# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_matrix_0m
_database_code_depnum_ccdc_archive 'CCDC 1848645'
_audit_update_record             
;
2019-01-21 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H22 N2 O3 S'
_chemical_formula_sum            'C29 H22 N2 O3 S'
_chemical_formula_weight         478.55
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.875(2)
_cell_length_b                   13.030(2)
_cell_length_c                   15.195(3)
_cell_angle_alpha                76.583(12)
_cell_angle_beta                 78.566(12)
_cell_angle_gamma                72.177(12)
_cell_volume                     2338.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.88
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.2372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31369
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                2901
_reflns_number_total             7820
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      0.773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1594
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C72(H72), C73(H73), C60(H60), C59(H59), C63(H63), C70(H70), C57(H57),
 C65(H65), C9(H9), C80(H80), C62(H62), C76(H76), C10(H10), C7(H7), C64(H64),
 C8(H8), C58(H58), C23(H23), C19(H19), C15(H15), C77(H77), C12(H12), C79(H79),
 C26(H26), C69(H69), C20(H20), C30(H30), C22(H22), C13(H13), C14(H14), C29(H29),
  C27(H27)
2.b Idealised Me refined as rotating group:
 74(Ha,Hb,Hc), C81(H81a,H81b,H81c), C24(H24a,H24b,H24c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S2 S 0.20126(10) 0.37346(12) 0.10239(8) 0.0463(4) Uani 1 d . . .
S1 S 0.30064(11) 0.69025(12) -0.58060(10) 0.0595(4) Uani 1 d . . .
N51 N 0.3669(3) 0.2120(3) -0.0147(2) 0.0443(11) Uani 1 d . . .
C52 C 0.4053(4) 0.2688(4) 0.0259(3) 0.0386(12) Uani 1 d . . .
N1 N 0.1451(3) 0.8487(3) -0.4494(3) 0.0509(11) Uani 1 d . . .
O5 O 0.1738(3) 0.2715(3) 0.1234(2) 0.0561(9) Uani 1 d . . .
O4 O 0.1690(2) 0.4457(3) 0.1667(2) 0.0549(9) Uani 1 d . . .
O1 O 0.3208(3) 0.6689(3) -0.6718(2) 0.0738(11) Uani 1 d . . .
N52 N 0.3384(3) 0.3440(3) 0.0820(2) 0.0450(11) Uani 1 d . . .
C54 C 0.5176(4) 0.3490(4) 0.0703(3) 0.0414(13) Uani 1 d . . .
C5 C 0.0902(4) 0.6823(4) -0.5796(3) 0.0514(14) Uani 1 d . . .
C11 C -0.0849(4) 0.8584(4) -0.4198(3) 0.0463(13) Uani 1 d . . .
C66 C 0.4452(4) 0.1449(4) -0.0659(3) 0.0414(12) Uani 1 d . . .
C3 C -0.0095(4) 0.7945(4) -0.4774(3) 0.0464(13) Uani 1 d . . .
C2 C 0.1022(4) 0.7962(4) -0.4888(3) 0.0468(13) Uani 1 d . . .
C68 C 0.7142(4) 0.1863(4) -0.0299(3) 0.0439(13) Uani 1 d . . .
C67 C 0.5597(4) 0.1345(4) -0.0756(3) 0.0402(12) Uani 1 d . . .
N2 N 0.1633(3) 0.7290(3) -0.5545(3) 0.0549(12) Uani 1 d . . .
C61 C 0.5965(4) 0.1972(4) -0.0285(3) 0.0407(12) Uani 1 d . . .
C17 C -0.0439(4) 0.9227(4) -0.3777(3) 0.0456(13) Uani 1 d . . .
C53 C 0.5157(4) 0.2678(4) 0.0212(3) 0.0405(12) Uani 1 d . . .
C75 C 0.1598(4) 0.4473(4) -0.0037(3) 0.0412(12) Uani 1 d . . .
O2 O 0.3427(3) 0.7687(3) -0.5579(3) 0.0777(12) Uani 1 d . . .
C72 C 0.8736(4) 0.1249(4) 0.0494(3) 0.0525(14) Uani 1 d . . .
H72 H 0.9052 0.0888 0.1021 0.063 Uiso 1 calc . . R
C55 C 0.4078(4) 0.3960(4) 0.1065(3) 0.0404(12) Uani 1 d . . .
C73 C 0.7631(4) 0.1361(4) 0.0474(3) 0.0501(14) Uani 1 d . . .
H73 H 0.7212 0.1090 0.0997 0.060 Uiso 1 calc . . R
C18 C -0.2039(4) 0.8621(4) -0.4036(3) 0.0475(13) Uani 1 d . . .
O6 O 1.0449(3) 0.1620(3) -0.0325(2) 0.0633(10) Uani 1 d . . .
