) 0.0637(14) Uani 1 1 d . . .
O7 O 1.0666(4) 0.3970(5) 0.93769(18) 0.0477(11) Uani 1 1 d . . .
H7 H 1.1319 0.4485 0.9477 0.072 Uiso 1 1 calc R . .
O8 O 0.8741(5) 0.5872(5) 1.05485(17) 0.0555(12) Uani 1 1 d . . .
H8 H 0.9024 0.6691 1.0649 0.083 Uiso 1 1 calc R . .
O9 O 0.7438(5) 0.6536(7) 0.82382(19) 0.0724(16) Uani 1 1 d . . .
O10 O 0.8417(6) 0.8302(5) 0.8914(2) 0.0723(16) Uani 1 1 d . . .
O11 O 0.7348(5) 0.0612(5) 1.0022(2) 0.0591(14) Uani 1 1 d . . .
O12 O 0.5664(4) 0.2294(5) 1.03414(17) 0.0561(13) Uani 1 1 d . . .
N1 N 0.1729(5) 0.8167(6) 0.5954(2) 0.0480(14) Uani 1 1 d . . .
N2 N 0.2553(5) 0.5919(6) 0.5178(2) 0.0467(14) Uani 1 1 d . . .
N3 N 0.8229(5) 0.5631(6) 0.9110(2) 0.0423(13) Uani 1 1 d . . .
N4 N 0.7494(5) 0.3350(5) 0.9895(2) 0.0417(13) Uani 1 1 d . . .
C1 C 0.1951(7) 0.6598(7) 0.6064(3) 0.0495(17) Uani 1 1 d . . .
H1A H 0.1400 0.6255 0.6325 0.059 Uiso 1 1 calc R . .
H1B H 0.2885 0.6408 0.6187 0.059 Uiso 1 1 calc R . .
C2 C 0.1556(5) 0.5839(7) 0.5548(2) 0.0434(16) Uani 1 1 d . . .
H2A H 0.1268 0.4812 0.5596 0.052 Uiso 1 1 calc R . .
C3 C 0.0370(6) 0.6828(7) 0.5305(2) 0.0421(14) Uani 1 1 d . . .
H3 H 0.0135 0.6649 0.4930 0.050 Uiso 1 1 calc R . .
C4 C 0.1040(6) 0.8327(7) 0.5419(2) 0.0432(15) Uani 1 1 d . . .
H4 H 0.0371 0.9124 0.5404 0.052 Uiso 1 1 calc R . .
C5 C 0.2068(7) 0.8627(7) 0.5033(3) 0.0471(17) Uani 1 1 d . . .
H5 H 0.2469 0.9611 0.5103 0.057 Uiso 1 1 calc R . .
C6 C 0.3163(6) 0.7429(7) 0.5125(3) 0.0492(18) Uani 1 1 d . . .
H6A H 0.3696 0.7424 0.4834 0.059 Uiso 1 1 calc R . .
H6B H 0.3752 0.7661 0.5440 0.059 Uiso 1 1 calc R . .
C7 C -0.0191(6) 0.9186(8) 0.6565(2) 0.0484(16) Uani 1 1 d . . .
C8 C -0.0472(7) 0.8215(10) 0.6934(3) 0.062(2) Uani 1 1 d . . .
H8A H 0.0210 0.7630 0.7102 0.075 Uiso 1 1 calc R . .
C9 C -0.1729(10) 0.8078(11) 0.7065(4) 0.083(3) Uani 1 1 d . . .
H9 H -0.1898 0.7453 0.7337 0.099 Uiso 1 1 calc R . .
C10 C -0.2792(8) 0.8888(9) 0.6786(3) 0.065(2) Uani 1 1 d . . .
C11 C -0.2478(8) 0.9786(13) 0.6419(3) 0.083(3) Uani 1 1 d . . .
H11 H -0.3177 1.0290 0.6226 0.100 Uiso 1 1 calc R . .
C12 C -0.1174(8) 1.0054(10) 0.6293(3) 0.071(2) Uani 1 1 d . . .
H12 H -0.0988 1.0756 0.6046 0.085 Uiso 1 1 calc R . .
C13 C -0.4207(9) 0.8679(13) 0.6920(5) 0.107(4) Uani 1 1 d . . .
H13A H -0.4387 0.9392 0.7180 0.160 Uiso 1 1 calc R . .
H13B H -0.4305 0.7692 0.7053 0.160 Uiso 1 1 calc R . .
