# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new
_database_code_depnum_ccdc_archive 'CCDC 1030816'
_audit_update_record             
;
2014-10-23 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H28 N2 O3 S'
_chemical_formula_structural     ?
_chemical_formula_sum            'C25 H28 N2 O3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         436.58
_chemical_compound_source        syn

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   10.9399(18)
_cell_length_b                   21.020(4)
_cell_length_c                   20.547(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.769(6)
_cell_angle_gamma                90
_cell_volume                     4669.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1591
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      19.36
_cell_special_details            
;
;

_exptl_crystal_description       ' Rectangular'
_exptl_crystal_colour            ' colorless'

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      1.242
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.167
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   ' multi-scan'

_exptl_absorpt_process_details   'APEX 2 (Bruker)'
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_T_max  0.9754

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            10958
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         23.51
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3177
# number of observed reflections (> n sig(I))
_reflns_number_gt                2112
_reflns_threshold_expression     >2sigma(I)

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

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0426P)²+2.7600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ' direct'
_atom_sites_solution_secondary   ' difmap'
_atom_sites_solution_hydrogens   ' geom'


_refine_ls_hydrogen_treatment    ' mixed'

_refine_ls_extinction_method     ' none'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?

_refine_ls_number_reflns         3177
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.035

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S Uani 0.28209(8) 0.25749(4) 0.35520(4) 1.000 0.0541(3) . . . .
O1 O Uani 0.04456(19) 0.30389(11) 0.17932(10) 1.000 0.0704(9) . . . .
O2 O Uani 0.2450(2) 0.30164(10) 0.40105(10) 1.000 0.0746(9) . . . .
O3 O Uani 0.40760(18) 0.25692(11) 0.34240(10) 1.000 0.0695(8) . . . .
N1 N Uani 0.1975(2) 0.27030(11) 0.28560(11) 1.000 0.0528(9) . . . .
N2 N Uani 0.2736(3) -0.00721(13) 0.16213(17) 1.000 0.0889(13) . . . .
C1 C Uani 0.3114(3) 0.30841(13) 0.09619(14) 1.000 0.0510(11) . . . .
C2 C Uani 0.3430(3) 0.32427(14) 0.03588(17) 1.000 0.0616(12) . . . .
C3 C Uani 0.2541(4) 0.33994(15) -0.01550(16) 1.000 0.0679(14) . . . .
C4 C Uani 0.1318(4) 0.33954(15) -0.00750(16) 1.000 0.0682(14) . . . .
C5 C Uani 0.0983(3) 0.32382(13) 0.05268(15) 1.000 0.0562(11) . . . .
