# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        G.Sanjayan
_publ_contact_author_email       gj.sanjayan@ncl.res.in
loop_
_publ_author_name
G.Sanjayan
'Gowri Priya'
'Amol Kotmale'
'Rupesh Gawade'
'Vedavati Puranik'
'Pattuparambil Rajamohanan'
'Sourav Pal'
'Deepti Mishra'

data_C17H24N2O5SCompound1a
_database_code_depnum_ccdc_archive 'CCDC 866203'
#TrackingRef '- 1a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            foldamers
_chemical_melting_point          '68-70 degree centigrade'
_chemical_formula_moiety         'C17 H24 N2 O5 S'
_chemical_formula_sum            'C17 H24 N2 O5 S'
_chemical_formula_weight         368.44

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           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.2214(4)
_cell_length_b                   9.2214(4)
_cell_length_c                   46.482(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3952.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5992
_cell_measurement_theta_min      2.208
_cell_measurement_theta_max      20.547

_exptl_crystal_description       plate
_exptl_crystal_colour            paleyellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46376
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3674
_reflns_number_gt                3083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  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^)+(0.0782P)^2^+0.3348P] 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    riding
_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   0.04(11)
_refine_ls_number_reflns         3674
_refine_ls_number_parameters     248
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C13' C 0.2946(18) 0.6049(16) 0.0735(5) 0.181(7) Uani 0.40 1 d PU A 3
S S 0.51667(8) -0.09493(7) 0.124609(15) 0.0819(2) Uani 1 1 d . C .
O1 O 0.8100(2) 0.1356(3) 0.00003(5) 0.1062(7) Uani 1 1 d . . .
O2 O 0.7649(2) -0.1876(2) 0.09668(5) 0.0948(6) Uani 1 1 d . C .
O3 O 0.6107(2) 0.31964(18) 0.07370(4) 0.0790(5) Uani 1 1 d . C .
O4 O 0.4116(2) 0.39913(19) 0.09645(5) 0.0931(6) Uani 1 1 d . A .
O5 O 0.71085(19) -0.0541(2) 0.02422(4) 0.0861(6) Uani 1 1 d . . .
N1 N 0.9017(2) 0.0564(2) 0.04261(5) 0.0741(5) Uani 1 1 d . C .
N2 N 0.7015(2) 0.0426(2) 0.08739(4) 0.0660(5) Uani 1 1 d . C .
H2 H 0.7259 0.1200 0.0783 0.079 Uiso 1 1 calc R . .
C1 C 0.8074(3) 0.0528(3) 0.02021(6) 0.0794(7) Uani 1 1 d . . .
C2 C 0.9139(3) -0.0589(3) 0.06411(6) 0.0721(6) Uani 1 1 d . C .
H2A H 0.9297 -0.1511 0.0541 0.087 Uiso 1 1 calc R . .
C3 C 1.0530(3) -0.0187(5) 0.08034(8) 0.1074(10) Uani 1 1 d . . .
H3A H 1.0310 0.0418 0.0968 0.129 Uiso 1 1 calc R B 1
H3B H 1.1028 -0.1051 0.0869 0.129 Uiso 1 1 calc R B 1
C4 C 1.1416(8) 0.0603(10) 0.05961(18) 0.108(3) Uani 0.60 1 d P C 1
H4A H 1.1942 -0.0060 0.0472 0.130 Uiso 0.60 1 calc PR C 1
H4B H 1.2105 0.1231 0.0693 0.130 Uiso 0.60 1 calc PR C 1
C4' C 1.0995(13) 0.1199(13) 0.0692(2) 0.100(3) Uani 0.40 1 d P C 2
H4'1 H 1.0759 0.1955 0.0830 0.120 Uiso 0.40 1 calc PR C 2
H4'2 H 1.2038 0.1192 0.0666 0.120 Uiso 0.40 1 calc PR C 2
C5 C 1.0294(3) 0.1504(4) 0.04214(7) 0.0972(9) Uani 1 1 d . . .
H5A H 1.0098 0.2428 0.0513 0.117 Uiso 1 1 calc R C 1
H5B H 1.0627 0.1673 0.0226 0.117 Uiso 1 1 calc R C 1
C6 C 0.7869(3) -0.0755(3) 0.08400(5) 0.0692(6) Uani 1 1 d . . .
C7 C 0.5782(3) 0.0490(2) 0.10430(5) 0.0608(5) Uani 1 1 d . . .
C8 C 0.4888(2) 0.1672(2) 0.10677(5) 0.0606(5) Uani 1 1 d . C .
C9 C 0.3714(3) 0.1403(3) 0.12593(6) 0.0759(7) Uani 1 1 d . . .
H9 H 0.3012 0.2090 0.1305 0.091 Uiso 1 1 calc R C .
C10 C 0.3730(3) 0.0069(3) 0.13661(6) 0.0872(8) Uani 1 1 d . C .
H10 H 0.3034 -0.0280 0.1493 0.105 Uiso 1 1 calc R . .
C11 C 0.5124(3) 0.3008(2) 0.09050(5) 0.0651(6) Uani 1 1 d . . .
C12 C 0.4121(4) 0.5327(3) 0.08002(10) 0.1128(12) Uani 1 1 d . . .
H12A H 0.4747 0.5996 0.0903 0.135 Uiso 1 1 calc R A 3
H12B H 0.4603 0.5111 0.0620 0.135 Uiso 1 1 calc R A 3
C13 C 0.3042(9) 0.5153(8) 0.05804(16) 0.122(3) Uani 0.60 1 d PU A 4
H13A H 0.2143 0.4858 0.0667 0.183 Uiso 0.60 1 calc PR A 4
H13B H 0.3354 0.4427 0.0446 0.183 Uiso 0.60 1 calc PR A 4
H13C H 0.2907 0.6057 0.0482 0.183 Uiso 0.60 1 calc PR A 4
C14 C 0.5683(3) -0.0552(4) 0.00960(6) 0.0936(9) Uani 1 1 d . . .
C15 C 0.5871(4) -0.0865(5) -0.02203(7) 0.1116(11) Uani 1 1 d . . .
H15A H 0.6340 -0.0058 -0.0312 0.167 Uiso 1 1 calc R . .
H15B H 0.4938 -0.1018 -0.0307 0.167 Uiso 1 1 calc R . .
H15C H 0.6453 -0.1720 -0.0244 0.167 Uiso 1 1 calc R . .
C16 C 0.4930(4) 0.0882(5) 0.01527(7) 0.1205(13) Uani 1 1 d . . .
H16A H 0.4926 0.1074 0.0356 0.181 Uiso 1 1 calc R . .
H16B H 0.3950 0.0834 0.0084 0.181 Uiso 1 1 calc R . .
H16C H 0.5436 0.1645 0.0055 0.181 Uiso 1 1 calc R . .
C17 C 0.4923(4) -0.1801(5) 0.02471(8) 0.1273(14) Uani 1 1 d . . .
H17A H 0.5384 -0.2698 0.0196 0.191 Uiso 1 1 calc R . .
H17B H 0.3924 -0.1828 0.0190 0.191 Uiso 1 1 calc R . .
H17C H 0.4982 -0.1666 0.0452 0.191 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
C13' 0.144(11) 0.118(10) 0.281(19) 0.058(11) 0.057(12) 0.010(9)
S 0.0954(5) 0.0582(3) 0.0922(4) 0.0186(3) 0.0189(4) -0.0021(3)
O1 0.1087(16) 0.1175(16) 0.0925(13) 0.0361(13) 0.0102(12) -0.0088(13)
O2 0.1049(14) 0.0637(11) 0.1158(14) 0.0293(11) 0.0173(12) 0.0175(10)
O3 0.0785(12) 0.0622(10) 0.0962(12) 0.0199(9) 0.0060(10) -0.0036(8)
O4 0.0821(12) 0.0591(10) 0.1380(16) 0.0160(10) 0.0075(12) 0.0120(9)
O5 0.0624(10) 0.1036(14) 0.0924(11) 0.0284(10) -0.0086(9) -0.0065(9)
N1 0.0600(11) 0.0715(13) 0.0908(13) 0.0107(11) 0.0057(11) -0.0035(10)
N2 0.0659(12) 0.0514(10) 0.0807(12) 0.0097(9) 0.0060(10) 0.0016(8)
C1 0.0698(16) 0.0808(17) 0.0877(17) 0.0181(14) 0.0143(14) 0.0022(13)
C2 0.0608(13) 0.0647(14) 0.0910(16) 0.0004(12) -0.0015(12) 0.0084(11)
C3 0.0711(18) 0.125(3) 0.126(3) 0.008(2) -0.0195(17) -0.0063(18)
C4 0.069(4) 0.147(7) 0.109(5) -0.034(4) 0.012(3) -0.022(4)
C4' 0.089(7) 0.115(9) 0.097(7) -0.005(6) -0.011(6) -0.020(6)
C5 0.089(2) 0.097(2) 0.106(2) -0.0032(18) 0.0168(17) -0.0293(18)
C6 0.0708(15) 0.0543(13) 0.0824(15) 0.0087(11) -0.0042(12) 0.0033(11)
C7 0.0657(13) 0.0532(12) 0.0637(12) 0.0075(9) -0.0011(10) -0.0054(10)
C8 0.0590(12) 0.0535(12) 0.0692(13) -0.0005(10) -0.0036(10) -0.0054(10)
C9 0.0722(16) 0.0676(14) 0.0878(16) -0.0033(13) 0.0134(13) -0.0023(12)
C10 0.092(2) 0.0779(17) 0.0919(17) 0.0077(14) 0.0274(14) -0.0106(14)
C11 0.0645(14) 0.0527(12) 0.0782(14) 0.0036(10) -0.0109(12) -0.0051(11)
C12 0.109(2) 0.0625(17) 0.167(3) 0.0253(19) -0.024(2) 0.0077(18)
C13 0.130(6) 0.094(4) 0.141(6) 0.059(4) -0.052(5) -0.023(4)
C14 0.0618(15) 0.136(3) 0.0833(17) 0.0191(17) -0.0037(13) 0.0020(17)
C15 0.093(2) 0.147(3) 0.095(2) -0.006(2) -0.0050(18) 0.016(2)
C16 0.085(2) 0.177(4) 0.100(2) -0.005(2) -0.0054(17) 0.041(2)
C17 0.083(2) 0.171(4) 0.127(3) 0.030(3) -0.010(2) -0.038(2)

_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
C13' C12 1.308(16) . ?
S C10 1.717(3) . ?
S C7 1.725(2) . ?
O1 C1 1.209(3) . ?
O2 C6 1.207(3) . ?
O3 C11 1.209(3) . ?
O4 C11 1.328(3) . ?
O4 C12 1.449(4) . ?
O5 C1 1.342(3) . ?
O5 C14 1.479(3) . ?
N1 C1 1.357(3) . ?
N1 C5 1.463(4) . ?
N1 C2 1.463(3) . ?
N2 C6 1.353(3) . ?
N2 C7 1.383(3) . ?
N2 H2 0.8600 . ?
C2 C6 1.500(3) . ?
C2 C3 1.533(4) . ?
C2 H2A 0.9800 . ?
C3 C4' 1.443(12) . ?
C3 C4 1.458(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.556(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4' C5 1.443(12) . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.371(3) . ?
C8 C9 1.423(3) . ?
C8 C11 1.462(3) . ?
C9 C10 1.327(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.436(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.509(5) . ?
C14 C16 1.516(5) . ?
C14 C17 1.520(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C10 S C7 90.61(12) . . ?
C11 O4 C12 117.9(3) . . ?
C1 O5 C14 122.1(2) . . ?
C1 N1 C5 121.3(2) . . ?
C1 N1 C2 123.8(2) . . ?
C5 N1 C2 112.3(2) . . ?
C6 N2 C7 125.4(2) . . ?
C6 N2 H2 117.3 . . ?
C7 N2 H2 117.3 . . ?
O1 C1 O5 125.8(3) . . ?
O1 C1 N1 124.5(3) . . ?
O5 C1 N1 109.7(2) . . ?
N1 C2 C6 115.8(2) . . ?
N1 C2 C3 103.0(2) . . ?
C6 C2 C3 112.0(2) . . ?
N1 C2 H2A 108.6 . . ?
C6 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C4' C3 C4 32.3(4) . . ?
C4' C3 C2 106.6(5) . . ?
C4 C3 C2 105.3(4) . . ?
C4' C3 H3A 80.6 . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4' C3 H3B 134.4 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 C5 103.8(5) . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C5 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C5 C4' C3 110.6(7) . . ?
C5 C4' H4'1 109.5 . . ?
C3 C4' H4'1 109.5 . . ?
C5 C4' H4'2 109.5 . . ?
C3 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 108.1 . . ?
C4' C5 N1 103.4(5) . . ?
C4' C5 C4 31.0(4) . . ?
N1 C5 C4 102.2(4) . . ?
C4' C5 H5A 82.6 . . ?
N1 C5 H5A 111.3 . . ?
C4 C5 H5A 111.3 . . ?
C4' C5 H5B 134.9 . . ?
N1 C5 H5B 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
O2 C6 N2 122.3(2) . . ?
O2 C6 C2 121.3(2) . . ?
N2 C6 C2 116.3(2) . . ?
C8 C7 N2 125.16(19) . . ?
C8 C7 S 111.59(17) . . ?
N2 C7 S 123.24(17) . . ?
C7 C8 C9 111.8(2) . . ?
C7 C8 C11 122.5(2) . . ?
C9 C8 C11 125.7(2) . . ?
C10 C9 C8 112.8(2) . . ?
C10 C9 H9 123.6 . . ?
C8 C9 H9 123.6 . . ?
C9 C10 S 113.2(2) . . ?
C9 C10 H10 123.4 . . ?
S C10 H10 123.4 . . ?
O3 C11 O4 124.2(2) . . ?
O3 C11 C8 124.5(2) . . ?
O4 C11 C8 111.3(2) . . ?
C13' C12 C13 46.9(9) . . ?
C13' C12 O4 123.5(7) . . ?
C13 C12 O4 106.1(4) . . ?
C13' C12 H12A 106.5 . . ?
C13 C12 H12A 146.5 . . ?
O4 C12 H12A 106.5 . . ?
C13' C12 H12B 106.5 . . ?
C13 C12 H12B 71.3 . . ?
O4 C12 H12B 106.5 . . ?
H12A C12 H12B 106.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
O5 C14 C15 110.3(2) . . ?
O5 C14 C16 108.8(3) . . ?
C15 C14 C16 112.9(3) . . ?
O5 C14 C17 101.7(2) . . ?
C15 C14 C17 111.0(3) . . ?
C16 C14 C17 111.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C14 O5 C1 O1 -20.4(5) . . . . ?
C14 O5 C1 N1 158.6(2) . . . . ?
C5 N1 C1 O1 -8.8(4) . . . . ?
C2 N1 C1 O1 -168.6(3) . . . . ?
C5 N1 C1 O5 172.2(2) . . . . ?
C2 N1 C1 O5 12.4(3) . . . . ?
C1 N1 C2 C6 -68.7(3) . . . . ?
C5 N1 C2 C6 129.9(3) . . . . ?
C1 N1 C2 C3 168.7(2) . . . . ?
C5 N1 C2 C3 7.3(3) . . . . ?
N1 C2 C3 C4' 5.7(6) . . . . ?
C6 C2 C3 C4' -119.4(6) . . . . ?
N1 C2 C3 C4 -27.9(5) . . . . ?
C6 C2 C3 C4 -153.0(4) . . . . ?
C4' C3 C4 C5 -59.9(12) . . . . ?
C2 C3 C4 C5 37.1(6) . . . . ?
C4 C3 C4' C5 75.5(12) . . . . ?
C2 C3 C4' C5 -17.0(9) . . . . ?
C3 C4' C5 N1 20.9(9) . . . . ?
C3 C4' C5 C4 -70.6(12) . . . . ?
C1 N1 C5 C4' -179.2(6) . . . . ?
C2 N1 C5 C4' -17.2(6) . . . . ?
C1 N1 C5 C4 -147.4(4) . . . . ?
C2 N1 C5 C4 14.5(4) . . . . ?
C3 C4 C5 C4' 64.1(11) . . . . ?
C3 C4 C5 N1 -31.7(5) . . . . ?
C7 N2 C6 O2 -2.8(4) . . . . ?
C7 N2 C6 C2 178.8(2) . . . . ?
N1 C2 C6 O2 158.7(3) . . . . ?
C3 C2 C6 O2 -83.6(4) . . . . ?
N1 C2 C6 N2 -23.0(3) . . . . ?
C3 C2 C6 N2 94.7(3) . . . . ?
C6 N2 C7 C8 -177.3(2) . . . . ?
C6 N2 C7 S 1.6(3) . . . . ?
C10 S C7 C8 -0.9(2) . . . . ?
C10 S C7 N2 -179.9(2) . . . . ?
N2 C7 C8 C9 -179.7(2) . . . . ?
S C7 C8 C9 1.4(3) . . . . ?
N2 C7 C8 C11 2.3(4) . . . . ?
S C7 C8 C11 -176.65(17) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C11 C8 C9 C10 176.7(2) . . . . ?
C8 C9 C10 S 0.6(3) . . . . ?
C7 S C10 C9 0.2(2) . . . . ?
C12 O4 C11 O3 5.4(4) . . . . ?
C12 O4 C11 C8 -174.3(2) . . . . ?
C7 C8 C11 O3 0.0(4) . . . . ?
C9 C8 C11 O3 -177.8(2) . . . . ?
C7 C8 C11 O4 179.8(2) . . . . ?
C9 C8 C11 O4 2.0(3) . . . . ?
C11 O4 C12 C13' 147.5(13) . . . . ?
C11 O4 C12 C13 98.9(5) . . . . ?
C1 O5 C14 C15 71.3(4) . . . . ?
C1 O5 C14 C16 -53.0(4) . . . . ?
C1 O5 C14 C17 -170.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.040