H13C H -0.4829 0.8820 0.6612 0.160 Uiso 1 1 calc R . .
C14 C 0.4431(6) 0.4186(7) 0.5718(3) 0.0438(16) Uani 1 1 d . . .
C15 C 0.5585(7) 0.5050(10) 0.5892(3) 0.067(2) Uani 1 1 d . . .
H15 H 0.5879 0.5773 0.5674 0.081 Uiso 1 1 calc R . .
C16 C 0.6267(9) 0.4827(11) 0.6379(4) 0.082(3) Uani 1 1 d . . .
H16 H 0.7050 0.5359 0.6477 0.098 Uiso 1 1 calc R . .
C17 C 0.5827(9) 0.3859(14) 0.6713(4) 0.092(3) Uani 1 1 d . . .
C18 C 0.4725(11) 0.2903(11) 0.6545(4) 0.101(3) Uani 1 1 d . . .
H18 H 0.4490 0.2136 0.6759 0.121 Uiso 1 1 calc R . .
C19 C 0.4005(7) 0.3136(9) 0.6054(3) 0.062(2) Uani 1 1 d . . .
H19 H 0.3236 0.2582 0.5954 0.075 Uiso 1 1 calc R . .
C20 C 0.6464(12) 0.347(2) 0.7278(5) 0.180(8) Uani 1 1 d . . .
H20A H 0.7086 0.2663 0.7264 0.270 Uiso 1 1 calc R . .
H20B H 0.5771 0.3181 0.7485 0.270 Uiso 1 1 calc R . .
H20C H 0.6927 0.4324 0.7432 0.270 Uiso 1 1 calc R . .
C21 C 0.7943(7) 0.4061(7) 0.8980(2) 0.0482(17) Uani 1 1 d . . .
H21A H 0.8433 0.3728 0.8699 0.058 Uiso 1 1 calc R . .
H21B H 0.6993 0.3898 0.8883 0.058 Uiso 1 1 calc R . .
C22 C 0.8440(6) 0.3270(6) 0.9499(2) 0.0377(14) Uani 1 1 d . . .
H22 H 0.8694 0.2238 0.9438 0.045 Uiso 1 1 calc R . .
C23 C 0.9658(5) 0.4193(6) 0.9707(2) 0.0356(13) Uani 1 1 d . . .
H23 H 0.9970 0.3969 1.0073 0.043 Uiso 1 1 calc R . .
C24 C 0.9036(6) 0.5762(7) 0.9636(2) 0.0410(15) Uani 1 1 d . . .
H24 H 0.9717 0.6545 0.9646 0.049 Uiso 1 1 calc R . .
C25 C 0.8048(7) 0.6005(7) 1.0046(3) 0.0480(17) Uani 1 1 d . . .
H25 H 0.7664 0.7005 1.0003 0.058 Uiso 1 1 calc R . .
C26 C 0.6874(7) 0.4811(7) 0.9970(3) 0.0472(16) Uani 1 1 d . . .
H26A H 0.6393 0.4789 1.0275 0.057 Uiso 1 1 calc R . .
H26B H 0.6246 0.5062 0.9668 0.057 Uiso 1 1 calc R . .
C27 C 0.9977(6) 0.6661(8) 0.8458(2) 0.0446(16) Uani 1 1 d . . .
C28 C 1.0159(7) 0.5575(8) 0.8063(3) 0.0527(18) Uani 1 1 d . . .
H28 H 0.9446 0.4990 0.7920 0.063 Uiso 1 1 calc R . .
C29 C 1.1417(8) 0.5415(9) 0.7899(3) 0.068(2) Uani 1 1 d . . .
H29 H 1.1549 0.4741 0.7637 0.081 Uiso 1 1 calc R . .
C30 C 1.2529(8) 0.6304(11) 0.8139(4) 0.073(2) Uani 1 1 d . . .
C31 C 1.2319(8) 0.7259(13) 0.8511(4) 0.087(3) Uani 1 1 d . . .
H31 H 1.3054 0.7780 0.8673 0.104 Uiso 1 1 calc R . .
C32 C 1.1061(8) 0.7539(9) 0.8679(3) 0.067(2) Uani 1 1 d . . .
H32 H 1.0948 0.8271 0.8925 0.080 Uiso 1 1 calc R . .
C33 C 1.3897(10) 0.6042(15) 0.7950(5) 0.123(4) Uani 1 1 d . . .
H33A H 1.4556 0.5883 0.8246 0.184 Uiso 1 1 calc R . .
