# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1440080'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Piv-Aib-L-Pro-SAnt-NH-IBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H38 N4 O5 S'
_chemical_formula_sum            'C24 H38 N4 O5 S'
_chemical_formula_weight         494.64

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   8.6678(13)
_cell_length_b                   16.756(3)
_cell_length_c                   18.108(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2629.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3165
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13773
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             5915
_reflns_number_gt                4379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_max     0.798
_reflns_Friedel_fraction_full    0.887

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(9)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5915
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54326(13) 0.35036(6) 0.39491(7) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.6068(4) 0.60845(17) 0.36767(19) 0.0207(8) Uani 1 1 d . . . . .
O2 O 0.3237(3) 0.51215(17) 0.29391(18) 0.0195(8) Uani 1 1 d . . . . .
O3 O 0.6607(4) 0.37871(17) 0.19160(19) 0.0218(8) Uani 1 1 d . . . . .
O4 O 0.4673(4) 0.33053(17) 0.32668(18) 0.0223(8) Uani 1 1 d . . . . .
O5 O 0.5382(4) 0.29411(17) 0.45535(19) 0.0214(8) Uani 1 1 d . . . . .
N1 N 0.4602(4) 0.7082(2) 0.3218(2) 0.0166(8) Uani 1 1 d . . . . .
H1N H 0.449(6) 0.760(3) 0.318(3) 0.028(14) Uiso 1 1 d . . . . .
N2 N 0.4794(4) 0.57458(19) 0.2136(2) 0.0155(8) Uani 1 1 d . . . . .
N3 N 0.6846(4) 0.4702(2) 0.2832(2) 0.0157(9) Uani 1 1 d . . . . .
H3N H 0.654(6) 0.521(3) 0.306(3) 0.036(15) Uiso 1 1 d . . . . .
N4 N 0.4690(4) 0.4334(2) 0.4224(2) 0.0187(9) Uani 1 1 d . . . . .
H4N H 0.436(6) 0.463(3) 0.384(3) 0.024(14) Uiso 1 1 d . . . . .
C1 C 0.5881(5) 0.6812(3) 0.3556(3) 0.0181(10) Uani 1 1 d . . . . .
C2 C 0.3284(5) 0.6550(2) 0.3067(3) 0.0171(10) Uani 1 1 d . . . . .
C3 C 0.2485(6) 0.6371(3) 0.3804(3) 0.0246(11) Uani 1 1 d . . . . .
H3A H 0.3217 0.6110 0.4139 0.037 Uiso 1 1 calc R U . . .
H3B H 0.1602 0.6018 0.3719 0.037 Uiso 1 1 calc R U . . .
H3C H 0.2127 0.6871 0.4026 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2160(5) 0.6980(3) 0.2552(3) 0.0218(11) Uani 1 1 d . . . . .
H4A H 0.1796 0.7471 0.2789 0.033 Uiso 1 1 calc R U . . .
H4B H 0.1279 0.6632 0.2447 0.033 Uiso 1 1 calc R U . . .
H4C H 0.2686 0.7114 0.2089 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3795(5) 0.5753(2) 0.2709(3) 0.0176(10) Uani 1 1 d . . . . .
C6 C 0.5137(5) 0.4974(2) 0.1771(3) 0.0182(10) Uani 1 1 d . . . . .
H6 H 0.4149 0.4679 0.1690 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5803(6) 0.5218(3) 0.1023(3) 0.0244(11) Uani 1 1 d . . . . .
H7A H 0.4980 0.5280 0.0648 0.029 Uiso 1 1 calc R U . . .
H7B H 0.6566 0.4823 0.0845 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6576(6) 0.6025(3) 0.1198(3) 0.0257(12) Uani 1 1 d . . . . .
H8A H 0.7587 0.5947 0.1442 0.031 Uiso 1 1 calc R U . . .
H8B H 0.6726 0.6345 0.0744 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5433(6) 0.6419(2) 0.1712(3) 0.0194(10) Uani 1 1 d . . . . .
H9A H 0.5953 0.6806 0.2042 0.023 Uiso 1 1 calc R U . . .
H9B H 0.4614 0.6697 0.1432 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6268(5) 0.4433(3) 0.2187(3) 0.0178(10) Uani 1 1 d . . . . .
C11 C 0.7938(5) 0.4236(2) 0.3260(3) 0.0170(10) Uani 1 1 d . . . . .
C12 C 0.7434(5) 0.3676(2) 0.3768(2) 0.0134(9) Uani 1 1 d . . . . .
C13 C 0.8513(6) 0.3232(2) 0.4176(3) 0.0180(10) Uani 1 1 d . . . . .
H13 H 0.8178 0.2860 0.4538 0.022 Uiso 1 1 calc R U . . .
C14 C 1.0080(5) 0.3344(3) 0.4044(3) 0.0222(11) Uani 1 1 d . . . . .
H14 H 1.0817 0.3033 0.4304 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0574(6) 0.3906(3) 0.3534(3) 0.0238(11) Uani 1 1 d . . . . .
H15 H 1.1645 0.3986 0.3452 0.029 Uiso 1 1 calc R U . . .
C16 C 0.9500(6) 0.4350(3) 0.3148(3) 0.0203(10) Uani 1 1 d . . . . .
H16 H 0.9839 0.4738 0.2801 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5284(6) 0.4732(3) 0.4889(3) 0.0175(10) Uani 1 1 d . . . . .
H17A H 0.5725 0.5255 0.4748 0.021 Uiso 1 1 calc R U . . .
H17B H 0.6125 0.4405 0.5102 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4044(6) 0.4862(3) 0.5475(3) 0.0213(11) Uani 1 1 d . . . . .
H18 H 0.3173 0.5165 0.5247 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3418(6) 0.4061(3) 0.5756(3) 0.0327(13) Uani 1 1 d . . . . .
H19A H 0.4265 0.3747 0.5965 0.049 Uiso 1 1 calc R U . . .
H19B H 0.2952 0.3768 0.5344 0.049 Uiso 1 1 calc R U . . .
H19C H 0.2638 0.4158 0.6137 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4709(7) 0.5360(3) 0.6101(3) 0.0325(13) Uani 1 1 d . . . . .
H20A H 0.5582 0.5077 0.6324 0.049 Uiso 1 1 calc R U . . .
H20B H 0.3912 0.5449 0.6476 0.049 Uiso 1 1 calc R U . . .
H20C H 0.5060 0.5874 0.5907 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7130(5) 0.7422(3) 0.3763(3) 0.0215(11) Uani 1 1 d . . . . .
C22 C 0.7866(7) 0.7736(3) 0.3046(3) 0.0378(14) Uani 1 1 d . . . . .
H22A H 0.7077 0.8000 0.2746 0.057 Uiso 1 1 calc R U . . .
H22B H 0.8308 0.7289 0.2769 0.057 Uiso 1 1 calc R U . . .
H22C H 0.8682 0.8118 0.3168 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6415(6) 0.8121(3) 0.4188(3) 0.0268(12) Uani 1 1 d . . . . .
H23A H 0.5649 0.8388 0.3876 0.040 Uiso 1 1 calc R U . . .
H23B H 0.7225 0.8501 0.4324 0.040 Uiso 1 1 calc R U . . .
H23C H 0.5914 0.7920 0.4636 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8338(7) 0.7018(3) 0.4241(4) 0.0448(17) Uani 1 1 d . . . . .
H24A H 0.9125 0.7408 0.4384 0.067 Uiso 1 1 calc R U . . .
H24B H 0.8823 0.6583 0.3963 0.067 Uiso 1 1 calc R U . . .
H24C H 0.7846 0.6801 0.4685 0.067 Uiso 1 1 calc R U . . .


_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 O4 1.439(3) . ?
S1 O5 1.445(3) . ?
S1 N4 1.612(4) . ?
S1 C12 1.789(5) . ?
O1 C1 1.249(5) . ?
O2 C5 1.235(5) . ?
O3 C10 1.224(5) . ?
N1 C1 1.345(6) . ?
N1 C2 1.474(6) . ?
N1 H1N 0.87(5) . ?
N2 C5 1.351(6) . ?
N2 C9 1.472(5) . ?
N2 C6 1.482(5) . ?
N3 C10 1.348(6) . ?
N3 C11 1.451(6) . ?
N3 H3N 0.98(5) . ?
N4 C17 1.469(6) . ?
N4 H4N 0.90(5) . ?
C1 C21 1.535(6) . ?
C2 C4 1.530(6) . ?
C2 C3 1.533(7) . ?
C2 C5 1.549(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C7 1.528(7) . ?
C6 C10 1.534(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.542(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C16 1.382(6) . ?
C11 C12 1.386(6) . ?
C12 C13 1.405(6) . ?
C13 C14 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.527(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.521(7) . ?
C18 C19 1.533(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.518(7) . ?
C21 C23 1.533(7) . ?
C21 C22 1.539(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O4 S1 O5 119.06(19) . . ?
O4 S1 N4 106.4(2) . . ?
O5 S1 N4 108.5(2) . . ?
O4 S1 C12 108.9(2) . . ?
O5 S1 C12 105.9(2) . . ?
N4 S1 C12 107.75(19) . . ?
C1 N1 C2 121.3(3) . . ?
C1 N1 H1N 117(4) . . ?
C2 N1 H1N 120(4) . . ?
C5 N2 C9 129.4(3) . . ?
C5 N2 C6 118.6(4) . . ?
C9 N2 C6 111.1(4) . . ?
C10 N3 C11 121.7(4) . . ?
C10 N3 H3N 124(3) . . ?
C11 N3 H3N 115(3) . . ?
C17 N4 S1 120.3(3) . . ?
C17 N4 H4N 119(3) . . ?
S1 N4 H4N 112(3) . . ?
O1 C1 N1 121.0(4) . . ?
O1 C1 C21 121.0(4) . . ?
N1 C1 C21 118.0(4) . . ?
N1 C2 C4 108.7(3) . . ?
N1 C2 C3 107.9(4) . . ?
C4 C2 C3 109.6(4) . . ?
N1 C2 C5 112.2(4) . . ?
C4 C2 C5 109.5(4) . . ?
C3 C2 C5 109.0(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 N2 120.2(4) . . ?
O2 C5 C2 119.0(4) . . ?
N2 C5 C2 120.7(4) . . ?
N2 C6 C7 103.8(3) . . ?
N2 C6 C10 115.1(4) . . ?
C7 C6 C10 110.6(4) . . ?
N2 C6 H6 109.0 . . ?
C7 C6 H6 109.0 . . ?
C10 C6 H6 109.0 . . ?
C6 C7 C8 102.5(4) . . ?
C6 C7 H7A 111.3 . . ?
C8 C7 H7A 111.3 . . ?
C6 C7 H7B 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C9 C8 C7 103.0(4) . . ?
C9 C8 H8A 111.2 . . ?
C7 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C7 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
N2 C9 C8 103.5(3) . . ?
N2 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
N2 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.0 . . ?
O3 C10 N3 123.6(4) . . ?
O3 C10 C6 118.7(4) . . ?
N3 C10 C6 117.7(4) . . ?
C16 C11 C12 120.0(4) . . ?
C16 C11 N3 119.1(4) . . ?
C12 C11 N3 120.9(4) . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 S1 122.4(3) . . ?
C13 C12 S1 117.6(3) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
N4 C17 C18 112.8(4) . . ?
N4 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C20 C18 C17 109.3(4) . . ?
C20 C18 C19 111.6(4) . . ?
C17 C18 C19 110.8(4) . . ?
C20 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 109.4(5) . . ?
C24 C21 C1 109.2(4) . . ?
C23 C21 C1 110.3(4) . . ?
C24 C21 C22 110.4(5) . . ?
C23 C21 C22 109.3(4) . . ?
C1 C21 C22 108.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O4 S1 N4 C17 -176.2(3) . . . . ?
O5 S1 N4 C17 54.6(4) . . . . ?
C12 S1 N4 C17 -59.6(4) . . . . ?
C2 N1 C1 O1 8.3(7) . . . . ?
C2 N1 C1 C21 -173.9(4) . . . . ?
C1 N1 C2 C4 -169.0(4) . . . . ?
C1 N1 C2 C3 72.2(5) . . . . ?
C1 N1 C2 C5 -47.8(6) . . . . ?
C9 N2 C5 O2 171.0(4) . . . . ?
C6 N2 C5 O2 3.1(6) . . . . ?
C9 N2 C5 C2 -6.6(7) . . . . ?
C6 N2 C5 C2 -174.6(4) . . . . ?
N1 C2 C5 O2 135.3(4) . . . . ?
C4 C2 C5 O2 -103.9(5) . . . . ?
C3 C2 C5 O2 15.9(6) . . . . ?
N1 C2 C5 N2 -47.0(6) . . . . ?
C4 C2 C5 N2 73.8(5) . . . . ?
C3 C2 C5 N2 -166.4(4) . . . . ?
C5 N2 C6 C7 161.0(4) . . . . ?
C9 N2 C6 C7 -9.1(5) . . . . ?
C5 N2 C6 C10 -78.0(5) . . . . ?
C9 N2 C6 C10 112.0(4) . . . . ?
N2 C6 C7 C8 30.0(4) . . . . ?
C10 C6 C7 C8 -94.0(4) . . . . ?
C6 C7 C8 C9 -40.3(5) . . . . ?
C5 N2 C9 C8 175.1(4) . . . . ?
C6 N2 C9 C8 -16.2(5) . . . . ?
C7 C8 C9 N2 34.5(5) . . . . ?
C11 N3 C10 O3 0.1(7) . . . . ?
C11 N3 C10 C6 -179.2(4) . . . . ?
N2 C6 C10 O3 -179.8(4) . . . . ?
C7 C6 C10 O3 -62.5(5) . . . . ?
N2 C6 C10 N3 -0.4(6) . . . . ?
C7 C6 C10 N3 116.8(5) . . . . ?
C10 N3 C11 C16 92.1(5) . . . . ?
C10 N3 C11 C12 -87.0(6) . . . . ?
C16 C11 C12 C13 0.9(7) . . . . ?
N3 C11 C12 C13 -180.0(4) . . . . ?
C16 C11 C12 S1 179.3(3) . . . . ?
N3 C11 C12 S1 -1.6(6) . . . . ?
O4 S1 C12 C11 56.3(4) . . . . ?
O5 S1 C12 C11 -174.6(4) . . . . ?
N4 S1 C12 C11 -58.7(4) . . . . ?
O4 S1 C12 C13 -125.3(3) . . . . ?
O5 S1 C12 C13 3.8(4) . . . . ?
N4 S1 C12 C13 119.8(4) . . . . ?
C11 C12 C13 C14 -2.2(7) . . . . ?
S1 C12 C13 C14 179.3(4) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
C12 C11 C16 C15 0.4(7) . . . . ?
N3 C11 C16 C15 -178.7(4) . . . . ?
S1 N4 C17 C18 -122.1(4) . . . . ?
N4 C17 C18 C20 -173.4(4) . . . . ?
N4 C17 C18 C19 63.3(5) . . . . ?
O1 C1 C21 C24 -11.1(7) . . . . ?
N1 C1 C21 C24 171.0(5) . . . . ?
O1 C1 C21 C23 -131.4(5) . . . . ?
N1 C1 C21 C23 50.8(6) . . . . ?
O1 C1 C21 C22 109.1(5) . . . . ?
N1 C1 C21 C22 -68.7(5) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.089

