# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_bww18396
_database_code_depnum_ccdc_archive 'CCDC 1883880'
_audit_update_record             
;
2018-12-08 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H36 N4 O4 S'
_chemical_formula_weight         632.76

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   'P 1 21/n 1'

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

_cell_length_a                   11.695(2)
_cell_length_b                   19.140(4)
_cell_length_c                   15.289(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.70(3)
_cell_angle_gamma                90.00
_cell_volume                     3179.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10942
_cell_measurement_theta_min      1.0639
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21163
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.55
_reflns_number_total             7232
_reflns_number_gt                6590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0740P)²+3.4558P] 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         7232
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_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 0.46030(6) 0.35487(3) 1.11851(4) 0.02823(17) Uani 1 1 d . . .
O1 O 0.49791(16) 0.43524(9) 0.70341(12) 0.0261(4) Uani 1 1 d . . .
O2 O 0.30118(18) 0.52713(10) 0.89357(13) 0.0312(4) Uani 1 1 d . . .
H2 H 0.2878 0.5194 0.9430 0.047 Uiso 1 1 calc R . .
O3 O 0.74272(18) 0.19917(10) 1.01601(13) 0.0361(5) Uani 1 1 d . . .
N1 N 0.7124(2) 0.37459(12) 0.50357(16) 0.0316(5) Uani 1 1 d . . .
N2 N 0.69128(18) 0.28794(10) 0.90530(14) 0.0223(4) Uani 1 1 d . . .
N3 N 0.7695(2) 0.34126(11) 0.95740(15) 0.0282(5) Uani 1 1 d . . .
N4 N 0.3134(2) 0.45930(11) 1.04703(15) 0.0268(4) Uani 1 1 d . . .
C1 C 0.7457(3) 0.50034(16) 0.4797(2) 0.0398(7) Uani 1 1 d . . .
H1A H 0.7087 0.5398 0.4380 0.060 Uiso 1 1 calc R . .
H1B H 0.8280 0.4912 0.4795 0.060 Uiso 1 1 calc R . .
H1C H 0.7519 0.5116 0.5438 0.060 Uiso 1 1 calc R . .
C2 C 0.6660(3) 0.43601(14) 0.44537(18) 0.0304(5) Uani 1 1 d . . .
H2A H 0.5822 0.4464 0.4434 0.036 Uiso 1 1 calc R . .
H2B H 0.6595 0.4255 0.3803 0.036 Uiso 1 1 calc R . .
C3 C 0.8059(3) 0.33505(16) 0.4831(2) 0.0354(6) Uani 1 1 d . . .
H3A H 0.8665 0.3168 0.5428 0.042 Uiso 1 1 calc R . .
H3B H 0.8499 0.3668 0.4552 0.042 Uiso 1 1 calc R . .
C4 C 0.7533(3) 0.27472(18) 0.4165(2) 0.0458(7) Uani 1 1 d . . .
H4A H 0.6875 0.2918 0.3597 0.069 Uiso 1 1 calc R . .
H4B H 0.7201 0.2397 0.4474 0.069 Uiso 1 1 calc R . .
H4C H 0.8185 0.2536 0.3993 0.069 Uiso 1 1 calc R . .
C5 C 0.6842(2) 0.36100(13) 0.58133(17) 0.0255(5) Uani 1 1 d . . .
C6 C 0.6061(2) 0.40460(13) 0.60784(17) 0.0251(5) Uani 1 1 d . . .
H6 H 0.5729 0.4455 0.5723 0.030 Uiso 1 1 calc R . .
C7 C 0.5770(2) 0.38832(12) 0.68554(17) 0.0224(5) Uani 1 1 d . . .
C8 C 0.6234(2) 0.32998(12) 0.74062(16) 0.0224(5) Uani 1 1 d . . .
C9 C 0.7009(2) 0.28680(13) 0.71357(18) 0.0271(5) Uani 1 1 d . . .
H9 H 0.7334 0.2460 0.7495 0.033 Uiso 1 1 calc R . .