H33B H 1.4142 0.6896 0.7759 0.184 Uiso 1 1 calc R . .
H33C H 1.3853 0.5183 0.7728 0.184 Uiso 1 1 calc R . .
C34 C 0.5504(6) 0.1669(7) 0.9361(3) 0.0428(15) Uani 1 1 d . . .
C35 C 0.5793(7) 0.0589(9) 0.9008(3) 0.062(2) Uani 1 1 d . . .
H35 H 0.6514 -0.0051 0.9090 0.074 Uiso 1 1 calc R . .
C36 C 0.5000(9) 0.0468(10) 0.8533(3) 0.072(2) Uani 1 1 d . . .
H36 H 0.5184 -0.0273 0.8300 0.086 Uiso 1 1 calc R . .
C37 C 0.3937(9) 0.1432(13) 0.8399(3) 0.083(3) Uani 1 1 d . . .
C38 C 0.3659(7) 0.2486(9) 0.8754(3) 0.0574(19) Uani 1 1 d . . .
H38 H 0.2940 0.3127 0.8669 0.069 Uiso 1 1 calc R . .
C39 C 0.4407(6) 0.2628(8) 0.9234(3) 0.0489(17) Uani 1 1 d . . .
H39 H 0.4192 0.3346 0.9470 0.059 Uiso 1 1 calc R . .
C40 C 0.3013(13) 0.138(2) 0.7868(4) 0.198(9) Uani 1 1 d . . .
H40A H 0.3433 0.1916 0.7608 0.297 Uiso 1 1 calc R . .
H40B H 0.2167 0.1838 0.7910 0.297 Uiso 1 1 calc R . .
H40C H 0.2871 0.0369 0.7760 0.297 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 0.0494(11) 0.0579(13) 0.0770(13) -0.0245(11) 0.0146(10) -0.0175(10)
S2 0.0375(9) 0.0395(10) 0.0655(11) -0.0066(8) 0.0061(8) 0.0060(8)
S3 0.0463(9) 0.0432(10) 0.0567(10) 0.0118(9) 0.0119(8) 0.0093(9)
S4 0.0358(8) 0.0358(9) 0.0586(10) 0.0043(8) 0.0053(7) -0.0041(8)
O1 0.031(2) 0.038(3) 0.078(3) 0.003(2) 0.013(2) 0.0053(19)
O2 0.086(4) 0.044(3) 0.059(3) 0.012(2) 0.019(3) 0.006(3)
O3 0.044(3) 0.172(8) 0.113(5) -0.081(5) -0.006(3) -0.001(4)
O4 0.090(4) 0.052(3) 0.125(5) -0.033(3) 0.061(4) -0.036(3)
O5 0.043(3) 0.045(3) 0.097(4) -0.012(3) -0.001(3) 0.000(2)
O6 0.056(3) 0.067(4) 0.071(3) -0.002(3) 0.023(3) 0.014(3)
O7 0.038(2) 0.031(3) 0.076(3) 0.004(2) 0.013(2) -0.0019(19)
O8 0.073(3) 0.043(3) 0.049(3) -0.002(2) 0.005(2) -0.011(3)
O9 0.047(3) 0.101(5) 0.067(3) 0.029(3) -0.001(2) 0.008(3)
O10 0.095(4) 0.034(3) 0.094(4) 0.017(3) 0.037(3) 0.013(3)
O11 0.052(3) 0.040(3) 0.082(4) 0.019(3) -0.001(3) -0.003(2)
O12 0.055(3) 0.064(3) 0.052(3) 0.011(2) 0.017(2) -0.014(2)
N1 0.040(3) 0.049(3) 0.056(4) -0.006(3) 0.010(3) -0.002(3)
N2 0.031(3) 0.042(3) 0.067(4) 0.001(3) 0.007(3) 0.005(2)
N3 0.048(3) 0.034(3) 0.046(3) 0.001(2) 0.007(3) 0.002(2)
N4 0.049(3) 0.023(3) 0.055(3) -0.003(2) 0.012(3) -0.002(2)
C1 0.042(4) 0.047(5) 0.060(4) 0.002(3) 0.010(3) 0.005(3)
C2 0.024(3) 0.045(4) 0.059(4) 0.010(3) -0.003(3) -0.005(3)
C3 0.037(3) 0.035(3) 0.056(4) -0.004(3) 0.011(3) -0.001(3)