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petether-ethylacetate'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1440081'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Piv-Gly-L-Pro-SAnt-NH-IBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 N4 O5 S'
_chemical_formula_sum            'C22 H34 N4 O5 S'
_chemical_formula_weight         466.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.074(3)
_cell_length_b                   9.322(2)
_cell_length_c                   12.530(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.562(14)
_cell_angle_gamma                90
_cell_volume                     1233.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8217
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      23.53

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   'SADABS(BRUKER, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20454
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.929
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4853
_reflns_number_gt                4510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.3030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration SYN
_refine_ls_number_reflns         4853
_refine_ls_number_parameters     295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.05708(7) 0.23063(8) 0.58457(6) 0.03700(19) Uani 1 1 d . . . . .
O1 O 0.7620(2) 0.0867(3) 0.66079(19) 0.0505(6) Uani 1 1 d . . . . .
O2 O 0.9649(2) 0.1678(3) 0.92863(19) 0.0483(6) Uani 1 1 d . . . . .
O3 O 1.3104(3) 0.3408(3) 1.00108(19) 0.0640(7) Uani 1 1 d . . . . .
O4 O 1.1013(2) 0.0920(2) 0.63072(18) 0.0493(6) Uani 1 1 d . . . . .
O5 O 1.0205(2) 0.2476(3) 0.46576(16) 0.0545(6) Uani 1 1 d . . . . .
N1 N 0.7741(2) -0.0241(3) 0.8213(2) 0.0479(7) Uani 1 1 d . . . . .
H1N H 0.7350 -0.0492 0.8701 0.057 Uiso 1 1 calc R U . . .
N2 N 1.1211(2) 0.0210(3) 0.9152(2) 0.0372(6) Uani 1 1 d . . . . .
N3 N 1.2198(2) 0.2499(3) 0.82673(18) 0.0332(5) Uani 1 1 d . . . . .
H3N H 1.1781 0.1747 0.7918 0.040 Uiso 1 1 calc R U . . .
N4 N 0.9482(2) 0.2742(3) 0.6379(2) 0.0391(6) Uani 1 1 d . . . . .
H4N H 0.9343 0.2192 0.6900 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7106(3) 0.0494(3) 0.7305(3) 0.0377(7) Uani 1 1 d . . . . .
C2 C 0.9051(3) -0.0638(4) 0.8419(3) 0.0491(8) Uani 1 1 d . . . . .
H2A H 0.9192 -0.0885 0.7698 0.059 Uiso 1 1 calc R U . . .
H2B H 0.9229 -0.1505 0.8897 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9974(3) 0.0540(3) 0.8984(2) 0.0368(7) Uani 1 1 d . . . . .
C4 C 1.2203(3) 0.1101(4) 0.9900(2) 0.0402(7) Uani 1 1 d . . . . .
H4 H 1.1947 0.1350 1.0578 0.048 Uiso 1 1 calc R U . . .
C5 C 1.3343(3) 0.0094(5) 1.0244(3) 0.0645(11) Uani 1 1 d . . . . .
H5A H 1.4141 0.0629 1.0338 0.077 Uiso 1 1 calc R U . . .
H5B H 1.3391 -0.0402 1.0954 0.077 Uiso 1 1 calc R U . . .
C6 C 1.3110(3) -0.0960(5) 0.9292(4) 0.0639(11) Uani 1 1 d . . . . .
H6A H 1.3570 -0.1868 0.9544 0.077 Uiso 1 1 calc R U . . .
H6B H 1.3383 -0.0558 0.8671 0.077 Uiso 1 1 calc R U . . .
C7 C 1.1685(3) -0.1202(4) 0.8928(3) 0.0521(9) Uani 1 1 d . . . . .
H7A H 1.1361 -0.1453 0.8124 0.063 Uiso 1 1 calc R U . . .
H7B H 1.1449 -0.1966 0.9376 0.063 Uiso 1 1 calc R U . . .
C8 C 1.2523(2) 0.2464(4) 0.9392(2) 0.0371(7) Uani 1 1 d . . . . .
C9 C 1.2442(3) 0.3589(3) 0.7575(2) 0.0347(6) Uani 1 1 d . . . . .
C10 C 1.1777(3) 0.3580(3) 0.6425(2) 0.0340(6) Uani 1 1 d . . . . .
C11 C 1.2039(3) 0.4597(4) 0.5717(3) 0.0467(8) Uani 1 1 d . . . . .
H11 H 1.1599 0.4575 0.4938 0.056 Uiso 1 1 calc R U . . .
C12 C 1.2934(3) 0.5632(4) 0.6143(3) 0.0597(10) Uani 1 1 d . . . . .
H12 H 1.3118 0.6328 0.5660 0.072 Uiso 1 1 calc R U . . .
C13 C 1.3563(4) 0.5658(4) 0.7266(3) 0.0631(10) Uani 1 1 d . . . . .
H13 H 1.4174 0.6386 0.7556 0.076 Uiso 1 1 calc R U . . .
C14 C 1.3327(3) 0.4648(4) 0.7987(3) 0.0511(9) Uani 1 1 d . . . . .
H14 H 1.3774 0.4684 0.8764 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8710(3) 0.4026(4) 0.6026(3) 0.0433(8) Uani 1 1 d . . . . .
H15A H 0.7902 0.3763 0.5461 0.052 Uiso 1 1 calc R U . . .
H15B H 0.9161 0.4708 0.5674 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8434(3) 0.4745(4) 0.7016(3) 0.0468(8) Uani 1 1 d . . . . .
H16 H 0.8050 0.4016 0.7401 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7483(4) 0.5956(5) 0.6609(4) 0.0714(11) Uani 1 1 d . . . . .
H17A H 0.7295 0.6397 0.7251 0.107 Uiso 1 1 calc R U . . .
H17B H 0.6701 0.5571 0.6091 0.107 Uiso 1 1 calc R U . . .
H17C H 0.7840 0.6680 0.6224 0.107 Uiso 1 1 calc R U . . .
C18 C 0.9644(4) 0.5295(5) 0.7849(3) 0.0668(11) Uani 1 1 d . . . . .
H18A H 1.0074 0.5948 0.7469 0.100 Uiso 1 1 calc R U . . .
H18B H 1.0202 0.4484 0.8161 0.100 Uiso 1 1 calc R U . . .
H18C H 0.9438 0.5808 0.8454 0.100 Uiso 1 1 calc R U . . .
C19 C 0.5712(3) 0.0803(4) 0.7149(3) 0.0446(7) Uani 1 1 d . . . . .
C20 C 0.5253(4) 0.2010(6) 0.6299(4) 0.0860(16) Uani 1 1 d . . . . .
H20A H 0.5689 0.2903 0.6603 0.129 Uiso 1 1 calc R U . . .
H20B H 0.4338 0.2137 0.6144 0.129 Uiso 1 1 calc R U . . .
H20C H 0.5438 0.1765 0.5604 0.129 Uiso 1 1 calc R U . . .
C21 C 0.5504(4) 0.1270(6) 0.8246(4) 0.0804(14) Uani 1 1 d . . . . .
H21A H 0.5647 0.0453 0.8761 0.121 Uiso 1 1 calc R U . . .
H21B H 0.4633 0.1617 0.8100 0.121 Uiso 1 1 calc R U . . .
H21C H 0.6098 0.2042 0.8582 0.121 Uiso 1 1 calc R U . . .
C22 C 0.4977(4) -0.0571(6) 0.6746(6) 0.110(2) Uani 1 1 d . . . . .
H22A H 0.5143 -0.0902 0.6061 0.165 Uiso 1 1 calc R U . . .
H22B H 0.4069 -0.0388 0.6591 0.165 Uiso 1 1 calc R U . . .
H22C H 0.5246 -0.1310 0.7326 0.165 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.429(2) . ?
S1 O4 1.440(2) . ?
S1 N4 1.598(3) . ?
S1 C10 1.771(3) . ?
O1 C1 1.228(4) . ?
O2 C3 1.217(4) . ?
O3 C8 1.220(4) . ?
N1 C1 1.333(4) . ?
N1 C2 1.443(4) . ?
N1 H1N 0.8800 . ?
N2 C3 1.356(4) . ?
N2 C4 1.467(4) . ?
N2 C7 1.475(4) . ?
N3 C8 1.345(4) . ?
N3 C9 1.414(4) . ?
N3 H3N 0.8800 . ?
N4 C15 1.460(4) . ?
N4 H4N 0.8800 . ?
C1 C19 1.524(4) . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C8 1.511(4) . ?
C4 C5 1.527(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.506(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C14 1.377(4) . ?
C9 C10 1.406(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.517(5) . ?
C16 C17 1.523(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.523(5) . ?
C19 C22 1.520(5) . ?
C19 C20 1.528(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O5 S1 O4 118.21(14) . . ?
O5 S1 N4 113.25(14) . . ?
O4 S1 N4 105.59(14) . . ?
O5 S1 C10 107.14(15) . . ?
O4 S1 C10 108.32(14) . . ?
N4 S1 C10 103.25(13) . . ?
C1 N1 C2 121.8(3) . . ?
C1 N1 H1N 119.1 . . ?
C2 N1 H1N 119.1 . . ?
C3 N2 C4 119.8(3) . . ?
C3 N2 C7 125.0(3) . . ?
C4 N2 C7 112.7(2) . . ?
C8 N3 C9 128.3(2) . . ?
C8 N3 H3N 115.9 . . ?
C9 N3 H3N 115.9 . . ?
C15 N4 S1 121.9(2) . . ?
C15 N4 H4N 119.0 . . ?
S1 N4 H4N 119.0 . . ?
O1 C1 N1 121.0(3) . . ?
O1 C1 C19 121.6(3) . . ?
N1 C1 C19 117.4(3) . . ?
N1 C2 C3 113.4(3) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O2 C3 N2 122.0(3) . . ?
O2 C3 C2 123.6(3) . . ?
N2 C3 C2 114.4(3) . . ?
N2 C4 C8 115.7(2) . . ?
N2 C4 C5 103.2(3) . . ?
C8 C4 C5 110.9(3) . . ?
N2 C4 H4 108.9 . . ?
C8 C4 H4 108.9 . . ?
C5 C4 H4 108.9 . . ?
C6 C5 C4 104.3(3) . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C7 104.4(3) . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
N2 C7 C6 102.0(3) . . ?
N2 C7 H7A 111.4 . . ?
C6 C7 H7A 111.4 . . ?
N2 C7 H7B 111.4 . . ?
C6 C7 H7B 111.4 . . ?
H7A C7 H7B 109.2 . . ?
O3 C8 N3 124.8(3) . . ?
O3 C8 C4 119.0(3) . . ?
N3 C8 C4 116.0(3) . . ?
C14 C9 C10 118.8(3) . . ?
C14 C9 N3 122.1(3) . . ?
C10 C9 N3 119.1(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 S1 118.3(2) . . ?
C9 C10 S1 121.4(2) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.7(3) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N4 C15 C16 111.0(3) . . ?
N4 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N4 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C18 110.9(3) . . ?
C15 C16 C17 110.1(3) . . ?
C18 C16 C17 111.0(3) . . ?
C15 C16 H16 108.3 . . ?
C18 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C1 111.2(3) . . ?
C21 C19 C22 109.2(4) . . ?
C1 C19 C22 107.6(3) . . ?
C21 C19 C20 108.1(3) . . ?
C1 C19 C20 109.8(3) . . ?
C22 C19 C20 110.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O5 S1 N4 C15 -42.9(3) . . . . ?
O4 S1 N4 C15 -173.8(2) . . . . ?
C10 S1 N4 C15 72.6(2) . . . . ?
C2 N1 C1 O1 -0.3(5) . . . . ?
C2 N1 C1 C19 177.6(3) . . . . ?
C1 N1 C2 C3 84.4(4) . . . . ?
C4 N2 C3 O2 12.0(4) . . . . ?
C7 N2 C3 O2 172.7(3) . . . . ?
C4 N2 C3 C2 -166.6(3) . . . . ?
C7 N2 C3 C2 -5.9(4) . . . . ?
N1 C2 C3 O2 3.5(5) . . . . ?
N1 C2 C3 N2 -177.9(3) . . . . ?
C3 N2 C4 C8 -81.4(3) . . . . ?
C7 N2 C4 C8 115.7(3) . . . . ?
C3 N2 C4 C5 157.4(3) . . . . ?
C7 N2 C4 C5 -5.5(3) . . . . ?
N2 C4 C5 C6 26.0(3) . . . . ?
C8 C4 C5 C6 -98.4(3) . . . . ?
C4 C5 C6 C7 -37.0(4) . . . . ?
C3 N2 C7 C6 -178.6(3) . . . . ?
C4 N2 C7 C6 -16.8(4) . . . . ?
C5 C6 C7 N2 32.6(4) . . . . ?
C9 N3 C8 O3 -0.1(5) . . . . ?
C9 N3 C8 C4 -176.1(2) . . . . ?
N2 C4 C8 O3 162.9(3) . . . . ?
C5 C4 C8 O3 -80.0(4) . . . . ?
N2 C4 C8 N3 -20.8(4) . . . . ?
C5 C4 C8 N3 96.2(3) . . . . ?
C8 N3 C9 C14 15.9(5) . . . . ?
C8 N3 C9 C10 -165.3(3) . . . . ?
C14 C9 C10 C11 1.9(4) . . . . ?
N3 C9 C10 C11 -177.0(3) . . . . ?
C14 C9 C10 S1 -176.9(3) . . . . ?
N3 C9 C10 S1 4.2(4) . . . . ?
O5 S1 C10 C11 8.2(3) . . . . ?
O4 S1 C10 C11 136.8(2) . . . . ?
N4 S1 C10 C11 -111.6(3) . . . . ?
O5 S1 C10 C9 -172.9(2) . . . . ?
O4 S1 C10 C9 -44.4(3) . . . . ?
N4 S1 C10 C9 67.3(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
S1 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C10 C9 C14 C13 -1.3(5) . . . . ?
N3 C9 C14 C13 177.6(3) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
S1 N4 C15 C16 -142.3(2) . . . . ?
N4 C15 C16 C18 64.6(4) . . . . ?
N4 C15 C16 C17 -172.2(3) . . . . ?
O1 C1 C19 C21 -139.1(3) . . . . ?
N1 C1 C19 C21 43.1(4) . . . . ?
O1 C1 C19 C22 101.4(4) . . . . ?
N1 C1 C19 C22 -76.5(4) . . . . ?
O1 C1 C19 C20 -19.5(4) . . . . ?
N1 C1 C19 C20 162.6(3) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.033

