# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_12068
_database_code_depnum_ccdc_archive 'CCDC 1430515'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Peptidine 28'
_chemical_name_common            28
_chemical_melting_point          Unknown
_chemical_formula_moiety         'C49 H59 N7 O6 S3, H1 Cl1'
_chemical_formula_sum            'C49 H60 Cl N7 O6 S3'
_chemical_formula_weight         974.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.9375(2)
_cell_length_b                   11.6146(2)
_cell_length_c                   32.205(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.227(7)
_cell_angle_gamma                90.00
_cell_volume                     4826.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    18751
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      65.2

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'

_exptl_special_details           
; 
 'Rigaku MicroMax-007HF, Rigaku Saturn 944+ CCD' 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            68998
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         65.09
_reflns_number_total             8226
_reflns_number_gt                5884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1258P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00144(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8226
_refine_ls_number_parameters     605
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2067
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.59895(7) 0.28074(7) 0.22264(3) 0.0382(3) Uani 1 1 d . . .
N1 N 0.7978(2) 0.3930(3) 0.17989(9) 0.0379(7) Uani 1 1 d D . .
H1N H 0.736(2) 0.360(3) 0.1846(12) 0.045 Uiso 1 1 d D . .
C1 C 0.8762(3) 0.4001(3) 0.21516(11) 0.0379(8) Uani 1 1 d . . .
H1 H 0.9360 0.4464 0.2063 0.045 Uiso 1 1 calc R . .
C2 C 0.8329(3) 0.4595(3) 0.25211(12) 0.0413(9) Uani 1 1 d . . .
H2A H 0.7717 0.4167 0.2605 0.050 Uiso 1 1 calc R . .
H2B H 0.8105 0.5384 0.2441 0.050 Uiso 1 1 calc R . .
C3 C 0.9148(3) 0.4653(4) 0.28882(13) 0.0471(10) Uani 1 1 d . . .
H3A H 0.9734 0.5137 0.2811 0.057 Uiso 1 1 calc R . .
H3B H 0.8843 0.5018 0.3129 0.057 Uiso 1 1 calc R . .
C4 C 0.9546(3) 0.3459(4) 0.30118(12) 0.0463(10) Uani 1 1 d . . .
H4A H 1.0103 0.3527 0.3238 0.056 Uiso 1 1 calc R . .
H4B H 0.8976 0.3001 0.3118 0.056 Uiso 1 1 calc R . .
C5 C 0.9961(3) 0.2846(4) 0.26427(13) 0.0488(10) Uani 1 1 d . . .
H5A H 1.0166 0.2052 0.2725 0.059 Uiso 1 1 calc R . .
H5B H 1.0586 0.3253 0.2560 0.059 Uiso 1 1 calc R . .
C6 C 0.9150(3) 0.2800(3) 0.22714(13) 0.0453(10) Uani 1 1 d . . .
H6A H 0.9460 0.2442 0.2031 0.054 Uiso 1 1 calc R . .
H6B H 0.8559 0.2317 0.2344 0.054 Uiso 1 1 calc R . .
C7 C 0.8137(3) 0.4267(3) 0.14099(12) 0.0367(8) Uani 1 1 d . . .
N2 N 0.9031(2) 0.4742(3) 0.13412(9) 0.0379(7) Uani 1 1 d . . .
S1 S 0.92742(7) 0.53595(8) 0.09142(3) 0.0411(3) Uani 1 1 d . . .
O1 O 1.0186(2) 0.6038(2) 0.10125(8) 0.0481(7) Uani 1 1 d . . .
O2 O 0.8375(2) 0.5942(2) 0.07228(8) 0.0421(6) Uani 1 1 d . . .
C8 C 0.9616(3) 0.4271(3) 0.05718(12) 0.0414(9) Uani 1 1 d . . .
C9 C 1.0548(3) 0.3682(4) 0.06406(13) 0.0517(10) Uani 1 1 d . . .
H9 H 1.0997 0.3855 0.0879 0.062 Uiso 1 1 calc R . .
C10 C 1.0826(4) 0.2847(4) 0.03644(14) 0.0548(11) Uani 1 1 d . . .
H10 H 1.1466 0.2451 0.0416 0.066 Uiso 1 1 calc R . .