C4 0.037(3) 0.032(3) 0.062(4) 0.000(3) 0.010(3) 0.002(3)
C5 0.047(4) 0.032(4) 0.064(4) 0.005(3) 0.015(3) -0.004(3)
C6 0.032(3) 0.031(3) 0.086(5) 0.006(3) 0.012(3) -0.001(3)
C7 0.042(4) 0.059(5) 0.044(4) -0.007(3) 0.004(3) 0.002(3)
C8 0.044(4) 0.084(6) 0.060(5) 0.014(4) 0.009(4) 0.000(4)
C9 0.099(7) 0.079(6) 0.076(6) -0.005(5) 0.038(5) -0.010(6)
C10 0.058(5) 0.069(6) 0.073(5) 0.006(4) 0.024(4) 0.000(4)
C11 0.050(5) 0.128(9) 0.072(6) -0.009(6) 0.006(4) 0.033(5)
C12 0.068(5) 0.090(6) 0.057(5) 0.009(4) 0.020(4) 0.017(5)
C13 0.064(6) 0.100(8) 0.163(10) 0.008(7) 0.042(6) 0.010(6)
C14 0.030(3) 0.032(4) 0.070(4) -0.001(3) 0.007(3) 0.006(3)
C15 0.042(4) 0.071(5) 0.090(6) -0.018(5) 0.013(4) 0.006(4)
C16 0.066(6) 0.082(7) 0.090(7) -0.026(6) -0.022(5) 0.001(5)
C17 0.062(6) 0.116(9) 0.092(7) -0.030(7) -0.020(5) 0.022(6)
C18 0.115(9) 0.074(7) 0.111(8) 0.021(6) 0.001(7) 0.013(6)
C19 0.051(4) 0.059(5) 0.075(5) -0.005(4) 0.000(4) 0.000(4)
C20 0.093(8) 0.33(2) 0.106(9) -0.012(12) -0.022(7) 0.083(12)
C21 0.050(4) 0.048(4) 0.047(4) -0.011(3) 0.009(3) -0.019(3)
C22 0.033(3) 0.020(3) 0.060(4) 0.001(3) 0.005(3) -0.003(2)
C23 0.033(3) 0.021(3) 0.054(4) 0.002(3) 0.006(3) -0.003(3)
C24 0.036(3) 0.039(4) 0.048(4) -0.001(3) 0.005(3) -0.007(3)
C25 0.061(4) 0.029(4) 0.055(4) -0.004(3) 0.011(3) -0.003(3)
C26 0.048(4) 0.042(4) 0.054(4) -0.007(3) 0.019(3) -0.001(3)
C27 0.036(3) 0.050(4) 0.047(4) 0.016(3) 0.003(3) 0.000(3)
C28 0.049(4) 0.055(4) 0.054(4) -0.003(4) 0.006(3) -0.002(4)
C29 0.075(6) 0.061(5) 0.071(5) 0.003(4) 0.026(4) 0.020(4)
C30 0.064(5) 0.082(7) 0.077(6) 0.026(5) 0.025(5) 0.005(5)
C31 0.054(5) 0.131(9) 0.077(6) -0.001(6) 0.013(5) -0.042(6)
C32 0.074(5) 0.059(5) 0.067(5) 0.004(4) 0.010(4) -0.021(4)
C33 0.078(7) 0.124(10) 0.178(12) 0.045(9) 0.064(7) 0.026(7)
C34 0.039(3) 0.027(3) 0.064(4) -0.008(3) 0.015(3) -0.009(3)
C35 0.049(4) 0.062(5) 0.075(5) -0.008(4) 0.010(4) 0.001(4)
C36 0.079(6) 0.065(6) 0.072(6) -0.019(4) 0.013(5) -0.006(5)
C37 0.071(6) 0.118(9) 0.060(5) -0.021(5) 0.007(4) -0.034(6)
C38 0.041(4) 0.063(5) 0.066(5) -0.001(4) -0.002(4) -0.006(4)
C39 0.040(4) 0.046(4) 0.063(4) 0.008(3) 0.014(3) 0.000(3)
C40 0.151(11) 0.38(3) 0.053(6) -0.032(11) -0.022(7) -0.079(16)

_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 O3 1.411(7) . ?
S1 O4 1.425(6) . ?
S1 N1 1.626(6) . ?
S1 C7 1.781(6) . ?
S2 O6 1.431(5) . ?
S2 O5 1.443(5) . ?
S2 N2 1.636(5) . ?