C10 C 0.7318(2) 0.30109(13) 0.63720(18) 0.0276(5) Uani 1 1 d . . .
H10 H 0.7856 0.2706 0.6217 0.033 Uiso 1 1 calc R . .
C11 C 0.5849(2) 0.31010(12) 0.82079(16) 0.0213(5) Uani 1 1 d . . .
C12 C 0.5150(2) 0.36959(12) 0.84358(17) 0.0212(4) Uani 1 1 d . . .
C13 C 0.4723(2) 0.42628(12) 0.78304(16) 0.0226(5) Uani 1 1 d . . .
C14 C 0.4003(2) 0.47800(12) 0.80018(17) 0.0250(5) Uani 1 1 d . . .
H14 H 0.3710 0.5156 0.7570 0.030 Uiso 1 1 calc R . .
C15 C 0.3709(2) 0.47513(12) 0.87994(17) 0.0244(5) Uani 1 1 d . . .
C16 C 0.4156(2) 0.41938(12) 0.94421(17) 0.0232(5) Uani 1 1 d . . .
C17 C 0.4865(2) 0.36782(12) 0.92336(17) 0.0232(5) Uani 1 1 d . . .
H17 H 0.5162 0.3300 0.9660 0.028 Uiso 1 1 calc R . .
C18 C 0.3893(2) 0.41633(12) 1.02971(17) 0.0247(5) Uani 1 1 d . . .
C19 C 0.3796(2) 0.38994(13) 1.18299(18) 0.0277(5) Uani 1 1 d . . .
C20 C 0.3830(3) 0.36992(14) 1.27183(19) 0.0317(6) Uani 1 1 d . . .
H20 H 0.4350 0.3332 1.3060 0.038 Uiso 1 1 calc R . .
C21 C 0.3073(3) 0.40574(15) 1.3081(2) 0.0343(6) Uani 1 1 d . . .
H21 H 0.3063 0.3927 1.3678 0.041 Uiso 1 1 calc R . .
C22 C 0.2326(3) 0.46057(15) 1.2586(2) 0.0347(6) Uani 1 1 d . . .
H22 H 0.1813 0.4838 1.2851 0.042 Uiso 1 1 calc R . .
C23 C 0.2317(2) 0.48170(15) 1.17242(19) 0.0315(6) Uani 1 1 d . . .
H23 H 0.1820 0.5198 1.1399 0.038 Uiso 1 1 calc R . .
C24 C 0.3058(2) 0.44550(13) 1.13388(18) 0.0269(5) Uani 1 1 d . . .
C25 C 0.5093(2) 0.24286(12) 0.79990(16) 0.0221(5) Uani 1 1 d . . .
C26 C 0.4028(2) 0.22792(13) 0.72350(17) 0.0265(5) Uani 1 1 d . . .
H26 H 0.3658 0.2617 0.6758 0.032 Uiso 1 1 calc R . .
C27 C 0.3521(2) 0.16189(14) 0.71924(19) 0.0315(6) Uani 1 1 d . . .
H27 H 0.2788 0.1504 0.6678 0.038 Uiso 1 1 calc R . .
C28 C 0.4063(2) 0.11206(14) 0.7886(2) 0.0313(6) Uani 1 1 d . . .
H28 H 0.3699 0.0671 0.7836 0.038 Uiso 1 1 calc R . .
C29 C 0.5132(2) 0.12733(13) 0.86497(19) 0.0280(5) Uani 1 1 d . . .
H29 H 0.5507 0.0936 0.9125 0.034 Uiso 1 1 calc R . .
C30 C 0.5633(2) 0.19365(12) 0.86945(17) 0.0230(5) Uani 1 1 d . . .
C31 C 0.6759(2) 0.22418(13) 0.94094(17) 0.0250(5) Uani 1 1 d . . .
C32 C 0.9464(3) 0.26356(18) 0.9739(2) 0.0460(8) Uani 1 1 d . . .
