# 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. 
# 
#######################################################################

data_7b
_database_code_depnum_ccdc_archive 'CCDC 1405511'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C183 H190 N24 O64 S8'
_chemical_formula_weight         4006.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.5619(7)
_cell_length_b                   11.3649(4)
_cell_length_c                   18.9777(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.367(3)
_cell_angle_gamma                90.00
_cell_volume                     4642.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8297
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      32.0

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur"3
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.1827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24170
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         30.00
_reflns_number_total             6714
_reflns_number_gt                5324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'

_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)+(0.0850P)²+1.3031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6714
_refine_ls_number_parameters     343
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.559978(15) 0.21943(3) 0.597757(18) 0.01916(10) Uani 1 1 d . . .
O1 O 0.48864(5) 0.53541(9) 0.61954(6) 0.0249(2) Uani 1 1 d . . .
O2 O 0.55864(5) 0.15117(9) 0.53435(6) 0.0259(2) Uani 1 1 d . . .
O3 O 0.54805(5) 0.15975(9) 0.66219(6) 0.0267(2) Uani 1 1 d . . .
O4 O 0.31762(5) 0.52449(10) 0.50088(6) 0.0293(2) Uani 1 1 d . . .
O5 O 0.34098(5) 0.34067(9) 0.46696(6) 0.0252(2) Uani 1 1 d . . .
O6 O 0.33142(6) -0.16813(10) 0.64399(8) 0.0403(3) Uani 1 1 d . . .
O7 O 0.34055(6) -0.07807(11) 0.74485(7) 0.0362(3) Uani 1 1 d . . .
N1 N 0.62735(5) 0.28600(10) 0.60614(7) 0.0210(2) Uani 1 1 d . . .
N2 N 0.40524(7) 0.63605(12) 0.58281(8) 0.0290(3) Uani 1 1 d . . .
H2NB H 0.3686(10) 0.6411(18) 0.5601(11) 0.034(5) Uiso 1 1 d . . .
H2NA H 0.4212(10) 0.691(2) 0.6100(12) 0.037(5) Uiso 1 1 d . . .
N3 N 0.34496(6) -0.08088(11) 0.68064(8) 0.0274(3) Uani 1 1 d . . .
C1 C 0.63359(6) 0.37653(12) 0.65702(8) 0.0207(3) Uani 1 1 d . . .
C2 C 0.68861(7) 0.39078(14) 0.69865(8) 0.0250(3) Uani 1 1 d . . .
H2 H 0.7221 0.3375 0.6943 0.030 Uiso 1 1 calc R . .
C3 C 0.69417(7) 0.48295(15) 0.74643(9) 0.0298(3) Uani 1 1 d . . .
H3 H 0.7315 0.4919 0.7751 0.036 Uiso 1 1 calc R . .
C4 C 0.64587(8) 0.56239(15) 0.75297(9) 0.0317(3) Uani 1 1 d . . .
H4 H 0.6506 0.6262 0.7852 0.038 Uiso 1 1 calc R . .
C5 C 0.59086(7) 0.54824(14) 0.71243(8) 0.0269(3) Uani 1 1 d . . .
H5 H 0.5577 0.6020 0.7173 0.032 Uiso 1 1 calc R . .
C6 C 0.58378(7) 0.45478(12) 0.66406(8) 0.0214(3) Uani 1 1 d . . .
C7 C 0.52631(6) 0.43806(12) 0.62132(7) 0.0199(3) Uani 1 1 d . . .
C8 C 0.50983(6) 0.33906(11) 0.58653(7) 0.0187(3) Uani 1 1 d . . .
C9 C 0.44841(6) 0.31922(12) 0.54612(7) 0.0189(3) Uani 1 1 d . . .
H9 H 0.4565 0.2970 0.4965 0.023 Uiso 1 1 calc R . .
C10 C 0.41206(6) 0.43331(12) 0.54500(7) 0.0208(3) Uani 1 1 d . . .
C11 C 0.43310(7) 0.53143(12) 0.58058(8) 0.0220(3) Uani 1 1 d . . .
C12 C 0.35331(7) 0.44026(13) 0.50382(8) 0.0226(3) Uani 1 1 d . . .
C13 C 0.28309(7) 0.33921(15) 0.42336(9) 0.0292(3) Uani 1 1 d . . .
H13B H 0.2824 0.4044 0.3887 0.035 Uiso 1 1 calc R . .
H13A H 0.2472 0.3484 0.4531 0.035 Uiso 1 1 calc R . .
C14 C 0.27994(8) 0.22314(17) 0.38611(10) 0.0386(4) Uani 1 1 d . . .
H14C H 0.2819 0.1594 0.4210 0.058 Uiso 1 1 calc R . .
H14B H 0.3150 0.2162 0.3557 0.058 Uiso 1 1 calc R . .