S2 C14 1.728(7) . ?
S3 O9 1.408(5) . ?
S3 O10 1.447(6) . ?
S3 N3 1.622(5) . ?
S3 C27 1.731(6) . ?
S4 O12 1.428(5) . ?
S4 O11 1.444(5) . ?
S4 N4 1.649(5) . ?
S4 C34 1.734(6) . ?
O1 C3 1.416(7) . ?
O1 H1 0.8200 . ?
O2 C5 1.395(8) . ?
O2 H2 0.8200 . ?
O7 C23 1.410(7) . ?
O7 H7 0.8200 . ?
O8 C25 1.402(8) . ?
O8 H8 0.8200 . ?
N1 C1 1.451(9) . ?
N1 C4 1.477(8) . ?
N2 C2 1.461(8) . ?
N2 C6 1.502(8) . ?
N3 C21 1.471(8) . ?
N3 C24 1.500(8) . ?
N4 C22 1.473(8) . ?
N4 C26 1.476(8) . ?
C1 C2 1.506(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.559(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.520(9) . ?
C3 H3 0.9800 . ?
C4 C5 1.538(9) . ?
C4 H4 0.9800 . ?
C5 C6 1.538(9) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.345(10) . ?
C7 C12 1.385(10) . ?
C8 C9 1.349(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.416(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.309(12) . ?
C10 C13 1.513(12) . ?
C11 C12 1.407(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.384(10) . ?
C14 C15 1.424(9) . ?
C15 C16 1.372(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.336(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.428(14) . ?
C17 C20 1.559(15) . ?
C18 C19 1.397(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.545(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.523(8) . ?
C22 H22 0.9800 . ?
C23 C24 1.545(8) . ?
C23 H23 0.9800 . ?
C24 C25 1.546(9) . ?
C24 H24 0.9800 . ?
C25 C26 1.590(9) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.411(9) . ?
C27 C28 1.436(9) . ?
C28 C29 1.385(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.452(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.322(13) . ?
C30 C33 1.528(12) . ?
C31 C32 1.405(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.383(9) . ?
C34 C39 1.407(9) . ?
C35 C36 1.386(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(11) . ?
C37 C40 1.562(12) . ?
C38 C39 1.376(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O3 S1 O4 120.1(4) . . ?
O3 S1 N1 105.3(3) . . ?
O4 S1 N1 106.2(3) . . ?
O3 S1 C7 108.9(4) . . ?
O4 S1 C7 106.7(4) . . ?
N1 S1 C7 109.3(3) . . ?
O6 S2 O5 118.0(3) . . ?
O6 S2 N2 108.0(3) . . ?
O5 S2 N2 105.9(3) . . ?
O6 S2 C14 109.7(3) . . ?
O5 S2 C14 107.6(3) . . ?
N2 S2 C14 107.0(3) . . ?
O9 S3 O10 120.1(3) . . ?
O9 S3 N3 106.8(3) . . ?
O10 S3 N3 106.8(3) . . ?
O9 S3 C27 108.2(3) . . ?
O10 S3 C27 105.6(3) . . ?
N3 S3 C27 109.0(3) . . ?
O12 S4 O11 119.4(3) . . ?
O12 S4 N4 106.6(3) . . ?
O11 S4 N4 107.1(3) . . ?
O12 S4 C34 108.7(3) . . ?
O11 S4 C34 106.3(3) . . ?
N4 S4 C34 108.5(3) . . ?
C3 O1 H1 109.5 . . ?
C5 O2 H2 109.5 . . ?
C23 O7 H7 109.5 . . ?
C25 O8 H8 109.5 . . ?
C1 N1 C4 108.7(5) . . ?
C1 N1 S1 122.9(5) . . ?
C4 N1 S1 120.4(4) . . ?
C2 N2 C6 114.9(5) . . ?
C2 N2 S2 119.4(5) . . ?
C6 N2 S2 116.3(4) . . ?
C21 N3 C24 110.6(5) . . ?
C21 N3 S3 121.8(4) . . ?
C24 N3 S3 119.7(4) . . ?
C22 N4 C26 116.8(5) . . ?
C22 N4 S4 117.8(4) . . ?
C26 N4 S4 114.7(4) . . ?
N1 C1 C2 104.5(5) . . ?
N1 C1 H1A 110.9 . . ?
C2 C1 H1A 110.9 . . ?
N1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
N2 C2 C1 115.0(5) . . ?
N2 C2 C3 105.0(5) . . ?