C11 C 1.0180(3) 0.2574(4) 0.00085(13) 0.0491(10) Uani 1 1 d . . .
C14 C 1.0492(4) 0.1675(4) -0.02959(15) 0.0635(12) Uani 1 1 d . . .
H14A H 1.0367 0.0907 -0.0185 0.095 Uiso 1 1 calc R . .
H14B H 1.1230 0.1761 -0.0339 0.095 Uiso 1 1 calc R . .
H14C H 1.0082 0.1774 -0.0562 0.095 Uiso 1 1 calc R . .
C12 C 0.9269(3) 0.3168(4) -0.00583(13) 0.0493(10) Uani 1 1 d . . .
H12 H 0.8826 0.3004 -0.0299 0.059 Uiso 1 1 calc R . .
C13 C 0.8976(3) 0.4008(4) 0.02189(13) 0.0467(10) Uani 1 1 d . . .
H13 H 0.8336 0.4402 0.0166 0.056 Uiso 1 1 calc R . .
C15 C 0.7258(3) 0.4085(3) 0.10758(12) 0.0367(8) Uani 1 1 d . . .
H15A H 0.6941 0.4842 0.1004 0.044 Uiso 1 1 calc R . .
H15B H 0.7554 0.3785 0.0823 0.044 Uiso 1 1 calc R . .
N3 N 0.6443(2) 0.3304(2) 0.11884(9) 0.0347(7) Uani 1 1 d . . .
C16 C 0.5410(3) 0.3788(3) 0.12316(12) 0.0383(8) Uani 1 1 d . . .
H16A H 0.5492 0.4558 0.1362 0.046 Uiso 1 1 calc R . .
H16B H 0.5044 0.3293 0.1423 0.046 Uiso 1 1 calc R . .
C17 C 0.4742(3) 0.3908(3) 0.08317(12) 0.0401(9) Uani 1 1 d . . .
C18 C 0.5038(3) 0.3543(4) 0.04520(13) 0.0500(10) Uani 1 1 d . . .
H18 H 0.5702 0.3206 0.0434 0.060 Uiso 1 1 calc R . .
C19 C 0.4377(4) 0.3658(4) 0.00916(14) 0.0584(12) Uani 1 1 d . . .
H19 H 0.4590 0.3399 -0.0168 0.070 Uiso 1 1 calc R . .
C20 C 0.3433(4) 0.4140(4) 0.01144(14) 0.0600(12) Uani 1 1 d . . .
H20 H 0.2973 0.4193 -0.0129 0.072 Uiso 1 1 calc R . .
C21 C 0.3129(4) 0.4562(5) 0.04932(16) 0.0664(13) Uani 1 1 d . . .
H21 H 0.2476 0.4928 0.0506 0.080 Uiso 1 1 calc R . .
C22 C 0.3787(4) 0.4442(4) 0.08500(14) 0.0566(11) Uani 1 1 d . . .
H22 H 0.3583 0.4726 0.1108 0.068 Uiso 1 1 calc R . .
C23 C 0.6644(3) 0.2160(3) 0.11950(11) 0.0343(8) Uani 1 1 d . . .
N4 N 0.7589(2) 0.1857(2) 0.11333(9) 0.0374(7) Uani 1 1 d . . .
S2 S 0.82013(7) 0.06595(8) 0.12105(3) 0.0393(3) Uani 1 1 d . . .
O3 O 0.7981(2) -0.0163(2) 0.08851(8) 0.0483(7) Uani 1 1 d . . .
O4 O 0.8131(2) 0.0270(2) 0.16318(8) 0.0433(6) Uani 1 1 d . . .
C24 C 0.9466(3) 0.1158(4) 0.11570(13) 0.0470(10) Uani 1 1 d . . .
H24A H 0.9955 0.0517 0.1199 0.071 Uiso 1 1 calc R . .
H24B H 0.9637 0.1758 0.1365 0.071 Uiso 1 1 calc R . .
H24C H 0.9511 0.1476 0.0877 0.071 Uiso 1 1 calc R . .
C25 C 0.5704(3) 0.1418(3) 0.12799(12) 0.0350(8) Uani 1 1 d . . .
H25A H 0.5538 0.1545 0.1572 0.042 Uiso 1 1 calc R . .
H25B H 0.5103 0.1686 0.1097 0.042 Uiso 1 1 calc R . .