H14A H 0.2409 0.2177 0.3572 0.058 Uiso 1 1 calc R . .
C15 C 0.41484(6) 0.21725(11) 0.58036(7) 0.0183(3) Uani 1 1 d . . .
C16 C 0.40462(7) 0.11299(13) 0.54317(8) 0.0239(3) Uani 1 1 d . . .
H16 H 0.4145 0.1085 0.4951 0.029 Uiso 1 1 calc R . .
C17 C 0.38014(7) 0.01566(13) 0.57542(8) 0.0249(3) Uani 1 1 d . . .
H17 H 0.3726 -0.0554 0.5500 0.030 Uiso 1 1 calc R . .
C18 C 0.36692(6) 0.02441(12) 0.64556(8) 0.0211(3) Uani 1 1 d . . .
C19 C 0.37550(7) 0.12725(13) 0.68412(8) 0.0233(3) Uani 1 1 d . . .
H19 H 0.3655 0.1312 0.7322 0.028 Uiso 1 1 calc R . .
C20 C 0.39907(7) 0.22416(12) 0.65039(8) 0.0222(3) Uani 1 1 d . . .
H20 H 0.4045 0.2962 0.6753 0.027 Uiso 1 1 calc R . .
C21 C 0.68166(6) 0.23033(12) 0.57578(8) 0.0214(3) Uani 1 1 d . . .
H21B H 0.7159 0.2884 0.5757 0.026 Uiso 1 1 calc R . .
H21A H 0.6705 0.2087 0.5261 0.026 Uiso 1 1 calc R . .
C22 C 0.70474(8) 0.12132(14) 0.61530(10) 0.0321(4) Uani 1 1 d . . .
H22C H 0.7412 0.0899 0.5931 0.048 Uiso 1 1 calc R . .
H22B H 0.6718 0.0618 0.6138 0.048 Uiso 1 1 calc R . .
H22A H 0.7162 0.1419 0.6645 0.048 Uiso 1 1 calc R . .
O1S O 0.47691(10) 0.8028(2) 0.67712(12) 0.0301(5) Uani 0.50 1 d PD A 1
H1OS H 0.4419 0.8248 0.6604 0.045 Uiso 0.50 1 calc PR A 1
C1S C 0.52577(10) 0.8604(2) 0.63843(11) 0.0388(6) Uani 0.75 1 d PD A 1
H1SA H 0.5454 0.9224 0.6679 0.058 Uiso 0.75 1 calc PR A 1
H1SB H 0.5073 0.8951 0.5948 0.058 Uiso 0.75 1 calc PR A 1
H1SC H 0.5571 0.8021 0.6269 0.058 Uiso 0.75 1 calc PR A 1
O2S O 0.50459(12) 0.9271(2) 0.69812(13) 0.0387(6) Uani 0.50 1 d PD B 2
C2S C 0.5000 1.0118(6) 0.7500 0.059(3) Uani 0.25 2 d SPD . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4306(11) . ?
S1 O3 1.4347(11) . ?
S1 N1 1.6373(12) . ?
S1 C8 1.7424(13) . ?
O1 C11 1.3707(18) . ?
O1 C7 1.3717(16) . ?
O4 C12 1.2274(17) . ?
O5 C12 1.3488(18) . ?
O5 C13 1.4566(18) . ?
O6 N3 1.2363(18) . ?
O7 N3 1.2282(19) . ?
N1 C1 1.4121(17) . ?
N1 C21 1.4774(18) . ?
N2 C11 1.3340(19) . ?
N3 C18 1.4617(19) . ?
C1 C2 1.396(2) . ?
C1 C6 1.407(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.385(2) . ?
C5 C6 1.4062(19) . ?
C6 C7 1.4532(19) . ?
C7 C8 1.3418(19) . ?
C8 C9 1.5078(19) . ?
C9 C10 1.5146(19) . ?
C9 C15 1.5312(19) . ?
C10 C11 1.367(2) . ?
C10 C12 1.451(2) . ?
C13 C14 1.496(2) . ?
C15 C16 1.3901(19) . ?
C15 C20 1.393(2) . ?
C16 C17 1.384(2) . ?
C17 C18 1.381(2) . ?
C18 C19 1.386(2) . ?
C19 C20 1.385(2) . ?
C21 C22 1.517(2) . ?
O1S C1S 1.473(3) . ?
O2S C2S 1.385(5) . ?
C2S O2S 1.385(5) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 117.69(7) . . ?
O2 S1 N1 107.83(6) . . ?
O3 S1 N1 109.76(7) . . ?
O2 S1 C8 109.79(6) . . ?
O3 S1 C8 109.39(7) . . ?
N1 S1 C8 101.07(6) . . ?
C11 O1 C7 118.94(11) . . ?
C12 O5 C13 116.14(11) . . ?