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone-petether'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1440082'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Piv-D-Pro-L-Pro-SAnt-NH-IBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H38 N4 O5 S'
_chemical_formula_sum            'C25 H38 N4 O5 S'
_chemical_formula_weight         506.65

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3453(4)
_cell_length_b                   11.3579(4)
_cell_length_c                   11.0517(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.026(2)
_cell_angle_gamma                90
_cell_volume                     1293.59(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5063
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      33.13

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'BRUKER (SADABS, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7915
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.850
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             3883
_reflns_number_gt                3703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.787
_reflns_Friedel_fraction_full    0.787

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.3801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3883
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66930(6) 0.79486(8) 0.76650(6) 0.0357(2) Uani 1 1 d . . . . .
O1 O 0.8130(2) 0.9034(2) 1.09684(18) 0.0466(6) Uani 1 1 d . . . . .
O2 O 0.9637(2) 1.1294(2) 1.00239(18) 0.0414(6) Uani 1 1 d . . . . .
O3 O 0.8658(2) 1.2061(2) 0.6458(2) 0.0529(7) Uani 1 1 d . . . . .
O4 O 0.80672(18) 0.7947(2) 0.75779(18) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.5938(2) 0.6964(2) 0.72310(19) 0.0473(6) Uani 1 1 d . . . . .
N1 N 0.9992(2) 0.9658(3) 1.1888(2) 0.0399(7) Uani 1 1 d . . . . .
N2 N 1.0321(2) 1.0051(2) 0.8624(2) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.7970(2) 1.0372(3) 0.7307(2) 0.0346(6) Uani 1 1 d . . . . .
H1N H 0.8223 0.9830 0.7845 0.042 Uiso 1 1 calc R U . . .
N4 N 0.6483(2) 0.8144(3) 0.9061(2) 0.0402(7) Uani 1 1 d . . . . .
C1 C 0.8719(3) 0.9441(3) 1.1890(3) 0.0369(8) Uani 1 1 d . . . . .
C2 C 1.0613(3) 0.9473(3) 1.0763(3) 0.0380(8) Uani 1 1 d . . . . .
H2 H 1.0484 0.8646 1.0467 0.046 Uiso 1 1 calc R U . . .
C3 C 1.2067(3) 0.9727(4) 1.1119(3) 0.0547(10) Uani 1 1 d . . . . .
H3A H 1.2624 0.9175 1.0706 0.066 Uiso 1 1 calc R U . . .
H3B H 1.2291 1.0543 1.0902 0.066 Uiso 1 1 calc R U . . .
C4 C 1.2229(4) 0.9553(4) 1.2470(3) 0.0656(13) Uani 1 1 d . . . . .
H4A H 1.2983 1.0001 1.2843 0.079 Uiso 1 1 calc R U . . .
H4B H 1.2341 0.8710 1.2680 0.079 Uiso 1 1 calc R U . . .
C5 C 1.0983(4) 1.0024(4) 1.2868(3) 0.0616(12) Uani 1 1 d . . . . .
H5A H 1.0796 0.9680 1.3657 0.074 Uiso 1 1 calc R U . . .
H5B H 1.1015 1.0892 1.2945 0.074 Uiso 1 1 calc R U . . .
C6 C 1.0113(3) 1.0356(3) 0.9787(2) 0.0331(8) Uani 1 1 d . . . . .
C7 C 1.0226(3) 1.0972(3) 0.7685(3) 0.0340(8) Uani 1 1 d . . . . .
H7 H 1.0608 1.1721 0.8033 0.041 Uiso 1 1 calc R U . . .
C8 C 1.1089(3) 1.0484(3) 0.6738(3) 0.0409(9) Uani 1 1 d . . . . .
H8B H 1.0769 1.0738 0.5908 0.049 Uiso 1 1 calc R U . . .
H8A H 1.1999 1.0748 0.6910 0.049 Uiso 1 1 calc R U . . .
C9 C 1.0981(3) 0.9161(4) 0.6873(3) 0.0437(9) Uani 1 1 d . . . . .
H9A H 1.1722 0.8755 0.6544 0.052 Uiso 1 1 calc R U . . .
H9B H 1.0162 0.8863 0.6451 0.052 Uiso 1 1 calc R U . . .
C10 C 1.1001(3) 0.8983(3) 0.8243(3) 0.0386(8) Uani 1 1 d . . . . .
H10B H 1.0532 0.8258 0.8440 0.046 Uiso 1 1 calc R U . . .
H10A H 1.1901 0.8946 0.8629 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8864(3) 1.1205(3) 0.7107(3) 0.0353(8) Uani 1 1 d . . . . .
C12 C 0.6690(3) 1.0256(3) 0.6768(2) 0.0354(8) Uani 1 1 d . . . . .
C13 C 0.6026(3) 0.9189(3) 0.6846(2) 0.0337(8) Uani 1 1 d . . . . .
C14 C 0.4781(3) 0.9052(4) 0.6270(3) 0.0434(9) Uani 1 1 d . . . . .
H14 H 0.4342 0.8321 0.6316 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4185(3) 0.9981(4) 0.5631(3) 0.0521(11) Uani 1 1 d . . . . .
H15 H 0.3341 0.9886 0.5228 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4817(3) 1.1038(4) 0.5582(3) 0.0527(11) Uani 1 1 d . . . . .
H16 H 0.4397 1.1679 0.5157 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6059(3) 1.1191(4) 0.6142(3) 0.0437(9) Uani 1 1 d . . . . .
H17 H 0.6481 1.1931 0.6099 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5224(3) 0.7970(4) 0.9534(2) 0.0376(7) Uani 1 1 d . . . . .
H18B H 0.4532 0.8160 0.8887 0.045 Uiso 1 1 calc R U . . .
H18A H 0.5143 0.8526 1.0213 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5014(3) 0.6726(3) 0.9981(3) 0.0382(8) Uani 1 1 d . . . . .
H19 H 0.5146 0.6169 0.9301 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3627(3) 0.6588(4) 1.0317(3) 0.0572(11) Uani 1 1 d . . . . .
H20C H 0.3477 0.7127 1.0982 0.086 Uiso 1 1 calc R U . . .
H20B H 0.3488 0.5776 1.0575 0.086 Uiso 1 1 calc R U . . .
H20A H 0.3022 0.6772 0.9609 0.086 Uiso 1 1 calc R U . . .
C21 C 0.5983(3) 0.6407(4) 1.1058(3) 0.0521(10) Uani 1 1 d . . . . .
H21A H 0.6867 0.6564 1.0847 0.078 Uiso 1 1 calc R U . . .
H21B H 0.5896 0.5570 1.1251 0.078 Uiso 1 1 calc R U . . .
H21C H 0.5805 0.6882 1.1764 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7993(3) 0.9708(3) 1.3019(3) 0.0431(9) Uani 1 1 d . . . . .
C23 C 0.8270(5) 1.0954(4) 1.3476(4) 0.0842(16) Uani 1 1 d . . . . .
H23C H 0.8169 1.1504 1.2792 0.126 Uiso 1 1 calc R U . . .
H23B H 0.9160 1.0997 1.3859 0.126 Uiso 1 1 calc R U . . .
H23A H 0.7660 1.1161 1.4072 0.126 Uiso 1 1 calc R U . . .
C24 C 0.8354(4) 0.8798(4) 1.4018(3) 0.0650(13) Uani 1 1 d . . . . .
H24C H 0.9299 0.8775 1.4191 0.097 Uiso 1 1 calc R U . . .
H24A H 0.8041 0.8019 1.3745 0.097 Uiso 1 1 calc R U . . .
H24B H 0.7951 0.9017 1.4756 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6551(4) 0.9586(5) 1.2672(3) 0.0682(13) Uani 1 1 d . . . . .
H25A H 0.6074 0.9755 1.3380 0.102 Uiso 1 1 calc R U . . .
H25B H 0.6359 0.8782 1.2391 0.102 Uiso 1 1 calc R U . . .
H25C H 0.6286 1.0144 1.2020 0.102 Uiso 1 1 calc R U . . .
H2N H 0.705(3) 0.849(3) 0.945(3) 0.032(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.423(2) . ?
S1 O4 1.433(2) . ?
S1 N4 1.592(2) . ?
S1 C13 1.781(3) . ?
O1 C1 1.231(4) . ?
O2 C6 1.212(4) . ?
O3 C11 1.215(4) . ?
N1 C1 1.340(4) . ?
N1 C2 1.463(4) . ?
N1 C5 1.483(4) . ?
N2 C6 1.366(4) . ?
N2 C7 1.470(4) . ?
N2 C10 1.483(4) . ?
N3 C11 1.354(4) . ?
N3 C12 1.410(3) . ?
N3 H1N 0.8800 . ?
N4 C18 1.459(4) . ?
N4 H2N 0.80(3) . ?
C1 C22 1.542(4) . ?
C2 C6 1.530(5) . ?
C2 C3 1.548(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.501(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.497(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C11 1.519(4) . ?
C7 C8 1.538(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.516(5) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C10 1.526(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C12 C13 1.399(5) . ?
C12 C17 1.398(5) . ?
C13 C14 1.394(4) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.519(5) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.522(4) . ?
C19 C21 1.530(4) . ?
C19 H19 1.0000 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.514(5) . ?
C22 C23 1.521(6) . ?
C22 C24 1.535(5) . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O5 S1 O4 119.64(16) . . ?
O5 S1 N4 108.61(15) . . ?
O4 S1 N4 106.59(13) . . ?
O5 S1 C13 105.86(14) . . ?
O4 S1 C13 108.05(14) . . ?
N4 S1 C13 107.58(16) . . ?
C1 N1 C2 118.7(2) . . ?
C1 N1 C5 131.8(3) . . ?
C2 N1 C5 109.5(3) . . ?
C6 N2 C7 118.5(3) . . ?
C6 N2 C10 126.4(3) . . ?
C7 N2 C10 112.7(2) . . ?
C11 N3 C12 128.8(3) . . ?
C11 N3 H1N 115.6 . . ?
C12 N3 H1N 115.6 . . ?
C18 N4 S1 122.0(2) . . ?
C18 N4 H2N 121(2) . . ?
S1 N4 H2N 116(2) . . ?
O1 C1 N1 118.9(3) . . ?
O1 C1 C22 120.2(3) . . ?
N1 C1 C22 121.0(3) . . ?
N1 C2 C6 111.0(3) . . ?
N1 C2 C3 104.3(2) . . ?
C6 C2 C3 108.5(3) . . ?
N1 C2 H2 111.0 . . ?
C6 C2 H2 111.0 . . ?
C3 C2 H2 111.0 . . ?
C4 C3 C2 104.4(3) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 C5 102.8(3) . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C5 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
N1 C5 C4 104.1(3) . . ?
N1 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
N1 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 109.0 . . ?
O2 C6 N2 121.8(3) . . ?
O2 C6 C2 122.9(2) . . ?
N2 C6 C2 115.2(3) . . ?
N2 C7 C11 115.0(2) . . ?
N2 C7 C8 102.5(3) . . ?
C11 C7 C8 110.4(2) . . ?
N2 C7 H7 109.5 . . ?
C11 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
C9 C8 C7 103.8(3) . . ?
C9 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
H8B C8 H8A 109.0 . . ?
C8 C9 C10 103.5(3) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.0 . . ?
N2 C10 C9 102.0(3) . . ?
N2 C10 H10B 111.4 . . ?
C9 C10 H10B 111.4 . . ?
N2 C10 H10A 111.4 . . ?
C9 C10 H10A 111.4 . . ?
H10B C10 H10A 109.2 . . ?
O3 C11 N3 124.6(3) . . ?
O3 C11 C7 119.7(3) . . ?
N3 C11 C7 115.5(3) . . ?
C13 C12 C17 118.6(3) . . ?
C13 C12 N3 120.2(3) . . ?
C17 C12 N3 121.2(3) . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 S1 123.1(2) . . ?
C14 C13 S1 116.5(3) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
N4 C18 C19 113.6(3) . . ?
N4 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N4 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
H18B C18 H18A 107.7 . . ?
C18 C19 C20 109.9(3) . . ?
C18 C19 C21 111.8(3) . . ?
C20 C19 C21 110.7(3) . . ?
C18 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C19 C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C23 108.8(4) . . ?
C25 C22 C1 108.4(3) . . ?
C23 C22 C1 111.1(3) . . ?
C25 C22 C24 107.1(3) . . ?
C23 C22 C24 111.1(3) . . ?
C1 C22 C24 110.2(3) . . ?
C22 C23 H23C 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
H24A C24 H24B 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 . . ?