# Attachment '- 2b.cif'

##Title:Helical Folding in alpha/beta-Hybrid Peptides Without
##Inter-Residual Backbone Hydrogen-Bonding.
##Communicated Chem. Com.
##By Gowri Priya, Rupesh L. Gawade, Vedavati G. Puranik,
##Amol S. Kotmale, Pattuparambil R. Rajamohanan, and Gangadhar J. Sanjayan
##Division of Organic Chemistry,Central NMR Facility
##and Centre For Materials Characterisation
##National Chemical Laboratory Pune 411 008, India.

data_C15H20N2O5SCompound2b
_database_code_depnum_ccdc_archive 'CCDC 866201'
#TrackingRef '- 2b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            foldamers
_chemical_melting_point          '155-157 degree centigrade'
_chemical_formula_moiety         'C15 H20 N2 O5 S'
_chemical_formula_sum            'C15 H20 N2 O5 S'
_chemical_formula_weight         340.39

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           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   7.8940(7)
_cell_length_b                   10.9470(9)
_cell_length_c                   19.7800(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1709.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2365
_cell_measurement_theta_min      2.769
_cell_measurement_theta_max      23.592

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7939
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3001
_reflns_number_gt                2366
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  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^)+(0.0235P)^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    riding
_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   0.07(10)
_refine_ls_number_reflns         3001
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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
S S 1.01098(10) 1.22850(6) 1.00719(3) 0.0522(2) Uani 1 1 d . . .
O1 O 0.7532(2) 0.76313(16) 0.75006(8) 0.0517(5) Uani 1 1 d . . .
O2 O 0.7810(3) 0.77832(18) 1.03755(9) 0.0671(6) Uani 1 1 d . . .
O3 O 1.0037(3) 1.03029(15) 0.84119(8) 0.0519(5) Uani 1 1 d . . .
O4 O 1.0792(3) 1.22481(16) 0.86292(8) 0.0562(5) Uani 1 1 d . . .
H4 H 1.1239 1.2202 0.8256 0.084 Uiso 1 1 calc R . .
O5 O 0.6295(2) 0.84522(15) 0.84374(8) 0.0462(5) Uani 1 1 d . . .
N1 N 0.8366(3) 0.70923(18) 0.85687(9) 0.0375(5) Uani 1 1 d . . .
N2 N 0.8934(3) 0.89470(17) 0.95274(10) 0.0419(6) Uani 1 1 d . . .
H2 H 0.9252 0.8917 0.9112 0.050 Uiso 1 1 calc R . .
C1 C 0.7392(3) 0.7713(2) 0.81204(13) 0.0403(6) Uani 1 1 d . . .
C2 C 0.7820(3) 0.6897(2) 0.92788(12) 0.0397(6) Uani 1 1 d . . .
H2A H 0.6598 0.6739 0.9281 0.048 Uiso 1 1 calc R . .
C3 C 0.8750(4) 0.5707(2) 0.94849(14) 0.0513(8) Uani 1 1 d . . .
H3A H 0.9775 0.5891 0.9735 0.062 Uiso 1 1 calc R . .
H3B H 0.8026 0.5195 0.9762 0.062 Uiso 1 1 calc R . .
C4 C 0.9164(5) 0.5085(2) 0.88240(15) 0.0656(10) Uani 1 1 d . . .
H4A H 1.0134 0.4548 0.8873 0.079 Uiso 1 1 calc R . .
H4B H 0.8207 0.4613 0.8662 0.079 Uiso 1 1 calc R . .
C5 C 0.9557(4) 0.6126(2) 0.83511(14) 0.0507(7) Uani 1 1 d . . .
H5A H 1.0723 0.6391 0.8400 0.061 Uiso 1 1 calc R . .
H5B H 0.9357 0.5894 0.7884 0.061 Uiso 1 1 calc R . .
C6 C 0.8192(3) 0.7917(2) 0.97801(13) 0.0430(7) Uani 1 1 d . . .
C7 C 0.9235(3) 1.0043(2) 0.98668(12) 0.0366(6) Uani 1 1 d . . .
C8 C 0.8999(4) 1.0261(2) 1.05687(12) 0.0459(7) Uani 1 1 d . . .
H8 H 0.8609 0.9681 1.0875 0.055 Uiso 1 1 calc R . .
C9 C 0.9416(4) 1.1432(2) 1.07348(14) 0.0524(8) Uani 1 1 d . . .
H9 H 0.9329 1.1736 1.1172 0.063 Uiso 1 1 calc R . .
C10 C 0.9837(4) 1.1060(2) 0.95277(12) 0.0394(6) Uani 1 1 d . . .
C11 C 1.0211(4) 1.1146(2) 0.88104(13) 0.0399(6) Uani 1 1 d . . .
C12 C 0.5116(4) 0.9299(2) 0.80747(12) 0.0436(7) Uani 1 1 d . . .
C13 C 0.4487(5) 1.0088(3) 0.86543(14) 0.0733(11) Uani 1 1 d . . .
H13A H 0.3897 0.9587 0.8975 0.110 Uiso 1 1 calc R . .
H13B H 0.3733 1.0702 0.8482 0.110 Uiso 1 1 calc R . .
H13C H 0.5434 1.0474 0.8871 0.110 Uiso 1 1 calc R . .
C14 C 0.6060(4) 1.0080(2) 0.75657(15) 0.0632(9) Uani 1 1 d . . .
H14A H 0.6968 1.0503 0.7789 0.095 Uiso 1 1 calc R . .
H14B H 0.5296 1.0664 0.7370 0.095 Uiso 1 1 calc R . .
H14C H 0.6515 0.9569 0.7216 0.095 Uiso 1 1 calc R . .
C15 C 0.3690(4) 0.8559(3) 0.77678(15) 0.0650(9) Uani 1 1 d . . .
H15A H 0.4111 0.8105 0.7388 0.097 Uiso 1 1 calc R . .
H15B H 0.2806 0.9099 0.7620 0.097 Uiso 1 1 calc R . .
H15C H 0.3249 0.8005 0.8100 0.097 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
S 0.0768(5) 0.0387(3) 0.0410(4) -0.0097(3) 0.0046(4) -0.0044(4)
O1 0.0800(13) 0.0478(11) 0.0273(10) -0.0071(9) 0.0038(9) 0.0159(11)
O2 0.1241(19) 0.0463(11) 0.0308(10) 0.0054(10) 0.0206(10) -0.0140(14)
O3 0.0834(14) 0.0419(9) 0.0305(9) -0.0059(9) 0.0086(10) -0.0155(12)
O4 0.0952(15) 0.0339(9) 0.0395(11) -0.0001(9) 0.0182(10) -0.0090(11)
O5 0.0660(12) 0.0434(10) 0.0292(10) 0.0008(9) 0.0023(9) 0.0203(10)
N1 0.0550(13) 0.0284(10) 0.0292(12) 0.0016(10) 0.0047(10) 0.0065(11)
N2 0.0650(16) 0.0352(11) 0.0255(12) -0.0012(10) 0.0069(10) -0.0049(12)
C1 0.0570(16) 0.0298(12) 0.0342(15) -0.0034(13) 0.0054(13) 0.0000(14)
C2 0.0547(17) 0.0338(14) 0.0307(15) 0.0054(12) 0.0018(12) -0.0014(12)
C3 0.075(2) 0.0304(13) 0.0482(18) 0.0092(13) -0.0086(15) 0.0012(15)
C4 0.096(3) 0.0386(16) 0.063(2) -0.0005(16) -0.0127(18) 0.0178(17)
C5 0.0601(19) 0.0410(14) 0.0510(17) -0.0061(14) 0.0061(14) 0.0125(14)
C6 0.0606(18) 0.0314(13) 0.0370(16) 0.0062(13) 0.0061(13) 0.0041(13)
C7 0.0462(15) 0.0365(14) 0.0269(14) -0.0017(12) 0.0000(12) 0.0033(12)
C8 0.0676(19) 0.0451(15) 0.0252(15) -0.0010(13) 0.0054(13) 0.0020(15)
C9 0.077(2) 0.0486(15) 0.0317(15) -0.0101(14) 0.0042(14) -0.0006(16)
C10 0.0557(17) 0.0357(13) 0.0267(13) -0.0018(11) 0.0016(12) 0.0018(14)
C11 0.0517(17) 0.0333(13) 0.0346(15) 0.0032(12) 0.0067(13) -0.0039(14)
C12 0.0629(18) 0.0354(13) 0.0324(14) -0.0004(12) -0.0067(14) 0.0128(15)
C13 0.097(3) 0.066(2) 0.057(2) -0.0142(17) -0.0084(18) 0.042(2)
C14 0.088(2) 0.0425(15) 0.060(2) 0.0165(16) -0.0055(17) 0.0047(17)
C15 0.074(2) 0.0571(18) 0.064(2) 0.0056(17) -0.0126(17) 0.0095(18)

_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
S C9 1.701(3) . ?
S C10 1.734(2) . ?
O1 C1 1.234(3) . ?
O2 C6 1.225(3) . ?
O3 C11 1.222(3) . ?
O4 C11 1.340(3) . ?
O4 H4 0.8200 . ?
O5 C1 1.340(3) . ?
O5 C12 1.497(3) . ?
N1 C1 1.357(3) . ?
N1 C5 1.479(3) . ?
N1 C2 1.485(3) . ?
N2 C6 1.365(3) . ?
N2 C7 1.395(3) . ?
N2 H2 0.8600 . ?
C2 C6 1.522(3) . ?
C2 C3 1.550(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.506(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C10 1.383(3) . ?
C7 C8 1.421(3) . ?
C8 C9 1.363(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.452(3) . ?
C12 C15 1.514(4) . ?
C12 C14 1.517(4) . ?
C12 C13 1.519(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C9 S C10 90.78(12) . . ?
C11 O4 H4 109.5 . . ?
C1 O5 C12 123.45(19) . . ?
C1 N1 C5 121.9(2) . . ?
C1 N1 C2 121.7(2) . . ?
C5 N1 C2 110.91(19) . . ?
C6 N2 C7 127.4(2) . . ?
C6 N2 H2 116.3 . . ?
C7 N2 H2 116.3 . . ?
O1 C1 O5 124.5(2) . . ?
O1 C1 N1 124.2(2) . . ?
O5 C1 N1 111.3(2) . . ?
N1 C2 C6 117.0(2) . . ?
N1 C2 C3 103.4(2) . . ?
C6 C2 C3 110.7(2) . . ?
N1 C2 H2A 108.4 . . ?
C6 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C4 C3 C2 104.7(2) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C3 103.9(2) . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 C4 103.3(2) . . ?
N1 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
N1 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
O2 C6 N2 123.9(3) . . ?
O2 C6 C2 119.4(3) . . ?
N2 C6 C2 116.8(2) . . ?
C10 C7 N2 121.1(2) . . ?
C10 C7 C8 112.6(2) . . ?
N2 C7 C8 126.3(2) . . ?
C9 C8 C7 111.2(2) . . ?
C9 C8 H8 124.4 . . ?
C7 C8 H8 124.4 . . ?
C8 C9 S 114.1(2) . . ?
C8 C9 H9 122.9 . . ?
S C9 H9 122.9 . . ?
C7 C10 C11 126.6(2) . . ?
C7 C10 S 111.34(18) . . ?
C11 C10 S 122.07(19) . . ?
O3 C11 O4 123.1(2) . . ?
O3 C11 C10 123.9(2) . . ?
O4 C11 C10 112.9(2) . . ?
O5 C12 C15 108.86(19) . . ?
O5 C12 C14 111.2(2) . . ?
C15 C12 C14 113.6(2) . . ?
O5 C12 C13 101.17(19) . . ?
C15 C12 C13 111.3(3) . . ?
C14 C12 C13 109.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C12 O5 C1 O1 -1.3(4) . . . . ?
C12 O5 C1 N1 176.8(2) . . . . ?
C5 N1 C1 O1 -8.2(4) . . . . ?
C2 N1 C1 O1 -159.7(2) . . . . ?
C5 N1 C1 O5 173.7(2) . . . . ?
C2 N1 C1 O5 22.2(3) . . . . ?
C1 N1 C2 C6 -84.6(3) . . . . ?
C5 N1 C2 C6 121.1(2) . . . . ?
C1 N1 C2 C3 153.4(2) . . . . ?
C5 N1 C2 C3 -1.0(3) . . . . ?
N1 C2 C3 C4 -21.4(3) . . . . ?
C6 C2 C3 C4 -147.5(2) . . . . ?
C2 C3 C4 C5 35.6(3) . . . . ?
C1 N1 C5 C4 -131.4(3) . . . . ?
C2 N1 C5 C4 22.8(3) . . . . ?
C3 C4 C5 N1 -35.6(3) . . . . ?
C7 N2 C6 O2 -6.6(4) . . . . ?
C7 N2 C6 C2 172.8(2) . . . . ?
N1 C2 C6 O2 -177.9(2) . . . . ?
C3 C2 C6 O2 -59.7(3) . . . . ?
N1 C2 C6 N2 2.7(3) . . . . ?
C3 C2 C6 N2 120.8(3) . . . . ?
C6 N2 C7 C10 -173.1(3) . . . . ?
C6 N2 C7 C8 7.6(4) . . . . ?
C10 C7 C8 C9 0.5(3) . . . . ?
N2 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 S -0.6(3) . . . . ?
C10 S C9 C8 0.5(2) . . . . ?
N2 C7 C10 C11 0.7(4) . . . . ?
C8 C7 C10 C11 -179.9(3) . . . . ?
N2 C7 C10 S -179.53(19) . . . . ?
C8 C7 C10 S -0.1(3) . . . . ?
C9 S C10 C7 -0.2(2) . . . . ?
C9 S C10 C11 179.6(2) . . . . ?
C7 C10 C11 O3 -0.3(5) . . . . ?
S C10 C11 O3 179.9(2) . . . . ?
C7 C10 C11 O4 -179.5(3) . . . . ?
S C10 C11 O4 0.8(3) . . . . ?
C1 O5 C12 C15 74.7(3) . . . . ?
C1 O5 C12 C14 -51.3(3) . . . . ?
C1 O5 C12 C13 -168.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.053

# Attachment '- 3a.cif'

##Title:Helical Folding in alpha/beta-Hybrid Peptides Without
##Inter-Residual Backbone Hydrogen-Bonding.
##Communicated Chem. Com.
##By Gowri Priya, Rupesh L. Gawade, Vedavati G. Puranik,
##Amol S. Kotmale, Pattuparambil R. Rajamohanan, and Gangadhar J. Sanjayan
##Division of Organic Chemistry,Central NMR Facility
##and Centre For Materials Characterisation
##National Chemical Laboratory Pune 411 008, India.

data_C27H34N4O7S2Compound3a
_database_code_depnum_ccdc_archive 'CCDC 866204'
#TrackingRef '- 3a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            foldamers
_chemical_melting_point          '86-90 degree centigrade'
_chemical_formula_moiety         'C27 H34 N4 O7 S2'
_chemical_formula_sum            'C27 H34 N4 O7 S2'
_chemical_formula_weight         590.70

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           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   11.077(1)
_cell_length_b                   16.020(2)
_cell_length_c                   17.325(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3074.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4416
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      25.911