C1 N1 C21 122.20(11) . . ?
C1 N1 S1 116.83(10) . . ?
C21 N1 S1 118.90(9) . . ?
O7 N3 O6 123.34(13) . . ?
O7 N3 C18 118.47(13) . . ?
O6 N3 C18 118.19(13) . . ?
C2 C1 C6 120.08(13) . . ?
C2 C1 N1 121.02(13) . . ?
C6 C1 N1 118.88(12) . . ?
C3 C2 C1 119.73(14) . . ?
C2 C3 C4 120.87(14) . . ?
C5 C4 C3 119.80(14) . . ?
C4 C5 C6 120.46(14) . . ?
C5 C6 C1 119.03(13) . . ?
C5 C6 C7 121.30(13) . . ?
C1 C6 C7 119.67(12) . . ?
C8 C7 O1 121.67(12) . . ?
C8 C7 C6 125.22(13) . . ?
O1 C7 C6 113.11(12) . . ?
C7 C8 C9 125.09(12) . . ?
C7 C8 S1 116.72(10) . . ?
C9 C8 S1 117.76(10) . . ?
C8 C9 C10 108.51(11) . . ?
C8 C9 C15 108.68(11) . . ?
C10 C9 C15 113.38(11) . . ?
C11 C10 C12 118.40(13) . . ?
C11 C10 C9 122.33(12) . . ?
C12 C10 C9 119.27(12) . . ?
N2 C11 C10 127.26(14) . . ?
N2 C11 O1 109.53(13) . . ?
C10 C11 O1 123.19(12) . . ?
O4 C12 O5 121.80(13) . . ?
O4 C12 C10 126.30(14) . . ?
O5 C12 C10 111.90(12) . . ?
O5 C13 C14 106.99(12) . . ?
C16 C15 C20 119.48(13) . . ?
C16 C15 C9 119.64(13) . . ?
C20 C15 C9 120.67(12) . . ?
C17 C16 C15 120.67(14) . . ?
C18 C17 C16 118.32(13) . . ?
C17 C18 C19 122.76(13) . . ?
C17 C18 N3 118.09(13) . . ?
C19 C18 N3 119.13(13) . . ?
C20 C19 C18 117.89(14) . . ?
C19 C20 C15 120.84(13) . . ?
N1 C21 C22 113.67(12) . . ?
O2S C2S O2S 91.9(5) 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C1 167.26(10) . . . . ?
O3 S1 N1 C1 -63.37(12) . . . . ?
C8 S1 N1 C1 52.08(12) . . . . ?
O2 S1 N1 C21 -28.71(13) . . . . ?
O3 S1 N1 C21 100.66(12) . . . . ?
C8 S1 N1 C21 -143.88(11) . . . . ?
C21 N1 C1 C2 -22.3(2) . . . . ?
S1 N1 C1 C2 141.19(12) . . . . ?
C21 N1 C1 C6 156.09(13) . . . . ?
S1 N1 C1 C6 -40.44(17) . . . . ?
C6 C1 C2 C3 -0.6(2) . . . . ?
N1 C1 C2 C3 177.73(14) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 179.67(15) . . . . ?
C2 C1 C6 C5 1.2(2) . . . . ?
N1 C1 C6 C5 -177.14(13) . . . . ?
C2 C1 C6 C7 -178.98(13) . . . . ?
N1 C1 C6 C7 2.6(2) . . . . ?
C11 O1 C7 C8 -0.7(2) . . . . ?
C11 O1 C7 C6 179.54(12) . . . . ?
C5 C6 C7 C8 -163.80(15) . . . . ?
C1 C6 C7 C8 16.4(2) . . . . ?
C5 C6 C7 O1 16.0(2) . . . . ?
C1 C6 C7 O1 -163.82(13) . . . . ?
O1 C7 C8 C9 -4.0(2) . . . . ?
C6 C7 C8 C9 175.79(13) . . . . ?
O1 C7 C8 S1 -176.24(10) . . . . ?
C6 C7 C8 S1 3.5(2) . . . . ?
O2 S1 C8 C7 -147.40(11) . . . . ?
O3 S1 C8 C7 82.04(12) . . . . ?
N1 S1 C8 C7 -33.69(13) . . . . ?
O2 S1 C8 C9 39.73(12) . . . . ?
O3 S1 C8 C9 -90.83(11) . . . . ?
N1 S1 C8 C9 153.44(11) . . . . ?
C7 C8 C9 C10 6.05(19) . . . . ?
S1 C8 C9 C10 178.26(10) . . . . ?
C7 C8 C9 C15 -117.66(15) . . . . ?
S1 C8 C9 C15 54.55(14) . . . . ?
C8 C9 C10 C11 -4.28(19) . . . . ?
C15 C9 C10 C11 116.57(15) . . . . ?
C8 C9 C10 C12 174.58(12) . . . . ?