C1 C2 C3 102.0(5) . . ?
N2 C2 H2A 111.4 . . ?
C1 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
O1 C3 C4 112.9(5) . . ?
O1 C3 C2 107.1(5) . . ?
C4 C3 C2 97.3(5) . . ?
O1 C3 H3 112.8 . . ?
C4 C3 H3 112.8 . . ?
C2 C3 H3 112.8 . . ?
N1 C4 C3 104.1(5) . . ?
N1 C4 C5 110.1(5) . . ?
C3 C4 C5 110.2(5) . . ?
N1 C4 H4 110.7 . . ?
C3 C4 H4 110.7 . . ?
C5 C4 H4 110.7 . . ?
O2 C5 C4 111.4(5) . . ?
O2 C5 C6 109.6(6) . . ?
C4 C5 C6 107.4(5) . . ?
O2 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
N2 C6 C5 110.8(5) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 121.9(7) . . ?
C8 C7 S1 120.5(6) . . ?
C12 C7 S1 117.6(6) . . ?
C7 C8 C9 121.0(8) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C10 119.9(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 116.9(8) . . ?
C11 C10 C13 123.5(9) . . ?
C9 C10 C13 119.6(8) . . ?
C10 C11 C12 125.5(8) . . ?
C10 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C7 C12 C11 114.5(8) . . ?
C7 C12 H12 122.7 . . ?
C11 C12 H12 122.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.2(7) . . ?
C19 C14 S2 120.4(5) . . ?
C15 C14 S2 121.3(6) . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 121.1(9) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.9(9) . . ?
C16 C17 C20 128.1(11) . . ?
C18 C17 C20 111.6(12) . . ?
C19 C18 C17 119.1(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.4 . . ?
C14 C19 C18 120.3(8) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 102.1(5) . . ?
N3 C21 H21A 111.4 . . ?
C22 C21 H21A 111.4 . . ?
N3 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
N4 C22 C23 106.6(5) . . ?
N4 C22 C21 114.0(5) . . ?
C23 C22 C21 102.7(5) . . ?
N4 C22 H22 111.1 . . ?
C23 C22 H22 111.1 . . ?
C21 C22 H22 111.1 . . ?
O7 C23 C22 108.3(5) . . ?
O7 C23 C24 111.5(5) . . ?
C22 C23 C24 99.1(4) . . ?
O7 C23 H23 112.4 . . ?
C22 C23 H23 112.4 . . ?
C24 C23 H23 112.4 . . ?
N3 C24 C23 101.7(5) . . ?
N3 C24 C25 107.8(5) . . ?
C23 C24 C25 109.3(5) . . ?
N3 C24 H24 112.5 . . ?
C23 C24 H24 112.5 . . ?
C25 C24 H24 112.5 . . ?
O8 C25 C24 109.3(5) . . ?
O8 C25 C26 109.7(5) . . ?
C24 C25 C26 110.3(5) . . ?
O8 C25 H25 109.2 . . ?
C24 C25 H25 109.2 . . ?
C26 C25 H25 109.2 . . ?
N4 C26 C25 107.3(5) . . ?
N4 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
N4 C26 H26B 110.3 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C32 C27 C28 120.7(6) . . ?
C32 C27 S3 120.4(6) . . ?
C28 C27 S3 118.9(5) . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.1(8) . . ?
C31 C30 C33 123.7(10) . . ?
C29 C30 C33 117.1(9) . . ?
C30 C31 C32 124.3(8) . . ?
C30 C31 H31 117.8 . . ?
C32 C31 H31 117.8 . . ?
C31 C32 C27 117.1(8) . . ?
C31 C32 H32 121.5 . . ?
C27 C32 H32 121.4 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 119.7(6) . . ?
C35 C34 S4 121.3(5) . . ?
C39 C34 S4 118.9(5) . . ?
C36 C35 C34 119.5(7) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 118.5(8) . . ?
C38 C37 C40 117.3(11) . . ?
C36 C37 C40 124.2(10) . . ?
C37 C38 C39 122.2(8) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 118.9(7) . . ?
C38 C39 H39 120.6 . . ?
C34 C39 H39 120.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
O3 S1 N1 C1 40.7(6) . . . . ?
O4 S1 N1 C1 169.0(5) . . . . ?
C7 S1 N1 C1 -76.2(6) . . . . ?
O3 S1 N1 C4 -174.1(5) . . . . ?
O4 S1 N1 C4 -45.8(5) . . . . ?