C6 C Uani 0.1881(3) 0.30816(12) 0.10537(13) 1.000 0.0437(10) . . . .
C7 C Uani 0.1487(3) 0.29209(13) 0.16929(14) 1.000 0.0463(11) . . . .
C8 C Uani 0.2379(3) 0.25808(12) 0.22176(13) 1.000 0.0425(10) . . . .
C9 C Uani 0.2445(3) 0.18830(13) 0.20344(13) 1.000 0.0426(10) . . . .
C10 C Uani 0.1426(3) 0.14856(15) 0.19776(15) 1.000 0.0581(11) . . . .
C11 C Uani 0.1513(3) 0.08466(16) 0.18467(17) 1.000 0.0693(14) . . . .
C12 C Uani 0.2637(3) 0.05653(15) 0.17528(16) 1.000 0.0611(12) . . . .
C13 C Uani 0.3652(3) 0.09745(14) 0.17938(14) 1.000 0.0552(11) . . . .
C14 C Uani 0.3548(3) 0.16119(13) 0.19301(13) 1.000 0.0467(10) . . . .
C16 C Uani 0.1730(5) -0.0513(2) 0.1651(3) 1.000 0.127(3) . . . .
C17 C Uani 0.1647(6) -0.0718(3) 0.2342(4) 1.000 0.191(4) . . . .
C18 C Uani 0.3946(4) -0.03628(18) 0.1564(3) 1.000 0.106(2) . . . .
C19 C Uani 0.4243(5) -0.0313(2) 0.0887(3) 1.000 0.138(3) . . . .
C20 C Uani 0.2479(3) 0.18139(14) 0.38225(14) 1.000 0.0491(11) . . . .
C21 C Uani 0.1707(3) 0.17378(17) 0.42843(19) 1.000 0.0833(16) . . . .
C22 C Uani 0.1442(4) 0.1138(2) 0.4490(2) 1.000 0.104(2) . . . .
C23 C Uani 0.1923(3) 0.06028(17) 0.4247(2) 1.000 0.0767(16) . . . .
C24 C Uani 0.2710(4) 0.06877(17) 0.37898(19) 1.000 0.0830(16) . . . .
C25 C Uani 0.2984(3) 0.12841(16) 0.35784(17) 1.000 0.0721(14) . . . .
C26 C Uani 0.1643(4) -0.00595(19) 0.4480(2) 1.000 0.122(2) . . . .
H1 H Uiso 0.37283 0.29781 0.13094 1.000 0.0614 . . . .
H1A H Uiso 0.12430 0.28518 0.28563 1.000 0.0633 . . . .
H2 H Uiso 0.42573 0.32428 0.03018 1.000 0.0737 . . . .
H3 H Uiso 0.27621 0.35090 -0.05597 1.000 0.0813 . . . .
H4 H Uiso 0.07116 0.34989 -0.04273 1.000 0.0822 . . . .
H5 H Uiso 0.01534 0.32375 0.05783 1.000 0.0674 . . . .
H8 H Uiso 0.32023 0.27677 0.22264 1.000 0.0510 . . . .
H10 H Uiso 0.06608 0.16550 0.20293 1.000 0.0696 . . . .
H11 H Uiso 0.08090 0.05942 0.18197 1.000 0.0833 . . . .
H13 H Uiso 0.44146 0.08129 0.17274 1.000 0.0660 . . . .
H14 H Uiso 0.42458 0.18687 0.19527 1.000 0.0560 . . . .
H16A H Uiso 0.18457 -0.08847 0.13881 1.000 0.1518 . . . .
H16B H Uiso 0.09575 -0.03127 0.14626 1.000 0.1518 . . . .
H17A H Uiso 0.24210 -0.09003 0.25374 1.000 0.2863 . . . .
H17B H Uiso 0.10019 -0.10281 0.23362 1.000 0.2863 . . . .
H17C H Uiso 0.14652 -0.03555 0.25958 1.000 0.2863 . . . .
H18A H Uiso 0.39337 -0.08077 0.16884 1.000 0.1276 . . . .
H18B H Uiso 0.45868 -0.01526 0.18665 1.000 0.1276 . . . .
H19A H Uiso 0.36411 -0.05461 0.05902 1.000 0.2074 . . . .
H19B H Uiso 0.50501 -0.04870 0.08741 1.000 0.2074 . . . .
H19C H Uiso 0.42290 0.01257 0.07566 1.000 0.2074 . . . .
H21 H Uiso 0.13632 0.20922 0.44581 1.000 0.0997 . . . .
H22 H Uiso 0.09193 0.10942 0.48048 1.000 0.1244 . . . .
H24 H Uiso 0.30626 0.03335 0.36207 1.000 0.0999 . . . .
H25 H Uiso 0.35146 0.13286 0.32682 1.000 0.0867 . . . .
H26A H Uiso 0.08477 -0.00599 0.46229 1.000 0.1833 . . . .
H26B H Uiso 0.22654 -0.01812 0.48391 1.000 0.1833 . . . .