C15 C9 C10 C12 -64.57(17) . . . . ?
C12 C10 C11 N2 0.6(2) . . . . ?
C9 C10 C11 N2 179.52(14) . . . . ?
C12 C10 C11 O1 -178.32(13) . . . . ?
C9 C10 C11 O1 0.6(2) . . . . ?
C7 O1 C11 N2 -176.79(12) . . . . ?
C7 O1 C11 C10 2.3(2) . . . . ?
C13 O5 C12 O4 0.3(2) . . . . ?
C13 O5 C12 C10 -179.52(12) . . . . ?
C11 C10 C12 O4 -5.0(2) . . . . ?
C9 C10 C12 O4 176.08(14) . . . . ?
C11 C10 C12 O5 174.75(13) . . . . ?
C9 C10 C12 O5 -4.16(18) . . . . ?
C12 O5 C13 C14 178.39(14) . . . . ?
C8 C9 C15 C16 -114.05(14) . . . . ?
C10 C9 C15 C16 125.20(14) . . . . ?
C8 C9 C15 C20 60.54(16) . . . . ?
C10 C9 C15 C20 -60.21(17) . . . . ?
C20 C15 C16 C17 -1.3(2) . . . . ?
C9 C15 C16 C17 173.38(13) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 1.9(2) . . . . ?
C16 C17 C18 N3 -176.03(13) . . . . ?
O7 N3 C18 C17 171.00(13) . . . . ?
O6 N3 C18 C17 -9.39(19) . . . . ?
O7 N3 C18 C19 -7.0(2) . . . . ?
O6 N3 C18 C19 172.63(13) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
N3 C18 C19 C20 177.09(13) . . . . ?
C18 C19 C20 C15 -1.4(2) . . . . ?
C16 C15 C20 C19 2.4(2) . . . . ?
C9 C15 C20 C19 -172.21(13) . . . . ?
C1 N1 C21 C22 92.05(16) . . . . ?
S1 N1 C21 C22 -71.09(15) . . . . ?

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
N2 H2NA O1S 0.86(2) 2.12(2) 2.976(3) 168(2) .
N2 H2NB O4 0.88(2) 2.02(2) 2.692(2) 132.3(18) .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1405512'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H40 N4 O8 S2'
_chemical_formula_weight         684.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   13.1522(7)
_cell_length_b                   23.4963(16)
_cell_length_c                   11.0242(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3406.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4994
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      30.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9588
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur"3
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.1827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33713
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         30.00
_reflns_number_total             9840
_reflns_number_gt                4692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'

_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)+(0.0998P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_number_reflns         9840
_refine_ls_number_parameters     437
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.59253(7) 0.32891(4) 0.28703(8) 0.0652(3) Uani 1 1 d . . .
S2 S 0.79756(9) 0.46777(5) 0.30330(8) 0.0834(4) Uani 1 1 d . . .
O1 O 0.5867(2) 0.40484(13) -0.0272(2) 0.0731(7) Uani 1 1 d . . .
H1 H 0.685(3) 0.4404(18) -0.033(4) 0.067(12) Uiso 1 1 d . . .
O2 O 0.5640(2) 0.37177(14) 0.3764(2) 0.0841(8) Uani 1 1 d . . .
O3 O 0.6647(2) 0.28997(14) 0.3326(3) 0.0856(9) Uani 1 1 d . . .
O4 O 0.7404(2) 0.46057(13) -0.0416(2) 0.0706(7) Uani 1 1 d . . .
O5 O 0.8411(3) 0.42500(18) 0.3780(3) 0.1134(13) Uani 1 1 d . . .
O6 O 0.7120(3) 0.49771(19) 0.3514(3) 0.1200(14) Uani 1 1 d . . .
O7 O 0.9449(5) 0.2310(3) -0.2708(5) 0.184(3) Uani 1 1 d . . .
O8 O 1.0794(4) 0.2569(2) -0.1771(4) 0.153(2) Uani 1 1 d . . .
N1 N 0.4891(2) 0.29507(15) 0.2478(3) 0.0739(9) Uani 1 1 d . . .
N2 N 0.8866(3) 0.5144(2) 0.2726(4) 0.1048(14) Uani 1 1 d . . .
N3 N 0.9872(4) 0.2543(3) -0.1907(4) 0.1165(17) Uani 1 1 d . . .
C1 C 0.4202(3) 0.32159(16) 0.1710(3) 0.0618(9) Uani 1 1 d . . .
C2 C 0.3157(3) 0.3095(2) 0.1784(4) 0.0811(12) Uani 1 1 d . . .
H2 H 0.2915 0.2853 0.2386 0.097 Uiso 1 1 calc R . .
C3 C 0.2499(3) 0.3332(2) 0.0975(5) 0.0940(15) Uani 1 1 d . . .