C60 C 0.6327(4) 0.0595(4) -0.1291(3) 0.0501(14) Uani 1 d . . .
H60 H 0.7080 0.0515 -0.1361 0.060 Uiso 1 calc . . R
C71 C 0.9369(4) 0.1676(4) -0.0276(4) 0.0486(14) Uani 1 d . . .
C16 C 0.0704(4) 0.9134(4) -0.3928(3) 0.0509(14) Uani 1 d . . .
C59 C 0.5947(5) -0.0010(4) -0.1705(3) 0.0589(15) Uani 1 d . . .
H59 H 0.6442 -0.0505 -0.2047 0.071 Uiso 1 calc . . R
C63 C 0.5747(4) 0.4723(4) 0.1330(3) 0.0518(14) Uani 1 d . . .
H63 H 0.6301 0.4996 0.1416 0.062 Uiso 1 calc . . R
C70 C 0.8871(4) 0.2180(4) -0.1049(3) 0.0534(14) Uani 1 d . . .
H70 H 0.9285 0.2462 -0.1571 0.064 Uiso 1 calc . . R
C57 C 0.4086(4) 0.0817(4) -0.1104(3) 0.0522(14) Uani 1 d . . .
H57 H 0.3337 0.0883 -0.1046 0.063 Uiso 1 calc . . R
C65 C 0.3820(4) 0.4791(4) 0.1568(3) 0.0485(13) Uani 1 d . . .
H65 H 0.3098 0.5091 0.1813 0.058 Uiso 1 calc . . R
C78 C 0.1057(4) 0.5641(5) -0.1719(3) 0.0500(14) Uani 1 d . . .
C25 C 0.3382(4) 0.5645(4) -0.5058(3) 0.0488(13) Uani 1 d . . .
C9 C -0.0709(5) 1.0517(5) -0.2787(3) 0.0672(17) Uani 1 d . . .
H9 H -0.1178 1.0989 -0.2413 0.081 Uiso 1 calc . . R
C80 C 0.1378(4) 0.5600(5) -0.0202(4) 0.0545(14) Uani 1 d . . .
H80 H 0.1403 0.5968 0.0246 0.065 Uiso 1 calc . . R
C4 C -0.0161(4) 0.7210(4) -0.5340(3) 0.0515(14) Uani 1 d . . .
C62 C 0.6002(4) 0.3891(4) 0.0848(3) 0.0513(14) Uani 1 d . . .
H62 H 0.6731 0.3593 0.0616 0.062 Uiso 1 calc . . R
C76 C 0.1508(4) 0.3923(4) -0.0673(3) 0.0504(14) Uani 1 d . . .
H76 H 0.1616 0.3167 -0.0541 0.060 Uiso 1 calc . . R
O3 O -0.5367(3) 0.8781(3) -0.3578(3) 0.0829(12) Uani 1 d . . .
C10 C -0.1125(4) 0.9930(4) -0.3184(3) 0.0595(15) Uani 1 d . . .
H10 H -0.1876 0.9989 -0.3065 0.071 Uiso 1 calc . . R
C7 C 0.1120(4) 0.9738(4) -0.3490(3) 0.0590(15) Uani 1 d . . .
H7 H 0.1872 0.9672 -0.3581 0.071 Uiso 1 calc . . R
C64 C 0.4664(4) 0.5159(4) 0.1692(3) 0.0575(15) Uani 1 d . . .
H64 H 0.4505 0.5715 0.2027 0.069 Uiso 1 calc . . R
C8 C 0.0426(5) 1.0419(5) -0.2935(3) 0.0659(17) Uani 1 d . . .
H8 H 0.0706 1.0819 -0.2653 0.079 Uiso 1 calc . . R
C58 C 0.4821(5) 0.0104(4) -0.1620(3) 0.0580(15) Uani 1 d . . .
H58 H 0.4567 -0.0303 -0.1915 0.070 Uiso 1 calc . . R
C23 C -0.2374(4) 0.7717(4) -0.3559(3) 0.0544(14) Uani 1 d . . .
H23 H -0.1848 0.7083 -0.3347 0.065 Uiso 1 calc . . R
C19 C -0.2851(4) 0.9562(4) -0.4334(3) 0.0538(14) Uani 1 d . . .
H19 H -0.2653 1.0192 -0.4646 0.065 Uiso 1 calc . . R
74 C 1.0988(4) 0.1097(4) 0.0462(3) 0.0665(16) Uani 1 d . . .
HA H 1.1731 0.1155 0.0339 0.100 Uiso 1 calc . . GR
HB H 1.0996 0.0337 0.0608 0.100 Uiso 1 calc . . GR
HC H 1.0600 0.1447 0.0969 0.100 Uiso 1 calc . . GR
C15 C 0.1116(5) 0.6114(4) -0.6413(3) 0.0660(17) Uani 1 d . . .
