# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1543839'
_audit_update_record             
;
2017-04-13 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 N2 O6 S2'
_chemical_formula_weight         582.71

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   46.394(10)
_cell_length_b                   11.499(3)
_cell_length_c                   11.4990(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.350(3)
_cell_angle_gamma                90
_cell_volume                     5943(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3411
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      21.79

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14395
_diffrn_reflns_av_unetI/netI     0.1660
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.906
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measured_fraction_theta_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_point_group_measured_fraction_full 0.768
_reflns_number_total             4136
_reflns_number_gt                1865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0425P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4136
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
S2 S 0.87955(3) 0.28521(11) 0.93236(14) 0.0590(4) Uani 1 1 d . . . . .
S1 S 0.78009(4) 0.95803(13) 1.55142(14) 0.0643(5) Uani 1 1 d . . . . .
O4 O 0.92403(8) 0.3764(3) 0.4607(3) 0.0594(10) Uani 1 1 d . . . . .
O5 O 0.99663(9) -0.2292(3) 1.0005(4) 0.0660(11) Uani 1 1 d . . . . .
O3 O 0.79079(10) 0.8616(4) 1.6325(3) 0.0794(13) Uani 1 1 d . . . . .
O1 O 0.75544(10) 1.0186(4) 1.5806(5) 0.0978(16) Uani 1 1 d . . . . .
N3 N 0.91096(11) 0.1165(4) 0.8532(4) 0.0634(13) Uani 1 1 d . . . . .
N4 N 0.78587(9) 0.6663(3) 1.2112(4) 0.0465(10) Uani 1 1 d . . . . .
C16 C 0.88883(12) 0.2037(4) 0.6589(5) 0.0563(14) Uani 1 1 d . . . . .
H16 H 0.8705 0.1724 0.6610 0.068 Uiso 1 1 calc R U . . .
C18 C 0.91896(12) 0.3114(4) 0.5528(4) 0.0444(12) Uani 1 1 d . . . . .
C12 C 0.86452(11) 0.1280(5) 1.0632(5) 0.0567(15) Uani 1 1 d . . . . .
H12 H 0.8562 0.0904 1.1188 0.068 Uiso 1 1 calc R U . . .
C11 C 0.86108(10) 0.2439(5) 1.0400(5) 0.0472(12) Uani 1 1 d . . . . .
C20 C 0.94044(13) 0.2290(5) 0.7437(5) 0.0548(14) Uani 1 1 d . . . . .
H20 H 0.9573 0.2135 0.8049 0.066 Uiso 1 1 calc R U . . .
C15 C 0.91318(12) 0.1863(4) 0.7526(4) 0.0482(13) Uani 1 1 d . . . . .
C17 C 0.89180(13) 0.2691(5) 0.5597(5) 0.0577(14) Uani 1 1 d . . . . .
H17 H 0.8751 0.2841 0.4977 0.069 Uiso 1 1 calc R U . . .
C1 C 0.76460(15) 0.8933(5) 1.4121(5) 0.0762(19) Uani 1 1 d . . . . .
H1A H 0.7470 0.8507 1.4178 0.091 Uiso 1 1 calc R U . . .
H1B H 0.7583 0.9545 1.3532 0.091 Uiso 1 1 calc R U . . .
C29 C 1.00179(16) -0.3118(6) 0.9159(6) 0.0803(19) Uani 1 1 d . . . . .
H29A H 1.0053 -0.2722 0.8462 0.096 Uiso 1 1 calc R U . . .
H29B H 0.9846 -0.3618 0.8898 0.096 Uiso 1 1 calc R U . . .
C26 C 0.97477(12) -0.1473(4) 0.9585(5) 0.0520(13) Uani 1 1 d . . . . .
C10 C 0.84397(10) 0.3219(4) 1.0936(4) 0.0467(12) Uani 1 1 d . . . . .
H10 H 0.8353 0.2911 1.1516 0.056 Uiso 1 1 calc R U . . .
C7 C 0.81027(11) 0.4834(4) 1.2193(5) 0.0500(13) Uani 1 1 d . . . . .
H7 H 0.8147 0.4113 1.2559 0.060 Uiso 1 1 calc R U . . .
C6 C 0.82155(10) 0.5142(4) 1.1211(5) 0.0484(13) Uani 1 1 d . . . . .
C9 C 0.83927(11) 0.4354(4) 1.0679(5) 0.0479(12) Uani 1 1 d . . . . .
H9 H 0.8482 0.4665 1.0107 0.057 Uiso 1 1 calc R U . . .
