# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058214'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H42 Cl2 N4 O8 S2'
_chemical_formula_weight         1033.96

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   17.4889(14)
_cell_length_b                   17.3814(11)
_cell_length_c                   8.2889(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.779(8)
_cell_angle_gamma                90.00
_cell_volume                     2483.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1616
_cell_measurement_theta_min      3.3170
_cell_measurement_theta_max      19.3810

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30753
_diffrn_reflns_av_R_equivalents  0.1996
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4528
_reflns_number_gt                1906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED (Oxford, 2011)'
_computing_cell_refinement       'CrysAlis RED (Oxford, 2011)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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)+(0.0541P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4528
_refine_ls_number_parameters     324
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.979
_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
C1 C 0.8537(4) 0.1239(4) -0.0060(9) 0.098(3) Uani 1 1 d . . .
H1A H 0.8606 0.0696 -0.0184 0.148 Uiso 1 1 calc R . .
H1B H 0.8447 0.1345 0.1029 0.148 Uiso 1 1 calc R . .
H1C H 0.8996 0.1505 -0.0244 0.148 Uiso 1 1 calc R . .
C2 C 0.7703(4) 0.2260(4) -0.1251(8) 0.0603(18) Uani 1 1 d . . .
C3 C 0.8154(4) 0.2810(4) -0.0298(7) 0.0617(18) Uani 1 1 d . . .
H3 H 0.8604 0.2667 0.0407 0.074 Uiso 1 1 calc R . .
C4 C 0.7918(4) 0.3580(3) -0.0422(8) 0.0599(18) Uani 1 1 d . . .
H4 H 0.8209 0.3950 0.0223 0.072 Uiso 1 1 calc R . .
C5 C 0.7263(4) 0.3798(4) -0.1486(7) 0.0510(16) Uani 1 1 d . . .
C6 C 0.6829(4) 0.3244(4) -0.2434(8) 0.0673(19) Uani 1 1 d . . .
H6 H 0.6388 0.3386 -0.3167 0.081 Uiso 1 1 calc R . .
C7 C 0.7050(4) 0.2484(4) -0.2291(9) 0.077(2) Uani 1 1 d . . .
H7 H 0.6748 0.2115 -0.2916 0.092 Uiso 1 1 calc R . .
C8 C 0.7535(4) 0.5173(3) -0.1917(6) 0.0457(15) Uani 1 1 d . . .
C9 C 0.6310(4) 0.4812(4) -0.1240(7) 0.0571(17) Uani 1 1 d . . .
C10 C 0.6246(3) 0.5665(3) -0.1324(7) 0.0502(16) Uani 1 1 d . . .
C11 C 0.8698(3) 0.5707(3) -0.2228(8) 0.0478(15) Uani 1 1 d U . .
C12 C 0.8634(4) 0.6112(4) -0.3654(8) 0.0654(19) Uani 1 1 d U . .
H12 H 0.8253 0.5982 -0.4536 0.078 Uiso 1 1 calc R . .
C13 C 0.9134(4) 0.6717(4) -0.3791(9) 0.080(2) Uani 1 1 d U . .
H13 H 0.9084 0.6996 -0.4761 0.097 Uiso 1 1 calc R . .
C14 C 0.9701(5) 0.6904(4) -0.2507(11) 0.085(2) Uani 1 1 d U . .
H14 H 1.0042 0.7303 -0.2617 0.102 Uiso 1 1 calc R . .
C15 C 0.9774(4) 0.6508(4) -0.1050(9) 0.070(2) Uani 1 1 d U . .
H15 H 1.0159 0.6640 -0.0177 0.084 Uiso 1 1 calc R . .
C16 C 0.9264(4) 0.5906(3) -0.0900(7) 0.0522(16) Uani 1 1 d U . .
C17 C 0.5652(4) 0.6047(4) -0.0862(8) 0.0585(19) Uani 1 1 d . . .
C18 C 0.5570(3) 0.6858(4) -0.0783(7) 0.0495(16) Uani 1 1 d . . .
C19 C 0.5062(4) 0.7328(4) -0.0218(7) 0.0623(18) Uani 1 1 d . . .
H19 H 0.4627 0.7180 0.0213 0.075 Uiso 1 1 calc R . .
C20 C 0.5319(4) 0.8090(4) -0.0410(7) 0.0620(18) Uani 1 1 d . . .
H20 H 0.5085 0.8538 -0.0120 0.074 Uiso 1 1 calc R . .
C21 C 0.5962(4) 0.8047(3) -0.1090(7) 0.0499(16) Uani 1 1 d . . .
C22 C 0.6522(4) 0.8576(4) -0.1623(6) 0.0504(16) Uani 1 1 d . . .
C23 C 0.6495(4) 0.9381(4) -0.1561(7) 0.0591(18) Uani 1 1 d . . .
C24 C 0.7041(4) 0.9842(4) -0.2108(7) 0.0673(19) Uani 1 1 d . . .
H24 H 0.7004 1.0374 -0.2046 0.081 Uiso 1 1 calc R . .