C7 S1 N1 C4 69.0(5) . . . . ?
O6 S2 N2 C2 -178.5(4) . . . . ?
O5 S2 N2 C2 54.2(5) . . . . ?
C14 S2 N2 C2 -60.4(5) . . . . ?
O6 S2 N2 C6 -33.4(6) . . . . ?
O5 S2 N2 C6 -160.7(5) . . . . ?
C14 S2 N2 C6 84.7(6) . . . . ?
O9 S3 N3 C21 39.6(6) . . . . ?
O10 S3 N3 C21 169.3(5) . . . . ?
C27 S3 N3 C21 -77.0(6) . . . . ?
O9 S3 N3 C24 -174.3(4) . . . . ?
O10 S3 N3 C24 -44.6(5) . . . . ?
C27 S3 N3 C24 69.1(5) . . . . ?
O12 S4 N4 C22 -177.9(4) . . . . ?
O11 S4 N4 C22 53.3(5) . . . . ?
C34 S4 N4 C22 -61.0(5) . . . . ?
O12 S4 N4 C26 -34.5(5) . . . . ?
O11 S4 N4 C26 -163.3(5) . . . . ?
C34 S4 N4 C26 82.3(5) . . . . ?
C4 N1 C1 C2 8.1(7) . . . . ?
S1 N1 C1 C2 156.9(4) . . . . ?
C6 N2 C2 C1 -45.5(7) . . . . ?
S2 N2 C2 C1 100.0(6) . . . . ?
C6 N2 C2 C3 65.7(6) . . . . ?
S2 N2 C2 C3 -148.8(4) . . . . ?
N1 C1 C2 N2 78.2(7) . . . . ?
N1 C1 C2 C3 -34.8(6) . . . . ?
N2 C2 C3 O1 169.7(5) . . . . ?
C1 C2 C3 O1 -70.0(6) . . . . ?
N2 C2 C3 C4 -73.5(6) . . . . ?
C1 C2 C3 C4 46.7(5) . . . . ?
C1 N1 C4 C3 22.6(6) . . . . ?
S1 N1 C4 C3 -127.1(5) . . . . ?
C1 N1 C4 C5 -95.5(6) . . . . ?
S1 N1 C4 C5 114.8(5) . . . . ?
O1 C3 C4 N1 70.2(6) . . . . ?
C2 C3 C4 N1 -41.9(5) . . . . ?
O1 C3 C4 C5 -171.8(5) . . . . ?
C2 C3 C4 C5 76.1(6) . . . . ?
N1 C4 C5 O2 171.1(5) . . . . ?
C3 C4 C5 O2 56.8(7) . . . . ?
N1 C4 C5 C6 51.0(7) . . . . ?
C3 C4 C5 C6 -63.3(7) . . . . ?
C2 N2 C6 C5 -49.9(8) . . . . ?
S2 N2 C6 C5 163.5(5) . . . . ?
O2 C5 C6 N2 -76.7(7) . . . . ?
C4 C5 C6 N2 44.6(7) . . . . ?
O3 S1 C7 C8 -27.0(7) . . . . ?
O4 S1 C7 C8 -157.9(6) . . . . ?
N1 S1 C7 C8 87.6(6) . . . . ?
O3 S1 C7 C12 154.0(6) . . . . ?
O4 S1 C7 C12 23.1(7) . . . . ?
N1 S1 C7 C12 -91.4(7) . . . . ?
C12 C7 C8 C9 -1.9(12) . . . . ?
S1 C7 C8 C9 179.1(6) . . . . ?
C7 C8 C9 C10 4.4(13) . . . . ?
C8 C9 C10 C11 -2.3(13) . . . . ?
C8 C9 C10 C13 177.4(9) . . . . ?
C9 C10 C11 C12 -2.5(15) . . . . ?
C13 C10 C11 C12 177.8(9) . . . . ?
C8 C7 C12 C11 -2.5(11) . . . . ?
S1 C7 C12 C11 176.5(6) . . . . ?
C10 C11 C12 C7 4.8(14) . . . . ?
O6 S2 C14 C19 -146.7(5) . . . . ?
O5 S2 C14 C19 -17.1(6) . . . . ?
N2 S2 C14 C19 96.4(6) . . . . ?
O6 S2 C14 C15 36.5(6) . . . . ?
O5 S2 C14 C15 166.0(5) . . . . ?
N2 S2 C14 C15 -80.5(6) . . . . ?