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
O5 S1 N4 C18 -37.7(3) . . . . ?
O4 S1 N4 C18 -167.8(3) . . . . ?
C13 S1 N4 C18 76.5(3) . . . . ?
C2 N1 C1 O1 3.8(5) . . . . ?
C5 N1 C1 O1 -172.9(4) . . . . ?
C2 N1 C1 C22 -175.4(3) . . . . ?
C5 N1 C1 C22 7.9(6) . . . . ?
C1 N1 C2 C6 66.9(4) . . . . ?
C5 N1 C2 C6 -115.7(3) . . . . ?
C1 N1 C2 C3 -176.4(3) . . . . ?
C5 N1 C2 C3 1.0(4) . . . . ?
N1 C2 C3 C4 22.3(4) . . . . ?
C6 C2 C3 C4 140.7(3) . . . . ?
C2 C3 C4 C5 -36.7(4) . . . . ?
C1 N1 C5 C4 153.0(4) . . . . ?
C2 N1 C5 C4 -23.9(4) . . . . ?
C3 C4 C5 N1 37.2(4) . . . . ?
C7 N2 C6 O2 13.2(4) . . . . ?
C10 N2 C6 O2 174.0(3) . . . . ?
C7 N2 C6 C2 -162.5(2) . . . . ?
C10 N2 C6 C2 -1.7(4) . . . . ?
N1 C2 C6 O2 23.1(4) . . . . ?
C3 C2 C6 O2 -90.9(4) . . . . ?
N1 C2 C6 N2 -161.2(2) . . . . ?
C3 C2 C6 N2 84.7(3) . . . . ?
C6 N2 C7 C11 -85.2(3) . . . . ?
C10 N2 C7 C11 111.4(3) . . . . ?
C6 N2 C7 C8 154.9(2) . . . . ?
C10 N2 C7 C8 -8.4(3) . . . . ?
N2 C7 C8 C9 29.4(3) . . . . ?
C11 C7 C8 C9 -93.6(3) . . . . ?
C7 C8 C9 C10 -39.8(3) . . . . ?
C6 N2 C10 C9 -177.4(3) . . . . ?
C7 N2 C10 C9 -15.7(3) . . . . ?
C8 C9 C10 N2 33.6(3) . . . . ?
C12 N3 C11 O3 5.2(5) . . . . ?
C12 N3 C11 C7 -170.6(3) . . . . ?
N2 C7 C11 O3 169.1(3) . . . . ?
C8 C7 C11 O3 -75.5(4) . . . . ?
N2 C7 C11 N3 -14.9(4) . . . . ?
C8 C7 C11 N3 100.5(3) . . . . ?
C11 N3 C12 C13 163.4(3) . . . . ?
C11 N3 C12 C17 -16.2(4) . . . . ?
C17 C12 C13 C14 2.5(4) . . . . ?
N3 C12 C13 C14 -177.1(3) . . . . ?
C17 C12 C13 S1 -177.5(2) . . . . ?
N3 C12 C13 S1 2.9(4) . . . . ?
O5 S1 C13 C12 -162.4(2) . . . . ?
O4 S1 C13 C12 -33.1(3) . . . . ?
N4 S1 C13 C12 81.6(3) . . . . ?
O5 S1 C13 C14 17.6(3) . . . . ?
O4 S1 C13 C14 146.9(2) . . . . ?
N4 S1 C13 C14 -98.4(2) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
S1 C13 C14 C15 179.0(2) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C12 0.2(5) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
N3 C12 C17 C16 177.6(3) . . . . ?
S1 N4 C18 C19 90.6(3) . . . . ?
N4 C18 C19 C20 -173.4(3) . . . . ?
N4 C18 C19 C21 63.4(3) . . . . ?
O1 C1 C22 C25 -9.6(5) . . . . ?
N1 C1 C22 C25 169.7(3) . . . . ?
O1 C1 C22 C23 -129.1(4) . . . . ?
N1 C1 C22 C23 50.1(4) . . . . ?
O1 C1 C22 C24 107.3(4) . . . . ?
N1 C1 C22 C24 -73.5(4) . . . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.030

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate-Petether'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1440083'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Piv-L-tert-Leu-L-Pro-SAnt-NH-IBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H42 N4 O5 S'
_chemical_formula_sum            'C26 H42 N4 O5 S'
_chemical_formula_weight         522.69

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   11.0729(4)
_cell_length_b                   11.2306(4)
_cell_length_c                   23.8209(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2962.26(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.84

_exptl_crystal_description       'Thick Plate'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.249
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   'sadabs(bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27955
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6478
_reflns_number_gt                5621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+0.7101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(17)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6478
_refine_ls_number_parameters     365
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.085
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61327(8) 0.11279(7) 0.83096(4) 0.0443(2) Uani 1 1 d . . . . .
O1 O 0.2785(2) 0.7964(2) 0.82688(11) 0.0537(6) Uani 1 1 d . . . . .
O2 O 0.52712(19) 0.46749(17) 0.84593(9) 0.0418(5) Uani 1 1 d . . . . .
O3 O 0.8271(2) 0.4818(2) 0.84979(10) 0.0505(6) Uani 1 1 d . . . . .
O4 O 0.5970(2) 0.1446(2) 0.77331(11) 0.0545(6) Uani 1 1 d . . . . .
O5 O 0.5780(2) -0.0030(2) 0.84996(13) 0.0641(7) Uani 1 1 d . . . . .
N1 N 0.3542(2) 0.6338(2) 0.86897(11) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.6345(2) 0.6049(2) 0.79910(10) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.7731(2) 0.3195(2) 0.79900(12) 0.0381(6) Uani 1 1 d . . . . .
N4 N 0.5413(3) 0.2093(3) 0.86769(13) 0.0468(7) Uani 1 1 d . . . . .
C1 C 0.2632(3) 0.6975(3) 0.84719(13) 0.0385(7) Uani 1 1 d . . . . .
C2 C 0.4801(3) 0.6709(3) 0.86721(12) 0.0357(7) Uani 1 1 d . . . . .
H2 H 0.4856 0.7462 0.8450 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5297(3) 0.6954(3) 0.92712(14) 0.0502(9) Uani 1 1 d . . . . .
C4 C 0.6639(3) 0.7285(4) 0.92362(16) 0.0617(10) Uani 1 1 d . . . . .
H4B H 0.6739 0.7978 0.8991 0.093 Uiso 1 1 calc R U . . .
H4A H 0.7096 0.6612 0.9083 0.093 Uiso 1 1 calc R U . . .
H4C H 0.6941 0.7475 0.9612 0.093 Uiso 1 1 calc R U . . .
C5 C 0.5190(5) 0.5853(4) 0.96516(17) 0.0787(15) Uani 1 1 d . . . . .
H5A H 0.5605 0.5178 0.9476 0.118 Uiso 1 1 calc R U . . .
H5B H 0.4336 0.5655 0.9705 0.118 Uiso 1 1 calc R U . . .
H5C H 0.5561 0.6023 1.0016 0.118 Uiso 1 1 calc R U . . .
C6 C 0.4578(4) 0.7999(4) 0.95177(17) 0.0702(12) Uani 1 1 d . . . . .
H6B H 0.4893 0.8194 0.9891 0.105 Uiso 1 1 calc R U . . .
H6A H 0.3725 0.7776 0.9548 0.105 Uiso 1 1 calc R U . . .
H6C H 0.4656 0.8693 0.9271 0.105 Uiso 1 1 calc R U . . .
C7 C 0.5493(3) 0.5740(2) 0.83603(12) 0.0335(6) Uani 1 1 d . . . . .
C8 C 0.6997(3) 0.5113(3) 0.76906(13) 0.0395(7) Uani 1 1 d . . . . .
H8 H 0.6422 0.4593 0.7478 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7832(4) 0.5791(3) 0.72842(17) 0.0574(10) Uani 1 1 d . . . . .
H9A H 0.8668 0.5815 0.7430 0.069 Uiso 1 1 calc R U . . .
H9B H 0.7837 0.5407 0.6910 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7328(4) 0.6978(4) 0.7251(2) 0.0775(14) Uani 1 1 d . . . . .
H10B H 0.6777 0.7033 0.6925 0.093 Uiso 1 1 calc R U . . .
H10A H 0.7985 0.7566 0.7199 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6652(3) 0.7249(3) 0.77779(14) 0.0453(8) Uani 1 1 d . . . . .
H11A H 0.7163 0.7689 0.8049 0.054 Uiso 1 1 calc R U . . .
H11B H 0.5915 0.7720 0.7699 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7732(3) 0.4378(3) 0.81079(13) 0.0348(6) Uani 1 1 d . . . . .
C13 C 0.8314(3) 0.2316(2) 0.83154(12) 0.0355(6) Uani 1 1 d . . . . .
C14 C 0.7688(3) 0.1290(3) 0.84767(13) 0.0405(7) Uani 1 1 d . . . . .
C15 C 0.8281(4) 0.0397(3) 0.87755(16) 0.0539(9) Uani 1 1 d . . . . .
H15 H 0.7861 -0.0308 0.8877 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9473(4) 0.0536(4) 0.89229(17) 0.0602(10) Uani 1 1 d . . . . .
H16 H 0.9875 -0.0069 0.9129 0.072 Uiso 1 1 calc R U . . .
C17 C 1.0081(3) 0.1552(3) 0.87718(15) 0.0527(9) Uani 1 1 d . . . . .
H17 H 1.0904 0.1645 0.8876 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9512(3) 0.2439(3) 0.84698(14) 0.0438(7) Uani 1 1 d . . . . .
H18 H 0.9944 0.3137 0.8368 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5274(4) 0.1940(4) 0.92884(15) 0.0575(9) Uani 1 1 d . . . . .
H19B H 0.5585 0.2658 0.9482 0.069 Uiso 1 1 calc R U . . .
H19A H 0.5762 0.1250 0.9413 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3961(4) 0.1743(4) 0.94539(16) 0.0633(10) Uani 1 1 d . . . . .
H20 H 0.3621 0.1100 0.9210 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3887(7) 0.1334(6) 1.0065(2) 0.115(2) Uani 1 1 d . . . . .
H21C H 0.4213 0.1956 1.0310 0.173 Uiso 1 1 calc R U . . .
H21A H 0.4358 0.0602 1.0112 0.173 Uiso 1 1 calc R U . . .
H21B H 0.3042 0.1181 1.0164 0.173 Uiso 1 1 calc R U . . .
C22 C 0.3223(4) 0.2858(4) 0.9365(2) 0.0778(13) Uani 1 1 d . . . . .
H22A H 0.3518 0.3488 0.9615 0.117 Uiso 1 1 calc R U . . .
H22B H 0.2373 0.2692 0.9449 0.117 Uiso 1 1 calc R U . . .
H22C H 0.3299 0.3118 0.8974 0.117 Uiso 1 1 calc R U . . .
C23 C 0.1384(3) 0.6385(3) 0.84952(14) 0.0446(8) Uani 1 1 d D U . . .
C24 C 0.113(2) 0.5973(15) 0.9066(6) 0.094(6) Uani 0.52 1 d D U P A 1
H24A H 0.0323 0.5612 0.9078 0.142 Uiso 0.52 1 calc R U P A 1
H24B H 0.1158 0.6650 0.9325 0.142 Uiso 0.52 1 calc R U P A 1
H24C H 0.1733 0.5381 0.9178 0.142 Uiso 0.52 1 calc R U P A 1
C25 C 0.0399(14) 0.7327(13) 0.8577(7) 0.082(5) Uani 0.52 1 d D U P A 1
H25A H -0.0396 0.6946 0.8565 0.124 Uiso 0.52 1 calc R U P A 1
H25B H 0.0455 0.7922 0.8277 0.124 Uiso 0.52 1 calc R U P A 1
H25C H 0.0509 0.7718 0.8942 0.124 Uiso 0.52 1 calc R U P A 1
C24' C 0.1230(18) 0.5449(12) 0.8993(6) 0.059(3) Uani 0.48 1 d D U P A 2
H24D H 0.1481 0.5816 0.9347 0.089 Uiso 0.48 1 calc R U P A 2
H24E H 0.1733 0.4749 0.8918 0.089 Uiso 0.48 1 calc R U P A 2
H24F H 0.0382 0.5207 0.9019 0.089 Uiso 0.48 1 calc R U P A 2
C25' C 0.0468(14) 0.7343(15) 0.8276(6) 0.077(5) Uani 0.48 1 d D U P A 2
H25D H -0.0345 0.6999 0.8265 0.116 Uiso 0.48 1 calc R U P A 2
H25E H 0.0703 0.7595 0.7897 0.116 Uiso 0.48 1 calc R U P A 2
H25F H 0.0474 0.8032 0.8528 0.116 Uiso 0.48 1 calc R U P A 2
C26 C 0.1287(4) 0.5523(4) 0.80110(18) 0.0721(13) Uani 1 1 d . . . . .
H26C H 0.1933 0.4930 0.8038 0.108 Uiso 1 1 calc R U . . .
H26A H 0.1364 0.5959 0.7656 0.108 Uiso 1 1 calc R U . . .
H26B H 0.0501 0.5123 0.8024 0.108 Uiso 1 1 calc R U . . .
H1N H 0.345(4) 0.558(3) 0.8775(15) 0.054(11) Uiso 1 1 d . . . . .
H2N H 0.730(3) 0.297(3) 0.7725(14) 0.029(8) Uiso 1 1 d . . . . .
H3N H 0.547(3) 0.273(3) 0.8563(14) 0.036(9) Uiso 1 1 d . . . . .