C25 C 0.7633(4) 0.9518(4) -0.2736(8) 0.074(2) Uani 1 1 d . . .
H25 H 0.8004 0.9829 -0.3091 0.089 Uiso 1 1 calc R . .
C26 C 0.7685(4) 0.8721(4) -0.2851(7) 0.070(2) Uani 1 1 d . . .
H26 H 0.8086 0.8499 -0.3297 0.084 Uiso 1 1 calc R . .
C27 C 0.7141(4) 0.8265(4) -0.2301(7) 0.0590(18) Uani 1 1 d . . .
H27 H 0.7183 0.7733 -0.2379 0.071 Uiso 1 1 calc R . .
C28 C 0.9816(4) 0.5687(4) 0.1945(7) 0.086(2) Uani 1 1 d U . .
H28A H 0.9753 0.5344 0.2821 0.129 Uiso 1 1 calc R . .
H28B H 0.9726 0.6206 0.2260 0.129 Uiso 1 1 calc R . .
H28C H 1.0333 0.5642 0.1714 0.129 Uiso 1 1 calc R . .
N1 N 0.7023(3) 0.4584(3) -0.1607(5) 0.0501(13) Uani 1 1 d . . .
N2 N 0.8231(3) 0.5058(3) -0.2049(6) 0.0540(14) Uani 1 1 d . . .
O1 O 0.7892(3) 0.1493(3) -0.1210(6) 0.0843(15) Uani 1 1 d . . .
O2 O 0.5840(2) 0.4371(2) -0.0854(5) 0.0735(14) Uani 1 1 d . . .
O3 O 0.6123(2) 0.7288(2) -0.1341(4) 0.0530(11) Uani 1 1 d . . .
O4 O 0.9268(2) 0.5489(2) 0.0506(5) 0.0686(12) Uiso 1 1 d . . .
S1 S 0.70576(9) 0.60710(9) -0.19773(18) 0.0524(5) Uani 1 1 d . . .
Cl1 Cl 0.57708(11) 0.98475(10) -0.0761(2) 0.0892(7) Uani 1 1 d . . .
H17 H 0.531(3) 0.574(3) -0.063(5) 0.040(16) 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
C1 O1 1.419(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.372(7) . ?
C2 C7 1.366(8) . ?
C2 C3 1.397(8) . ?
C3 C4 1.399(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 N1 1.427(7) . ?
C6 C7 1.377(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.255(6) . ?
C8 N1 1.413(7) . ?
C8 S1 1.767(6) . ?
C9 O2 1.206(6) . ?
C9 N1 1.392(7) . ?
C9 C10 1.487(8) . ?
C10 C17 1.341(8) . ?
C10 S1 1.752(6) . ?
C11 C12 1.363(7) . ?
C11 C16 1.393(7) . ?
C11 N2 1.416(7) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(8) . ?
C15 H15 0.9300 . ?
C16 O4 1.371(6) . ?
C17 C18 1.419(8) . ?
C17 H17 0.85(5) . ?
C18 C19 1.348(7) . ?
C18 O3 1.364(6) . ?
C19 C20 1.417(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.344(7) . ?
C20 H20 0.9300 . ?
C21 O3 1.371(6) . ?
C21 C22 1.466(8) . ?
C22 C23 1.400(8) . ?
C22 C27 1.410(7) . ?
C23 C24 1.381(8) . ?
C23 Cl1 1.729(6) . ?
C24 C25 1.357(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O4 1.439(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 117.7(7) . . ?
O1 C2 C3 122.7(6) . . ?
C7 C2 C3 119.6(6) . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 N1 120.7(6) . . ?
C6 C5 N1 119.9(6) . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 121.4(7) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N2 C8 N1 123.6(5) . . ?
N2 C8 S1 126.8(5) . . ?
N1 C8 S1 109.5(4) . . ?
O2 C9 N1 123.5(6) . . ?
O2 C9 C10 126.7(6) . . ?
N1 C9 C10 109.7(5) . . ?
C17 C10 C9 122.4(6) . . ?
C17 C10 S1 126.5(5) . . ?
C9 C10 S1 110.9(4) . . ?
C12 C11 C16 120.0(6) . . ?
C12 C11 N2 122.6(6) . . ?
C16 C11 N2 117.4(6) . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.2(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
O4 C16 C11 116.2(6) . . ?
O4 C16 C15 124.2(6) . . ?
C11 C16 C15 119.7(6) . . ?
C10 C17 C18 126.4(6) . . ?
C10 C17 H17 111(3) . . ?
C18 C17 H17 123(4) . . ?
C19 C18 O3 109.5(6) . . ?
C19 C18 C17 134.0(6) . . ?
O3 C18 C17 116.5(5) . . ?
C18 C19 C20 106.7(6) . . ?
C18 C19 H19 126.7 . . ?
C20 C19 H19 126.7 . . ?
C21 C20 C19 107.4(6) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
C20 C21 O3 109.0(5) . . ?
C20 C21 C22 137.8(6) . . ?