H32A H 0.9597 0.2312 1.0265 0.069 Uiso 1 1 calc R . .
H32B H 1.0257 0.2757 0.9699 0.069 Uiso 1 1 calc R . .
H32C H 0.8938 0.2413 0.9151 0.069 Uiso 1 1 calc R . .
C33 C 0.8855(3) 0.32818(16) 0.9895(2) 0.0344(6) Uani 1 1 d . . .
C34 C 0.9688(3) 0.38476(19) 1.0472(2) 0.0479(8) Uani 1 1 d . . .
H34A H 1.0214 0.4018 1.0146 0.072 Uiso 1 1 calc R . .
H34B H 1.0202 0.3659 1.1089 0.072 Uiso 1 1 calc R . .
H34C H 0.9189 0.4234 1.0558 0.072 Uiso 1 1 calc R . .
O4 O 0.0131(5) 0.4474(2) 0.6559(4) 0.143(2) Uani 1 1 d . A 1
C35 C 0.1356(4) 0.3489(2) 0.6954(3) 0.0683(11) Uani 1 1 d . A 1
H35A H 0.1013 0.3022 0.6960 0.102 Uiso 1 1 calc R A 1
H35B H 0.2191 0.3512 0.7430 0.102 Uiso 1 1 calc R A 1
H35C H 0.1382 0.3581 0.6331 0.102 Uiso 1 1 calc R A 1
C36 C 0.0597(4) 0.4002(2) 0.7159(4) 0.0821(16) Uani 1 1 d . A 1
C37 C 0.0405(6) 0.3990(4) 0.8018(4) 0.1029(19) Uani 1 1 d . A 1
H37A H 0.0155 0.4455 0.8146 0.154 Uiso 1 1 calc R A 1
H37B H 0.1169 0.3854 0.8529 0.154 Uiso 1 1 calc R A 1
H37C H -0.0243 0.3651 0.7975 0.154 Uiso 1 1 calc R A 1


_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 C19 1.733(3) . ?
S1 C18 1.756(3) . ?
O1 C13 1.368(3) . ?
O1 C7 1.387(3) . ?
O2 C15 1.351(3) . ?
O2 H2 0.8400 . ?
O3 C31 1.222(3) . ?
N1 C5 1.371(3) . ?
N1 C2 1.453(3) . ?
N1 C3 1.455(3) . ?
N2 C31 1.375(3) . ?
N2 N3 1.405(3) . ?
N2 C11 1.486(3) . ?
N3 C33 1.285(4) . ?
N4 C18 1.307(3) . ?
N4 C24 1.388(3) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.512(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.404(3) . ?
C5 C10 1.415(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C8 C9 1.397(3) . ?
C8 C11 1.503(3) . ?
C9 C10 1.372(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.516(3) . ?
C11 C25 1.527(3) . ?
C12 C17 1.379(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(3) . ?
C16 C17 1.399(3) . ?
C16 C18 1.451(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.398(4) . ?
C19 C24 1.400(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(3) . ?
C23 H23 0.9500 . ?
C25 C30 1.386(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.485(3) . ?
C32 C33 1.490(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.505(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O4 C36 1.259(6) . ?
C35 C36 1.435(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.412(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S1 C18 88.80(12) . . ?
C13 O1 C7 118.40(18) . . ?
C15 O2 H2 109.5 . . ?
C5 N1 C2 122.0(2) . . ?
C5 N1 C3 121.9(2) . . ?
C2 N1 C3 115.4(2) . . ?
C31 N2 N3 125.0(2) . . ?
C31 N2 C11 114.05(19) . . ?
N3 N2 C11 116.48(19) . . ?
C33 N3 N2 116.7(2) . . ?
C18 N4 C24 111.2(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 113.7(2) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C4 113.1(2) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 121.9(2) . . ?
N1 C5 C10 120.7(2) . . ?
C6 C5 C10 117.4(2) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 122.6(2) . . ?
C8 C7 O1 122.9(2) . . ?
C6 C7 O1 114.6(2) . . ?