_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 O4 1.430(3) . ?
S1 O5 1.432(3) . ?
S1 N4 1.605(3) . ?
S1 C14 1.777(3) . ?
O1 C1 1.224(4) . ?
O2 C7 1.243(3) . ?
O3 C12 1.210(4) . ?
N1 C1 1.340(4) . ?
N1 C2 1.456(4) . ?
N1 H1N 0.88(4) . ?
N2 C7 1.336(4) . ?
N2 C8 1.462(4) . ?
N2 C11 1.480(3) . ?
N3 C12 1.358(4) . ?
N3 C13 1.412(4) . ?
N3 H2N 0.83(3) . ?
N4 C19 1.475(5) . ?
N4 H3N 0.77(4) . ?
C1 C23 1.534(4) . ?
C2 C7 1.524(4) . ?
C2 C3 1.554(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.534(5) . ?
C3 C6 1.534(6) . ?
C3 C5 1.538(5) . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C12 1.527(4) . ?
C8 C9 1.540(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.448(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.493(6) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C18 1.383(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.394(5) . ?
C15 C16 1.375(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.523(6) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C22 1.510(6) . ?
C20 C21 1.528(6) . ?
C20 H20 1.0000 . ?
C21 H21C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.465(16) . ?
C23 C26 1.509(5) . ?
C23 C25 1.532(12) . ?
C23 C25' 1.568(16) . ?
C23 C24' 1.593(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 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
O4 S1 O5 119.73(16) . . ?
O4 S1 N4 107.01(16) . . ?
O5 S1 N4 107.79(17) . . ?
O4 S1 C14 108.13(15) . . ?
O5 S1 C14 106.68(16) . . ?
N4 S1 C14 106.86(15) . . ?
C1 N1 C2 123.8(3) . . ?
C1 N1 H1N 121(3) . . ?
C2 N1 H1N 113(3) . . ?
C7 N2 C8 119.0(2) . . ?
C7 N2 C11 128.7(3) . . ?
C8 N2 C11 111.9(2) . . ?
C12 N3 C13 124.8(3) . . ?
C12 N3 H2N 117(2) . . ?
C13 N3 H2N 118(2) . . ?
C19 N4 S1 120.8(3) . . ?
C19 N4 H3N 118(3) . . ?
S1 N4 H3N 113(3) . . ?
O1 C1 N1 122.2(3) . . ?
O1 C1 C23 122.1(3) . . ?
N1 C1 C23 115.7(3) . . ?
N1 C2 C7 106.9(2) . . ?
N1 C2 C3 111.3(3) . . ?
C7 C2 C3 113.4(3) . . ?
N1 C2 H2 108.4 . . ?
C7 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C4 C3 C6 109.8(3) . . ?
C4 C3 C5 107.5(3) . . ?
C6 C3 C5 110.5(3) . . ?
C4 C3 C2 109.6(3) . . ?
C6 C3 C2 107.7(3) . . ?
C5 C3 C2 111.8(3) . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6A 109.5 . . ?
H6B C6 H6A 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
O2 C7 N2 121.0(3) . . ?
O2 C7 C2 119.7(3) . . ?
N2 C7 C2 119.4(2) . . ?
N2 C8 C12 109.5(2) . . ?
N2 C8 C9 104.4(2) . . ?
C12 C8 C9 110.9(3) . . ?
N2 C8 H8 110.7 . . ?
C12 C8 H8 110.7 . . ?
C9 C8 H8 110.7 . . ?
C10 C9 C8 105.0(3) . . ?
C10 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?
C9 C10 C11 109.6(3) . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
H10B C10 H10A 108.2 . . ?
N2 C11 C10 102.6(3) . . ?
N2 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
N2 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.2 . . ?
O3 C12 N3 124.0(3) . . ?
O3 C12 C8 122.9(3) . . ?
N3 C12 C8 113.2(3) . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 N3 120.9(3) . . ?
C14 C13 N3 120.0(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 S1 119.8(3) . . ?
C13 C14 S1 120.2(2) . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N4 C19 C20 111.8(3) . . ?
N4 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N4 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
H19B C19 H19A 107.9 . . ?
C22 C20 C19 111.1(3) . . ?
C22 C20 C21 110.7(4) . . ?
C19 C20 C21 110.0(4) . . ?
C22 C20 H20 108.3 . . ?
C19 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 119.6(7) . . ?
C24 C23 C25 87.8(10) . . ?
C26 C23 C25 119.3(7) . . ?
C24 C23 C1 110.1(8) . . ?
C26 C23 C1 108.3(3) . . ?
C25 C23 C1 110.3(7) . . ?
C26 C23 C25' 98.0(6) . . ?
C1 C23 C25' 105.9(7) . . ?
C26 C23 C24' 98.0(6) . . ?
C1 C23 C24' 114.1(7) . . ?
C25' C23 C24' 129.1(9) . . ?
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 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
H26A C26 H26B 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
O4 S1 N4 C19 172.6(3) . . . . ?
O5 S1 N4 C19 42.6(3) . . . . ?
C14 S1 N4 C19 -71.8(3) . . . . ?
C2 N1 C1 O1 -4.6(5) . . . . ?
C2 N1 C1 C23 175.6(3) . . . . ?
C1 N1 C2 C7 -120.9(3) . . . . ?
C1 N1 C2 C3 114.8(3) . . . . ?
N1 C2 C3 C4 177.4(3) . . . . ?
C7 C2 C3 C4 56.8(4) . . . . ?
N1 C2 C3 C6 -63.3(3) . . . . ?
C7 C2 C3 C6 176.2(3) . . . . ?
N1 C2 C3 C5 58.2(4) . . . . ?
C7 C2 C3 C5 -62.3(4) . . . . ?
C8 N2 C7 O2 1.6(4) . . . . ?
C11 N2 C7 O2 173.3(3) . . . . ?
C8 N2 C7 C2 -179.5(2) . . . . ?
C11 N2 C7 C2 -7.8(4) . . . . ?
N1 C2 C7 O2 -42.4(4) . . . . ?
C3 C2 C7 O2 80.6(3) . . . . ?
N1 C2 C7 N2 138.7(3) . . . . ?
C3 C2 C7 N2 -98.3(3) . . . . ?
C7 N2 C8 C12 -64.6(3) . . . . ?
C11 N2 C8 C12 122.4(3) . . . . ?
C7 N2 C8 C9 176.7(3) . . . . ?
C11 N2 C8 C9 3.7(3) . . . . ?
N2 C8 C9 C10 -18.0(4) . . . . ?
C12 C8 C9 C10 -135.8(4) . . . . ?
C8 C9 C10 C11 26.4(5) . . . . ?
C7 N2 C11 C10 -160.6(3) . . . . ?
C8 N2 C11 C10 11.6(4) . . . . ?
C9 C10 C11 N2 -23.7(5) . . . . ?
C13 N3 C12 O3 2.6(5) . . . . ?
C13 N3 C12 C8 -178.4(3) . . . . ?
N2 C8 C12 O3 -40.0(4) . . . . ?
C9 C8 C12 O3 74.6(4) . . . . ?
N2 C8 C12 N3 140.9(3) . . . . ?
C9 C8 C12 N3 -104.4(3) . . . . ?
C12 N3 C13 C18 -50.5(4) . . . . ?
C12 N3 C13 C14 130.7(3) . . . . ?
C18 C13 C14 C15 -1.7(5) . . . . ?
N3 C13 C14 C15 177.0(3) . . . . ?
C18 C13 C14 S1 177.5(2) . . . . ?
N3 C13 C14 S1 -3.7(4) . . . . ?
O4 S1 C14 C15 -134.1(3) . . . . ?
O5 S1 C14 C15 -4.1(3) . . . . ?
N4 S1 C14 C15 111.0(3) . . . . ?
O4 S1 C14 C13 46.6(3) . . . . ?
O5 S1 C14 C13 176.6(3) . . . . ?
N4 S1 C14 C13 -68.3(3) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
S1 C14 C15 C16 -177.7(3) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
N3 C13 C18 C17 -177.8(3) . . . . ?
S1 N4 C19 C20 -114.2(3) . . . . ?
N4 C19 C20 C22 -68.9(4) . . . . ?
N4 C19 C20 C21 168.2(4) . . . . ?
O1 C1 C23 C24 -128.7(8) . . . . ?
N1 C1 C23 C24 51.1(9) . . . . ?
O1 C1 C23 C26 98.8(4) . . . . ?
N1 C1 C23 C26 -81.4(4) . . . . ?
O1 C1 C23 C25 -33.4(7) . . . . ?
N1 C1 C23 C25 146.4(7) . . . . ?
O1 C1 C23 C25' -5.4(6) . . . . ?
N1 C1 C23 C25' 174.4(6) . . . . ?
O1 C1 C23 C24' -153.3(7) . . . . ?
N1 C1 C23 C24' 26.5(7) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.038

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Erthylacetate-petether'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1440084'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Boc-L-tert-Leu-L-Pro-SAnt-NH-IBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H42 N4 O6 S'
_chemical_formula_sum            'C26 H42 N4 O6 S'
_chemical_formula_weight         538.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9914(2)
_cell_length_b                   21.9595(4)
_cell_length_c                   14.1883(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.9280(10)
_cell_angle_gamma                90
_cell_volume                     2926.60(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.31

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.409
_exptl_crystal_size_min          0.171
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   'SADABS(BRUKER, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20842
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.844
_reflns_number_total             10509
_reflns_number_gt                9190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_max     0.637
_reflns_Friedel_fraction_full    0.679