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15654
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5415
_reflns_number_gt                4451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  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^)+(0.0833P)^2^+0.7642P] 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    riding
_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   0.03(11)
_refine_ls_number_reflns         5415
_refine_ls_number_parameters     365
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.100
_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 0.23823(9) 0.73636(7) 0.86252(7) 0.0725(3) Uani 1 1 d . . .
S2 S 0.79055(16) 1.08743(8) 0.83401(7) 0.0982(5) Uani 1 1 d . . .
O1 O 0.3114(4) 0.9909(2) 1.08075(19) 0.0986(11) Uani 1 1 d . . .
O2 O 0.1401(3) 0.8922(2) 0.8856(2) 0.1050(12) Uani 1 1 d . . .
O3 O 0.5679(2) 0.86667(16) 0.96115(15) 0.0592(7) Uani 1 1 d . . .
O4 O 0.7460(3) 0.92137(17) 0.82919(15) 0.0726(8) Uani 1 1 d . . .
O5 O 0.9457(4) 1.0222(2) 1.0704(2) 0.1023(12) Uani 1 1 d . . .
O6 O 0.9911(6) 1.1571(3) 1.0730(3) 0.169(3) Uani 1 1 d D . .
O7 O 0.4676(3) 1.07962(19) 1.06011(15) 0.0704(8) Uani 1 1 d . . .
N1 N 0.3479(3) 1.0449(2) 0.9640(2) 0.0701(9) Uani 1 1 d . . .
N2 N 0.3383(3) 0.8832(2) 0.91251(18) 0.0576(8) Uani 1 1 d . . .
H2 H 0.4006 0.9108 0.9274 0.069 Uiso 1 1 calc R . .
N3 N 0.6835(2) 0.77035(17) 0.90411(15) 0.0481(7) Uani 1 1 d . . .
N4 N 0.8339(3) 0.96521(18) 0.93916(18) 0.0572(8) Uani 1 1 d . . .
H4 H 0.8599 0.9500 0.9838 0.069 Uiso 1 1 calc R . .
C1 C 0.3712(4) 1.0349(3) 1.0394(2) 0.0596(10) Uani 1 1 d . . .
C2 C 0.2325(5) 1.0153(3) 0.9324(3) 0.0954(16) Uani 1 1 d DU . .
H2A H 0.1697 1.0234 0.9716 0.114 Uiso 1 1 calc R . .
C3 C 0.2064(9) 1.0705(5) 0.8666(5) 0.170(4) Uani 1 1 d DU . .
H3A H 0.1614 1.0416 0.8267 0.204 Uiso 1 1 calc R . .
H3B H 0.1621 1.1197 0.8826 0.204 Uiso 1 1 calc R . .
C4 C 0.3276(11) 1.0913(6) 0.8411(4) 0.195(4) Uani 1 1 d DU . .
H4A H 0.3263 1.1431 0.8121 0.234 Uiso 1 1 calc R . .
H4B H 0.3585 1.0476 0.8078 0.234 Uiso 1 1 calc R . .
C5 C 0.4107(8) 1.1010(4) 0.9137(3) 0.137(3) Uani 1 1 d DU . .
H5A H 0.4928 1.0828 0.9036 0.165 Uiso 1 1 calc R . .
H5B H 0.4113 1.1577 0.9333 0.165 Uiso 1 1 calc R . .
C6 C 0.2329(4) 0.9245(3) 0.9089(2) 0.0718(11) Uani 1 1 d . . .
C7 C 0.3548(3) 0.7999(2) 0.8943(2) 0.0529(9) Uani 1 1 d . . .
C8 C 0.4627(3) 0.7576(2) 0.89894(19) 0.0517(8) Uani 1 1 d . . .
C9 C 0.4483(4) 0.6715(3) 0.8794(2) 0.0637(10) Uani 1 1 d . . .
H9 H 0.5106 0.6326 0.8809 0.076 Uiso 1 1 calc R . .
C10 C 0.3334(4) 0.6528(3) 0.8585(3) 0.0755(12) Uani 1 1 d . . .
H10 H 0.3089 0.5997 0.8434 0.091 Uiso 1 1 calc R . .
C11 C 0.5744(3) 0.8008(2) 0.92367(19) 0.0488(8) Uani 1 1 d . . .
C12 C 0.7123(3) 0.7048(2) 0.8472(2) 0.0572(9) Uani 1 1 d . . .
H12A H 0.6552 0.7054 0.8047 0.069 Uiso 1 1 calc R . .
H12B H 0.7120 0.6500 0.8709 0.069 Uiso 1 1 calc R . .
C13 C 0.8374(3) 0.7284(3) 0.8201(2) 0.0679(11) Uani 1 1 d . . .
H13A H 0.8338 0.7680 0.7778 0.081 Uiso 1 1 calc R . .
H13B H 0.8823 0.6796 0.8037 0.081 Uiso 1 1 calc R . .
C14 C 0.8940(3) 0.7677(3) 0.8912(3) 0.0676(11) Uani 1 1 d . . .
H14A H 0.9610 0.8036 0.8772 0.081 Uiso 1 1 calc R . .
H14B H 0.9226 0.7253 0.9267 0.081 Uiso 1 1 calc R . .
C15 C 0.7907(3) 0.8180(2) 0.92644(19) 0.0493(8) Uani 1 1 d . . .
H15 H 0.7984 0.8202 0.9828 0.059 Uiso 1 1 calc R . .
C16 C 0.7854(3) 0.9057(2) 0.8927(2) 0.0537(9) Uani 1 1 d . . .
C17 C 0.8441(4) 1.0478(3) 0.9197(2) 0.0663(10) Uani 1 1 d . . .
C18 C 0.8944(5) 1.1090(3) 0.9652(3) 0.0753(12) Uani 1 1 d . . .
C19 C 0.8909(7) 1.1881(3) 0.9275(4) 0.115(2) Uani 1 1 d . . .
H19 H 0.9216 1.2367 0.9493 0.138 Uiso 1 1 calc R . .
C20 C 0.8394(8) 1.1857(4) 0.8580(4) 0.132(3) Uani 1 1 d . . .
H20 H 0.8309 1.2321 0.8261 0.159 Uiso 1 1 calc R . .
C21 C 0.9459(5) 1.0900(3) 1.0409(3) 0.0926(15) Uani 1 1 d . . .
C22 C 1.0770(10) 1.1394(7) 1.1424(7) 0.214(6) Uani 1 1 d D . .
H22A H 1.1077 1.0827 1.1430 0.257 Uiso 1 1 calc R . .
H22B H 1.1430 1.1790 1.1462 0.257 Uiso 1 1 calc R . .
C23 C 0.9890(11) 1.1528(9) 1.1957(6) 0.243(7) Uani 1 1 d D . .
H23A H 0.9984 1.2075 1.2175 0.364 Uiso 1 1 calc R . .
H23B H 0.9950 1.1117 1.2358 0.364 Uiso 1 1 calc R . .
H23C H 0.9114 1.1486 1.1713 0.364 Uiso 1 1 calc R . .
C24 C 0.5304(4) 1.0626(3) 1.1337(3) 0.0802(14) Uani 1 1 d . . .
C25 C 0.6373(6) 1.1178(7) 1.1270(4) 0.162(4) Uani 1 1 d . . .
H25A H 0.6722 1.1120 1.0766 0.244 Uiso 1 1 calc R . .
H25B H 0.6959 1.1025 1.1654 0.244 Uiso 1 1 calc R . .
H25C H 0.6132 1.1748 1.1348 0.244 Uiso 1 1 calc R . .
C26 C 0.4554(5) 1.0891(4) 1.2011(3) 0.1012(18) Uani 1 1 d . . .
H26A H 0.4297 1.1458 1.1940 0.152 Uiso 1 1 calc R . .
H26B H 0.5024 1.0850 1.2475 0.152 Uiso 1 1 calc R . .
H26C H 0.3859 1.0535 1.2051 0.152 Uiso 1 1 calc R . .
C27 C 0.5642(8) 0.9714(5) 1.1350(4) 0.161(4) Uani 1 1 d . . .
H27A H 0.4938 0.9382 1.1249 0.241 Uiso 1 1 calc R . .
H27B H 0.5962 0.9573 1.1848 0.241 Uiso 1 1 calc R . .
H27C H 0.6240 0.9607 1.0962 0.241 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 0.0624(6) 0.0839(7) 0.0712(6) 0.0006(5) -0.0155(5) -0.0284(5)
S2 0.1575(14) 0.0679(7) 0.0691(7) 0.0089(6) -0.0056(8) -0.0053(8)
O1 0.110(3) 0.108(3) 0.078(2) 0.009(2) 0.011(2) -0.024(2)
O2 0.067(2) 0.104(3) 0.144(3) -0.002(2) -0.048(2) -0.0050(17)
O3 0.0518(14) 0.0614(15) 0.0644(16) -0.0270(13) -0.0016(12) -0.0012(12)
O4 0.096(2) 0.0689(17) 0.0530(16) 0.0056(13) -0.0171(14) -0.0127(16)
O5 0.135(3) 0.068(2) 0.104(3) -0.0081(19) -0.048(2) -0.010(2)
O6 0.263(7) 0.089(3) 0.154(4) -0.017(3) -0.116(5) -0.045(4)
O7 0.0774(19) 0.0781(19) 0.0557(16) -0.0022(14) -0.0142(13) -0.0033(15)
N1 0.078(2) 0.068(2) 0.064(2) 0.0050(17) -0.0251(17) 0.0044(18)
N2 0.0496(17) 0.0612(19) 0.0620(18) -0.0017(15) -0.0113(15) -0.0112(15)
N3 0.0516(16) 0.0510(16) 0.0417(14) -0.0086(12) -0.0013(12) -0.0053(13)
N4 0.0623(18) 0.0520(17) 0.0573(18) -0.0018(14) -0.0076(14) -0.0128(15)
C1 0.060(2) 0.057(2) 0.062(2) 0.003(2) -0.002(2) 0.0084(19)
C2 0.084(3) 0.085(3) 0.117(4) -0.017(3) -0.051(3) 0.016(3)
C3 0.220(8) 0.100(5) 0.189(7) 0.028(5) -0.135(7) -0.004(5)
C4 0.313(11) 0.164(7) 0.107(5) 0.075(5) -0.064(7) -0.064(8)
C5 0.226(8) 0.117(5) 0.068(3) 0.028(3) -0.041(4) -0.066(5)
C6 0.057(2) 0.076(3) 0.082(3) 0.006(2) -0.030(2) 0.002(2)
C7 0.058(2) 0.058(2) 0.0426(18) -0.0013(16) -0.0020(15) -0.0167(17)
C8 0.054(2) 0.056(2) 0.0448(19) -0.0057(16) 0.0048(15) -0.0135(17)
C9 0.067(2) 0.060(2) 0.064(3) -0.0092(19) 0.0047(19) -0.0207(19)
C10 0.077(3) 0.070(3) 0.080(3) -0.013(2) -0.004(2) -0.038(2)
C11 0.0517(19) 0.052(2) 0.0424(18) -0.0026(16) -0.0014(15) -0.0083(16)
C12 0.061(2) 0.060(2) 0.051(2) -0.0157(16) -0.0004(17) 0.0005(17)
C13 0.066(2) 0.070(3) 0.067(2) -0.010(2) 0.014(2) 0.003(2)
C14 0.054(2) 0.068(3) 0.080(3) 0.001(2) 0.0031(19) -0.001(2)
C15 0.0460(18) 0.057(2) 0.0449(18) -0.0019(15) -0.0046(15) -0.0080(16)
C16 0.054(2) 0.057(2) 0.050(2) -0.0039(16) -0.0002(16) -0.0083(17)
C17 0.074(3) 0.057(2) 0.068(2) -0.003(2) 0.009(2) -0.006(2)
C18 0.091(3) 0.052(2) 0.082(3) -0.009(2) -0.001(2) -0.011(2)
C19 0.188(7) 0.050(3) 0.108(5) -0.009(3) 0.008(4) -0.020(3)
C20 0.228(8) 0.070(3) 0.099(5) 0.011(3) 0.000(5) -0.004(4)
C21 0.104(4) 0.067(3) 0.106(4) -0.021(3) -0.022(3) -0.022(3)
C22 0.212(11) 0.150(8) 0.279(16) -0.091(10) 0.045(12) -0.038(8)
C23 0.224(12) 0.337(18) 0.168(9) -0.061(10) -0.050(9) 0.140(13)
C24 0.084(3) 0.098(3) 0.059(3) -0.020(2) -0.021(2) 0.030(3)
C25 0.102(5) 0.279(11) 0.106(5) -0.058(6) -0.019(4) -0.049(6)
C26 0.106(4) 0.133(5) 0.064(3) -0.017(3) -0.005(3) 0.031(4)
C27 0.222(8) 0.145(6) 0.114(5) -0.044(4) -0.074(5) 0.114(6)