C7 C8 C9 116.6(2) . . ?
C7 C8 C11 122.2(2) . . ?
C9 C8 C11 120.9(2) . . ?
C10 C9 C8 122.6(2) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C5 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N2 C11 C8 112.02(19) . . ?
N2 C11 C12 111.34(18) . . ?
C8 C11 C12 110.32(19) . . ?
N2 C11 C25 100.10(18) . . ?
C8 C11 C25 111.58(19) . . ?
C12 C11 C25 111.15(19) . . ?
C17 C12 C13 117.6(2) . . ?
C17 C12 C11 120.8(2) . . ?
C13 C12 C11 121.6(2) . . ?
O1 C13 C14 115.3(2) . . ?
O1 C13 C12 123.1(2) . . ?
C14 C13 C12 121.6(2) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O2 C15 C14 117.8(2) . . ?
O2 C15 C16 122.6(2) . . ?
C14 C15 C16 119.6(2) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C18 121.2(2) . . ?
C15 C16 C18 120.6(2) . . ?
C12 C17 C16 122.8(2) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N4 C18 C16 122.9(2) . . ?
N4 C18 S1 115.30(18) . . ?
C16 C18 S1 121.77(18) . . ?
C20 C19 C24 121.3(2) . . ?
C20 C19 S1 128.4(2) . . ?
C24 C19 S1 110.26(18) . . ?
C21 C20 C19 117.4(3) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N4 C24 C23 125.3(2) . . ?
N4 C24 C19 114.4(2) . . ?
C23 C24 C19 120.3(2) . . ?
C30 C25 C26 121.3(2) . . ?
C30 C25 C11 110.3(2) . . ?
C26 C25 C11 128.4(2) . . ?
C25 C26 C27 117.6(2) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C26 C27 C28 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 117.7(2) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C25 C30 C29 121.3(2) . . ?
C25 C30 C31 109.0(2) . . ?
C29 C30 C31 129.7(2) . . ?
O3 C31 N2 126.0(2) . . ?
O3 C31 C30 128.5(2) . . ?
N2 C31 C30 105.5(2) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C32 126.9(3) . . ?
N3 C33 C34 116.6(3) . . ?
C32 C33 C34 116.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C36 C37 121.0(6) . . ?
O4 C36 C35 117.9(6) . . ?
C37 C36 C35 121.1(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
C31 N2 N3 C33 65.2(3) . . . . ?
C11 N2 N3 C33 -140.1(2) . . . . ?
C5 N1 C2 C1 86.7(3) . . . . ?
C3 N1 C2 C1 -83.7(3) . . . . ?
C5 N1 C3 C4 94.7(3) . . . . ?
C2 N1 C3 C4 -94.9(3) . . . . ?
C2 N1 C5 C6 1.8(4) . . . . ?
C3 N1 C5 C6 171.6(2) . . . . ?
C2 N1 C5 C10 -179.4(2) . . . . ?
C3 N1 C5 C10 -9.6(4) . . . . ?
N1 C5 C6 C7 178.4(2) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C7 O1 -179.3(2) . . . . ?
C13 O1 C7 C8 5.2(3) . . . . ?
C13 O1 C7 C6 -174.8(2) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
O1 C7 C8 C9 179.2(2) . . . . ?
C6 C7 C8 C11 -175.8(2) . . . . ?
O1 C7 C8 C11 4.2(4) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C11 C8 C9 C10 175.9(2) . . . . ?
C8 C9 C10 C5 -0.7(4) . . . . ?
N1 C5 C10 C9 -178.4(2) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
C31 N2 C11 C8 -127.7(2) . . . . ?
N3 N2 C11 C8 74.9(2) . . . . ?
C31 N2 C11 C12 108.2(2) . . . . ?
N3 N2 C11 C12 -49.2(3) . . . . ?
C31 N2 C11 C25 -9.3(2) . . . . ?
N3 N2 C11 C25 -166.79(19) . . . . ?
C7 C8 C11 N2 -137.0(2) . . . . ?