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+1.1842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3012 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         10509
_refine_ls_number_parameters     699
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.06378(9) -0.16903(4) 1.10152(7) 0.0392(2) Uani 1 1 d . . . . .
S1' S 0.65919(10) 0.16405(4) 0.21255(7) 0.0387(2) Uani 1 1 d . . . . .
O1 O 0.9790(3) 0.06559(10) 0.65135(17) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.9788(3) 0.15660(11) 0.72603(18) 0.0431(6) Uani 1 1 d . . . . .
O3 O 0.9540(2) 0.00573(10) 0.94703(16) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.8602(2) 0.00377(10) 1.14354(17) 0.0320(5) Uani 1 1 d . . . . .
O5 O 1.2030(3) -0.14668(13) 1.1140(2) 0.0550(8) Uani 1 1 d . . . . .
O6 O 1.0311(3) -0.23192(12) 1.0791(2) 0.0635(9) Uani 1 1 d . . . . .
O1' O 0.9650(2) -0.08024(12) 0.68876(18) 0.0443(7) Uani 1 1 d . . . . .
O2' O 0.8348(3) -0.15752(12) 0.5951(2) 0.0500(7) Uani 1 1 d . . . . .
O3' O 0.6828(2) 0.00243(11) 0.38293(16) 0.0341(6) Uani 1 1 d . . . . .
O4' O 0.3876(2) -0.00543(12) 0.18836(18) 0.0411(6) Uani 1 1 d . . . . .
O5' O 0.7816(3) 0.13212(13) 0.2084(2) 0.0541(7) Uani 1 1 d . . . . .
O6' O 0.6591(3) 0.22888(12) 0.2168(2) 0.0563(8) Uani 1 1 d . . . . .
N1 N 0.8996(3) 0.07096(12) 0.7790(2) 0.0319(7) Uani 1 1 d . . . . .
H1N H 0.8827 0.0318 0.7681 0.038 Uiso 1 1 calc R U . . .
N2 N 0.9911(3) 0.08883(11) 1.04460(19) 0.0257(6) Uani 1 1 d . . . . .
N3 N 1.0708(3) -0.04647(12) 1.1998(2) 0.0249(6) Uani 1 1 d . . . . .
N4 N 0.9542(3) -0.12863(14) 1.0145(2) 0.0345(7) Uani 1 1 d . . . . .
H3N H 0.9866 -0.1042 0.9780 0.041 Uiso 1 1 calc R U . . .
N1' N 0.7643(3) -0.05934(13) 0.5696(2) 0.0347(7) Uani 1 1 d . . . . .
H1'N H 0.7871 -0.0214 0.5880 0.042 Uiso 1 1 calc R U . . .
N2' N 0.5970(3) -0.08698(12) 0.3107(2) 0.0288(6) Uani 1 1 d . . . . .
N3' N 0.5600(3) 0.03472(14) 0.1366(2) 0.0315(7) Uani 1 1 d . . . . .
N4' N 0.6276(3) 0.13879(15) 0.3093(2) 0.0356(7) Uani 1 1 d . . . . .
C1 C 0.9541(3) 0.10278(16) 0.7194(2) 0.0287(8) Uani 1 1 d . . . . .
C2 C 0.8679(3) 0.10017(15) 0.8611(2) 0.0273(7) Uani 1 1 d . . . . .
H2 H 0.9128 0.1415 0.8718 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7053(4) 0.10811(17) 0.8382(3) 0.0372(9) Uani 1 1 d . . . . .
C4 C 0.6773(4) 0.1432(2) 0.9223(3) 0.0503(11) Uani 1 1 d . . . . .
H4C H 0.5747 0.1498 0.9050 0.075 Uiso 1 1 calc R U . . .
H4A H 0.7260 0.1827 0.9313 0.075 Uiso 1 1 calc R U . . .
H4B H 0.7133 0.1198 0.9847 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6310(4) 0.04635(19) 0.8255(3) 0.0556(11) Uani 1 1 d . . . . .
H5A H 0.6672 0.0235 0.8884 0.083 Uiso 1 1 calc R U . . .
H5C H 0.6500 0.0235 0.7721 0.083 Uiso 1 1 calc R U . . .
H5B H 0.5282 0.0525 0.8077 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6450(4) 0.14610(19) 0.7420(3) 0.0499(11) Uani 1 1 d . . . . .
H6B H 0.6614 0.1247 0.6863 0.075 Uiso 1 1 calc R U . . .
H6C H 0.6927 0.1858 0.7518 0.075 Uiso 1 1 calc R U . . .
H6A H 0.5426 0.1521 0.7267 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9409(3) 0.06153(15) 0.9549(2) 0.0249(7) Uani 1 1 d . . . . .
C8 C 1.0722(3) 0.05242(14) 1.1314(2) 0.0254(7) Uani 1 1 d . . . . .
H8 H 1.1575 0.0348 1.1197 0.031 Uiso 1 1 calc R U . . .
C9 C 1.1204(4) 0.09761(15) 1.2176(2) 0.0324(8) Uani 1 1 d . . . . .
H9B H 1.0486 0.1017 1.2511 0.039 Uiso 1 1 calc R U . . .
H9A H 1.2126 0.0854 1.2677 0.039 Uiso 1 1 calc R U . . .
C10 C 1.1347(4) 0.15611(16) 1.1653(2) 0.0356(8) Uani 1 1 d . . . . .
H10A H 1.2241 0.1567 1.1499 0.043 Uiso 1 1 calc R U . . .
H10B H 1.1322 0.1921 1.2067 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0056(3) 0.15453(15) 1.0700(2) 0.0321(8) Uani 1 1 d . . . . .
H11B H 0.9198 0.1702 1.0820 0.039 Uiso 1 1 calc R U . . .
H11A H 1.0220 0.1787 1.0161 0.039 Uiso 1 1 calc R U . . .
C12 C 0.9864(3) 0.00144(14) 1.1557(2) 0.0229(7) Uani 1 1 d . . . . .
C13 C 1.0252(3) -0.09556(14) 1.2465(2) 0.0251(7) Uani 1 1 d . . . . .
C14 C 1.0259(3) -0.15496(15) 1.2123(2) 0.0301(8) Uani 1 1 d . . . . .
C15 C 0.9931(4) -0.20287(17) 1.2648(3) 0.0466(10) Uani 1 1 d . . . . .
H15 H 0.9958 -0.2436 1.2429 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9566(4) -0.1915(2) 1.3481(3) 0.0548(12) Uani 1 1 d . . . . .
H16 H 0.9366 -0.2244 1.3848 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9492(4) -0.1322(2) 1.3786(3) 0.0487(11) Uani 1 1 d . . . . .
H17 H 0.9206 -0.1244 1.4349 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9827(3) -0.08451(17) 1.3283(2) 0.0339(8) Uani 1 1 d . . . . .
H18 H 0.9769 -0.0439 1.3496 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8008(3) -0.13222(18) 0.9955(3) 0.0354(8) Uani 1 1 d . . . . .
H19A H 0.7721 -0.0980 1.0300 0.043 Uiso 1 1 calc R U . . .
H19B H 0.7794 -0.1707 1.0240 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7148(4) -0.12976(17) 0.8845(3) 0.0357(8) Uani 1 1 d . . . . .
H20 H 0.7509 -0.0953 0.8539 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5598(4) -0.1177(2) 0.8711(3) 0.0508(11) Uani 1 1 d . . . . .
H21C H 0.5238 -0.1504 0.9030 0.076 Uiso 1 1 calc R U . . .
H21B H 0.5037 -0.1162 0.7995 0.076 Uiso 1 1 calc R U . . .
H21A H 0.5517 -0.0787 0.9023 0.076 Uiso 1 1 calc R U . . .
C22 C 0.7299(4) -0.18828(19) 0.8320(3) 0.0518(11) Uani 1 1 d . . . . .
H22C H 0.8301 -0.2007 0.8549 0.078 Uiso 1 1 calc R U . . .
H22A H 0.6965 -0.1816 0.7594 0.078 Uiso 1 1 calc R U . . .
H22B H 0.6728 -0.2204 0.8479 0.078 Uiso 1 1 calc R U . . .
C23 C 1.0528(4) 0.08947(17) 0.5847(3) 0.0359(8) Uani 1 1 d . . . . .
C24 C 1.2000(4) 0.1117(2) 0.6464(3) 0.0583(12) Uani 1 1 d . . . . .
H24A H 1.2533 0.1216 0.6018 0.087 Uiso 1 1 calc R U . . .
H24B H 1.2502 0.0798 0.6934 0.087 Uiso 1 1 calc R U . . .
H24C H 1.1918 0.1482 0.6839 0.087 Uiso 1 1 calc R U . . .
C25 C 1.0614(5) 0.0337(2) 0.5238(3) 0.0641(13) Uani 1 1 d . . . . .
H25C H 0.9650 0.0201 0.4846 0.096 Uiso 1 1 calc R U . . .
H25B H 1.1115 0.0010 0.5691 0.096 Uiso 1 1 calc R U . . .
H25A H 1.1131 0.0440 0.4783 0.096 Uiso 1 1 calc R U . . .
C26 C 0.9644(5) 0.1376(2) 0.5164(3) 0.0589(12) Uani 1 1 d . . . . .
H26A H 0.8699 0.1211 0.4794 0.088 Uiso 1 1 calc R U . . .
H26C H 1.0108 0.1505 0.4690 0.088 Uiso 1 1 calc R U . . .
H26B H 0.9546 0.1727 0.5563 0.088 Uiso 1 1 calc R U . . .
C1' C 0.8544(4) -0.10450(18) 0.6161(3) 0.0328(8) Uani 1 1 d . . . . .
C2' C 0.6303(3) -0.07182(15) 0.4896(2) 0.0305(8) Uani 1 1 d . . . . .
H2' H 0.6175 -0.1170 0.4847 0.037 Uiso 1 1 calc R U . . .
C3' C 0.5009(4) -0.04446(17) 0.5119(3) 0.0366(9) Uani 1 1 d . . . . .
C4' C 0.5119(4) 0.02451(18) 0.5234(3) 0.0500(10) Uani 1 1 d . . . . .
H4'B H 0.4340 0.0396 0.5443 0.075 Uiso 1 1 calc R U . . .
H4'A H 0.5054 0.0430 0.4591 0.075 Uiso 1 1 calc R U . . .
H4'C H 0.6033 0.0353 0.5742 0.075 Uiso 1 1 calc R U . . .
C5' C 0.3638(4) -0.0608(2) 0.4261(3) 0.0606(13) Uani 1 1 d . . . . .
H5'C H 0.3551 -0.1051 0.4196 0.091 Uiso 1 1 calc R U . . .
H5'A H 0.3669 -0.0433 0.3633 0.091 Uiso 1 1 calc R U . . .
H5'B H 0.2816 -0.0443 0.4404 0.091 Uiso 1 1 calc R U . . .
C6' C 0.4953(4) -0.07296(19) 0.6086(3) 0.0495(11) Uani 1 1 d . . . . .
H6'B H 0.5845 -0.0645 0.6633 0.074 Uiso 1 1 calc R U . . .
H6'A H 0.4823 -0.1171 0.5997 0.074 Uiso 1 1 calc R U . . .
H6'C H 0.4155 -0.0556 0.6248 0.074 Uiso 1 1 calc R U . . .
C7' C 0.6394(3) -0.04940(16) 0.3903(2) 0.0276(7) Uani 1 1 d . . . . .
C8' C 0.5988(3) -0.06475(15) 0.2146(2) 0.0300(8) Uani 1 1 d . . . . .
H8' H 0.6984 -0.0558 0.2179 0.036 Uiso 1 1 calc R U . . .
C9' C 0.5367(4) -0.11780(17) 0.1427(3) 0.0389(9) Uani 1 1 d . . . . .
H9'B H 0.4329 -0.1126 0.1086 0.047 Uiso 1 1 calc R U . . .
H9'A H 0.5831 -0.1209 0.0914 0.047 Uiso 1 1 calc R U . . .
C10' C 0.5677(4) -0.17322(19) 0.2093(3) 0.0507(10) Uani 1 1 d . . . . .
H11' H 0.6656 -0.1882 0.2215 0.061 Uiso 1 1 calc R U . . .
H10' H 0.4995 -0.2064 0.1790 0.061 Uiso 1 1 calc R U . . .
C11' C 0.5508(4) -0.15093(16) 0.3057(3) 0.0448(10) Uani 1 1 d . . . . .
H13' H 0.4506 -0.1539 0.3026 0.054 Uiso 1 1 calc R U . . .
H12' H 0.6119 -0.1744 0.3641 0.054 Uiso 1 1 calc R U . . .
C12' C 0.5059(3) -0.00905(17) 0.1812(2) 0.0306(8) Uani 1 1 d . . . . .
C13' C 0.4756(3) 0.08325(16) 0.0809(2) 0.0311(8) Uani 1 1 d . . . . .