N5 N 0.5828(2) 0.0193(2) 0.12162(9) 0.0350(7) Uani 1 1 d . . .
C26 C 0.5760(3) -0.0180(3) 0.07727(11) 0.0381(9) Uani 1 1 d . . .
H26A H 0.6195 -0.0876 0.0751 0.046 Uiso 1 1 calc R . .
H26B H 0.6066 0.0433 0.0607 0.046 Uiso 1 1 calc R . .
C27 C 0.4695(3) -0.0446(3) 0.05767(11) 0.0407(9) Uani 1 1 d . . .
C28 C 0.4110(3) 0.0401(4) 0.03642(12) 0.0466(10) Uani 1 1 d . . .
H28 H 0.4345 0.1176 0.0376 0.056 Uiso 1 1 calc R . .
C29 C 0.3186(3) 0.0133(4) 0.01348(13) 0.0547(11) Uani 1 1 d . . .
H29 H 0.2785 0.0724 -0.0002 0.066 Uiso 1 1 calc R . .
C30 C 0.2859(4) -0.0994(5) 0.01082(13) 0.0583(12) Uani 1 1 d . . .
H30 H 0.2246 -0.1185 -0.0058 0.070 Uiso 1 1 calc R . .
C31 C 0.3423(3) -0.1854(4) 0.03240(13) 0.0567(12) Uani 1 1 d . . .
H31 H 0.3185 -0.2628 0.0311 0.068 Uiso 1 1 calc R . .
C32 C 0.4327(3) -0.1580(4) 0.05571(13) 0.0482(10) Uani 1 1 d . . .
H32 H 0.4706 -0.2169 0.0706 0.058 Uiso 1 1 calc R . .
C33 C 0.5963(3) -0.0584(3) 0.15250(11) 0.0334(8) Uani 1 1 d . . .
N6 N 0.5944(2) -0.1669(2) 0.14110(10) 0.0386(7) Uani 1 1 d . . .
S3 S 0.63453(8) -0.27229(8) 0.16995(3) 0.0436(3) Uani 1 1 d . . .
O5 O 0.6127(2) -0.2595(2) 0.21308(8) 0.0484(7) Uani 1 1 d . . .
O6 O 0.5943(2) -0.3739(2) 0.14962(10) 0.0601(8) Uani 1 1 d . . .
C34 C 0.7689(3) -0.2705(4) 0.16614(14) 0.0527(11) Uani 1 1 d . . .
H34A H 0.7975 -0.1978 0.1774 0.079 Uiso 1 1 calc R . .
H34B H 0.7838 -0.2776 0.1369 0.079 Uiso 1 1 calc R . .
H34C H 0.8006 -0.3350 0.1820 0.079 Uiso 1 1 calc R . .
C35 C 0.6178(3) -0.0152(3) 0.19725(11) 0.0382(9) Uani 1 1 d . . .
H35A H 0.6824 -0.0519 0.2093 0.046 Uiso 1 1 calc R . .
H35B H 0.6303 0.0688 0.1964 0.046 Uiso 1 1 calc R . .
N7 N 0.5335(2) -0.0380(3) 0.22574(9) 0.0366(7) Uani 1 1 d D . .
H7N H 0.523(3) -0.1156(18) 0.2291(12) 0.044 Uiso 1 1 d D . .
C36 C 0.4308(3) 0.0201(3) 0.21327(12) 0.0397(9) Uani 1 1 d . . .
H36A H 0.3868 0.0148 0.2371 0.048 Uiso 1 1 calc R . .
H36B H 0.4444 0.1028 0.2086 0.048 Uiso 1 1 calc R . .
C37 C 0.3699(3) -0.0257(3) 0.17546(12) 0.0404(9) Uani 1 1 d . . .
C38 C 0.3222(3) 0.0528(4) 0.14758(12) 0.0470(10) Uani 1 1 d . . .
H38 H 0.3392 0.1323 0.1499 0.056 Uiso 1 1 calc R . .
C39 C 0.2498(3) 0.0159(4) 0.11636(13) 0.0544(11) Uani 1 1 d . . .
H39 H 0.2169 0.0703 0.0977 0.065 Uiso 1 1 calc R . .
C40 C 0.2256(3) -0.0985(4) 0.11240(13) 0.0543(11) Uani 1 1 d . . .