_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 C10 1.705(5) . ?
S1 C7 1.734(4) . ?
S2 C20 1.716(7) . ?
S2 C17 1.720(5) . ?
O1 C1 1.203(5) . ?
O2 C6 1.219(5) . ?
O3 C11 1.242(4) . ?
O4 C16 1.210(4) . ?
O5 C21 1.199(6) . ?
O6 C21 1.310(6) . ?
O6 C22 1.560(12) . ?
O7 C1 1.336(5) . ?
O7 C24 1.477(5) . ?
N1 C1 1.341(5) . ?
N1 C5 1.433(7) . ?
N1 C2 1.469(6) . ?
N2 C6 1.344(5) . ?
N2 C7 1.383(5) . ?
N2 H2 0.8600 . ?
N3 C11 1.346(4) . ?
N3 C15 1.464(4) . ?
N3 C12 1.475(4) . ?
N4 C16 1.359(5) . ?
N4 C17 1.370(5) . ?
N4 H4 0.8600 . ?
C2 C3 1.471(8) . ?
C2 C6 1.511(7) . ?
C2 H2A 0.9800 . ?
C3 C4 1.452(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.566(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.377(5) . ?
C8 C9 1.429(5) . ?
C8 C11 1.481(5) . ?
C9 C10 1.357(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.511(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.518(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.527(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.523(5) . ?
C15 H15 0.9800 . ?
C17 C18 1.376(6) . ?
C18 C19 1.426(7) . ?
C18 C21 1.462(7) . ?
C19 C20 1.333(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.360(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.483(9) . ?
C24 C26 1.496(7) . ?
C24 C27 1.508(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C10 S1 C7 90.79(19) . . ?
C20 S2 C17 91.2(3) . . ?
C21 O6 C22 114.3(6) . . ?
C1 O7 C24 120.6(3) . . ?
C1 N1 C5 125.1(4) . . ?
C1 N1 C2 119.5(4) . . ?
C5 N1 C2 113.5(4) . . ?
C6 N2 C7 125.4(3) . . ?
C6 N2 H2 117.3 . . ?
C7 N2 H2 117.3 . . ?
C11 N3 C15 118.2(3) . . ?
C11 N3 C12 128.3(3) . . ?
C15 N3 C12 111.9(3) . . ?
C16 N4 C17 124.4(3) . . ?
C16 N4 H4 117.8 . . ?
C17 N4 H4 117.8 . . ?
O1 C1 O7 126.5(4) . . ?
O1 C1 N1 122.9(4) . . ?
O7 C1 N1 110.5(4) . . ?
N1 C2 C3 105.4(5) . . ?
N1 C2 C6 114.1(4) . . ?
C3 C2 C6 111.7(5) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C6 C2 H2A 108.5 . . ?
C4 C3 C2 101.1(6) . . ?
C4 C3 H3A 111.5 . . ?
C2 C3 H3A 111.5 . . ?
C4 C3 H3B 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.4 . . ?
C3 C4 C5 108.8(7) . . ?
C3 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C4 98.1(5) . . ?
N1 C5 H5A 112.1 . . ?
C4 C5 H5A 112.1 . . ?
N1 C5 H5B 112.1 . . ?
C4 C5 H5B 112.1 . . ?
H5A C5 H5B 109.8 . . ?
O2 C6 N2 122.6(4) . . ?
O2 C6 C2 119.6(4) . . ?
N2 C6 C2 117.7(4) . . ?
C8 C7 N2 125.2(3) . . ?
C8 C7 S1 112.1(3) . . ?
N2 C7 S1 122.7(3) . . ?
C7 C8 C9 111.4(3) . . ?
C7 C8 C11 120.8(3) . . ?
C9 C8 C11 127.8(4) . . ?
C10 C9 C8 112.4(4) . . ?
C10 C9 H9 123.8 . . ?
C8 C9 H9 123.8 . . ?
C9 C10 S1 113.3(3) . . ?
C9 C10 H10 123.3 . . ?
S1 C10 H10 123.3 . . ?
O3 C11 N3 119.4(3) . . ?
O3 C11 C8 120.0(3) . . ?
N3 C11 C8 120.5(3) . . ?
N3 C12 C13 103.2(3) . . ?
N3 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
N3 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C12 C13 C14 103.4(3) . . ?
C12 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C13 C14 C15 103.5(3) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
N3 C15 C16 110.3(3) . . ?
N3 C15 C14 103.1(3) . . ?
C16 C15 C14 111.2(3) . . ?
N3 C15 H15 110.6 . . ?
C16 C15 H15 110.6 . . ?
C14 C15 H15 110.6 . . ?
O4 C16 N4 122.4(3) . . ?
O4 C16 C15 123.7(3) . . ?
N4 C16 C15 113.9(3) . . ?
N4 C17 C18 125.5(4) . . ?
N4 C17 S2 122.7(3) . . ?
C18 C17 S2 111.8(3) . . ?
C17 C18 C19 111.1(5) . . ?
C17 C18 C21 121.5(4) . . ?
C19 C18 C21 127.4(5) . . ?
C20 C19 C18 113.6(5) . . ?
C20 C19 H19 123.2 . . ?
C18 C19 H19 123.2 . . ?
C19 C20 S2 112.3(4) . . ?
C19 C20 H20 123.9 . . ?
S2 C20 H20 123.9 . . ?
O5 C21 O6 124.2(5) . . ?
O5 C21 C18 124.8(4) . . ?
O6 C21 C18 111.0(5) . . ?
C23 C22 O6 93.3(8) . . ?
C23 C22 H22A 113.1 . . ?
O6 C22 H22A 113.1 . . ?
C23 C22 H22B 113.1 . . ?
O6 C22 H22B 113.1 . . ?
H22A C22 H22B 110.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 C25 101.5(5) . . ?
O7 C24 C26 111.1(3) . . ?
C25 C24 C26 109.6(5) . . ?
O7 C24 C27 108.0(4) . . ?
C25 C24 C27 112.4(6) . . ?
C26 C24 C27 113.6(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C24 O7 C1 O1 16.0(6) . . . . ?
C24 O7 C1 N1 -163.9(3) . . . . ?
C5 N1 C1 O1 175.3(6) . . . . ?
C2 N1 C1 O1 12.4(6) . . . . ?
C5 N1 C1 O7 -4.9(7) . . . . ?
C2 N1 C1 O7 -167.7(3) . . . . ?
C1 N1 C2 C3 151.0(6) . . . . ?
C5 N1 C2 C3 -13.7(7) . . . . ?
C1 N1 C2 C6 -86.1(6) . . . . ?
C5 N1 C2 C6 109.2(6) . . . . ?
N1 C2 C3 C4 30.3(8) . . . . ?
C6 C2 C3 C4 -94.1(7) . . . . ?
C2 C3 C4 C5 -37.2(9) . . . . ?
C1 N1 C5 C4 -171.9(6) . . . . ?
C2 N1 C5 C4 -8.2(8) . . . . ?
C3 C4 C5 N1 28.4(9) . . . . ?
C7 N2 C6 O2 -2.9(7) . . . . ?
C7 N2 C6 C2 179.0(4) . . . . ?
N1 C2 C6 O2 176.2(4) . . . . ?
C3 C2 C6 O2 -64.4(8) . . . . ?
N1 C2 C6 N2 -5.7(7) . . . . ?
C3 C2 C6 N2 113.8(6) . . . . ?
C6 N2 C7 C8 -179.2(4) . . . . ?
C6 N2 C7 S1 0.6(5) . . . . ?
C10 S1 C7 C8 1.7(3) . . . . ?
C10 S1 C7 N2 -178.1(3) . . . . ?
N2 C7 C8 C9 177.3(3) . . . . ?
S1 C7 C8 C9 -2.5(4) . . . . ?
N2 C7 C8 C11 -1.2(5) . . . . ?
S1 C7 C8 C11 179.0(3) . . . . ?
C7 C8 C9 C10 2.2(5) . . . . ?
C11 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 S1 -0.9(5) . . . . ?
C7 S1 C10 C9 -0.4(4) . . . . ?
C15 N3 C11 O3 -1.6(5) . . . . ?
C12 N3 C11 O3 -165.8(3) . . . . ?
C15 N3 C11 C8 176.7(3) . . . . ?
C12 N3 C11 C8 12.4(5) . . . . ?
C7 C8 C11 O3 20.9(5) . . . . ?
C9 C8 C11 O3 -157.3(4) . . . . ?
C7 C8 C11 N3 -157.3(3) . . . . ?
C9 C8 C11 N3 24.4(5) . . . . ?
C11 N3 C12 C13 151.2(3) . . . . ?
C15 N3 C12 C13 -13.9(4) . . . . ?
N3 C12 C13 C14 32.3(4) . . . . ?
C12 C13 C14 C15 -39.2(4) . . . . ?
C11 N3 C15 C16 -58.1(4) . . . . ?
C12 N3 C15 C16 108.6(3) . . . . ?
C11 N3 C15 C14 -177.0(3) . . . . ?
C12 N3 C15 C14 -10.2(4) . . . . ?
C13 C14 C15 N3 30.2(4) . . . . ?
C13 C14 C15 C16 -88.1(4) . . . . ?
C17 N4 C16 O4 -0.4(6) . . . . ?
C17 N4 C16 C15 177.0(3) . . . . ?
N3 C15 C16 O4 -37.6(5) . . . . ?
C14 C15 C16 O4 76.2(5) . . . . ?
N3 C15 C16 N4 145.0(3) . . . . ?
C14 C15 C16 N4 -101.1(4) . . . . ?
C16 N4 C17 C18 -179.0(4) . . . . ?
C16 N4 C17 S2 2.6(6) . . . . ?
C20 S2 C17 N4 -179.8(5) . . . . ?
C20 S2 C17 C18 1.6(4) . . . . ?
N4 C17 C18 C19 179.8(5) . . . . ?
S2 C17 C18 C19 -1.6(6) . . . . ?
N4 C17 C18 C21 1.4(7) . . . . ?
S2 C17 C18 C21 -180.0(4) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C21 C18 C19 C20 179.0(6) . . . . ?
C18 C19 C20 S2 0.5(9) . . . . ?
C17 S2 C20 C19 -1.2(7) . . . . ?
C22 O6 C21 O5 16.3(11) . . . . ?
C22 O6 C21 C18 -164.6(7) . . . . ?
C17 C18 C21 O5 -2.5(9) . . . . ?
C19 C18 C21 O5 179.4(6) . . . . ?
C17 C18 C21 O6 178.4(5) . . . . ?
C19 C18 C21 O6 0.3(9) . . . . ?
C21 O6 C22 C23 -97.6(10) . . . . ?
C1 O7 C24 C25 172.9(5) . . . . ?
C1 O7 C24 C26 -70.7(5) . . . . ?
C1 O7 C24 C27 54.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.069

# Attachment '- 4d.cif'

##Title:Helical Folding in alpha/beta-Hybrid Peptides Without
##Inter-Residual Backbone Hydrogen-Bonding.
##Communicated Chem. Com.
##By Gowri Priya, Rupesh L. Gawade, Vedavati G. Puranik,
##Amol S. Kotmale, Pattuparambil R. Rajamohanan, and Gangadhar J. Sanjayan
##Division of Organic Chemistry,Central NMR Facility
##and Centre For Materials Characterisation
##National Chemical Laboratory Pune 411 008, India.

data_C26H32N4O6S2Compound4d
_database_code_depnum_ccdc_archive 'CCDC 866205'
#TrackingRef '- 4d.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            foldamers
_chemical_melting_point          '140-143 degree centigrade'
_chemical_formula_moiety         'C26 H32 N4 O6 S2'
_chemical_formula_sum            'C26 H32 N4 O6 S2'
_chemical_formula_weight         560.68

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   P21

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

_cell_length_a                   7.3385(4)
_cell_length_b                   38.880(2)
_cell_length_c                   9.7776(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6130(10)
_cell_angle_gamma                90.00
_cell_volume                     2780.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4268
_cell_measurement_theta_min      2.336
_cell_measurement_theta_max      23.679