C19 C14 C15 C16 1.1(10) . . . . ?
S2 C14 C15 C16 178.0(6) . . . . ?
C14 C15 C16 C17 -4.0(13) . . . . ?
C15 C16 C17 C18 7.8(15) . . . . ?
C15 C16 C17 C20 -179.8(10) . . . . ?
C16 C17 C18 C19 -8.8(14) . . . . ?
C20 C17 C18 C19 177.6(9) . . . . ?
C15 C14 C19 C18 -2.3(11) . . . . ?
S2 C14 C19 C18 -179.2(6) . . . . ?
C17 C18 C19 C14 6.0(13) . . . . ?
C24 N3 C21 C22 8.5(6) . . . . ?
S3 N3 C21 C22 157.4(4) . . . . ?
C26 N4 C22 C23 67.6(6) . . . . ?
S4 N4 C22 C23 -149.8(4) . . . . ?
C26 N4 C22 C21 -44.9(7) . . . . ?
S4 N4 C22 C21 97.7(5) . . . . ?
N3 C21 C22 N4 79.3(6) . . . . ?
N3 C21 C22 C23 -35.6(6) . . . . ?
N4 C22 C23 O7 171.6(4) . . . . ?
C21 C22 C23 O7 -68.2(6) . . . . ?
N4 C22 C23 C24 -72.0(5) . . . . ?
C21 C22 C23 C24 48.1(5) . . . . ?
C21 N3 C24 C23 21.1(6) . . . . ?
S3 N3 C24 C23 -128.5(4) . . . . ?
C21 N3 C24 C25 -93.9(6) . . . . ?
S3 N3 C24 C25 116.5(5) . . . . ?
O7 C23 C24 N3 72.1(5) . . . . ?
C22 C23 C24 N3 -41.8(5) . . . . ?
O7 C23 C24 C25 -174.1(5) . . . . ?
C22 C23 C24 C25 72.0(6) . . . . ?
N3 C24 C25 O8 169.7(5) . . . . ?
C23 C24 C25 O8 59.9(6) . . . . ?
N3 C24 C25 C26 49.0(7) . . . . ?
C23 C24 C25 C26 -60.8(6) . . . . ?
C22 N4 C26 C25 -50.3(7) . . . . ?
S4 N4 C26 C25 166.0(4) . . . . ?
O8 C25 C26 N4 -75.4(6) . . . . ?
C24 C25 C26 N4 45.0(7) . . . . ?
O9 S3 C27 C32 149.1(6) . . . . ?
O10 S3 C27 C32 19.3(6) . . . . ?
N3 S3 C27 C32 -95.1(6) . . . . ?
O9 S3 C27 C28 -31.6(6) . . . . ?
O10 S3 C27 C28 -161.4(5) . . . . ?
N3 S3 C27 C28 84.2(5) . . . . ?
C32 C27 C28 C29 -0.7(10) . . . . ?
S3 C27 C28 C29 -180.0(6) . . . . ?
C27 C28 C29 C30 2.0(11) . . . . ?
C28 C29 C30 C31 -0.1(12) . . . . ?
C28 C29 C30 C33 178.4(8) . . . . ?
C29 C30 C31 C32 -3.3(15) . . . . ?
C33 C30 C31 C32 178.3(9) . . . . ?
C30 C31 C32 C27 4.6(14) . . . . ?
C28 C27 C32 C31 -2.4(10) . . . . ?
S3 C27 C32 C31 176.8(6) . . . . ?
O12 S4 C34 C35 -143.6(6) . . . . ?
O11 S4 C34 C35 -13.9(6) . . . . ?
N4 S4 C34 C35 100.9(6) . . . . ?
O12 S4 C34 C39 38.6(6) . . . . ?
O11 S4 C34 C39 168.3(5) . . . . ?
N4 S4 C34 C39 -76.8(5) . . . . ?
C39 C34 C35 C36 0.2(10) . . . . ?
S4 C34 C35 C36 -177.5(6) . . . . ?
C34 C35 C36 C37 1.4(12) . . . . ?
C35 C36 C37 C38 -1.9(13) . . . . ?
C35 C36 C37 C40 179.0(10) . . . . ?
C36 C37 C38 C39 0.8(12) . . . . ?
C40 C37 C38 C39 180.0(9) . . . . ?
C37 C38 C39 C34 0.7(10) . . . . ?
C35 C34 C39 C38 -1.2(9) . . . . ?
S4 C34 C39 C38 176.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.139
#===END