H3 H 0.1810 0.3247 0.1032 0.113 Uiso 1 1 calc R . .
C4 C 0.2821(4) 0.3688(2) 0.0090(5) 0.0961(15) Uani 1 1 d . . .
H4 H 0.2356 0.3849 -0.0445 0.115 Uiso 1 1 calc R . .
C5 C 0.3853(3) 0.38125(18) -0.0018(4) 0.0726(10) Uani 1 1 d . . .
H5 H 0.4078 0.4044 -0.0647 0.087 Uiso 1 1 calc R . .
C6 C 0.4543(3) 0.35945(14) 0.0804(3) 0.0543(8) Uani 1 1 d . . .
C7 C 0.5616(3) 0.37573(15) 0.0695(3) 0.0553(8) Uani 1 1 d . . .
C8 C 0.6315(2) 0.36152(15) 0.1577(3) 0.0539(8) Uani 1 1 d . . .
C9 C 0.7437(2) 0.37657(16) 0.1578(3) 0.0574(9) Uani 1 1 d . . .
H9 H 0.7697 0.3611 0.2344 0.069 Uiso 1 1 calc R . .
C10 C 0.7691(2) 0.43974(18) 0.1626(3) 0.0591(9) Uani 1 1 d . . .
C11 C 0.7706(3) 0.47629(17) 0.0670(3) 0.0620(9) Uani 1 1 d . . .
C12 C 0.8112(3) 0.53454(17) 0.0776(4) 0.0693(10) Uani 1 1 d . . .
C13 C 0.7944(3) 0.5738(2) -0.0174(4) 0.0836(12) Uani 1 1 d . . .
H13 H 0.7563 0.5625 -0.0843 0.100 Uiso 1 1 calc R . .
C14 C 0.8325(5) 0.6279(3) -0.0135(7) 0.1146(18) Uani 1 1 d . . .
H14 H 0.8198 0.6532 -0.0766 0.138 Uiso 1 1 calc R . .
C15 C 0.8892(6) 0.6445(3) 0.0835(8) 0.158(3) Uani 1 1 d . . .
H15 H 0.9167 0.6809 0.0859 0.190 Uiso 1 1 calc R . .
C16 C 0.9057(6) 0.6081(3) 0.1763(6) 0.147(3) Uani 1 1 d . . .
H16 H 0.9435 0.6205 0.2426 0.177 Uiso 1 1 calc R . .
C17 C 0.8678(4) 0.5522(2) 0.1762(4) 0.0986(16) Uani 1 1 d . . .
C18 C 0.8057(3) 0.34613(16) 0.0587(3) 0.0602(9) Uani 1 1 d . . .
C19 C 0.7623(3) 0.30750(19) -0.0202(3) 0.0709(10) Uani 1 1 d . . .
H19 H 0.6925 0.3010 -0.0174 0.085 Uiso 1 1 calc R . .
C20 C 0.8211(4) 0.2784(2) -0.1031(4) 0.0853(13) Uani 1 1 d . . .
H20 H 0.7916 0.2532 -0.1579 0.102 Uiso 1 1 calc R . .
C21 C 0.9249(3) 0.2875(2) -0.1027(4) 0.0801(13) Uani 1 1 d . . .
C22 C 0.9688(3) 0.3243(3) -0.0274(5) 0.1056(18) Uani 1 1 d . . .
H22 H 1.0389 0.3292 -0.0281 0.127 Uiso 1 1 calc R . .
C23 C 0.9090(3) 0.3551(2) 0.0519(4) 0.0870(13) Uani 1 1 d . . .
H23 H 0.9390 0.3823 0.1015 0.104 Uiso 1 1 calc R . .
C24 C 0.4655(5) 0.2412(3) 0.3125(5) 0.1124(17) Uani 1 1 d D . .
H24A H 0.5273 0.2194 0.3235 0.135 Uiso 1 1 calc R . .
H24B H 0.4187 0.2187 0.2644 0.135 Uiso 1 1 calc R . .
C25 C 0.4182(5) 0.2542(4) 0.4356(6) 0.154(3) Uani 1 1 d D . .
H25A H 0.3858 0.2206 0.4666 0.232 Uiso 1 1 calc R . .
H25B H 0.3686 0.2840 0.4268 0.232 Uiso 1 1 calc R . .
H25C H 0.4703 0.2663 0.4909 0.232 Uiso 1 1 calc R . .
C26 C 0.9917(6) 0.5072(4) 0.3222(6) 0.171(4) Uani 1 1 d D . .
H26A H 0.9897 0.4814 0.3908 0.205 Uiso 1 1 calc R . .
H26B H 1.0166 0.5437 0.3507 0.205 Uiso 1 1 calc R . .
C27 C 1.0650(6) 0.4836(5) 0.2255(9) 0.205(5) Uani 1 1 d D . .