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8999
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14101
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9614
_reflns_number_gt                7980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  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^)+(0.0545P)^2^+0.1787P] 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    riding
_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   -0.04(5)
_refine_ls_number_reflns         9614
_refine_ls_number_parameters     710
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.81664(13) 0.25752(2) 0.89508(11) 0.0734(3) Uani 1 1 d . . .
S2 S 0.05601(12) 0.05553(2) 1.05915(11) 0.0696(3) Uani 1 1 d . . .
O1 O 0.4440(4) 0.13094(6) 0.4868(3) 0.0857(8) Uani 1 1 d . . .
O2 O 0.3047(4) 0.22414(6) 0.5217(3) 0.0846(8) Uani 1 1 d . . .
O3 O 0.5835(3) 0.16644(5) 0.9309(2) 0.0559(5) Uani 1 1 d . . .
O4 O 0.3248(3) 0.17813(6) 1.1666(3) 0.0684(6) Uani 1 1 d . . .
O5 O 0.5877(3) 0.05878(5) 1.1390(3) 0.0688(6) Uani 1 1 d . . .
O6 O 0.3943(3) 0.01666(5) 1.0695(3) 0.0727(7) Uani 1 1 d . . .
N1 N 0.2617(3) 0.13778(6) 0.6555(2) 0.0497(6) Uani 1 1 d . . .
N2 N 0.4669(3) 0.19655(6) 0.6961(2) 0.0510(6) Uani 1 1 d . . .
H2N H 0.4792 0.1769 0.7364 0.061 Uiso 1 1 calc R . .
N3 N 0.6902(3) 0.19853(6) 1.1085(2) 0.0501(6) Uani 1 1 d . . .
N4 N 0.4316(3) 0.12350(6) 1.1693(2) 0.0446(5) Uani 1 1 d . . .
H4 H 0.5288 0.1114 1.1869 0.054 Uiso 1 1 calc R . .
C1 C 0.3887(5) 0.11963(8) 0.5913(3) 0.0561(8) Uani 1 1 d . . .
C2 C 0.1940(5) 0.16967(8) 0.5871(3) 0.0608(8) Uani 1 1 d . . .
H2 H 0.1563 0.1649 0.4906 0.073 Uiso 1 1 calc R . .
C3 C 0.0241(5) 0.17853(11) 0.6640(4) 0.0805(11) Uani 1 1 d . . .
H3A H 0.0053 0.2032 0.6675 0.097 Uiso 1 1 calc R . .
H3B H -0.0850 0.1678 0.6204 0.097 Uiso 1 1 calc R . .
C4 C 0.0707(6) 0.16390(11) 0.8068(4) 0.0849(12) Uani 1 1 d . . .
H4C H 0.1490 0.1795 0.8622 0.102 Uiso 1 1 calc R . .
H4D H -0.0391 0.1595 0.8530 0.102 Uiso 1 1 calc R . .
C5 C 0.1691(5) 0.13083(9) 0.7800(4) 0.0663(9) Uani 1 1 d . . .
H5A H 0.2568 0.1252 0.8563 0.080 Uiso 1 1 calc R . .
H5B H 0.0833 0.1119 0.7656 0.080 Uiso 1 1 calc R . .
C6 C 0.3300(4) 0.19928(8) 0.5963(3) 0.0541(8) Uani 1 1 d . . .
C7 C 0.5902(4) 0.22203(7) 0.7409(3) 0.0491(7) Uani 1 1 d . . .
C8 C 0.6424(4) 0.25030(7) 0.6605(4) 0.0570(8) Uani 1 1 d . . .
H8 H 0.5980 0.2541 0.5699 0.068 Uiso 1 1 calc R . .
C9 C 0.7629(5) 0.27071(8) 0.7308(4) 0.0695(10) Uani 1 1 d . . .
H9A H 0.8127 0.2903 0.6935 0.083 Uiso 1 1 calc R . .
C10 C 0.6759(4) 0.22187(7) 0.8725(3) 0.0492(7) Uani 1 1 d . . .
C11 C 0.6501(4) 0.19438(7) 0.9732(3) 0.0469(7) Uani 1 1 d . . .
C12 C 0.6494(4) 0.17022(8) 1.2012(3) 0.0511(7) Uani 1 1 d . . .
H12 H 0.7326 0.1509 1.1893 0.061 Uiso 1 1 calc R . .
C13 C 0.6909(5) 0.18624(10) 1.3432(4) 0.0757(11) Uani 1 1 d . . .
H13A H 0.5820 0.1966 1.3754 0.091 Uiso 1 1 calc R . .
H13B H 0.7367 0.1690 1.4091 0.091 Uiso 1 1 calc R . .
C14 C 0.8317(6) 0.21261(11) 1.3242(4) 0.0864(12) Uani 1 1 d . . .
H14A H 0.9527 0.2024 1.3303 0.104 Uiso 1 1 calc R . .
H14B H 0.8286 0.2305 1.3932 0.104 Uiso 1 1 calc R . .
C15 C 0.7835(5) 0.22706(8) 1.1827(3) 0.0613(9) Uani 1 1 d . . .
H15A H 0.7035 0.2468 1.1864 0.074 Uiso 1 1 calc R . .
H15B H 0.8926 0.2338 1.1395 0.074 Uiso 1 1 calc R . .
C16 C 0.4525(4) 0.15814(7) 1.1765(3) 0.0467(7) Uani 1 1 d . . .
C17 C 0.2713(4) 0.10534(7) 1.1368(3) 0.0453(7) Uani 1 1 d . . .
C18 C 0.0923(4) 0.11922(9) 1.1216(3) 0.0583(8) Uani 1 1 d . . .
H18 H 0.0646 0.1421 1.1386 0.070 Uiso 1 1 calc R . .
C19 C -0.0322(5) 0.09550(10) 1.0798(4) 0.0739(10) Uani 1 1 d . . .
H19 H -0.1560 0.1004 1.0634 0.089 Uiso 1 1 calc R . .
C20 C 0.2740(4) 0.07030(8) 1.1079(3) 0.0477(7) Uani 1 1 d . . .
C21 C 0.4329(4) 0.04891(8) 1.1081(3) 0.0520(7) Uani 1 1 d . . .
C22 C 0.5469(6) -0.00622(10) 1.0600(5) 0.0948(14) Uani 1 1 d . . .
H22A H 0.6188 0.0014 0.9880 0.142 Uiso 1 1 calc R . .
H22B H 0.5028 -0.0291 1.0401 0.142 Uiso 1 1 calc R . .
H22C H 0.6210 -0.0062 1.1455 0.142 Uiso 1 1 calc R . .
C23 C 0.4666(5) 0.08563(8) 0.6505(4) 0.0649(9) Uani 1 1 d U . .
C24 C 0.5500(13) 0.06730(14) 0.5368(7) 0.188(4) Uani 1 1 d U . .
H24A H 0.6548 0.0799 0.5116 0.282 Uiso 1 1 calc R . .
H24B H 0.4620 0.0656 0.4590 0.282 Uiso 1 1 calc R . .
H24C H 0.5869 0.0446 0.5668 0.282 Uiso 1 1 calc R . .
C25 C 0.3218(8) 0.06016(11) 0.6951(7) 0.1243(19) Uani 1 1 d U . .
H25A H 0.3722 0.0374 0.6993 0.187 Uiso 1 1 calc R . .
H25B H 0.2168 0.0607 0.6299 0.187 Uiso 1 1 calc R . .
H25C H 0.2862 0.0666 0.7840 0.187 Uiso 1 1 calc R . .
C26 C 0.5988(9) 0.09289(12) 0.7693(8) 0.154(3) Uani 1 1 d U . .
H26A H 0.6540 0.0718 0.8023 0.231 Uiso 1 1 calc R . .
H26B H 0.5363 0.1034 0.8410 0.231 Uiso 1 1 calc R . .
H26C H 0.6918 0.1082 0.7417 0.231 Uiso 1 1 calc R . .
S3 S 1.31182(12) 0.27067(2) 1.05864(10) 0.0651(2) Uani 1 1 d . . .
S4 S 0.57253(12) 0.47269(2) 0.58934(11) 0.0688(3) Uani 1 1 d . B .
O7 O 1.0381(4) 0.40820(6) 1.3962(2) 0.0743(7) Uani 1 1 d . . .
O8 O 0.8336(4) 0.31040(6) 1.3925(3) 0.0824(7) Uani 1 1 d . . .
O9 O 1.0908(3) 0.36315(5) 0.9974(2) 0.0561(5) Uani 1 1 d . . .
O10 O 0.8438(3) 0.35207(5) 0.7281(3) 0.0671(6) Uani 1 1 d . B .
O11 O 1.1017(3) 0.47144(5) 0.6870(3) 0.0657(6) Uani 1 1 d . B .
O12 O 0.9076(3) 0.51261(5) 0.6087(3) 0.0696(6) Uani 1 1 d . B .
N5 N 0.8075(4) 0.39621(6) 1.2419(3) 0.0571(6) Uani 1 1 d . . .
N6 N 0.9892(4) 0.33504(6) 1.2261(2) 0.0526(6) Uani 1 1 d . . .
H6 H 1.0017 0.3541 1.1831 0.063 Uiso 1 1 calc R . .
N7 N 1.2006(3) 0.33096(5) 0.8346(2) 0.0468(6) Uani 1 1 d . B .
N8 N 0.9486(3) 0.40640(5) 0.7160(2) 0.0455(5) Uani 1 1 d . B .
H8A H 1.0450 0.4187 0.7332 0.055 Uiso 1 1 calc R . .
C27 C 0.9503(5) 0.41637(8) 1.2898(3) 0.0538(7) Uani 1 1 d . . .
C28 C 0.7520(5) 0.36781(9) 1.3284(4) 0.0650(9) Uani 1 1 d . . .
H28 H 0.7571 0.3754 1.4242 0.078 Uiso 1 1 calc R . .
C29 C 0.5527(6) 0.36201(13) 1.2748(6) 0.1073(15) Uani 1 1 d U . .
H29A H 0.5167 0.3383 1.2868 0.129 Uiso 1 1 calc R . .
H29B H 0.4712 0.3769 1.3210 0.129 Uiso 1 1 calc R . .
C30 C 0.5526(7) 0.37096(16) 1.1270(7) 0.138(2) Uani 1 1 d U . .
H30A H 0.5955 0.3517 1.0754 0.165 Uiso 1 1 calc R . .
H30B H 0.4303 0.3770 1.0897 0.165 Uiso 1 1 calc R . .
C31 C 0.6774(6) 0.40068(11) 1.1197(5) 0.0942(13) Uani 1 1 d U . .
H31A H 0.7400 0.4001 1.0361 0.113 Uiso 1 1 calc R . .
H31B H 0.6114 0.4222 1.1239 0.113 Uiso 1 1 calc R . .
C32 C 0.8621(4) 0.33471(8) 1.3186(3) 0.0548(8) Uani 1 1 d . . .
C33 C 1.1020(4) 0.30828(7) 1.1923(3) 0.0469(7) Uani 1 1 d . . .
C34 C 1.1508(4) 0.27985(7) 1.2762(3) 0.0548(8) Uani 1 1 d . . .
H34 H 1.1113 0.2767 1.3634 0.066 Uiso 1 1 calc R . .
C35 C 1.2618(5) 0.25753(8) 1.2160(4) 0.0667(9) Uani 1 1 d . . .
H35 H 1.3055 0.2372 1.2569 0.080 Uiso 1 1 calc R . .
C36 C 1.1800(4) 0.30771(6) 1.0690(3) 0.0474(7) Uani 1 1 d . . .
C37 C 1.1564(4) 0.33499(6) 0.9641(3) 0.0451(6) Uani 1 1 d . . .
C38 C 1.1682(4) 0.36009(7) 0.7401(3) 0.0487(7) Uani 1 1 d . B .
H38 H 1.2491 0.3793 0.7683 0.058 Uiso 1 1 calc R . .
C39 C 1.2186(5) 0.34546(8) 0.6030(3) 0.0606(8) Uani 1 1 d D . .
H39A H 1.1114 0.3359 0.5522 0.073 Uiso 1 1 calc R A 1
H39B H 1.2687 0.3634 0.5480 0.073 Uiso 1 1 calc R A 1
C40 C 1.3565(8) 0.31825(12) 0.6353(5) 0.0544(11) Uani 0.70 1 d PD B 1
C40' C 1.214(2) 0.3069(3) 0.6247(11) 0.062(3) Uani 0.30 1 d P B 2
C41 C 1.2845(5) 0.30171(8) 0.7691(3) 0.0642(9) Uani 1 1 d D . .
H41A H 1.1954 0.2838 0.7459 0.077 Uiso 1 1 calc R B 1
H41B H 1.3843 0.2921 0.8282 0.077 Uiso 1 1 calc R B 1
C42 C 0.9689(4) 0.37167(6) 0.7310(3) 0.0436(6) Uani 1 1 d . . .
C43 C 0.7873(4) 0.42394(7) 0.6755(3) 0.0437(6) Uani 1 1 d . . .
C44 C 0.6115(4) 0.40943(8) 0.6553(4) 0.0609(8) Uani 1 1 d . B .
H44 H 0.5851 0.3865 0.6725 0.073 Uiso 1 1 calc R . .
C45 C 0.4854(5) 0.43288(9) 0.6080(4) 0.0727(10) Uani 1 1 d . . .
H45 H 0.3626 0.4276 0.5876 0.087 Uiso 1 1 calc R B .
C46 C 0.7882(4) 0.45850(7) 0.6457(3) 0.0458(7) Uani 1 1 d . B .
C47 C 0.9473(4) 0.48055(7) 0.6508(3) 0.0501(7) Uani 1 1 d . . .
C48 C 1.0583(6) 0.53584(10) 0.5990(5) 0.0877(12) Uani 1 1 d . . .
H48A H 1.1291 0.5369 0.6859 0.131 Uiso 1 1 calc R B .
H48B H 1.0126 0.5583 0.5748 0.131 Uiso 1 1 calc R . .
H48C H 1.1340 0.5278 0.5300 0.131 Uiso 1 1 calc R . .
C49 C 0.9983(5) 0.44993(8) 1.2168(3) 0.0618(9) Uani 1 1 d . . .
C50 C 1.1798(7) 0.46358(11) 1.2847(6) 0.1074(15) Uani 1 1 d . . .
H50A H 1.1735 0.4644 1.3823 0.161 Uiso 1 1 calc R . .
H50B H 1.2018 0.4863 1.2509 0.161 Uiso 1 1 calc R . .
H50C H 1.2775 0.4486 1.2633 0.161 Uiso 1 1 calc R . .
C51 C 0.8503(7) 0.47671(10) 1.2393(4) 0.0948(14) Uani 1 1 d . . .
H51A H 0.7346 0.4687 1.1984 0.142 Uiso 1 1 calc R . .
H51B H 0.8810 0.4981 1.1978 0.142 Uiso 1 1 calc R . .
H51C H 0.8424 0.4801 1.3360 0.142 Uiso 1 1 calc R . .
C52 C 1.0191(8) 0.44607(10) 1.0627(4) 0.0952(14) Uani 1 1 d . . .
H52A H 1.1096 0.4289 1.0487 0.143 Uiso 1 1 calc R . .
H52B H 1.0564 0.4676 1.0262 0.143 Uiso 1 1 calc R . .
H52C H 0.9042 0.4393 1.0168 0.143 Uiso 1 1 calc R . .
H401 H 1.343(5) 0.2997(9) 0.565(4) 0.072(10) Uiso 1 1 d . . .
H402 H 1.480(6) 0.3283(10) 0.643(4) 0.095(13) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0714(6) 0.0526(4) 0.0965(7) -0.0025(4) 0.0082(5) -0.0266(4)
S2 0.0477(5) 0.0608(5) 0.1009(7) -0.0121(5) 0.0091(4) -0.0177(4)
O1 0.133(2) 0.0727(15) 0.0558(14) 0.0061(12) 0.0362(15) 0.0053(15)
O2 0.097(2) 0.0725(16) 0.0817(17) 0.0362(14) -0.0113(15) 0.0063(14)
O3 0.0745(14) 0.0399(11) 0.0517(12) -0.0038(9) -0.0042(10) -0.0167(10)
O4 0.0496(13) 0.0479(12) 0.1069(19) -0.0086(11) 0.0009(12) 0.0019(11)
O5 0.0458(14) 0.0559(13) 0.1025(19) 0.0019(12) -0.0072(12) -0.0038(11)
O6 0.0649(15) 0.0480(12) 0.1019(19) -0.0178(12) -0.0126(13) -0.0004(11)
N1 0.0545(15) 0.0517(14) 0.0423(14) 0.0061(11) 0.0001(11) -0.0054(12)
N2 0.0610(16) 0.0354(12) 0.0554(15) 0.0037(10) -0.0026(13) -0.0017(11)
N3 0.0503(14) 0.0465(14) 0.0525(16) -0.0061(11) -0.0023(11) -0.0139(11)
N4 0.0400(13) 0.0454(13) 0.0479(14) 0.0011(10) -0.0003(10) -0.0030(10)
C1 0.074(2) 0.0496(17) 0.0451(19) -0.0054(14) 0.0035(16) -0.0098(16)
C2 0.065(2) 0.0653(19) 0.0488(19) 0.0100(15) -0.0137(15) 0.0028(16)
C3 0.053(2) 0.090(3) 0.096(3) 0.020(2) -0.0032(19) 0.0127(19)
C4 0.066(2) 0.109(3) 0.083(3) 0.015(2) 0.020(2) 0.023(2)
C5 0.056(2) 0.074(2) 0.070(2) 0.0139(18) 0.0085(16) 0.0054(17)
C6 0.068(2) 0.0496(18) 0.0446(17) 0.0066(14) 0.0026(15) 0.0115(15)
C7 0.0552(18) 0.0349(14) 0.059(2) -0.0013(13) 0.0161(15) 0.0047(13)
C8 0.064(2) 0.0424(16) 0.068(2) 0.0119(14) 0.0240(16) 0.0087(15)
C9 0.069(2) 0.0448(17) 0.098(3) 0.0135(18) 0.0263(19) -0.0049(17)
C10 0.0496(17) 0.0389(15) 0.060(2) -0.0067(13) 0.0100(15) -0.0060(12)
C11 0.0436(16) 0.0424(15) 0.0548(19) -0.0070(13) 0.0045(13) -0.0058(13)
C12 0.0473(17) 0.0515(17) 0.0530(18) 0.0016(13) -0.0044(13) -0.0063(14)
C13 0.083(3) 0.085(3) 0.056(2) 0.0011(18) -0.0187(18) -0.030(2)
C14 0.102(3) 0.086(3) 0.067(2) -0.012(2) -0.015(2) -0.032(2)
C15 0.065(2) 0.0599(19) 0.058(2) -0.0142(15) -0.0026(16) -0.0210(16)
C16 0.0526(18) 0.0452(15) 0.0423(16) -0.0034(12) 0.0032(13) -0.0058(14)
C17 0.0437(17) 0.0481(16) 0.0451(17) -0.0003(13) 0.0105(13) -0.0082(13)
C18 0.0392(18) 0.0585(18) 0.079(2) -0.0050(16) 0.0138(15) -0.0050(14)
C19 0.0379(19) 0.081(2) 0.104(3) -0.010(2) 0.0136(18) -0.0072(17)
C20 0.0451(17) 0.0506(16) 0.0478(17) 0.0026(13) 0.0064(13) -0.0087(13)
C21 0.056(2) 0.0473(17) 0.0528(18) 0.0046(13) 0.0033(15) -0.0053(14)
C22 0.087(3) 0.068(2) 0.125(4) -0.022(2) -0.015(3) 0.023(2)
C23 0.087(3) 0.0410(16) 0.069(2) -0.0020(15) 0.0158(18) -0.0057(16)
C24 0.334(10) 0.085(3) 0.163(5) 0.016(3) 0.132(6) 0.083(5)
C25 0.141(5) 0.063(3) 0.170(5) 0.018(3) 0.021(4) -0.026(3)
C26 0.152(5) 0.074(3) 0.218(6) -0.018(4) -0.096(5) 0.033(3)
S3 0.0648(5) 0.0453(4) 0.0836(6) 0.0090(4) -0.0037(4) 0.0200(4)
S4 0.0458(5) 0.0518(4) 0.1086(7) 0.0219(4) 0.0046(4) 0.0109(4)
O7 0.0918(18) 0.0680(15) 0.0594(14) 0.0082(12) -0.0167(13) -0.0026(13)
O8 0.0899(19) 0.0711(15) 0.0882(18) 0.0256(14) 0.0193(14) -0.0083(13)
O9 0.0725(14) 0.0353(10) 0.0611(13) 0.0055(9) 0.0093(10) 0.0140(9)
O10 0.0495(13) 0.0371(11) 0.1135(19) 0.0102(11) -0.0009(12) -0.0014(10)
O11 0.0478(14) 0.0513(12) 0.0963(18) 0.0047(12) -0.0038(12) -0.0023(10)
O12 0.0700(16) 0.0426(12) 0.0937(17) 0.0143(11) -0.0086(13) -0.0085(11)
N5 0.0579(16) 0.0516(14) 0.0603(16) 0.0009(12) -0.0039(13) 0.0056(12)
N6 0.0663(17) 0.0374(13) 0.0539(15) 0.0067(11) 0.0036(13) 0.0007(11)
N7 0.0475(14) 0.0370(12) 0.0553(15) 0.0011(11) 0.0016(11) 0.0111(10)
N8 0.0378(13) 0.0383(12) 0.0598(15) 0.0045(10) -0.0010(11) 0.0014(10)
C27 0.066(2) 0.0466(16) 0.0486(18) -0.0049(14) 0.0015(15) 0.0116(15)
C28 0.061(2) 0.068(2) 0.067(2) 0.0007(17) 0.0130(16) -0.0026(17)
C29 0.059(3) 0.096(3) 0.167(5) 0.009(3) 0.015(3) -0.001(2)
C30 0.091(4) 0.137(5) 0.174(5) 0.033(4) -0.055(4) -0.041(3)
C31 0.087(3) 0.088(3) 0.100(3) 0.011(2) -0.039(2) -0.001(2)
C32 0.0573(19) 0.0530(18) 0.0530(18) 0.0044(15) -0.0026(15) -0.0094(15)
C33 0.0488(17) 0.0344(14) 0.0554(18) 0.0027(12) -0.0094(14) -0.0029(12)
C34 0.0600(19) 0.0453(17) 0.0564(19) 0.0089(14) -0.0125(15) -0.0078(14)
C35 0.069(2) 0.0422(16) 0.085(2) 0.0125(17) -0.0170(18) 0.0064(17)
C36 0.0471(17) 0.0315(13) 0.0614(19) -0.0004(12) -0.0098(14) 0.0017(11)
C37 0.0416(16) 0.0354(14) 0.0571(18) 0.0023(13) -0.0040(13) 0.0060(12)
C38 0.0450(17) 0.0381(15) 0.0626(19) 0.0037(13) 0.0028(14) 0.0016(12)
C39 0.063(2) 0.0589(19) 0.062(2) -0.0003(15) 0.0151(16) 0.0057(16)
C40 0.052(3) 0.049(3) 0.062(3) -0.004(2) 0.009(2) 0.008(2)
C40' 0.082(9) 0.063(7) 0.044(6) -0.002(5) 0.020(6) 0.018(7)
C41 0.079(2) 0.0438(17) 0.069(2) -0.0018(15) 0.0011(18) 0.0231(16)
C42 0.0463(17) 0.0325(14) 0.0520(17) 0.0018(12) 0.0043(13) 0.0013(12)
C43 0.0400(16) 0.0396(14) 0.0522(17) 0.0035(12) 0.0079(13) 0.0035(12)
C44 0.0447(19) 0.0462(17) 0.093(2) 0.0135(16) 0.0108(17) 0.0004(14)
C45 0.0372(18) 0.064(2) 0.119(3) 0.017(2) 0.0144(19) 0.0064(16)
C46 0.0426(16) 0.0409(15) 0.0544(17) 0.0060(12) 0.0068(13) 0.0069(12)
C47 0.055(2) 0.0403(16) 0.0547(18) 0.0041(13) 0.0026(14) 0.0024(14)
C48 0.092(3) 0.060(2) 0.110(3) 0.011(2) 0.003(2) -0.028(2)
C49 0.080(2) 0.0445(16) 0.060(2) -0.0016(14) 0.0015(17) 0.0025(16)
C50 0.111(4) 0.084(3) 0.126(4) 0.004(3) -0.001(3) -0.030(3)
C51 0.137(4) 0.059(2) 0.089(3) 0.002(2) 0.008(3) 0.026(2)
C52 0.149(4) 0.066(2) 0.075(3) -0.0013(19) 0.035(3) -0.015(2)