C14' C 0.5116(3) 0.14383(16) 0.1046(2) 0.0327(8) Uani 1 1 d . . . . .
C15' C 0.4307(4) 0.18972(19) 0.0445(3) 0.0464(10) Uani 1 1 d . . . . .
H15' H 0.4578 0.2311 0.0594 0.056 Uiso 1 1 calc R U . . .
C16' C 0.3121(4) 0.1760(2) -0.0361(3) 0.0541(12) Uani 1 1 d . . . . .
H16' H 0.2568 0.2076 -0.0766 0.065 Uiso 1 1 calc R U . . .
C17' C 0.2738(4) 0.1162(2) -0.0580(3) 0.0528(12) Uani 1 1 d . . . . .
H17' H 0.1909 0.1065 -0.1132 0.063 Uiso 1 1 calc R U . . .
C18' C 0.3551(4) 0.06992(19) 0.0000(2) 0.0413(9) Uani 1 1 d . . . . .
H18' H 0.3280 0.0287 -0.0160 0.050 Uiso 1 1 calc R U . . .
C19' C 0.5084(3) 0.16224(18) 0.3361(2) 0.0369(8) Uani 1 1 d . . . . .
H19' H 0.4381 0.1292 0.3287 0.044 Uiso 1 1 calc R U . . .
H20' H 0.4610 0.1952 0.2889 0.044 Uiso 1 1 calc R U . . .
C20' C 0.5537(4) 0.18683(19) 0.4429(3) 0.0450(10) Uani 1 1 d . . . . .
C21' C 0.6483(5) 0.2423(2) 0.4563(3) 0.0657(13) Uani 1 1 d . . . . .
H25' H 0.7284 0.2329 0.4337 0.099 Uiso 1 1 calc R U . . .
H27' H 0.6845 0.2539 0.5272 0.099 Uiso 1 1 calc R U . . .
H26' H 0.5933 0.2761 0.4165 0.099 Uiso 1 1 calc R U . . .
C22' C 0.4199(5) 0.2006(2) 0.4687(3) 0.0774(16) Uani 1 1 d . . . . .
H23' H 0.3632 0.2317 0.4229 0.116 Uiso 1 1 calc R U . . .
H24' H 0.4476 0.2154 0.5378 0.116 Uiso 1 1 calc R U . . .
H22' H 0.3633 0.1634 0.4618 0.116 Uiso 1 1 calc R U . . .
C23' C 1.0965(4) -0.1155(2) 0.7395(3) 0.0449(10) Uani 1 1 d . . . . .
C24' C 1.1582(4) -0.1380(2) 0.6613(3) 0.0511(11) Uani 1 1 d . . . . .
H28' H 1.0924 -0.1672 0.6167 0.077 Uiso 1 1 calc R U . . .
H29' H 1.2499 -0.1579 0.6949 0.077 Uiso 1 1 calc R U . . .
H30' H 1.1720 -0.1034 0.6220 0.077 Uiso 1 1 calc R U . . .
C25' C 1.1892(4) -0.0680(3) 0.8089(3) 0.0739(15) Uani 1 1 d . . . . .
H32' H 1.2095 -0.0352 0.7690 0.111 Uiso 1 1 calc R U . . .
H31' H 1.2788 -0.0868 0.8506 0.111 Uiso 1 1 calc R U . . .
H33' H 1.1394 -0.0514 0.8519 0.111 Uiso 1 1 calc R U . . .
C26' C 1.0669(5) -0.1680(2) 0.7980(3) 0.0692(14) Uani 1 1 d . . . . .
H36' H 1.0200 -0.1529 0.8438 0.104 Uiso 1 1 calc R U . . .
H34' H 1.1568 -0.1878 0.8367 0.104 Uiso 1 1 calc R U . . .
H35' H 1.0048 -0.1975 0.7516 0.104 Uiso 1 1 calc R U . . .
H21' H 0.602(3) 0.1548(14) 0.487(2) 0.025(8) Uiso 1 1 d . . . . .
H2'N H 0.645(4) 0.0331(15) 0.141(2) 0.031(10) Uiso 1 1 d . . . . .
H3'N H 0.646(4) 0.1030(16) 0.322(3) 0.033(11) Uiso 1 1 d . . . . .
H2N H 1.152(3) -0.0481(14) 1.198(2) 0.024(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.428(3) . ?
S1 O6 1.430(3) . ?
S1 N4 1.609(3) . ?
S1 C14 1.765(4) . ?
S1' O6' 1.425(3) . ?
S1' O5' 1.428(3) . ?
S1' N4' 1.609(3) . ?
S1' C14' 1.783(3) . ?
O1 C1 1.351(4) . ?
O1 C23 1.480(4) . ?
O2 C1 1.204(4) . ?
O3 C7 1.241(4) . ?
O4 C12 1.214(3) . ?
O1' C1' 1.339(4) . ?
O1' C23' 1.484(4) . ?
O2' C1' 1.201(4) . ?
O3' C7' 1.235(4) . ?
O4' C12' 1.223(4) . ?
N1 C1 1.347(4) . ?
N1 C2 1.455(4) . ?
N1 H1N 0.8800 . ?
N2 C7 1.340(4) . ?
N2 C8 1.460(4) . ?
N2 C11 1.482(4) . ?
N3 C12 1.360(4) . ?
N3 C13 1.419(4) . ?
N3 H2N 0.82(3) . ?
N4 C19 1.465(4) . ?
N4 H3N 0.8800 . ?
N1' C1' 1.351(4) . ?
N1' C2' 1.456(4) . ?
N1' H1'N 0.8800 . ?
N2' C7' 1.345(4) . ?
N2' C8' 1.455(4) . ?
N2' C11' 1.472(4) . ?
N3' C12' 1.360(4) . ?
N3' C13' 1.420(4) . ?
N3' H2'N 0.83(3) . ?
N4' C19' 1.462(4) . ?
N4' H3'N 0.81(3) . ?
C2 C7 1.537(4) . ?
C2 C3 1.555(4) . ?
C2 H2 1.0000 . ?
C3 C5 1.527(5) . ?
C3 C4 1.524(5) . ?
C3 C6 1.537(5) . ?
C4 H4C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6A 0.9800 . ?
C8 C9 1.520(4) . ?
C8 C12 1.520(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.514(5) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C13 C18 1.386(5) . ?
C13 C14 1.393(4) . ?
C14 C15 1.391(5) . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.517(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(5) . ?
C20 C22 1.518(5) . ?
C20 H20 1.0000 . ?
C21 H21C 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21A 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C26 1.502(5) . ?
C23 C24 1.513(5) . ?
C23 C25 1.518(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26B 0.9800 . ?
C2' C7' 1.524(5) . ?
C2' C3' 1.553(5) . ?
C2' H2' 1.0000 . ?
C3' C6' 1.526(5) . ?
C3' C4' 1.523(5) . ?
C3' C5' 1.533(5) . ?
C4' H4'B 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'C 0.9800 . ?
C5' H5'C 0.9800 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'C 0.9800 . ?
C8' C12' 1.511(5) . ?
C8' C9' 1.533(5) . ?
C8' H8' 1.0000 . ?
C9' C10' 1.507(5) . ?
C9' H9'B 0.9900 . ?
C9' H9'A 0.9900 . ?
C10' C11' 1.515(5) . ?
C10' H11' 0.9900 . ?
C10' H10' 0.9900 . ?
C11' H13' 0.9900 . ?
C11' H12' 0.9900 . ?
C13' C18' 1.383(5) . ?
C13' C14' 1.389(5) . ?
C14' C15' 1.388(5) . ?
C15' C16' 1.371(6) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.374(6) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.383(5) . ?
C17' H17' 0.9500 . ?
C18' H18' 0.9500 . ?
C19' C20' 1.524(5) . ?
C19' H19' 0.9900 . ?
C19' H20' 0.9900 . ?
C20' C21' 1.514(6) . ?
C20' C22' 1.532(6) . ?
C20' H21' 0.96(3) . ?
C21' H25' 0.9800 . ?
C21' H27' 0.9800 . ?
C21' H26' 0.9800 . ?
C22' H23' 0.9800 . ?
C22' H24' 0.9800 . ?
C22' H22' 0.9800 . ?
C23' C26' 1.508(6) . ?
C23' C25' 1.514(6) . ?
C23' C24' 1.524(5) . ?
C24' H28' 0.9800 . ?
C24' H29' 0.9800 . ?
C24' H30' 0.9800 . ?
C25' H32' 0.9800 . ?
C25' H31' 0.9800 . ?
C25' H33' 0.9800 . ?
C26' H36' 0.9800 . ?
C26' H34' 0.9800 . ?
C26' H35' 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
O5 S1 O6 119.89(17) . . ?
O5 S1 N4 106.57(17) . . ?
O6 S1 N4 108.51(17) . . ?
O5 S1 C14 108.95(16) . . ?
O6 S1 C14 105.40(18) . . ?
N4 S1 C14 106.89(15) . . ?
O6' S1' O5' 120.33(18) . . ?
O6' S1' N4' 107.81(17) . . ?
O5' S1' N4' 106.59(17) . . ?
O6' S1' C14' 105.83(17) . . ?
O5' S1' C14' 108.15(16) . . ?
N4' S1' C14' 107.58(15) . . ?
C1 O1 C23 119.7(3) . . ?
C1' O1' C23' 121.9(3) . . ?
C1 N1 C2 121.2(3) . . ?
C1 N1 H1N 119.4 . . ?
C2 N1 H1N 119.4 . . ?
C7 N2 C8 118.4(3) . . ?
C7 N2 C11 129.8(3) . . ?
C8 N2 C11 110.4(2) . . ?
C12 N3 C13 123.7(3) . . ?
C12 N3 H2N 119(2) . . ?
C13 N3 H2N 117(2) . . ?
C19 N4 S1 120.4(2) . . ?
C19 N4 H3N 119.8 . . ?
S1 N4 H3N 119.8 . . ?
C1' N1' C2' 121.7(3) . . ?
C1' N1' H1'N 119.2 . . ?
C2' N1' H1'N 119.2 . . ?
C7' N2' C8' 118.7(3) . . ?
C7' N2' C11' 129.1(3) . . ?
C8' N2' C11' 112.2(3) . . ?
C12' N3' C13' 122.3(3) . . ?
C12' N3' H2'N 119(2) . . ?
C13' N3' H2'N 118(2) . . ?
C19' N4' S1' 121.0(3) . . ?
C19' N4' H3'N 115(3) . . ?
S1' N4' H3'N 116(3) . . ?
O2 C1 N1 125.2(3) . . ?
O2 C1 O1 124.5(3) . . ?
N1 C1 O1 110.3(3) . . ?
N1 C2 C7 106.3(3) . . ?
N1 C2 C3 112.3(3) . . ?
C7 C2 C3 113.3(3) . . ?
N1 C2 H2 108.2 . . ?
C7 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C5 C3 C4 109.3(3) . . ?
C5 C3 C6 110.5(3) . . ?
C4 C3 C6 107.4(3) . . ?
C5 C3 C2 110.9(3) . . ?
C4 C3 C2 110.5(3) . . ?
C6 C3 C2 108.1(3) . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
H6B C6 H6A 109.5 . . ?
H6C C6 H6A 109.5 . . ?
O3 C7 N2 120.7(3) . . ?
O3 C7 C2 120.0(3) . . ?
N2 C7 C2 119.3(3) . . ?
N2 C8 C9 104.7(3) . . ?
N2 C8 C12 113.7(2) . . ?
C9 C8 C12 110.3(3) . . ?
N2 C8 H8 109.4 . . ?
C9 C8 H8 109.4 . . ?
C12 C8 H8 109.4 . . ?
C10 C9 C8 102.5(3) . . ?
C10 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
C10 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
H9B C9 H9A 109.2 . . ?
C9 C10 C11 102.9(3) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
N2 C11 C10 102.8(3) . . ?
N2 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
N2 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
H11B C11 H11A 109.1 . . ?
O4 C12 N3 123.3(3) . . ?
O4 C12 C8 125.1(3) . . ?
N3 C12 C8 111.4(3) . . ?
C18 C13 C14 119.7(3) . . ?
C18 C13 N3 119.8(3) . . ?
C14 C13 N3 120.6(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 S1 120.2(3) . . ?
C15 C14 S1 120.4(3) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N4 C19 C20 112.0(3) . . ?
N4 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 109.2(3) . . ?
C21 C20 C22 110.7(3) . . ?
C19 C20 C22 111.3(3) . . ?
C21 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
C22 C20 H20 108.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C23 C26 110.5(3) . . ?
O1 C23 C24 110.0(3) . . ?
C26 C23 C24 112.8(3) . . ?
O1 C23 C25 102.4(3) . . ?
C26 C23 C25 109.6(3) . . ?