H27A H 1.1338 0.4876 0.2533 0.307 Uiso 1 1 calc R . .
H27B H 1.0565 0.5044 0.1512 0.307 Uiso 1 1 calc R . .
H27C H 1.0505 0.4441 0.2117 0.307 Uiso 1 1 calc R . .
N1S N 0.6097(3) 0.42351(16) 0.6072(3) 0.0764(9) Uani 1 1 d . . .
H1NS H 0.615(3) 0.4116(18) 0.520(4) 0.081(12) Uiso 1 1 d . . .
C1S C 0.5320(3) 0.3890(3) 0.6704(5) 0.0979(15) Uani 1 1 d D . .
H1SA H 0.5371 0.3960 0.7569 0.117 Uiso 1 1 calc R . .
H1SB H 0.5466 0.3490 0.6567 0.117 Uiso 1 1 calc R . .
C2S C 0.4232(4) 0.4012(4) 0.6296(7) 0.153(3) Uani 1 1 d D . .
H2SA H 0.3818 0.3682 0.6435 0.230 Uiso 1 1 calc R . .
H2SB H 0.4229 0.4104 0.5448 0.230 Uiso 1 1 calc R . .
H2SC H 0.3966 0.4327 0.6750 0.230 Uiso 1 1 calc R . .
C3S C 0.5859(6) 0.4860(2) 0.6113(4) 0.127(2) Uani 1 1 d D . .
H3SA H 0.5241 0.4929 0.5655 0.153 Uiso 1 1 calc R . .
H3SB H 0.6405 0.5067 0.5719 0.153 Uiso 1 1 calc R . .
C4S C 0.5719(6) 0.5096(2) 0.7406(4) 0.133(3) Uani 1 1 d D . .
H4SA H 0.5205 0.5386 0.7400 0.199 Uiso 1 1 calc R . .
H4SB H 0.6349 0.5255 0.7684 0.199 Uiso 1 1 calc R . .
H4SC H 0.5516 0.4793 0.7939 0.199 Uiso 1 1 calc R . .
C5S C 0.7134(4) 0.4110(2) 0.6495(4) 0.0994(16) Uani 1 1 d D . .
H5SA H 0.7168 0.4174 0.7363 0.119 Uiso 1 1 calc R . .
H5SB H 0.7604 0.4371 0.6108 0.119 Uiso 1 1 calc R . .
C6S C 0.7469(4) 0.3503(3) 0.6227(6) 0.127(2) Uani 1 1 d D . .
H6SA H 0.8169 0.3456 0.6454 0.190 Uiso 1 1 calc R . .
H6SB H 0.7393 0.3427 0.5376 0.190 Uiso 1 1 calc R . .
H6SC H 0.7056 0.3242 0.6683 0.190 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
S1 O3 1.411(3) . ?
S1 O2 1.458(3) . ?
S1 N1 1.634(3) . ?
S1 C8 1.698(3) . ?
S2 O5 1.420(4) . ?
S2 O6 1.429(4) . ?
S2 N2 1.639(4) . ?
S2 C10 1.726(3) . ?
O1 C7 1.309(4) . ?
O4 C11 1.314(4) . ?
O7 N3 1.179(7) . ?
O8 N3 1.224(7) . ?
N1 C1 1.388(5) . ?
N1 C24 1.485(6) . ?
N2 C17 1.407(7) . ?
N2 C26 1.496(9) . ?
N3 C21 1.490(6) . ?
C1 C2 1.406(6) . ?
C1 C6 1.410(5) . ?
C2 C3 1.363(7) . ?
C3 C4 1.353(7) . ?
C4 C5 1.393(7) . ?
C5 C6 1.382(5) . ?
C6 C7 1.466(5) . ?
C7 C8 1.379(4) . ?
C8 C9 1.518(5) . ?
C9 C10 1.522(6) . ?
C9 C18 1.540(5) . ?
C10 C11 1.360(5) . ?
C11 C12 1.474(6) . ?
C12 C17 1.381(6) . ?
C12 C13 1.413(6) . ?
C13 C14 1.368(7) . ?
C14 C15 1.361(10) . ?
C15 C16 1.350(10) . ?
C16 C17 1.405(8) . ?
C18 C23 1.376(5) . ?
C18 C19 1.381(5) . ?
C19 C20 1.379(6) . ?
C20 C21 1.382(7) . ?
C21 C22 1.330(7) . ?
C22 C23 1.381(7) . ?
C24 C25 1.524(5) . ?
C26 C27 1.542(5) . ?
N1S C5S 1.472(6) . ?
N1S C1S 1.479(6) . ?
N1S C3S 1.501(7) . ?
C1S C2S 1.527(4) . ?
C3S C4S 1.540(4) . ?
C5S C6S 1.521(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 112.37(19) . . ?