_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 C9 1.702(4) . ?
S1 C10 1.732(3) . ?
S2 C19 1.702(4) . ?
S2 C20 1.731(3) . ?
O1 C1 1.212(4) . ?
O2 C6 1.217(3) . ?
O3 C11 1.248(3) . ?
O4 C16 1.215(3) . ?
O5 C21 1.214(4) . ?
O6 C21 1.334(4) . ?
O6 C22 1.439(4) . ?
N1 C1 1.362(4) . ?
N1 C5 1.467(4) . ?
N1 C2 1.476(4) . ?
N2 C6 1.347(4) . ?
N2 C7 1.389(4) . ?
N2 H2N 0.8600 . ?
N3 C11 1.341(4) . ?
N3 C15 1.465(4) . ?
N3 C12 1.472(4) . ?
N4 C16 1.356(3) . ?
N4 C17 1.387(3) . ?
N4 H4 0.8600 . ?
C1 C23 1.535(5) . ?
C2 C6 1.522(4) . ?
C2 C3 1.546(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.520(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.508(5) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C10 1.386(4) . ?
C7 C8 1.422(4) . ?
C8 C9 1.337(5) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.476(4) . ?
C12 C16 1.520(4) . ?
C12 C13 1.530(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.478(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.509(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C20 1.392(4) . ?
C17 C18 1.417(4) . ?
C18 C19 1.339(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.432(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.479(7) . ?
C23 C24 1.492(6) . ?
C23 C25 1.542(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
S3 C35 1.690(4) . ?
S3 C36 1.743(3) . ?
S4 C45 1.690(4) . ?
S4 C46 1.724(3) . ?
O7 C27 1.222(4) . ?
O8 C32 1.218(4) . ?
O9 C37 1.249(3) . ?
O10 C42 1.191(3) . ?
O11 C47 1.213(4) . ?
O12 C47 1.338(3) . ?
O12 C48 1.437(4) . ?
N5 C27 1.361(4) . ?
N5 C28 1.468(4) . ?
N5 C31 1.478(4) . ?
N6 C32 1.351(4) . ?
N6 C33 1.386(4) . ?
N6 H6 0.8600 . ?
N7 C37 1.342(4) . ?
N7 C41 1.465(4) . ?
N7 C38 1.469(3) . ?
N8 C42 1.365(3) . ?
N8 C43 1.395(3) . ?
N8 H8A 0.8600 . ?
C27 C49 1.542(4) . ?
C28 C32 1.526(5) . ?
C28 C29 1.530(6) . ?
C28 H28 0.9800 . ?
C29 C30 1.486(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.480(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C36 1.376(4) . ?
C33 C34 1.406(4) . ?
C34 C35 1.356(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.476(4) . ?
C38 C42 1.526(4) . ?
C38 C39 1.529(4) . ?
C38 H38 0.9800 . ?
C39 C40 1.480(5) . ?
C39 C40' 1.515(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.586(6) . ?
C40 H401 0.99(4) . ?
C40 H402 0.98(4) . ?
C40' C41 1.479(12) . ?
C40' H401 1.18(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 C46 1.375(4) . ?
C43 C44 1.408(4) . ?
C44 C45 1.354(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.446(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C52 1.533(5) . ?
C49 C51 1.533(5) . ?
C49 C50 1.534(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C9 S1 C10 91.74(16) . . ?
C19 S2 C20 90.93(16) . . ?
C21 O6 C22 116.8(3) . . ?
C1 N1 C5 131.8(3) . . ?
C1 N1 C2 116.4(2) . . ?
C5 N1 C2 111.7(3) . . ?
C6 N2 C7 127.0(2) . . ?
C6 N2 H2N 116.5 . . ?
C7 N2 H2N 116.5 . . ?
C11 N3 C15 129.5(2) . . ?
C11 N3 C12 118.6(2) . . ?
C15 N3 C12 111.8(2) . . ?
C16 N4 C17 127.4(3) . . ?
C16 N4 H4 116.3 . . ?
C17 N4 H4 116.3 . . ?
O1 C1 N1 119.3(3) . . ?
O1 C1 C23 119.3(3) . . ?
N1 C1 C23 121.4(3) . . ?
N1 C2 C6 114.4(2) . . ?
N1 C2 C3 102.8(3) . . ?
C6 C2 C3 110.7(3) . . ?
N1 C2 H2 109.6 . . ?
C6 C2 H2 109.6 . . ?
C3 C2 H2 109.6 . . ?
C4 C3 C2 103.4(3) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.6(3) . . ?
C5 C4 H4C 111.0 . . ?
C3 C4 H4C 111.0 . . ?
C5 C4 H4D 111.0 . . ?
C3 C4 H4D 111.0 . . ?
H4C C4 H4D 109.0 . . ?
N1 C5 C4 104.3(3) . . ?
N1 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
N1 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
O2 C6 N2 124.5(3) . . ?
O2 C6 C2 119.8(3) . . ?
N2 C6 C2 115.5(2) . . ?
C10 C7 N2 121.7(3) . . ?
C10 C7 C8 113.2(3) . . ?
N2 C7 C8 125.1(3) . . ?
C9 C8 C7 111.7(3) . . ?
C9 C8 H8 124.1 . . ?
C7 C8 H8 124.1 . . ?
C8 C9 S1 113.6(2) . . ?
C8 C9 H9A 123.2 . . ?
S1 C9 H9A 123.2 . . ?
C7 C10 C11 123.3(3) . . ?
C7 C10 S1 109.7(2) . . ?
C11 C10 S1 127.0(2) . . ?
O3 C11 N3 118.7(3) . . ?
O3 C11 C10 118.5(3) . . ?
N3 C11 C10 122.8(2) . . ?
N3 C12 C16 111.8(2) . . ?
N3 C12 C13 102.6(2) . . ?
C16 C12 C13 112.8(3) . . ?
N3 C12 H12 109.8 . . ?
C16 C12 H12 109.8 . . ?
C13 C12 H12 109.8 . . ?
C14 C13 C12 105.0(3) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 C15 105.0(3) . . ?
C13 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N3 C15 C14 103.8(3) . . ?
N3 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
N3 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
O4 C16 N4 123.2(3) . . ?
O4 C16 C12 122.1(3) . . ?
N4 C16 C12 114.6(3) . . ?
N4 C17 C20 121.3(3) . . ?
N4 C17 C18 126.3(3) . . ?
C20 C17 C18 112.3(3) . . ?
C19 C18 C17 111.9(3) . . ?
C19 C18 H18 124.0 . . ?
C17 C18 H18 124.0 . . ?
C18 C19 S2 114.1(3) . . ?
C18 C19 H19 122.9 . . ?
S2 C19 H19 122.9 . . ?
C17 C20 C21 126.4(3) . . ?
C17 C20 S2 110.7(2) . . ?
C21 C20 S2 122.8(2) . . ?
O5 C21 O6 122.7(3) . . ?
O5 C21 C20 124.2(3) . . ?
O6 C21 C20 113.1(3) . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 113.2(6) . . ?
C26 C23 C1 109.4(3) . . ?
C24 C23 C1 107.1(3) . . ?
C26 C23 C25 108.9(5) . . ?
C24 C23 C25 103.7(4) . . ?
C1 C23 C25 114.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 S3 C36 91.98(16) . . ?
C45 S4 C46 91.02(15) . . ?
C47 O12 C48 117.1(3) . . ?
C27 N5 C28 118.5(3) . . ?
C27 N5 C31 129.8(3) . . ?
C28 N5 C31 111.3(3) . . ?
C32 N6 C33 127.6(3) . . ?
C32 N6 H6 116.2 . . ?
C33 N6 H6 116.2 . . ?
C37 N7 C41 130.2(2) . . ?
C37 N7 C38 117.7(2) . . ?
C41 N7 C38 112.1(2) . . ?
C42 N8 C43 126.6(2) . . ?
C42 N8 H8A 116.7 . . ?
C43 N8 H8A 116.7 . . ?
O7 C27 N5 118.8(3) . . ?
O7 C27 C49 119.3(3) . . ?
N5 C27 C49 121.8(3) . . ?
N5 C28 C32 115.2(3) . . ?
N5 C28 C29 102.5(3) . . ?
C32 C28 C29 110.5(3) . . ?
N5 C28 H28 109.5 . . ?
C32 C28 H28 109.5 . . ?
C29 C28 H28 109.5 . . ?
C30 C29 C28 102.9(4) . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C31 C30 C29 106.1(4) . . ?
C31 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N5 C31 C30 103.4(4) . . ?
N5 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
N5 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
O8 C32 N6 124.4(3) . . ?
O8 C32 C28 120.0(3) . . ?
N6 C32 C28 115.6(3) . . ?
C36 C33 N6 121.3(2) . . ?
C36 C33 C34 113.2(3) . . ?
N6 C33 C34 125.5(3) . . ?
C35 C34 C33 112.6(3) . . ?
C35 C34 H34 123.7 . . ?
C33 C34 H34 123.7 . . ?
C34 C35 S3 112.6(2) . . ?
C34 C35 H35 123.7 . . ?
S3 C35 H35 123.7 . . ?
C33 C36 C37 124.3(2) . . ?
C33 C36 S3 109.6(2) . . ?
C37 C36 S3 126.0(2) . . ?
O9 C37 N7 118.4(2) . . ?
O9 C37 C36 118.4(3) . . ?
N7 C37 C36 123.2(2) . . ?
N7 C38 C42 111.7(2) . . ?
N7 C38 C39 103.1(2) . . ?
C42 C38 C39 110.9(3) . . ?
N7 C38 H38 110.3 . . ?
C42 C38 H38 110.3 . . ?
C39 C38 H38 110.3 . . ?
C40 C39 C40' 44.5(5) . . ?
C40 C39 C38 106.8(3) . . ?
C40' C39 C38 103.6(4) . . ?
C40 C39 H39A 110.4 . . ?
C40' C39 H39A 70.5 . . ?
C38 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
C40' C39 H39B 143.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 C41 101.5(3) . . ?
C39 C40 H401 110(2) . . ?
C41 C40 H401 105(2) . . ?
C39 C40 H402 110(2) . . ?
C41 C40 H402 118(2) . . ?
H401 C40 H402 113(3) . . ?
C41 C40' C39 105.0(8) . . ?
C41 C40' H401 102(2) . . ?
C39 C40' H401 98(2) . . ?
N7 C41 C40' 100.6(5) . . ?
N7 C41 C40 103.0(3) . . ?
C40' C41 C40 43.2(6) . . ?
N7 C41 H41A 111.2 . . ?
C40' C41 H41A 72.3 . . ?
C40 C41 H41A 111.2 . . ?
N7 C41 H41B 111.2 . . ?
C40' C41 H41B 144.3 . . ?
C40 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
O10 C42 N8 123.6(3) . . ?
O10 C42 C38 123.0(2) . . ?
N8 C42 C38 113.2(2) . . ?
C46 C43 N8 121.3(3) . . ?
C46 C43 C44 112.4(3) . . ?
N8 C43 C44 126.2(2) . . ?
C45 C44 C43 111.8(3) . . ?
C45 C44 H44 124.1 . . ?
C43 C44 H44 124.1 . . ?
C44 C45 S4 113.6(3) . . ?
C44 C45 H45 123.2 . . ?
S4 C45 H45 123.2 . . ?
C43 C46 C47 126.1(3) . . ?
C43 C46 S4 111.1(2) . . ?
C47 C46 S4 122.6(2) . . ?
O11 C47 O12 122.5(3) . . ?
O11 C47 C46 124.8(3) . . ?
O12 C47 C46 112.7(3) . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C49 C51 109.6(3) . . ?
C52 C49 C50 107.9(4) . . ?
C51 C49 C50 107.6(3) . . ?
C52 C49 C27 114.6(3) . . ?
C51 C49 C27 108.5(3) . . ?
C50 C49 C27 108.4(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C5 N1 C1 O1 179.4(3) . . . . ?
C2 N1 C1 O1 2.9(4) . . . . ?
C5 N1 C1 C23 -2.2(5) . . . . ?
C2 N1 C1 C23 -178.7(3) . . . . ?
C1 N1 C2 C6 -73.3(3) . . . . ?
C5 N1 C2 C6 109.5(3) . . . . ?
C1 N1 C2 C3 166.6(3) . . . . ?
C5 N1 C2 C3 -10.6(3) . . . . ?
N1 C2 C3 C4 29.6(4) . . . . ?
C6 C2 C3 C4 -93.0(3) . . . . ?
C2 C3 C4 C5 -38.0(4) . . . . ?
C1 N1 C5 C4 170.5(3) . . . . ?
C2 N1 C5 C4 -12.9(4) . . . . ?
C3 C4 C5 N1 31.3(4) . . . . ?
C7 N2 C6 O2 6.9(5) . . . . ?
C7 N2 C6 C2 -168.7(3) . . . . ?
N1 C2 C6 O2 165.1(3) . . . . ?
C3 C2 C6 O2 -79.2(4) . . . . ?
N1 C2 C6 N2 -19.1(4) . . . . ?
C3 C2 C6 N2 96.6(3) . . . . ?
C6 N2 C7 C10 154.4(3) . . . . ?
C6 N2 C7 C8 -25.8(5) . . . . ?
C10 C7 C8 C9 -0.4(4) . . . . ?
N2 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 S1 -0.8(4) . . . . ?
C10 S1 C9 C8 1.3(3) . . . . ?
N2 C7 C10 C11 2.5(4) . . . . ?
C8 C7 C10 C11 -177.3(3) . . . . ?
N2 C7 C10 S1 -178.9(2) . . . . ?
C8 C7 C10 S1 1.3(3) . . . . ?
C9 S1 C10 C7 -1.5(2) . . . . ?
C9 S1 C10 C11 177.1(3) . . . . ?
C15 N3 C11 O3 173.7(3) . . . . ?
C12 N3 C11 O3 -1.5(4) . . . . ?
C15 N3 C11 C10 -8.3(5) . . . . ?
C12 N3 C11 C10 176.5(3) . . . . ?
C7 C10 C11 O3 16.9(4) . . . . ?
S1 C10 C11 O3 -161.4(2) . . . . ?
C7 C10 C11 N3 -161.0(3) . . . . ?
S1 C10 C11 N3 20.6(4) . . . . ?
C11 N3 C12 C16 -52.1(4) . . . . ?
C15 N3 C12 C16 131.9(3) . . . . ?
C11 N3 C12 C13 -173.2(3) . . . . ?
C15 N3 C12 C13 10.7(3) . . . . ?
N3 C12 C13 C14 -28.1(4) . . . . ?
C16 C12 C13 C14 -148.5(3) . . . . ?
C12 C13 C14 C15 35.2(4) . . . . ?
C11 N3 C15 C14 -165.3(3) . . . . ?
C12 N3 C15 C14 10.3(4) . . . . ?
C13 C14 C15 N3 -28.0(4) . . . . ?
C17 N4 C16 O4 7.0(4) . . . . ?
C17 N4 C16 C12 -174.3(2) . . . . ?
N3 C12 C16 O4 -47.5(4) . . . . ?
C13 C12 C16 O4 67.6(4) . . . . ?
N3 C12 C16 N4 133.7(3) . . . . ?
C13 C12 C16 N4 -111.2(3) . . . . ?
C16 N4 C17 C20 167.8(3) . . . . ?
C16 N4 C17 C18 -8.7(4) . . . . ?
N4 C17 C18 C19 175.3(3) . . . . ?
C20 C17 C18 C19 -1.5(4) . . . . ?
C17 C18 C19 S2 1.0(4) . . . . ?
C20 S2 C19 C18 -0.2(3) . . . . ?
N4 C17 C20 C21 0.3(4) . . . . ?
C18 C17 C20 C21 177.3(3) . . . . ?
N4 C17 C20 S2 -175.7(2) . . . . ?
C18 C17 C20 S2 1.3(3) . . . . ?
C19 S2 C20 C17 -0.6(2) . . . . ?
C19 S2 C20 C21 -176.8(3) . . . . ?
C22 O6 C21 O5 -2.5(5) . . . . ?
C22 O6 C21 C20 176.9(3) . . . . ?
C17 C20 C21 O5 2.8(5) . . . . ?
S2 C20 C21 O5 178.4(3) . . . . ?
C17 C20 C21 O6 -176.7(3) . . . . ?
S2 C20 C21 O6 -1.1(4) . . . . ?
O1 C1 C23 C26 103.1(5) . . . . ?
N1 C1 C23 C26 -75.3(5) . . . . ?
O1 C1 C23 C24 -19.9(6) . . . . ?
N1 C1 C23 C24 161.6(5) . . . . ?
O1 C1 C23 C25 -134.3(4) . . . . ?
N1 C1 C23 C25 47.2(5) . . . . ?
C28 N5 C27 O7 7.0(4) . . . . ?
C31 N5 C27 O7 178.0(4) . . . . ?
C28 N5 C27 C49 -170.3(3) . . . . ?
C31 N5 C27 C49 0.7(5) . . . . ?
C27 N5 C28 C32 -83.4(4) . . . . ?
C31 N5 C28 C32 104.1(4) . . . . ?
C27 N5 C28 C29 156.6(3) . . . . ?
C31 N5 C28 C29 -15.9(4) . . . . ?
N5 C28 C29 C30 32.1(5) . . . . ?
C32 C28 C29 C30 -91.1(4) . . . . ?
C28 C29 C30 C31 -37.9(5) . . . . ?
C27 N5 C31 C30 -178.2(4) . . . . ?
C28 N5 C31 C30 -6.7(5) . . . . ?
C29 C30 C31 N5 27.8(6) . . . . ?
C33 N6 C32 O8 3.7(5) . . . . ?
C33 N6 C32 C28 -177.1(3) . . . . ?
N5 C28 C32 O8 175.6(3) . . . . ?
C29 C28 C32 O8 -68.9(4) . . . . ?
N5 C28 C32 N6 -3.7(4) . . . . ?
C29 C28 C32 N6 111.8(4) . . . . ?
C32 N6 C33 C36 158.1(3) . . . . ?
C32 N6 C33 C34 -22.7(5) . . . . ?
C36 C33 C34 C35 -1.3(4) . . . . ?
N6 C33 C34 C35 179.5(3) . . . . ?
C33 C34 C35 S3 0.9(4) . . . . ?
C36 S3 C35 C34 -0.2(3) . . . . ?
N6 C33 C36 C37 1.4(4) . . . . ?
C34 C33 C36 C37 -177.8(3) . . . . ?
N6 C33 C36 S3 -179.7(2) . . . . ?
C34 C33 C36 S3 1.1(3) . . . . ?
C35 S3 C36 C33 -0.5(2) . . . . ?
C35 S3 C36 C37 178.4(3) . . . . ?
C41 N7 C37 O9 177.6(3) . . . . ?
C38 N7 C37 O9 -0.2(4) . . . . ?
C41 N7 C37 C36 -2.9(5) . . . . ?
C38 N7 C37 C36 179.3(2) . . . . ?
C33 C36 C37 O9 13.8(4) . . . . ?
S3 C36 C37 O9 -164.9(2) . . . . ?
C33 C36 C37 N7 -165.7(3) . . . . ?
S3 C36 C37 N7 15.6(4) . . . . ?
C37 N7 C38 C42 -56.4(3) . . . . ?
C41 N7 C38 C42 125.4(3) . . . . ?
C37 N7 C38 C39 -175.6(2) . . . . ?
C41 N7 C38 C39 6.3(3) . . . . ?
N7 C38 C39 C40 -28.0(4) . . . . ?
C42 C38 C39 C40 -147.7(3) . . . . ?
N7 C38 C39 C40' 18.1(7) . . . . ?
C42 C38 C39 C40' -101.6(6) . . . . ?
C40' C39 C40 C41 -55.5(6) . . . . ?
C38 C39 C40 C41 37.0(4) . . . . ?
C40 C39 C40' C41 63.8(8) . . . . ?
C38 C39 C40' C41 -36.4(8) . . . . ?
C37 N7 C41 C40' 153.8(6) . . . . ?
C38 N7 C41 C40' -28.3(7) . . . . ?
C37 N7 C41 C40 -162.0(3) . . . . ?
C38 N7 C41 C40 15.8(4) . . . . ?
C39 C40' C41 N7 38.9(8) . . . . ?
C39 C40' C41 C40 -58.9(7) . . . . ?
C39 C40 C41 N7 -31.9(4) . . . . ?
C39 C40 C41 C40' 59.7(7) . . . . ?
C43 N8 C42 O10 -10.2(5) . . . . ?
C43 N8 C42 C38 165.1(3) . . . . ?
N7 C38 C42 O10 -40.2(4) . . . . ?
C39 C38 C42 O10 74.2(4) . . . . ?
N7 C38 C42 N8 144.5(2) . . . . ?
C39 C38 C42 N8 -101.1(3) . . . . ?
C42 N8 C43 C46 -170.9(3) . . . . ?
C42 N8 C43 C44 6.6(5) . . . . ?
C46 C43 C44 C45 1.5(4) . . . . ?
N8 C43 C44 C45 -176.2(3) . . . . ?
C43 C44 C45 S4 -1.1(4) . . . . ?
C46 S4 C45 C44 0.3(3) . . . . ?
N8 C43 C46 C47 0.4(5) . . . . ?
C44 C43 C46 C47 -177.5(3) . . . . ?
N8 C43 C46 S4 176.5(2) . . . . ?
C44 C43 C46 S4 -1.3(3) . . . . ?
C45 S4 C46 C43 0.6(3) . . . . ?
C45 S4 C46 C47 176.9(3) . . . . ?
C48 O12 C47 O11 4.0(5) . . . . ?
C48 O12 C47 C46 -175.0(3) . . . . ?
C43 C46 C47 O11 -2.7(5) . . . . ?
S4 C46 C47 O11 -178.4(3) . . . . ?
C43 C46 C47 O12 176.3(3) . . . . ?
S4 C46 C47 O12 0.6(4) . . . . ?
O7 C27 C49 C52 131.0(4) . . . . ?
N5 C27 C49 C52 -51.7(5) . . . . ?
O7 C27 C49 C51 -106.2(4) . . . . ?
N5 C27 C49 C51 71.1(4) . . . . ?
O7 C27 C49 C50 10.4(4) . . . . ?
N5 C27 C49 C50 -172.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.038