O3 C21 C22 113.2(5) . . ?
C23 C22 C27 115.6(6) . . ?
C23 C22 C21 126.0(6) . . ?
C27 C22 C21 118.4(6) . . ?
C24 C23 C22 122.5(6) . . ?
C24 C23 Cl1 116.5(6) . . ?
C22 C23 Cl1 121.0(5) . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C22 122.1(6) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 N1 C8 116.9(5) . . ?
C9 N1 C5 121.4(5) . . ?
C8 N1 C5 121.3(5) . . ?
C8 N2 C11 117.9(5) . . ?
C2 O1 C1 118.6(5) . . ?
C18 O3 C21 107.5(4) . . ?
C16 O4 C28 119.0(5) . . ?
C10 S1 C8 92.3(3) . . ?

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
O1 C2 C3 C4 179.8(6) . . . . ?
C7 C2 C3 C4 0.7(10) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 N1 179.9(5) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
N1 C5 C6 C7 -178.6(6) . . . . ?
O1 C2 C7 C6 -178.5(6) . . . . ?
C3 C2 C7 C6 0.6(11) . . . . ?
C5 C6 C7 C2 -1.4(10) . . . . ?
O2 C9 C10 C17 4.3(11) . . . . ?
N1 C9 C10 C17 -172.9(6) . . . . ?
O2 C9 C10 S1 -179.0(6) . . . . ?
N1 C9 C10 S1 3.8(6) . . . . ?
C16 C11 C12 C13 0.7(9) . . . . ?
N2 C11 C12 C13 -176.5(6) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C13 C14 C15 C16 0.4(11) . . . . ?
C12 C11 C16 O4 177.5(5) . . . . ?
N2 C11 C16 O4 -5.2(8) . . . . ?
C12 C11 C16 C15 -1.6(9) . . . . ?
N2 C11 C16 C15 175.7(5) . . . . ?
C14 C15 C16 O4 -177.9(6) . . . . ?
C14 C15 C16 C11 1.1(9) . . . . ?
C9 C10 C17 C18 175.0(6) . . . . ?
S1 C10 C17 C18 -1.2(10) . . . . ?
C10 C17 C18 C19 -172.8(7) . . . . ?
C10 C17 C18 O3 4.9(10) . . . . ?
O3 C18 C19 C20 -1.0(7) . . . . ?
C17 C18 C19 C20 176.9(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C20 C21 O3 0.2(7) . . . . ?
C19 C20 C21 C22 -180.0(7) . . . . ?
C20 C21 C22 C23 -1.7(11) . . . . ?
O3 C21 C22 C23 178.1(5) . . . . ?
C20 C21 C22 C27 179.9(7) . . . . ?
O3 C21 C22 C27 -0.2(7) . . . . ?
C27 C22 C23 C24 -0.7(9) . . . . ?
C21 C22 C23 C24 -179.2(6) . . . . ?
C27 C22 C23 Cl1 -180.0(4) . . . . ?
C21 C22 C23 Cl1 1.6(9) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
Cl1 C23 C24 C25 179.3(5) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C25 C26 C27 C22 0.3(10) . . . . ?
C23 C22 C27 C26 0.6(9) . . . . ?
C21 C22 C27 C26 179.1(5) . . . . ?
O2 C9 N1 C8 -175.3(6) . . . . ?
C10 C9 N1 C8 2.0(7) . . . . ?
O2 C9 N1 C5 -2.5(9) . . . . ?
C10 C9 N1 C5 174.8(5) . . . . ?
N2 C8 N1 C9 170.3(5) . . . . ?
S1 C8 N1 C9 -6.8(6) . . . . ?
N2 C8 N1 C5 -2.5(8) . . . . ?
S1 C8 N1 C5 -179.6(4) . . . . ?
C4 C5 N1 C9 -118.8(6) . . . . ?
C6 C5 N1 C9 60.6(8) . . . . ?
C4 C5 N1 C8 53.7(7) . . . . ?
C6 C5 N1 C8 -126.9(6) . . . . ?
N1 C8 N2 C11 -175.0(5) . . . . ?
S1 C8 N2 C11 1.6(8) . . . . ?
C12 C11 N2 C8 -74.7(8) . . . . ?
C16 C11 N2 C8 108.1(6) . . . . ?
C7 C2 O1 C1 -175.7(6) . . . . ?
C3 C2 O1 C1 5.2(9) . . . . ?
C19 C18 O3 C21 1.1(6) . . . . ?
C17 C18 O3 C21 -177.2(5) . . . . ?
C20 C21 O3 C18 -0.8(6) . . . . ?
C22 C21 O3 C18 179.4(5) . . . . ?
C11 C16 O4 C28 -177.4(5) . . . . ?
C15 C16 O4 C28 1.7(8) . . . . ?
C17 C10 S1 C8 170.1(6) . . . . ?
C9 C10 S1 C8 -6.4(5) . . . . ?
N2 C8 S1 C10 -169.5(5) . . . . ?
N1 C8 S1 C10 7.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