H40 H 0.1750 -0.1232 0.0914 0.065 Uiso 1 1 calc R . .
C41 C 0.2748(3) -0.1780(4) 0.13887(12) 0.0514(10) Uani 1 1 d . . .
H41 H 0.2598 -0.2577 0.1353 0.062 Uiso 1 1 calc R . .
C42 C 0.3461(3) -0.1424(4) 0.17064(13) 0.0461(10) Uani 1 1 d . . .
H42 H 0.3786 -0.1974 0.1891 0.055 Uiso 1 1 calc R . .
C43 C 0.5655(3) 0.0072(3) 0.26938(11) 0.0396(9) Uani 1 1 d . . .
H43A H 0.5646 0.0924 0.2686 0.048 Uiso 1 1 calc R . .
H43B H 0.5132 -0.0178 0.2884 0.048 Uiso 1 1 calc R . .
C44 C 0.6702(3) -0.0317(3) 0.28690(11) 0.0382(8) Uani 1 1 d . . .
C45 C 0.6885(3) -0.1467(3) 0.29731(12) 0.0447(9) Uani 1 1 d . . .
H45 H 0.6354 -0.2024 0.2921 0.054 Uiso 1 1 calc R . .
C46 C 0.7855(3) -0.1796(4) 0.31537(13) 0.0491(10) Uani 1 1 d . . .
H46 H 0.7987 -0.2583 0.3218 0.059 Uiso 1 1 calc R . .
C47 C 0.8614(3) -0.0995(4) 0.32393(13) 0.0485(10) Uani 1 1 d . . .
H47 H 0.9266 -0.1224 0.3367 0.058 Uiso 1 1 calc R . .
C48 C 0.8434(3) 0.0157(4) 0.31392(13) 0.0485(10) Uani 1 1 d . . .
H48 H 0.8963 0.0714 0.3198 0.058 Uiso 1 1 calc R . .
C49 C 0.7487(3) 0.0486(3) 0.29539(12) 0.0451(10) Uani 1 1 d . . .
H49 H 0.7367 0.1271 0.2883 0.054 Uiso 1 1 calc R . .


_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
N1 C7 1.343(5) . ?
N1 C1 1.468(4) . ?
N1 H1N 0.913(19) . ?
C1 C2 1.517(5) . ?
C1 C6 1.523(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.529(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.517(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.315(5) . ?
C7 C15 1.522(5) . ?
N2 S1 1.602(3) . ?
S1 O1 1.435(3) . ?
S1 O2 1.444(3) . ?
S1 C8 1.755(4) . ?
C8 C9 1.390(6) . ?
C8 C13 1.390(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(6) . ?
C11 C14 1.507(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 N3 1.456(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N3 C23 1.353(4) . ?
N3 C16 1.466(5) . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.375(6) . ?
C17 C22 1.389(6) . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.350(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N4 1.301(5) . ?
C23 C25 1.532(5) . ?
N4 S2 1.611(3) . ?
S2 O3 1.431(3) . ?
S2 O4 1.439(3) . ?
S2 C24 1.756(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N5 1.448(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N5 C33 1.344(4) . ?
N5 C26 1.489(4) . ?
C26 C27 1.505(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.390(5) . ?
C27 C32 1.400(5) . ?
C28 C29 1.393(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N6 1.313(4) . ?
C33 C35 1.532(5) . ?
N6 S3 1.600(3) . ?
S3 O6 1.429(3) . ?
S3 O5 1.445(3) . ?
S3 C34 1.752(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.500(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N7 C36 1.518(5) . ?
N7 C43 1.528(5) . ?
N7 H7N 0.919(19) . ?
C36 C37 1.499(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.392(5) . ?
C37 C42 1.396(6) . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.499(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.391(5) . ?
C44 C45 1.393(5) . ?
C45 C46 1.396(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?

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
C7 N1 C1 124.1(3) . . ?
C7 N1 H1N 118(3) . . ?
C1 N1 H1N 117(3) . . ?
N1 C1 C2 111.0(3) . . ?
N1 C1 C6 109.9(3) . . ?
C2 C1 C6 110.6(3) . . ?
N1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C6 C1 H1 108.4 . . ?