C9 C8 C11 N2 48.2(3) . . . . ?
C7 C8 C11 C12 -12.4(3) . . . . ?
C9 C8 C11 C12 172.8(2) . . . . ?
C7 C8 C11 C25 111.7(3) . . . . ?
C9 C8 C11 C25 -63.1(3) . . . . ?
N2 C11 C12 C17 -45.1(3) . . . . ?
C8 C11 C12 C17 -170.1(2) . . . . ?
C25 C11 C12 C17 65.6(3) . . . . ?
N2 C11 C12 C13 137.8(2) . . . . ?
C8 C11 C12 C13 12.8(3) . . . . ?
C25 C11 C12 C13 -111.5(2) . . . . ?
C7 O1 C13 C14 175.3(2) . . . . ?
C7 O1 C13 C12 -4.6(3) . . . . ?
C17 C12 C13 O1 177.7(2) . . . . ?
C11 C12 C13 O1 -5.1(4) . . . . ?
C17 C12 C13 C14 -2.2(4) . . . . ?
C11 C12 C13 C14 175.0(2) . . . . ?
O1 C13 C14 C15 -178.6(2) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 O2 179.5(2) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
O2 C15 C16 C17 179.6(2) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
O2 C15 C16 C18 -0.9(4) . . . . ?
C14 C15 C16 C18 178.1(2) . . . . ?
C13 C12 C17 C16 1.2(4) . . . . ?
C11 C12 C17 C16 -175.9(2) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C18 C16 C17 C12 -178.9(2) . . . . ?
C24 N4 C18 C16 -179.4(2) . . . . ?
C24 N4 C18 S1 -0.5(3) . . . . ?
C17 C16 C18 N4 -172.8(2) . . . . ?
C15 C16 C18 N4 7.8(4) . . . . ?
C17 C16 C18 S1 8.4(3) . . . . ?
C15 C16 C18 S1 -171.12(19) . . . . ?
C19 S1 C18 N4 0.5(2) . . . . ?
C19 S1 C18 C16 179.5(2) . . . . ?
C18 S1 C19 C20 -179.5(3) . . . . ?
C18 S1 C19 C24 -0.43(19) . . . . ?
C24 C19 C20 C21 2.1(4) . . . . ?
S1 C19 C20 C21 -178.9(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C18 N4 C24 C23 -179.3(2) . . . . ?
C18 N4 C24 C19 0.1(3) . . . . ?
C22 C23 C24 N4 178.6(2) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C20 C19 C24 N4 179.5(2) . . . . ?
S1 C19 C24 N4 0.3(3) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
S1 C19 C24 C23 179.7(2) . . . . ?
N2 C11 C25 C30 4.8(2) . . . . ?
C8 C11 C25 C30 123.5(2) . . . . ?
C12 C11 C25 C30 -112.9(2) . . . . ?
N2 C11 C25 C26 -173.8(2) . . . . ?
C8 C11 C25 C26 -55.1(3) . . . . ?
C12 C11 C25 C26 68.5(3) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
C11 C25 C26 C27 178.5(2) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C26 C25 C30 C29 0.4(4) . . . . ?
C11 C25 C30 C29 -178.4(2) . . . . ?
C26 C25 C30 C31 179.4(2) . . . . ?
C11 C25 C30 C31 0.7(3) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C28 C29 C30 C31 -179.2(2) . . . . ?
N3 N2 C31 O3 -14.9(4) . . . . ?
C11 N2 C31 O3 -170.1(2) . . . . ?
N3 N2 C31 C30 165.3(2) . . . . ?
C11 N2 C31 C30 10.1(3) . . . . ?
C25 C30 C31 O3 173.8(3) . . . . ?
C29 C30 C31 O3 -7.3(4) . . . . ?
C25 C30 C31 N2 -6.4(3) . . . . ?
C29 C30 C31 N2 172.5(2) . . . . ?
N2 N3 C33 C32 2.8(4) . . . . ?
N2 N3 C33 C34 -178.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.082