O3 S1 N1 109.82(18) . . ?
O2 S1 N1 107.49(18) . . ?
O3 S1 C8 112.86(17) . . ?
O2 S1 C8 109.48(18) . . ?
N1 S1 C8 104.38(16) . . ?
O5 S2 O6 116.8(3) . . ?
O5 S2 N2 107.8(2) . . ?
O6 S2 N2 108.0(3) . . ?
O5 S2 C10 109.8(2) . . ?
O6 S2 C10 110.5(2) . . ?
N2 S2 C10 103.0(2) . . ?
C1 N1 C24 122.6(3) . . ?
C1 N1 S1 119.1(3) . . ?
C24 N1 S1 117.5(3) . . ?
C17 N2 C26 120.6(4) . . ?
C17 N2 S2 116.9(3) . . ?
C26 N2 S2 120.6(4) . . ?
O7 N3 O8 125.6(5) . . ?
O7 N3 C21 118.2(5) . . ?
O8 N3 C21 116.0(6) . . ?
N1 C1 C2 120.8(4) . . ?
N1 C1 C6 120.5(3) . . ?
C2 C1 C6 118.7(3) . . ?
C3 C2 C1 120.0(4) . . ?
C4 C3 C2 121.7(4) . . ?
C3 C4 C5 119.8(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 118.8(3) . . ?
C1 C6 C7 121.9(3) . . ?
O1 C7 C8 122.1(3) . . ?
O1 C7 C6 116.5(3) . . ?
C8 C7 C6 121.4(3) . . ?
C7 C8 C9 126.4(3) . . ?
C7 C8 S1 120.0(3) . . ?
C9 C8 S1 113.4(2) . . ?
C8 C9 C10 116.1(3) . . ?
C8 C9 C18 114.0(3) . . ?
C10 C9 C18 111.2(3) . . ?
C11 C10 C9 126.3(3) . . ?
C11 C10 S2 116.9(3) . . ?
C9 C10 S2 116.8(2) . . ?
O4 C11 C10 121.6(4) . . ?
O4 C11 C12 116.3(3) . . ?
C10 C11 C12 122.0(3) . . ?
C17 C12 C13 118.1(4) . . ?
C17 C12 C11 122.5(4) . . ?
C13 C12 C11 119.4(4) . . ?
C14 C13 C12 121.7(5) . . ?
C15 C14 C13 119.5(6) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 122.2(6) . . ?
C12 C17 C16 118.3(5) . . ?
C12 C17 N2 119.9(4) . . ?
C16 C17 N2 121.8(5) . . ?
C23 C18 C19 118.3(4) . . ?
C23 C18 C9 119.4(3) . . ?
C19 C18 C9 122.2(3) . . ?
C20 C19 C18 120.7(4) . . ?
C19 C20 C21 118.4(4) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 N3 120.6(4) . . ?
C20 C21 N3 117.4(5) . . ?
C21 C22 C23 119.2(4) . . ?
C18 C23 C22 121.1(5) . . ?
N1 C24 C25 110.0(5) . . ?
N2 C26 C27 111.5(5) . . ?
C5S N1S C1S 112.4(4) . . ?
C5S N1S C3S 112.3(5) . . ?
C1S N1S C3S 112.2(4) . . ?
N1S C1S C2S 113.9(5) . . ?
N1S C3S C4S 113.9(4) . . ?
N1S C5S C6S 113.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 N1 C1 -162.2(3) . . . . ?
O2 S1 N1 C1 75.3(3) . . . . ?
C8 S1 N1 C1 -41.0(4) . . . . ?
O3 S1 N1 C24 27.7(4) . . . . ?
O2 S1 N1 C24 -94.8(4) . . . . ?
C8 S1 N1 C24 148.9(4) . . . . ?
O5 S2 N2 C17 164.3(4) . . . . ?
O6 S2 N2 C17 -68.6(5) . . . . ?
C10 S2 N2 C17 48.3(5) . . . . ?
O5 S2 N2 C26 -0.3(6) . . . . ?
O6 S2 N2 C26 126.8(5) . . . . ?
C10 S2 N2 C26 -116.3(5) . . . . ?
C24 N1 C1 C2 19.9(6) . . . . ?
S1 N1 C1 C2 -149.6(3) . . . . ?
C24 N1 C1 C6 -157.4(4) . . . . ?
S1 N1 C1 C6 33.0(5) . . . . ?
N1 C1 C2 C3 -175.9(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 -2.7(7) . . . . ?
C4 C5 C6 C1 3.9(6) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
N1 C1 C6 C5 174.2(4) . . . . ?
C2 C1 C6 C5 -3.2(5) . . . . ?
N1 C1 C6 C7 -4.8(5) . . . . ?
C2 C1 C6 C7 177.8(3) . . . . ?
C5 C6 C7 O1 -7.9(5) . . . . ?