# Attachment '- 4f.cif'

##Title:Helical Folding in alpha/beta-Hybrid Peptides Without
##Inter-Residual Backbone Hydrogen-Bonding.
##Communicated Chem. Com.
##By Gowri Priya, Rupesh L. Gawade, Vedavati G. Puranik,
##Amol S. Kotmale, Pattuparambil R. Rajamohanan, and Gangadhar J. Sanjayan
##Division of Organic Chemistry,Central NMR Facility
##and Centre For Materials Characterisation
##National Chemical Laboratory Pune 411 008, India.

data_C29H39N5O5S2compound4f
_database_code_depnum_ccdc_archive 'CCDC 866202'
#TrackingRef '- 4f.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            foldamers
_chemical_melting_point          '118-120 degree centigrade'
_chemical_formula_moiety         'C29 H39 N5 O5 S2'
_chemical_formula_sum            'C29 H39 N5 O5 S2'
_chemical_formula_weight         601.77

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           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   9.3121(9)
_cell_length_b                   17.991(2)
_cell_length_c                   18.154(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3041.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5581
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.43

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13111
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5244
_reflns_number_gt                4784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL PyMOL and PLATON'
_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^)+(0.0464P)^2^+0.5372P] 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    riding
_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   0.00(6)
_refine_ls_number_reflns         5244
_refine_ls_number_parameters     385
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C14' C 0.5021(10) 0.6700(4) -0.1107(4) 0.043(2) Uani 0.30 1 d PD A 2
S1 S 0.47175(7) 0.84017(4) 0.07458(3) 0.04828(17) Uani 1 1 d . . .
S2 S 0.08967(6) 0.34166(3) 0.15424(3) 0.03431(13) Uani 1 1 d . A .
O1 O -0.09503(17) 0.72216(8) 0.23923(8) 0.0417(4) Uani 1 1 d . . .
O2 O 0.23524(17) 0.78689(9) 0.33303(8) 0.0425(4) Uani 1 1 d . . .
O3 O 0.24003(15) 0.65802(8) 0.09670(7) 0.0349(3) Uani 1 1 d . . .
O4 O 0.47382(16) 0.53980(9) 0.07325(8) 0.0398(4) Uani 1 1 d . A .
O5 O 0.01528(16) 0.45047(8) -0.03054(7) 0.0335(3) Uani 1 1 d . A .
N1 N 0.04836(18) 0.62622(9) 0.26063(8) 0.0282(4) Uani 1 1 d . . .
N2 N 0.25773(19) 0.72945(9) 0.22202(9) 0.0300(4) Uani 1 1 d . . .
H2 H 0.2347 0.6884 0.1985 0.036 Uiso 1 1 calc R . .
N3 N 0.39979(19) 0.67667(9) 0.00740(8) 0.0292(4) Uani 1 1 d . A .
N4 N 0.26302(19) 0.49317(9) 0.03005(9) 0.0299(4) Uani 1 1 d . A .
H4 H 0.2062 0.4950 -0.0086 0.036 Uiso 1 1 calc R . .
N5 N -0.12547(18) 0.36749(10) 0.02949(9) 0.0311(4) Uani 1 1 d . A .
H5 H -0.1390 0.3443 0.0716 0.037 Uiso 1 1 calc R . .
C1 C -0.0693(2) 0.65613(12) 0.22798(10) 0.0299(4) Uani 1 1 d . . .
C2 C 0.1202(2) 0.66990(12) 0.31823(10) 0.0309(5) Uani 1 1 d . . .
H2A H 0.0461 0.6882 0.3537 0.037 Uiso 1 1 calc R . .
C3 C 0.2137(3) 0.61222(14) 0.35709(12) 0.0464(6) Uani 1 1 d . . .
H3A H 0.3021 0.6352 0.3770 0.056 Uiso 1 1 calc R . .
H3B H 0.1606 0.5881 0.3978 0.056 Uiso 1 1 calc R . .
C4 C 0.2489(3) 0.55703(14) 0.29707(14) 0.0512(7) Uani 1 1 d . . .
H4A H 0.2749 0.5081 0.3183 0.061 Uiso 1 1 calc R . .
H4B H 0.3295 0.5750 0.2663 0.061 Uiso 1 1 calc R . .
C5 C 0.1119(3) 0.55162(13) 0.25233(13) 0.0449(6) Uani 1 1 d . . .
H5A H 0.1329 0.5405 0.2000 0.054 Uiso 1 1 calc R . .
H5B H 0.0473 0.5128 0.2722 0.054 Uiso 1 1 calc R . .
C6 C 0.2076(2) 0.73530(12) 0.29185(10) 0.0297(5) Uani 1 1 d . . .
C7 C 0.3408(2) 0.77998(12) 0.18279(11) 0.0300(5) Uani 1 1 d . . .
C8 C 0.3852(2) 0.85074(13) 0.20777(12) 0.0403(5) Uani 1 1 d . . .
H8 H 0.3684 0.8691 0.2561 0.048 Uiso 1 1 calc R . .
C9 C 0.4546(3) 0.88912(15) 0.15446(14) 0.0520(7) Uani 1 1 d . . .
H9 H 0.4900 0.9382 0.1609 0.062 Uiso 1 1 calc R . .
C10 C 0.3815(2) 0.76481(11) 0.11105(11) 0.0303(5) Uani 1 1 d . . .
C11 C 0.3380(2) 0.69735(11) 0.07102(10) 0.0272(4) Uani 1 1 d . . .
C12 C 0.3531(2) 0.60584(12) -0.02423(10) 0.0312(5) Uani 1 1 d . A .
H12 H 0.2507 0.6093 -0.0405 0.037 Uiso 1 1 calc R . .
C13 C 0.4516(3) 0.59621(15) -0.09082(12) 0.0507(7) Uani 1 1 d D . .
H13A H 0.4737 0.5430 -0.0991 0.061 Uiso 1 1 calc R A 1
H13B H 0.4064 0.6167 -0.1358 0.061 Uiso 1 1 calc R A 1
C14 C 0.5820(4) 0.6377(2) -0.0720(2) 0.0494(9) Uani 0.70 1 d P A 1
H14A H 0.6350 0.6524 -0.1170 0.059 Uiso 0.70 1 calc PR A 1
H14B H 0.6462 0.6076 -0.0404 0.059 Uiso 0.70 1 calc PR A 1
C15 C 0.5263(3) 0.70677(13) -0.03028(13) 0.0450(6) Uani 1 1 d D . .
H15A H 0.5983 0.7255 0.0053 0.054 Uiso 1 1 calc R A 1
H15B H 0.4998 0.7472 -0.0647 0.054 Uiso 1 1 calc R A 1
C16 C 0.3706(2) 0.54352(11) 0.03237(11) 0.0290(5) Uani 1 1 d . . .
C17 C 0.2324(2) 0.43874(11) 0.08227(10) 0.0272(4) Uani 1 1 d . . .
C18 C 0.3212(2) 0.41707(12) 0.14201(11) 0.0337(5) Uani 1 1 d . A .
H18 H 0.4144 0.4366 0.1510 0.040 Uiso 1 1 calc R . .
C19 C 0.2565(2) 0.36504(12) 0.18462(12) 0.0378(5) Uani 1 1 d . . .
H19 H 0.2999 0.3438 0.2271 0.045 Uiso 1 1 calc R A .
C20 C 0.1033(2) 0.40213(10) 0.08065(10) 0.0274(4) Uani 1 1 d . A .
C21 C -0.0070(2) 0.40884(11) 0.02266(10) 0.0266(4) Uani 1 1 d . . .
C22 C -0.2361(2) 0.35773(12) -0.02873(10) 0.0345(5) Uani 1 1 d . . .
C23 C -0.3055(3) 0.43154(15) -0.04703(14) 0.0486(6) Uani 1 1 d . A .
H23A H -0.3474 0.4530 -0.0023 0.073 Uiso 1 1 calc R . .
H23B H -0.3810 0.4239 -0.0838 0.073 Uiso 1 1 calc R . .
H23C H -0.2328 0.4655 -0.0668 0.073 Uiso 1 1 calc R . .
C24 C -0.1656(3) 0.32382(15) -0.09669(12) 0.0460(6) Uani 1 1 d . A .
H24A H -0.0904 0.3573 -0.1148 0.069 Uiso 1 1 calc R . .
H24B H -0.2380 0.3167 -0.1352 0.069 Uiso 1 1 calc R . .
H24C H -0.1231 0.2757 -0.0838 0.069 Uiso 1 1 calc R . .
C25 C -0.3476(3) 0.30475(17) 0.00255(13) 0.0591(8) Uani 1 1 d . A .
H25A H -0.3019 0.2572 0.0145 0.089 Uiso 1 1 calc R . .
H25B H -0.4236 0.2967 -0.0339 0.089 Uiso 1 1 calc R . .
H25C H -0.3893 0.3262 0.0473 0.089 Uiso 1 1 calc R . .
C26 C -0.1724(2) 0.61009(13) 0.18006(11) 0.0357(5) Uani 1 1 d . . .
C27 C -0.2408(4) 0.54769(18) 0.22504(15) 0.0686(9) Uani 1 1 d . . .
H27A H -0.2865 0.5687 0.2690 0.103 Uiso 1 1 calc R . .
H27B H -0.1665 0.5122 0.2400 0.103 Uiso 1 1 calc R . .
H27C H -0.3131 0.5222 0.1951 0.103 Uiso 1 1 calc R . .
C28 C -0.0980(3) 0.57624(18) 0.11305(13) 0.0636(8) Uani 1 1 d . . .
H28A H -0.1705 0.5580 0.0784 0.095 Uiso 1 1 calc R . .
H28B H -0.0369 0.5349 0.1289 0.095 Uiso 1 1 calc R . .
H28C H -0.0389 0.6142 0.0889 0.095 Uiso 1 1 calc R . .
C29 C -0.2894(3) 0.66136(19) 0.1536(2) 0.0857(11) Uani 1 1 d . . .
H29A H -0.3530 0.6344 0.1199 0.129 Uiso 1 1 calc R . .
H29B H -0.2465 0.7037 0.1278 0.129 Uiso 1 1 calc R . .
H29C H -0.3449 0.6793 0.1959 0.129 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
C14' 0.061(5) 0.035(4) 0.034(4) 0.002(3) 0.021(4) -0.007(4)
S1 0.0594(4) 0.0410(3) 0.0445(3) -0.0008(3) 0.0099(3) -0.0237(3)
S2 0.0371(3) 0.0307(3) 0.0351(3) 0.0087(2) -0.0078(2) -0.0058(3)
O1 0.0408(9) 0.0348(9) 0.0496(9) -0.0158(7) -0.0143(8) 0.0112(8)
O2 0.0409(9) 0.0522(10) 0.0345(8) -0.0136(7) 0.0018(7) -0.0046(8)
O3 0.0334(8) 0.0380(8) 0.0332(7) -0.0028(6) 0.0078(6) -0.0112(8)
O4 0.0291(8) 0.0445(9) 0.0457(9) 0.0039(7) -0.0078(7) -0.0094(7)
O5 0.0341(8) 0.0368(8) 0.0295(7) 0.0063(6) -0.0034(6) -0.0079(7)
N1 0.0306(9) 0.0299(9) 0.0243(8) -0.0012(7) 0.0002(7) 0.0047(8)
N2 0.0325(9) 0.0298(9) 0.0277(8) -0.0020(7) 0.0017(8) -0.0020(8)
N3 0.0287(9) 0.0312(10) 0.0277(8) 0.0035(7) 0.0039(7) -0.0064(8)
N4 0.0284(9) 0.0323(9) 0.0289(8) -0.0012(7) -0.0042(8) -0.0068(8)
N5 0.0306(9) 0.0366(9) 0.0260(8) 0.0051(7) -0.0056(7) -0.0095(8)
C1 0.0297(11) 0.0340(12) 0.0259(9) -0.0035(9) -0.0002(8) 0.0026(10)
C2 0.0269(10) 0.0436(12) 0.0221(9) 0.0000(9) 0.0000(8) 0.0016(10)
C3 0.0419(13) 0.0597(16) 0.0376(12) 0.0164(11) -0.0070(10) 0.0030(13)
C4 0.0444(14) 0.0471(15) 0.0621(16) 0.0157(12) 0.0023(13) 0.0171(14)
C5 0.0550(15) 0.0353(13) 0.0445(13) 0.0025(10) -0.0024(12) 0.0137(13)
C6 0.0234(10) 0.0404(12) 0.0253(10) -0.0039(9) -0.0043(8) 0.0085(10)
C7 0.0267(10) 0.0316(11) 0.0317(10) 0.0010(9) -0.0032(9) 0.0015(10)
C8 0.0391(12) 0.0408(13) 0.0411(12) -0.0073(10) -0.0040(10) -0.0053(12)
C9 0.0568(16) 0.0432(14) 0.0561(15) -0.0100(12) -0.0007(13) -0.0196(13)
C10 0.0288(11) 0.0305(11) 0.0318(10) 0.0043(9) 0.0014(9) -0.0040(10)
C11 0.0263(10) 0.0286(11) 0.0267(10) 0.0055(9) 0.0002(8) -0.0033(9)
C12 0.0320(11) 0.0365(12) 0.0251(9) -0.0025(9) 0.0023(9) -0.0101(10)
C13 0.0678(18) 0.0511(15) 0.0333(12) -0.0088(11) 0.0204(12) -0.0175(14)
C14 0.045(2) 0.056(2) 0.047(2) -0.0095(18) 0.0215(18) -0.019(2)
C15 0.0510(15) 0.0445(14) 0.0395(12) -0.0037(11) 0.0181(12) -0.0214(13)
C16 0.0269(11) 0.0311(11) 0.0289(10) -0.0055(9) 0.0047(9) -0.0037(9)
C17 0.0302(11) 0.0244(10) 0.0270(9) -0.0057(8) -0.0003(9) 0.0010(9)
C18 0.0312(12) 0.0328(12) 0.0370(11) -0.0027(9) -0.0067(9) -0.0016(10)
C19 0.0398(12) 0.0357(12) 0.0379(11) 0.0035(10) -0.0119(10) 0.0023(11)
C20 0.0306(11) 0.0232(10) 0.0286(9) -0.0005(8) -0.0032(9) -0.0002(9)
C21 0.0291(11) 0.0243(10) 0.0264(10) -0.0033(8) -0.0002(8) 0.0006(9)
C22 0.0320(11) 0.0419(13) 0.0295(10) 0.0015(9) -0.0080(9) -0.0099(10)
C23 0.0364(13) 0.0549(16) 0.0546(15) 0.0017(12) -0.0122(11) 0.0068(12)
C24 0.0475(14) 0.0538(16) 0.0367(12) -0.0086(11) -0.0095(11) -0.0069(13)
C25 0.0486(15) 0.085(2) 0.0438(14) 0.0124(14) -0.0186(12) -0.0345(16)
C26 0.0378(12) 0.0365(12) 0.0327(11) -0.0065(9) -0.0021(10) -0.0035(11)
C27 0.0679(19) 0.081(2) 0.0563(16) 0.0044(15) -0.0048(15) -0.0386(19)
C28 0.0694(19) 0.083(2) 0.0380(13) -0.0237(14) 0.0006(14) -0.0168(18)
C29 0.067(2) 0.0628(19) 0.127(3) -0.032(2) -0.064(2) 0.0102(18)