C24 C23 C25 111.0(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 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
O2' C1' O1' 126.8(3) . . ?
O2' C1' N1' 124.4(3) . . ?
O1' C1' N1' 108.8(3) . . ?
N1' C2' C7' 109.3(3) . . ?
N1' C2' C3' 112.1(3) . . ?
C7' C2' C3' 112.3(3) . . ?
N1' C2' H2' 107.6 . . ?
C7' C2' H2' 107.6 . . ?
C3' C2' H2' 107.6 . . ?
C6' C3' C4' 109.6(3) . . ?
C6' C3' C5' 108.8(3) . . ?
C4' C3' C5' 109.2(3) . . ?
C6' C3' C2' 108.2(3) . . ?
C4' C3' C2' 111.8(3) . . ?
C5' C3' C2' 109.2(3) . . ?
C3' C4' H4'B 109.5 . . ?
C3' C4' H4'A 109.5 . . ?
H4'B C4' H4'A 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
C3' C5' H5'C 109.5 . . ?
C3' C5' H5'A 109.5 . . ?
H5'C C5' H5'A 109.5 . . ?
C3' C5' H5'B 109.5 . . ?
H5'C C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C3' C6' H6'B 109.5 . . ?
C3' C6' H6'A 109.5 . . ?
H6'B C6' H6'A 109.5 . . ?
C3' C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
O3' C7' N2' 120.9(3) . . ?
O3' C7' C2' 120.6(3) . . ?
N2' C7' C2' 118.5(3) . . ?
N2' C8' C12' 111.3(3) . . ?
N2' C8' C9' 103.7(3) . . ?
C12' C8' C9' 109.9(3) . . ?
N2' C8' H8' 110.6 . . ?
C12' C8' H8' 110.6 . . ?
C9' C8' H8' 110.6 . . ?
C10' C9' C8' 104.3(3) . . ?
C10' C9' H9'B 110.9 . . ?
C8' C9' H9'B 110.9 . . ?
C10' C9' H9'A 110.9 . . ?
C8' C9' H9'A 110.9 . . ?
H9'B C9' H9'A 108.9 . . ?
C9' C10' C11' 104.0(3) . . ?
C9' C10' H11' 110.9 . . ?
C11' C10' H11' 110.9 . . ?
C9' C10' H10' 110.9 . . ?
C11' C10' H10' 110.9 . . ?
H11' C10' H10' 109.0 . . ?
N2' C11' C10' 102.9(3) . . ?
N2' C11' H13' 111.2 . . ?
C10' C11' H13' 111.2 . . ?
N2' C11' H12' 111.2 . . ?
C10' C11' H12' 111.2 . . ?
H13' C11' H12' 109.1 . . ?
O4' C12' N3' 122.8(3) . . ?
O4' C12' C8' 122.3(3) . . ?
N3' C12' C8' 114.7(3) . . ?
C18' C13' C14' 118.9(3) . . ?
C18' C13' N3' 119.2(3) . . ?
C14' C13' N3' 121.9(3) . . ?
C15' C14' C13' 119.9(3) . . ?
C15' C14' S1' 119.0(3) . . ?
C13' C14' S1' 121.1(3) . . ?
C16' C15' C14' 120.6(4) . . ?
C16' C15' H15' 119.7 . . ?
C14' C15' H15' 119.7 . . ?
C15' C16' C17' 119.7(4) . . ?
C15' C16' H16' 120.2 . . ?
C17' C16' H16' 120.2 . . ?
C16' C17' C18' 120.4(4) . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' H17' 119.8 . . ?
C13' C18' C17' 120.5(4) . . ?
C13' C18' H18' 119.8 . . ?
C17' C18' H18' 119.8 . . ?
N4' C19' C20' 113.0(3) . . ?
N4' C19' H19' 109.0 . . ?
C20' C19' H19' 109.0 . . ?
N4' C19' H20' 109.0 . . ?
C20' C19' H20' 109.0 . . ?
H19' C19' H20' 107.8 . . ?
C21' C20' C19' 111.8(3) . . ?
C21' C20' C22' 111.7(4) . . ?
C19' C20' C22' 108.6(3) . . ?
C21' C20' H21' 110.8(19) . . ?
C19' C20' H21' 107.7(18) . . ?
C22' C20' H21' 106.0(19) . . ?
C20' C21' H25' 109.5 . . ?
C20' C21' H27' 109.5 . . ?
H25' C21' H27' 109.5 . . ?
C20' C21' H26' 109.5 . . ?
H25' C21' H26' 109.5 . . ?
H27' C21' H26' 109.5 . . ?
C20' C22' H23' 109.5 . . ?
C20' C22' H24' 109.5 . . ?
H23' C22' H24' 109.5 . . ?
C20' C22' H22' 109.5 . . ?
H23' C22' H22' 109.5 . . ?
H24' C22' H22' 109.5 . . ?
O1' C23' C26' 111.1(3) . . ?
O1' C23' C25' 101.5(3) . . ?
C26' C23' C25' 111.1(4) . . ?
O1' C23' C24' 109.1(3) . . ?
C26' C23' C24' 110.9(4) . . ?
C25' C23' C24' 112.7(4) . . ?
C23' C24' H28' 109.5 . . ?
C23' C24' H29' 109.5 . . ?
H28' C24' H29' 109.5 . . ?
C23' C24' H30' 109.5 . . ?
H28' C24' H30' 109.5 . . ?
H29' C24' H30' 109.5 . . ?
C23' C25' H32' 109.5 . . ?
C23' C25' H31' 109.5 . . ?
H32' C25' H31' 109.5 . . ?
C23' C25' H33' 109.5 . . ?
H32' C25' H33' 109.5 . . ?
H31' C25' H33' 109.5 . . ?
C23' C26' H36' 109.5 . . ?
C23' C26' H34' 109.5 . . ?
H36' C26' H34' 109.5 . . ?
C23' C26' H35' 109.5 . . ?
H36' C26' H35' 109.5 . . ?
H34' C26' H35' 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
O5 S1 N4 C19 -168.8(2) . . . . ?
O6 S1 N4 C19 60.8(3) . . . . ?
C14 S1 N4 C19 -52.4(3) . . . . ?
O6' S1' N4' C19' 49.3(3) . . . . ?
O5' S1' N4' C19' 179.8(3) . . . . ?
C14' S1' N4' C19' -64.4(3) . . . . ?
C2 N1 C1 O2 -1.5(5) . . . . ?
C2 N1 C1 O1 177.8(3) . . . . ?
C23 O1 C1 O2 5.6(5) . . . . ?
C23 O1 C1 N1 -173.7(3) . . . . ?
C1 N1 C2 C7 -128.4(3) . . . . ?
C1 N1 C2 C3 107.1(4) . . . . ?
N1 C2 C3 C5 63.0(4) . . . . ?
C7 C2 C3 C5 -57.5(4) . . . . ?
N1 C2 C3 C4 -175.6(3) . . . . ?
C7 C2 C3 C4 63.9(4) . . . . ?
N1 C2 C3 C6 -58.2(4) . . . . ?
C7 C2 C3 C6 -178.7(3) . . . . ?
C8 N2 C7 O3 5.3(4) . . . . ?
C11 N2 C7 O3 170.5(3) . . . . ?
C8 N2 C7 C2 -174.1(3) . . . . ?
C11 N2 C7 C2 -8.9(5) . . . . ?
N1 C2 C7 O3 -31.8(4) . . . . ?
C3 C2 C7 O3 92.0(4) . . . . ?
N1 C2 C7 N2 147.6(3) . . . . ?
C3 C2 C7 N2 -88.6(4) . . . . ?
C7 N2 C8 C9 176.3(3) . . . . ?
C11 N2 C8 C9 8.4(3) . . . . ?
C7 N2 C8 C12 -63.3(4) . . . . ?
C11 N2 C8 C12 128.8(3) . . . . ?
N2 C8 C9 C10 -30.4(3) . . . . ?
C12 C8 C9 C10 -153.0(3) . . . . ?
C8 C9 C10 C11 40.8(3) . . . . ?
C7 N2 C11 C10 -149.2(3) . . . . ?
C8 N2 C11 C10 17.0(3) . . . . ?
C9 C10 C11 N2 -35.5(3) . . . . ?
C13 N3 C12 O4 -7.5(5) . . . . ?
C13 N3 C12 C8 168.5(3) . . . . ?
N2 C8 C12 O4 -33.4(4) . . . . ?
C9 C8 C12 O4 83.8(4) . . . . ?
N2 C8 C12 N3 150.7(3) . . . . ?
C9 C8 C12 N3 -92.1(3) . . . . ?
C12 N3 C13 C18 -61.5(4) . . . . ?
C12 N3 C13 C14 120.0(3) . . . . ?
C18 C13 C14 C15 -4.3(5) . . . . ?
N3 C13 C14 C15 174.2(3) . . . . ?
C18 C13 C14 S1 174.2(2) . . . . ?
N3 C13 C14 S1 -7.3(4) . . . . ?
O5 S1 C14 C13 60.1(3) . . . . ?
O6 S1 C14 C13 -170.1(3) . . . . ?
N4 S1 C14 C13 -54.7(3) . . . . ?
O5 S1 C14 C15 -121.5(3) . . . . ?
O6 S1 C14 C15 8.4(3) . . . . ?
N4 S1 C14 C15 123.7(3) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
S1 C14 C15 C16 -176.7(3) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -2.3(6) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C14 C13 C18 C17 3.6(5) . . . . ?
N3 C13 C18 C17 -174.9(3) . . . . ?
S1 N4 C19 C20 -141.2(3) . . . . ?
N4 C19 C20 C21 -165.9(3) . . . . ?
N4 C19 C20 C22 71.5(4) . . . . ?
C1 O1 C23 C26 -64.6(4) . . . . ?
C1 O1 C23 C24 60.7(4) . . . . ?
C1 O1 C23 C25 178.7(3) . . . . ?
C23' O1' C1' O2' 13.9(5) . . . . ?
C23' O1' C1' N1' -167.0(3) . . . . ?
C2' N1' C1' O2' 1.8(5) . . . . ?
C2' N1' C1' O1' -177.3(3) . . . . ?
C1' N1' C2' C7' -110.1(3) . . . . ?
C1' N1' C2' C3' 124.7(3) . . . . ?
N1' C2' C3' C6' -60.4(4) . . . . ?
C7' C2' C3' C6' 176.1(3) . . . . ?
N1' C2' C3' C4' 60.4(4) . . . . ?
C7' C2' C3' C4' -63.1(4) . . . . ?
N1' C2' C3' C5' -178.6(3) . . . . ?
C7' C2' C3' C5' 57.9(4) . . . . ?
C8' N2' C7' O3' -2.0(4) . . . . ?
C11' N2' C7' O3' 175.9(3) . . . . ?
C8' N2' C7' C2' 176.9(3) . . . . ?
C11' N2' C7' C2' -5.2(5) . . . . ?
N1' C2' C7' O3' -49.1(4) . . . . ?
C3' C2' C7' O3' 76.0(4) . . . . ?
N1' C2' C7' N2' 132.0(3) . . . . ?
C3' C2' C7' N2' -102.9(3) . . . . ?
C7' N2' C8' C12' -58.7(4) . . . . ?
C11' N2' C8' C12' 123.1(3) . . . . ?
C7' N2' C8' C9' -176.9(3) . . . . ?
C11' N2' C8' C9' 4.9(4) . . . . ?
N2' C8' C9' C10' -25.2(3) . . . . ?
C12' C8' C9' C10' -144.3(3) . . . . ?
C8' C9' C10' C11' 35.9(4) . . . . ?
C7' N2' C11' C10' -160.9(3) . . . . ?
C8' N2' C11' C10' 17.0(4) . . . . ?
C9' C10' C11' N2' -32.3(4) . . . . ?
C13' N3' C12' O4' -10.3(5) . . . . ?
C13' N3' C12' C8' 165.5(3) . . . . ?
N2' C8' C12' O4' -43.5(4) . . . . ?
C9' C8' C12' O4' 70.8(4) . . . . ?
N2' C8' C12' N3' 140.7(3) . . . . ?
C9' C8' C12' N3' -104.9(3) . . . . ?
C12' N3' C13' C18' -57.6(4) . . . . ?
C12' N3' C13' C14' 123.2(4) . . . . ?
C18' C13' C14' C15' -3.0(5) . . . . ?
N3' C13' C14' C15' 176.2(3) . . . . ?
C18' C13' C14' S1' 176.0(3) . . . . ?
N3' C13' C14' S1' -4.8(5) . . . . ?
O6' S1' C14' C15' 2.5(3) . . . . ?
O5' S1' C14' C15' -127.7(3) . . . . ?
N4' S1' C14' C15' 117.6(3) . . . . ?
O6' S1' C14' C13' -176.5(3) . . . . ?
O5' S1' C14' C13' 53.3(3) . . . . ?
N4' S1' C14' C13' -61.5(3) . . . . ?
C13' C14' C15' C16' 2.5(5) . . . . ?
S1' C14' C15' C16' -176.6(3) . . . . ?
C14' C15' C16' C17' -0.5(6) . . . . ?
C15' C16' C17' C18' -0.9(6) . . . . ?
C14' C13' C18' C17' 1.6(5) . . . . ?
N3' C13' C18' C17' -177.6(3) . . . . ?
C16' C17' C18' C13' 0.3(6) . . . . ?
S1' N4' C19' C20' -124.5(3) . . . . ?
N4' C19' C20' C21' 65.2(4) . . . . ?
N4' C19' C20' C22' -171.1(3) . . . . ?
C1' O1' C23' C26' -64.9(4) . . . . ?
C1' O1' C23' C25' 176.9(3) . . . . ?
C1' O1' C23' C24' 57.7(4) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.040




#===END of Crystallographic Information File 
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate-petether'