C8 C 0.79254(12) 0.5608(4) 1.2614(5) 0.0509(13) Uani 1 1 d . . . . .
H8 H 0.7850 0.5396 1.3262 0.061 Uiso 1 1 calc R U . . .
C21 C 0.90108(13) 0.3862(5) 0.3535(5) 0.0617(15) Uani 1 1 d . . . . .
H21A H 0.8841 0.4266 0.3690 0.074 Uiso 1 1 calc R U . . .
H21B H 0.8947 0.3098 0.3216 0.074 Uiso 1 1 calc R U . . .
C3 C 0.76666(13) 0.7467(5) 1.2597(5) 0.0648(16) Uani 1 1 d . . . . .
H3A H 0.7512 0.7027 1.2830 0.078 Uiso 1 1 calc R U . . .
H3B H 0.7572 0.8016 1.1979 0.078 Uiso 1 1 calc R U . . .
C22 C 0.91376(15) 0.4540(6) 0.2657(6) 0.082(2) Uani 1 1 d . . . . .
H22A H 0.9196 0.5300 0.2976 0.124 Uiso 1 1 calc R U . . .
H22B H 0.8990 0.4612 0.1910 0.124 Uiso 1 1 calc R U . . .
H22C H 0.9308 0.4140 0.2524 0.124 Uiso 1 1 calc R U . . .
C19 C 0.94327(12) 0.2933(4) 0.6475(5) 0.0527(13) Uani 1 1 d . . . . .
H19 H 0.9616 0.3249 0.6459 0.063 Uiso 1 1 calc R U . . .
C14 C 0.89168(12) 0.1435(4) 0.9218(4) 0.0489(13) Uani 1 1 d . . . . .
C25 C 0.97125(12) -0.0628(4) 1.0384(5) 0.0548(14) Uani 1 1 d . . . . .
H25 H 0.9831 -0.0646 1.1165 0.066 Uiso 1 1 calc R U . . .
C13 C 0.88133(12) 0.0707(5) 0.9971(5) 0.0582(15) Uani 1 1 d . . . . .
H13 H 0.8852 -0.0088 1.0030 0.070 Uiso 1 1 calc R U . . .
C5 C 0.81500(12) 0.6250(5) 1.0773(5) 0.0560(14) Uani 1 1 d . . . . .
H5 H 0.8229 0.6503 1.0149 0.067 Uiso 1 1 calc R U . . .
C23 C 0.93201(12) 0.0237(4) 0.8907(5) 0.0506(13) Uani 1 1 d . . . . .
C2 C 0.78471(14) 0.8119(6) 1.3669(5) 0.0692(17) Uani 1 1 d . . . . .
H2A H 0.7939 0.7575 1.4297 0.083 Uiso 1 1 calc R U . . .
H2B H 0.8004 0.8557 1.3443 0.083 Uiso 1 1 calc R U . . .
O2 O 0.80421(10) 1.0331(4) 1.5405(4) 0.0813(13) Uani 1 1 d . . . . .
C28 C 0.93518(13) -0.0601(5) 0.8103(5) 0.0632(15) Uani 1 1 d . . . . .
H28 H 0.9230 -0.0591 0.7328 0.076 Uiso 1 1 calc R U . . .
C30 C 1.02827(16) -0.3823(7) 0.9745(8) 0.102(2) Uani 1 1 d . . . . .
H30A H 1.0459 -0.3362 0.9830 0.154 Uiso 1 1 calc R U . . .
H30B H 1.0294 -0.4494 0.9261 0.154 Uiso 1 1 calc R U . . .
H30C H 1.0266 -0.4069 1.0524 0.154 Uiso 1 1 calc R U . . .
C4 C 0.79763(12) 0.6984(5) 1.1210(5) 0.0578(15) Uani 1 1 d . . . . .
H4 H 0.7938 0.7724 1.0881 0.069 Uiso 1 1 calc R U . . .
C27 C 0.95647(13) -0.1464(5) 0.8437(5) 0.0630(16) Uani 1 1 d . . . . .
H27 H 0.9584 -0.2035 0.7889 0.076 Uiso 1 1 calc R U . . .
C24 C 0.95089(12) 0.0230(4) 1.0058(5) 0.0547(14) Uani 1 1 d . . . . .
H24 H 0.9495 0.0814 1.0600 0.066 Uiso 1 1 calc R U . . .
O6 O 0.82237(12) 0.8127(4) 0.8641(4) 0.1053(17) Uani 1 1 d . . . . .
H6D H 0.8183 0.8268 0.9308 0.126 Uiso 1 1 d R U . . .