H26C H Uiso 0.16386 -0.03560 0.41239 1.000 0.1833 . . . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.425(2) . . yes
S1 O3 1.437(2) . . yes
S1 N1 1.603(2) . . yes
S1 C20 1.752(3) . . yes
O1 C7 1.214(4) . . yes
N1 C8 1.469(4) . . yes
N2 C12 1.374(4) . . yes
N2 C16 1.447(6) . . yes
N2 C18 1.479(5) . . yes
N1 H1A 0.8600 . . no
C1 C2 1.377(4) . . no
C1 C6 1.390(5) . . no
C2 C3 1.362(5) . . no
C3 C4 1.373(6) . . no
C4 C5 1.382(5) . . no
C5 C6 1.386(4) . . no
C6 C7 1.482(4) . . no
C7 C8 1.518(4) . . no
C8 C9 1.519(4) . . no
C9 C14 1.380(5) . . no
C9 C10 1.384(5) . . no
C10 C11 1.376(5) . . no
C11 C12 1.404(5) . . no
C12 C13 1.397(5) . . no
C13 C14 1.377(4) . . no
C16 C17 1.500(10) . . no
C18 C19 1.480(8) . . no
C20 C25 1.372(5) . . no
C20 C21 1.372(5) . . no
C21 C22 1.375(6) . . no
C22 C23 1.368(6) . . no
C23 C26 1.519(5) . . no
C23 C24 1.379(6) . . no
C24 C25 1.375(5) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C8 H8 0.9800 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C16 H16A 0.9700 . . no
C16 H16B 0.9700 . . no
C17 H17A 0.9600 . . no
C17 H17B 0.9600 . . no
C17 H17C 0.9600 . . no
C18 H18A 0.9700 . . no
C18 H18B 0.9700 . . no
C19 H19A 0.9600 . . no
C19 H19B 0.9600 . . no
C19 H19C 0.9600 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 H26A 0.9600 . . no
C26 H26B 0.9600 . . no
C26 H26C 0.9600 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.19(14) . . . yes
O2 S1 N1 107.25(13) . . . yes
O2 S1 C20 106.79(14) . . . yes
O3 S1 N1 106.01(12) . . . yes
O3 S1 C20 107.85(15) . . . yes
N1 S1 C20 108.31(14) . . . yes
S1 N1 C8 123.76(19) . . . yes
C12 N2 C16 122.2(3) . . . yes
C12 N2 C18 121.1(3) . . . yes
C16 N2 C18 115.8(3) . . . yes
C8 N1 H1A 118.00 . . . no
S1 N1 H1A 118.00 . . . no
C2 C1 C6 120.3(3) . . . no
C1 C2 C3 120.6(3) . . . no
C2 C3 C4 120.0(3) . . . no
C3 C4 C5 120.3(3) . . . no
C4 C5 C6 120.2(3) . . . no
C5 C6 C7 118.6(3) . . . no
C1 C6 C7 122.7(3) . . . no
C1 C6 C5 118.7(3) . . . no
O1 C7 C8 119.6(3) . . . yes
C6 C7 C8 119.6(3) . . . no
O1 C7 C6 120.7(3) . . . yes
C7 C8 C9 109.2(2) . . . no
N1 C8 C7 107.7(2) . . . yes
N1 C8 C9 115.0(2) . . . yes
C10 C9 C14 116.7(3) . . . no
C8 C9 C10 122.4(3) . . . no
C8 C9 C14 120.9(3) . . . no
C9 C10 C11 121.8(3) . . . no
C10 C11 C12 121.7(3) . . . no
N2 C12 C13 121.8(3) . . . yes
N2 C12 C11 122.3(3) . . . yes
C11 C12 C13 115.9(3) . . . no
C12 C13 C14 121.5(3) . . . no
C9 C14 C13 122.3(3) . . . no
N2 C16 C17 112.3(5) . . . yes
N2 C18 C19 111.9(4) . . . yes
C21 C20 C25 118.9(3) . . . no
S1 C20 C21 120.6(2) . . . yes
S1 C20 C25 120.5(2) . . . yes
C20 C21 C22 120.0(3) . . . no
C21 C22 C23 122.1(4) . . . no
C22 C23 C26 122.1(4) . . . no
C22 C23 C24 117.2(3) . . . no
C24 C23 C26 120.7(3) . . . no
C23 C24 C25 121.5(3) . . . no
C20 C25 C24 120.4(3) . . . no
C2 C1 H1 120.00 . . . no
C6 C1 H1 120.00 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
N1 C8 H8 108.00 . . . no