C1 C2 C3 110.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.8(3) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.5(3) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 111.1(3) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 N1 118.5(3) . . ?
N2 C7 C15 124.1(3) . . ?
N1 C7 C15 117.4(3) . . ?
C7 N2 S1 124.3(3) . . ?
O1 S1 O2 117.40(16) . . ?
O1 S1 N2 105.48(16) . . ?
O2 S1 N2 111.91(16) . . ?
O1 S1 C8 107.04(18) . . ?
O2 S1 C8 107.54(17) . . ?
N2 S1 C8 106.94(17) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 S1 120.7(3) . . ?
C13 C8 S1 120.7(3) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C14 121.0(4) . . ?
C10 C11 C14 121.0(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 120.3(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N3 C15 C7 115.3(3) . . ?
N3 C15 H15A 108.5 . . ?
C7 C15 H15A 108.5 . . ?
N3 C15 H15B 108.5 . . ?
C7 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C23 N3 C15 118.3(3) . . ?
C23 N3 C16 123.4(3) . . ?
C15 N3 C16 117.7(3) . . ?
N3 C16 C17 115.1(3) . . ?
N3 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
N3 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C22 118.8(4) . . ?
C18 C17 C16 123.6(3) . . ?
C22 C17 C16 117.5(4) . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N4 C23 N3 116.4(3) . . ?
N4 C23 C25 129.9(3) . . ?
N3 C23 C25 113.7(3) . . ?
C23 N4 S2 131.9(3) . . ?
O3 S2 O4 117.22(17) . . ?
O3 S2 N4 113.21(16) . . ?
O4 S2 N4 110.64(16) . . ?
O3 S2 C24 106.55(19) . . ?
O4 S2 C24 108.66(18) . . ?
N4 S2 C24 98.72(18) . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C23 115.5(3) . . ?
N5 C25 H25A 108.4 . . ?
C23 C25 H25A 108.4 . . ?
N5 C25 H25B 108.4 . . ?
C23 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C33 N5 C25 124.4(3) . . ?
C33 N5 C26 120.6(3) . . ?
C25 N5 C26 115.0(3) . . ?
N5 C26 C27 116.7(3) . . ?
N5 C26 H26A 108.1 . . ?
C27 C26 H26A 108.1 . . ?
N5 C26 H26B 108.1 . . ?
C27 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C28 C27 C32 118.2(4) . . ?
C28 C27 C26 120.7(3) . . ?
C32 C27 C26 120.6(4) . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N6 C33 N5 116.0(3) . . ?
N6 C33 C35 125.1(3) . . ?
N5 C33 C35 118.7(3) . . ?
C33 N6 S3 125.0(3) . . ?
O6 S3 O5 115.78(18) . . ?
O6 S3 N6 105.90(17) . . ?
O5 S3 N6 113.67(16) . . ?
O6 S3 C34 107.9(2) . . ?
O5 S3 C34 109.3(2) . . ?
N6 S3 C34 103.39(18) . . ?
S3 C34 H34A 109.5 . . ?
S3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C33 115.3(3) . . ?
N7 C35 H35A 108.4 . . ?
C33 C35 H35A 108.4 . . ?
N7 C35 H35B 108.4 . . ?
C33 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 N7 C36 115.0(3) . . ?
C35 N7 C43 110.0(3) . . ?
C36 N7 C43 105.3(3) . . ?
C35 N7 H7N 111(2) . . ?
C36 N7 H7N 110(2) . . ?
C43 N7 H7N 105(2) . . ?
C37 C36 N7 117.0(3) . . ?
C37 C36 H36A 108.0 . . ?
N7 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
N7 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?
C38 C37 C42 118.7(4) . . ?
C38 C37 C36 118.2(3) . . ?
C42 C37 C36 122.3(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 N7 114.8(3) . . ?
C44 C43 H43A 108.6 . . ?
N7 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
N7 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 C43 119.9(3) . . ?
C45 C44 C43 120.9(3) . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 120.9(4) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.913(19) 2.41(2) 3.276(3) 159(3) .
N7 H7N O5 0.919(19) 2.12(3) 2.811(4) 131(3) .
N7 H7N Cl1 0.919(19) 2.59(3) 3.249(3) 129(3) 2_645

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        65.09
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.095
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexanes, Dichloromethane'
_chemical_compound_source        None