H6C H 0.8097 0.8462 0.8079 0.158 Uiso 1 1 d 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
S2 C14 1.738(5) . ?
S2 C11 1.737(5) . ?
S1 O2 1.443(5) . ?
S1 O1 1.448(4) . ?
S1 O3 1.454(4) . ?
S1 C1 1.751(6) . ?
O4 C18 1.363(6) . ?
O4 C21 1.420(6) . ?
O5 C26 1.381(6) . ?
O5 C29 1.421(7) . ?
N3 C14 1.367(6) . ?
N3 C15 1.432(6) . ?
N3 C23 1.439(6) . ?
N4 C4 1.338(7) . ?
N4 C8 1.346(7) . ?
N4 C3 1.485(7) . ?
C16 C15 1.369(7) . ?
C16 C17 1.401(8) . ?
C16 H16 0.9300 . ?
C18 C17 1.371(8) . ?
C18 C19 1.375(7) . ?
C12 C11 1.360(7) . ?
C12 C13 1.383(8) . ?
C12 H12 0.9300 . ?
C11 C10 1.435(7) . ?
C20 C19 1.363(8) . ?
C20 C15 1.384(8) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C1 C2 1.502(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C29 C30 1.486(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C26 C25 1.375(8) . ?
C26 C27 1.382(7) . ?
C10 C9 1.344(7) . ?
C10 H10 0.9300 . ?
C7 C8 1.379(7) . ?
C7 C6 1.402(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.377(7) . ?
C6 C9 1.456(7) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C21 C22 1.506(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C3 C2 1.507(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19 0.9300 . ?
C14 C13 1.374(7) . ?
C25 C24 1.353(7) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C5 C4 1.348(7) . ?
C5 H5 0.9300 . ?
C23 C28 1.368(8) . ?
C23 C24 1.394(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C28 C27 1.386(7) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
O6 H6D 0.8499 . ?
O6 H6C 0.8500 . ?

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
C14 S2 C11 91.0(3) . . ?
O2 S1 O1 114.0(3) . . ?
O2 S1 O3 111.3(3) . . ?
O1 S1 O3 112.5(3) . . ?
O2 S1 C1 109.0(3) . . ?
O1 S1 C1 104.4(3) . . ?
O3 S1 C1 105.1(3) . . ?
C18 O4 C21 118.8(4) . . ?
C26 O5 C29 116.8(5) . . ?
C14 N3 C15 121.8(4) . . ?
C14 N3 C23 119.2(4) . . ?
C15 N3 C23 118.6(4) . . ?
C4 N4 C8 119.1(4) . . ?
C4 N4 C3 121.1(5) . . ?
C8 N4 C3 119.7(4) . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
O4 C18 C17 125.3(5) . . ?
O4 C18 C19 115.6(5) . . ?
C17 C18 C19 119.1(5) . . ?
C11 C12 C13 114.4(5) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 H12 122.8 . . ?
C12 C11 C10 125.4(5) . . ?
C12 C11 S2 110.7(4) . . ?
C10 C11 S2 123.9(4) . . ?
C19 C20 C15 121.7(5) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C16 C15 C20 118.7(5) . . ?
C16 C15 N3 120.5(5) . . ?
C20 C15 N3 120.6(5) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C2 C1 S1 115.6(4) . . ?
C2 C1 H1A 108.4 . . ?
S1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
O5 C29 C30 108.3(6) . . ?
O5 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O5 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C25 C26 O5 116.6(5) . . ?
C25 C26 C27 119.1(5) . . ?
O5 C26 C27 124.3(5) . . ?
C9 C10 C11 126.2(5) . . ?
C9 C10 H10 116.9 . . ?
C11 C10 H10 116.9 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C5 C6 C7 115.8(5) . . ?
C5 C6 C9 121.2(5) . . ?
C7 C6 C9 123.0(5) . . ?
C10 C9 C6 126.1(5) . . ?
C10 C9 H9 116.9 . . ?
C6 C9 H9 116.9 . . ?
N4 C8 C7 121.7(5) . . ?
N4 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O4 C21 C22 106.9(4) . . ?
O4 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O4 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
N4 C3 C2 110.7(4) . . ?
N4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
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 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N3 C14 C13 127.3(5) . . ?
N3 C14 S2 121.5(4) . . ?
C13 C14 S2 111.0(4) . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C14 C13 C12 112.8(5) . . ?
C14 C13 H13 123.6 . . ?
C12 C13 H13 123.6 . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C28 C23 C24 119.3(5) . . ?