C1 C6 C7 O1 171.1(3) . . . . ?
C5 C6 C7 C8 171.3(3) . . . . ?
C1 C6 C7 C8 -9.7(5) . . . . ?
O1 C7 C8 C9 0.2(6) . . . . ?
C6 C7 C8 C9 -179.0(3) . . . . ?
O1 C7 C8 S1 174.5(3) . . . . ?
C6 C7 C8 S1 -4.7(5) . . . . ?
O3 S1 C8 C7 146.1(3) . . . . ?
O2 S1 C8 C7 -87.9(3) . . . . ?
N1 S1 C8 C7 26.9(3) . . . . ?
O3 S1 C8 C9 -38.9(3) . . . . ?
O2 S1 C8 C9 87.1(3) . . . . ?
N1 S1 C8 C9 -158.1(3) . . . . ?
C7 C8 C9 C10 63.2(4) . . . . ?
S1 C8 C9 C10 -111.5(3) . . . . ?
C7 C8 C9 C18 -68.0(5) . . . . ?
S1 C8 C9 C18 117.3(3) . . . . ?
C8 C9 C10 C11 -82.0(4) . . . . ?
C18 C9 C10 C11 50.5(4) . . . . ?
C8 C9 C10 S2 97.3(3) . . . . ?
C18 C9 C10 S2 -130.2(2) . . . . ?
O5 S2 C10 C11 -151.5(3) . . . . ?
O6 S2 C10 C11 78.2(3) . . . . ?
N2 S2 C10 C11 -37.0(4) . . . . ?
O5 S2 C10 C9 29.1(3) . . . . ?
O6 S2 C10 C9 -101.2(3) . . . . ?
N2 S2 C10 C9 143.6(3) . . . . ?
C9 C10 C11 O4 6.1(6) . . . . ?
S2 C10 C11 O4 -173.2(3) . . . . ?
C9 C10 C11 C12 -170.4(3) . . . . ?
S2 C10 C11 C12 10.2(5) . . . . ?
O4 C11 C12 C17 -163.8(4) . . . . ?
C10 C11 C12 C17 13.0(6) . . . . ?
O4 C11 C12 C13 14.5(5) . . . . ?
C10 C11 C12 C13 -168.7(4) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C11 C12 C13 C14 -178.4(4) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C13 C14 C15 C16 -1.5(13) . . . . ?
C14 C15 C16 C17 1.3(15) . . . . ?
C13 C12 C17 C16 -0.2(8) . . . . ?
C11 C12 C17 C16 178.1(6) . . . . ?
C13 C12 C17 N2 -179.8(4) . . . . ?
C11 C12 C17 N2 -1.5(7) . . . . ?
C15 C16 C17 C12 -0.5(12) . . . . ?
C15 C16 C17 N2 179.1(8) . . . . ?
C26 N2 C17 C12 131.8(6) . . . . ?
S2 N2 C17 C12 -32.8(7) . . . . ?
C26 N2 C17 C16 -47.8(9) . . . . ?
S2 N2 C17 C16 147.6(6) . . . . ?
C8 C9 C18 C23 -178.1(4) . . . . ?
C10 C9 C18 C23 48.3(4) . . . . ?
C8 C9 C18 C19 -1.7(5) . . . . ?
C10 C9 C18 C19 -135.3(4) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
C9 C18 C19 C20 -176.0(4) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C19 C20 C21 C22 -1.7(7) . . . . ?
C19 C20 C21 N3 178.3(4) . . . . ?
O7 N3 C21 C22 -165.3(7) . . . . ?
O8 N3 C21 C22 10.1(7) . . . . ?
O7 N3 C21 C20 14.7(8) . . . . ?
O8 N3 C21 C20 -169.9(5) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
N3 C21 C22 C23 179.0(5) . . . . ?
C19 C18 C23 C22 -3.2(7) . . . . ?
C9 C18 C23 C22 173.3(4) . . . . ?
C21 C22 C23 C18 3.5(8) . . . . ?
C1 N1 C24 C25 -90.2(6) . . . . ?
S1 N1 C24 C25 79.5(5) . . . . ?
C17 N2 C26 C27 -62.3(9) . . . . ?
S2 N2 C26 C27 101.7(7) . . . . ?
C5S N1S C1S C2S 179.5(5) . . . . ?
C3S N1S C1S C2S 51.7(6) . . . . ?
C5S N1S C3S C4S -71.8(8) . . . . ?
C1S N1S C3S C4S 56.0(8) . . . . ?
C1S N1S C5S C6S 63.9(5) . . . . ?
C3S N1S C5S C6S -168.4(4) . . . . ?

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
O4 H1 O1 0.87(4) 1.54(5) 2.413(4) 177(4) .
N1S H1NS O2 1.01(5) 1.95(5) 2.883(4) 152(4) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