C7 C8 H8 108.00 . . . no
C9 C8 H8 108.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C9 C14 H14 119.00 . . . no
C13 C14 H14 119.00 . . . no
N2 C16 H16A 109.00 . . . no
N2 C16 H16B 109.00 . . . no
C17 C16 H16A 109.00 . . . no
C17 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
N2 C18 H18A 109.00 . . . no
N2 C18 H18B 109.00 . . . no
C19 C18 H18A 109.00 . . . no
C19 C18 H18B 109.00 . . . no
H18A C18 H18B 108.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 119.00 . . . no
C20 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C23 C26 H26A 109.00 . . . no
C23 C26 H26B 109.00 . . . no
C23 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C8 151.0(2) . . . . no
O3 S1 N1 C8 21.4(3) . . . . no
C20 S1 N1 C8 -94.1(2) . . . . no
N1 S1 C20 C25 80.2(3) . . . . no
N1 S1 C20 C21 -100.2(3) . . . . no
O2 S1 C20 C21 15.1(3) . . . . no
O3 S1 C20 C21 145.5(3) . . . . no
O2 S1 C20 C25 -164.6(3) . . . . no
O3 S1 C20 C25 -34.1(3) . . . . no
S1 N1 C8 C7 -165.0(2) . . . . no
S1 N1 C8 C9 73.1(3) . . . . no
C16 N2 C12 C13 172.9(4) . . . . no
C16 N2 C18 C19 103.9(4) . . . . no
C18 N2 C16 C17 88.3(5) . . . . no
C12 N2 C18 C19 -87.0(5) . . . . no
C12 N2 C16 C17 -80.7(5) . . . . no
C18 N2 C12 C13 4.4(6) . . . . no
C18 N2 C12 C11 -176.3(4) . . . . no
C16 N2 C12 C11 -7.9(6) . . . . no
C2 C1 C6 C5 0.3(4) . . . . no
C6 C1 C2 C3 0.0(4) . . . . no
C2 C1 C6 C7 -179.4(3) . . . . no
C1 C2 C3 C4 -0.5(5) . . . . no
C2 C3 C4 C5 0.6(5) . . . . no
C3 C4 C5 C6 -0.2(4) . . . . no
C4 C5 C6 C7 179.5(3) . . . . no
C4 C5 C6 C1 -0.3(4) . . . . no
C5 C6 C7 O1 -13.9(4) . . . . no
C1 C6 C7 C8 -16.7(4) . . . . no
C5 C6 C7 C8 163.6(2) . . . . no
C1 C6 C7 O1 165.8(3) . . . . no
C6 C7 C8 C9 -76.4(3) . . . . no
C6 C7 C8 N1 158.2(2) . . . . no
O1 C7 C8 N1 -24.3(4) . . . . no
O1 C7 C8 C9 101.1(3) . . . . no
C7 C8 C9 C10 -62.0(3) . . . . no
N1 C8 C9 C14 -119.5(3) . . . . no
C7 C8 C9 C14 119.4(3) . . . . no
N1 C8 C9 C10 59.1(4) . . . . no
C10 C9 C14 C13 -1.8(4) . . . . no
C8 C9 C10 C11 -176.4(3) . . . . no
C8 C9 C14 C13 176.9(3) . . . . no
C14 C9 C10 C11 2.2(4) . . . . no
C9 C10 C11 C12 -1.1(5) . . . . no
C10 C11 C12 C13 -0.6(5) . . . . no
C10 C11 C12 N2 -180.0(3) . . . . no
N2 C12 C13 C14 -179.6(3) . . . . no
C11 C12 C13 C14 1.1(4) . . . . no
C12 C13 C14 C9 0.1(4) . . . . no
S1 C20 C21 C22 179.7(3) . . . . no
C25 C20 C21 C22 -0.6(5) . . . . no
S1 C20 C25 C24 -179.8(3) . . . . no
C21 C20 C25 C24 0.6(5) . . . . no
C20 C21 C22 C23 -0.2(6) . . . . no
C21 C22 C23 C24 1.0(6) . . . . no
C21 C22 C23 C26 179.3(4) . . . . no
C22 C23 C24 C25 -1.1(6) . . . . no
C26 C23 C24 C25 -179.3(4) . . . . no
C23 C24 C25 C20 0.3(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1A O1 0.8600 2.2600 2.637(3) 107.00 . yes
N1 H1A O1 0.8600 2.1200 2.935(3) 158.00 2_555 yes
C1 H1 O3 0.9300 2.5300 3.321(4) 143.00 2_655 yes
C14 H14 O3 0.9300 2.5600 3.451(4) 160.00 2_655 yes
C21 H21 O2 0.9300 2.5200 2.888(4) 104.00 . yes


#===END