C28 C23 N3 119.9(5) . . ?
C24 C23 N3 120.6(5) . . ?
C1 C2 C3 109.0(5) . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C23 C28 C27 120.4(5) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C4 C5 120.8(5) . . ?
N4 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
H6D O6 H6C 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
C21 O4 C18 C17 -11.4(8) . . . . ?
C21 O4 C18 C19 172.0(5) . . . . ?
C13 C12 C11 C10 178.0(5) . . . . ?
C13 C12 C11 S2 -0.4(6) . . . . ?
C14 S2 C11 C12 -0.2(4) . . . . ?
C14 S2 C11 C10 -178.6(4) . . . . ?
C17 C16 C15 C20 -3.3(8) . . . . ?
C17 C16 C15 N3 -177.9(5) . . . . ?
C19 C20 C15 C16 3.8(8) . . . . ?
C19 C20 C15 N3 178.4(5) . . . . ?
C14 N3 C15 C16 -59.1(7) . . . . ?
C23 N3 C15 C16 128.2(5) . . . . ?
C14 N3 C15 C20 126.5(6) . . . . ?
C23 N3 C15 C20 -46.3(7) . . . . ?
O4 C18 C17 C16 -179.5(5) . . . . ?
C19 C18 C17 C16 -3.0(8) . . . . ?
C15 C16 C17 C18 3.0(8) . . . . ?
O2 S1 C1 C2 65.0(6) . . . . ?
O1 S1 C1 C2 -172.8(5) . . . . ?
O3 S1 C1 C2 -54.3(6) . . . . ?
C26 O5 C29 C30 173.3(6) . . . . ?
C29 O5 C26 C25 -175.6(5) . . . . ?
C29 O5 C26 C27 5.0(8) . . . . ?
C12 C11 C10 C9 -176.9(5) . . . . ?
S2 C11 C10 C9 1.3(7) . . . . ?
C8 C7 C6 C5 3.3(7) . . . . ?
C8 C7 C6 C9 -177.1(5) . . . . ?
C11 C10 C9 C6 179.1(5) . . . . ?
C5 C6 C9 C10 -171.5(5) . . . . ?
C7 C6 C9 C10 8.9(8) . . . . ?
C4 N4 C8 C7 -2.5(7) . . . . ?
C3 N4 C8 C7 180.0(5) . . . . ?
C6 C7 C8 N4 -0.5(8) . . . . ?
C18 O4 C21 C22 -175.5(5) . . . . ?
C4 N4 C3 C2 -94.5(6) . . . . ?
C8 N4 C3 C2 83.0(6) . . . . ?
C15 C20 C19 C18 -3.8(8) . . . . ?
O4 C18 C19 C20 -179.8(5) . . . . ?
C17 C18 C19 C20 3.3(7) . . . . ?
C15 N3 C14 C13 160.5(6) . . . . ?
C23 N3 C14 C13 -26.8(9) . . . . ?
C15 N3 C14 S2 -25.3(7) . . . . ?
C23 N3 C14 S2 147.4(4) . . . . ?
C11 S2 C14 N3 -174.3(4) . . . . ?
C11 S2 C14 C13 0.7(4) . . . . ?
O5 C26 C25 C24 178.6(5) . . . . ?
C27 C26 C25 C24 -2.0(8) . . . . ?
N3 C14 C13 C12 173.6(5) . . . . ?
S2 C14 C13 C12 -1.1(6) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C7 C6 C5 C4 -3.2(7) . . . . ?
C9 C6 C5 C4 177.1(5) . . . . ?
C14 N3 C23 C28 131.6(6) . . . . ?
C15 N3 C23 C28 -55.5(8) . . . . ?
C14 N3 C23 C24 -53.5(7) . . . . ?
C15 N3 C23 C24 119.5(6) . . . . ?
S1 C1 C2 C3 169.3(5) . . . . ?
N4 C3 C2 C1 179.2(5) . . . . ?
C24 C23 C28 C27 1.5(9) . . . . ?
N3 C23 C28 C27 176.6(5) . . . . ?
C8 N4 C4 C5 2.6(7) . . . . ?
C3 N4 C4 C5 -179.9(5) . . . . ?
C6 C5 C4 N4 0.3(8) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
O5 C26 C27 C28 -179.9(5) . . . . ?
C23 C28 C27 C26 -0.5(9) . . . . ?
C26 C25 C24 C23 3.0(8) . . . . ?
C28 C23 C24 C25 -2.8(8) . . . . ?
N3 C23 C24 C25 -177.8(5) . . . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-2