_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
C14' C13 1.454(7) . ?
C14' C15 1.619(8) . ?
S1 C9 1.704(3) . ?
S1 C10 1.727(2) . ?
S2 C19 1.702(2) . ?
S2 C20 1.7276(19) . ?
O1 C1 1.229(3) . ?
O2 C6 1.219(3) . ?
O3 C11 1.245(2) . ?
O4 C16 1.216(2) . ?
O5 C21 1.240(2) . ?
N1 C1 1.357(3) . ?
N1 C2 1.469(3) . ?
N1 C5 1.475(3) . ?
N2 C6 1.355(2) . ?
N2 C7 1.390(3) . ?
N2 H2 0.8800 . ?
N3 C11 1.343(2) . ?
N3 C15 1.466(3) . ?
N3 C12 1.464(3) . ?
N4 C16 1.352(3) . ?
N4 C17 1.392(2) . ?
N4 H4 0.8800 . ?
N5 C21 1.336(3) . ?
N5 C22 1.487(2) . ?
N5 H5 0.8800 . ?
C1 C26 1.538(3) . ?
C2 C6 1.508(3) . ?
C2 C3 1.527(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.515(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C10 1.384(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.353(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.472(3) . ?
C12 C13 1.527(3) . ?
C12 C16 1.530(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.465(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.546(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C20 1.371(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.355(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.476(3) . ?
C22 C23 1.513(3) . ?
C22 C25 1.519(3) . ?
C22 C24 1.525(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.506(4) . ?
C26 C28 1.527(3) . ?
C26 C27 1.527(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C13 C14' C15 101.2(4) . . ?
C9 S1 C10 91.93(11) . . ?
C19 S2 C20 91.59(10) . . ?
C1 N1 C2 117.82(17) . . ?
C1 N1 C5 129.82(18) . . ?
C2 N1 C5 112.12(16) . . ?
C6 N2 C7 128.33(18) . . ?
C6 N2 H2 115.8 . . ?
C7 N2 H2 115.8 . . ?
C11 N3 C15 130.05(18) . . ?
C11 N3 C12 116.81(16) . . ?
C15 N3 C12 112.17(16) . . ?
C16 N4 C17 127.01(17) . . ?
C16 N4 H4 116.5 . . ?
C17 N4 H4 116.5 . . ?
C21 N5 C22 124.90(16) . . ?
C21 N5 H5 117.5 . . ?
C22 N5 H5 117.5 . . ?
O1 C1 N1 117.90(19) . . ?
O1 C1 C26 119.55(19) . . ?
N1 C1 C26 122.53(19) . . ?
N1 C2 C6 115.90(15) . . ?
N1 C2 C3 103.00(18) . . ?
C6 C2 C3 111.67(17) . . ?
N1 C2 H2A 108.7 . . ?
C6 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C4 C3 C2 103.71(17) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 104.27(19) . . ?
C3 C4 H4A 110.9 . . ?
C5 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C5 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
N1 C5 C4 102.98(19) . . ?
N1 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
N1 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
O2 C6 N2 124.1(2) . . ?
O2 C6 C2 120.86(18) . . ?
N2 C6 C2 114.98(18) . . ?
C10 C7 N2 120.38(19) . . ?
C10 C7 C8 113.55(19) . . ?
N2 C7 C8 125.98(19) . . ?
C9 C8 C7 111.7(2) . . ?
C9 C8 H8 124.1 . . ?
C7 C8 H8 124.1 . . ?
C8 C9 S1 112.95(18) . . ?
C8 C9 H9 123.5 . . ?
S1 C9 H9 123.5 . . ?
C7 C10 C11 123.51(18) . . ?
C7 C10 S1 109.83(16) . . ?
C11 C10 S1 126.31(15) . . ?
O3 C11 N3 118.60(18) . . ?
O3 C11 C10 119.06(18) . . ?
N3 C11 C10 122.34(18) . . ?
N3 C12 C13 103.34(16) . . ?
N3 C12 C16 110.05(15) . . ?
C13 C12 C16 112.60(19) . . ?
N3 C12 H12 110.2 . . ?
C13 C12 H12 110.2 . . ?
C16 C12 H12 110.2 . . ?
C14' C13 C14 47.5(4) . . ?
C14' C13 C12 106.7(3) . . ?
C14 C13 C12 104.8(2) . . ?
C14' C13 H13A 141.0 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C14' C13 H13B 66.0 . . ?
C14 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C13 C14 C15 104.2(3) . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N3 C15 C14 101.63(19) . . ?
N3 C15 C14' 99.1(3) . . ?
C14 C15 C14' 43.6(3) . . ?
N3 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C14' C15 H15A 145.2 . . ?
N3 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
C14' C15 H15B 72.4 . . ?
H15A C15 H15B 109.3 . . ?
O4 C16 N4 124.61(19) . . ?
O4 C16 C12 122.34(18) . . ?
N4 C16 C12 113.02(17) . . ?
C20 C17 N4 120.18(18) . . ?
C20 C17 C18 113.29(18) . . ?
N4 C17 C18 126.48(19) . . ?
C19 C18 C17 111.54(19) . . ?
C19 C18 H18 124.2 . . ?
C17 C18 H18 124.2 . . ?
C18 C19 S2 113.05(16) . . ?
C18 C19 H19 123.5 . . ?
S2 C19 H19 123.5 . . ?
C17 C20 C21 125.90(17) . . ?
C17 C20 S2 110.52(15) . . ?
C21 C20 S2 123.49(15) . . ?
O5 C21 N5 123.15(18) . . ?
O5 C21 C20 119.24(18) . . ?
N5 C21 C20 117.59(16) . . ?
N5 C22 C23 110.37(17) . . ?
N5 C22 C25 106.38(16) . . ?
C23 C22 C25 109.9(2) . . ?
N5 C22 C24 108.90(18) . . ?
C23 C22 C24 110.92(19) . . ?
C25 C22 C24 110.2(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C28 108.6(2) . . ?
C29 C26 C27 108.6(3) . . ?
C28 C26 C27 108.8(2) . . ?
C29 C26 C1 107.59(19) . . ?
C28 C26 C1 112.47(19) . . ?
C27 C26 C1 110.71(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C2 N1 C1 O1 11.9(3) . . . . ?
C5 N1 C1 O1 -174.2(2) . . . . ?
C2 N1 C1 C26 -166.20(18) . . . . ?
C5 N1 C1 C26 7.7(3) . . . . ?
C1 N1 C2 C6 -74.2(2) . . . . ?
C5 N1 C2 C6 110.8(2) . . . . ?
C1 N1 C2 C3 163.53(17) . . . . ?
C5 N1 C2 C3 -11.4(2) . . . . ?
N1 C2 C3 C4 30.0(2) . . . . ?
C6 C2 C3 C4 -95.0(2) . . . . ?
C2 C3 C4 C5 -38.0(2) . . . . ?
C1 N1 C5 C4 174.13(19) . . . . ?
C2 N1 C5 C4 -11.7(2) . . . . ?
C3 C4 C5 N1 30.4(2) . . . . ?
C7 N2 C6 O2 -3.5(3) . . . . ?
C7 N2 C6 C2 -179.81(19) . . . . ?
N1 C2 C6 O2 157.92(19) . . . . ?
C3 C2 C6 O2 -84.6(2) . . . . ?
N1 C2 C6 N2 -25.7(2) . . . . ?
C3 C2 C6 N2 91.8(2) . . . . ?
C6 N2 C7 C10 -179.5(2) . . . . ?
C6 N2 C7 C8 -3.0(3) . . . . ?
C10 C7 C8 C9 1.9(3) . . . . ?
N2 C7 C8 C9 -174.7(2) . . . . ?
C7 C8 C9 S1 -1.6(3) . . . . ?
C10 S1 C9 C8 0.7(2) . . . . ?
N2 C7 C10 C11 1.9(3) . . . . ?
C8 C7 C10 C11 -174.96(19) . . . . ?
N2 C7 C10 S1 175.53(16) . . . . ?
C8 C7 C10 S1 -1.3(2) . . . . ?
C9 S1 C10 C7 0.35(18) . . . . ?
C9 S1 C10 C11 173.8(2) . . . . ?
C15 N3 C11 O3 -171.9(2) . . . . ?
C12 N3 C11 O3 -4.2(3) . . . . ?
C15 N3 C11 C10 8.3(3) . . . . ?
C12 N3 C11 C10 176.06(18) . . . . ?
C7 C10 C11 O3 13.3(3) . . . . ?
S1 C10 C11 O3 -159.22(16) . . . . ?
C7 C10 C11 N3 -166.9(2) . . . . ?
S1 C10 C11 N3 20.5(3) . . . . ?
C11 N3 C12 C13 -175.24(18) . . . . ?
C15 N3 C12 C13 -5.4(2) . . . . ?
C11 N3 C12 C16 -54.8(2) . . . . ?
C15 N3 C12 C16 115.1(2) . . . . ?
C15 C14' C13 C14 -56.2(4) . . . . ?
C15 C14' C13 C12 38.8(6) . . . . ?
N3 C12 C13 C14' -22.7(5) . . . . ?
C16 C12 C13 C14' -141.4(4) . . . . ?
N3 C12 C13 C14 26.8(3) . . . . ?
C16 C12 C13 C14 -91.9(3) . . . . ?
C14' C13 C14 C15 61.8(4) . . . . ?
C12 C13 C14 C15 -37.5(3) . . . . ?
C11 N3 C15 C14 151.5(2) . . . . ?
C12 N3 C15 C14 -16.7(3) . . . . ?
C11 N3 C15 C14' -164.2(4) . . . . ?
C12 N3 C15 C14' 27.6(4) . . . . ?
C13 C14 C15 N3 33.2(3) . . . . ?
C13 C14 C15 C14' -57.9(4) . . . . ?
C13 C14' C15 N3 -39.8(5) . . . . ?
C13 C14' C15 C14 57.5(4) . . . . ?
C17 N4 C16 O4 15.1(3) . . . . ?
C17 N4 C16 C12 -166.81(18) . . . . ?
N3 C12 C16 O4 -39.8(3) . . . . ?
C13 C12 C16 O4 74.9(2) . . . . ?
N3 C12 C16 N4 142.06(17) . . . . ?
C13 C12 C16 N4 -103.2(2) . . . . ?
C16 N4 C17 C20 166.14(19) . . . . ?
C16 N4 C17 C18 -11.3(3) . . . . ?
C20 C17 C18 C19 -0.6(3) . . . . ?
N4 C17 C18 C19 176.96(19) . . . . ?
C17 C18 C19 S2 -0.2(2) . . . . ?
C20 S2 C19 C18 0.67(18) . . . . ?
N4 C17 C20 C21 6.7(3) . . . . ?
C18 C17 C20 C21 -175.53(18) . . . . ?
N4 C17 C20 S2 -176.65(14) . . . . ?
C18 C17 C20 S2 1.1(2) . . . . ?
C19 S2 C20 C17 -0.99(16) . . . . ?
C19 S2 C20 C21 175.71(17) . . . . ?
C22 N5 C21 O5 8.4(3) . . . . ?
C22 N5 C21 C20 -169.64(18) . . . . ?
C17 C20 C21 O5 0.4(3) . . . . ?
S2 C20 C21 O5 -175.76(15) . . . . ?
C17 C20 C21 N5 178.58(19) . . . . ?
S2 C20 C21 N5 2.4(3) . . . . ?
C21 N5 C22 C23 -62.4(3) . . . . ?
C21 N5 C22 C25 178.3(2) . . . . ?
C21 N5 C22 C24 59.5(3) . . . . ?
O1 C1 C26 C29 1.8(3) . . . . ?
N1 C1 C26 C29 179.9(2) . . . . ?
O1 C1 C26 C28 121.3(2) . . . . ?
N1 C1 C26 C28 -60.6(3) . . . . ?
O1 C1 C26 C27 -116.8(3) . . . . ?
N1 C1 C26 C27 61.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.034