H15 H 0.1818 0.5873 -0.6723 0.079 Uiso 1 calc . . R
C77 C 0.1249(4) 0.4533(5) -0.1528(3) 0.0551(15) Uani 1 d . . .
H77 H 0.1208 0.4171 -0.1975 0.066 Uiso 1 calc . . R
C12 C -0.1011(4) 0.6878(5) -0.5506(3) 0.0672(17) Uani 1 d . . .
H12 H -0.1723 0.7136 -0.5217 0.081 Uiso 1 calc . . R
C79 C 0.1118(4) 0.6164(4) -0.1052(4) 0.0573(15) Uani 1 d . . .
H79 H 0.0980 0.6923 -0.1177 0.069 Uiso 1 calc . . R
C21 C -0.4264(5) 0.8673(5) -0.3706(3) 0.0525(14) Uani 1 d . . .
C26 C 0.3576(4) 0.4675(5) -0.5322(4) 0.0676(16) Uani 1 d . . .
H26 H 0.3549 0.4663 -0.5927 0.081 Uiso 1 calc . . R
C69 C 0.7790(4) 0.2277(4) -0.1072(3) 0.0511(14) Uani 1 d . . .
H69 H 0.7482 0.2621 -0.1605 0.061 Uiso 1 calc . . R
C20 C -0.3942(4) 0.9566(5) -0.4169(4) 0.0603(15) Uani 1 d . . .
H20 H -0.4469 1.0197 -0.4383 0.072 Uiso 1 calc . . R
C30 C 0.3406(4) 0.5670(6) -0.4146(4) 0.0728(18) Uani 1 d . . .
H30 H 0.3270 0.6328 -0.3947 0.087 Uiso 1 calc . . R
C22 C -0.3485(5) 0.7726(4) -0.3383(3) 0.0550(15) Uani 1 d . . .
H22 H -0.3698 0.7109 -0.3055 0.066 Uiso 1 calc . . R
C13 C -0.0804(5) 0.6162(5) -0.6101(4) 0.087(2) Uani 1 d . . .
H13 H -0.1375 0.5929 -0.6206 0.104 Uiso 1 calc . . R
C81 C 0.0768(4) 0.6315(4) -0.2635(3) 0.0696(17) Uani 1 d . . .
H81A H 0.0863 0.5835 -0.3056 0.104 Uiso 1 calc . . GR
H81B H 0.1241 0.6789 -0.2866 0.104 Uiso 1 calc . . GR
H81C H 0.0015 0.6749 -0.2566 0.104 Uiso 1 calc . . GR
C14 C 0.0256(5) 0.5789(5) -0.6545(4) 0.082(2) Uani 1 d . . .
H14 H 0.0382 0.5305 -0.6942 0.099 Uiso 1 calc . . R
C28 C 0.3836(5) 0.3691(7) -0.3816(5) 0.089(2) Uani 1 d . . .
C29 C 0.3641(5) 0.4671(8) -0.3554(4) 0.092(2) Uani 1 d . . .
H29 H 0.3667 0.4670 -0.2947 0.110 Uiso 1 calc . . R
C27 C 0.3817(5) 0.3689(5) -0.4699(5) 0.0845(19) Uani 1 d . . .
H27 H 0.3966 0.3026 -0.4895 0.101 Uiso 1 calc . . R
C24 C -0.5734(5) 0.7847(5) -0.3180(4) 0.099(2) Uani 1 d . . .
H24A H -0.5415 0.7297 -0.3555 0.149 Uiso 1 calc . . GR
H24B H -0.6522 0.8038 -0.3132 0.149 Uiso 1 calc . . GR
H24C H -0.5515 0.7566 -0.2583 0.149 Uiso 1 calc . . GR
C31 C 0.4050(6) 0.2608(6) -0.3134(5) 0.142(3) Uani 1 d . . .
H31A H 0.4783 0.2166 -0.3291 0.213 Uiso 1 calc . . GR
H31B H 0.3528 0.2224 -0.3153 0.213 Uiso 1 calc . . GR
H31C H 0.3973 0.2754 -0.2530 0.213 Uiso 1 calc . . GR


_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 O5 1.428(3) . ?
S2 O4 1.428(3) . ?
S2 N52 1.668(4) . ?
S2 C75 1.765(4) . ?
S1 O1 1.435(3) . ?
S1 N2 1.676(4) . ?
S1 O2 1.426(3) . ?
S1 C25 1.754(5) . ?
N51 C52 1.315(5) . ?
N51 C66 1.361(5) . ?
C52 N52 1.418(5) . ?
C52 C53 1.404(6) . ?
N1 C2 1.298(5) . ?
N1 C16 1.373(6) . ?
N52 C55 1.419(5) . ?
C54 C53 1.437(6) . ?
C54 C55 1.412(6) . ?
C54 C62 1.394(5) . ?
C5 N2 1.415(5) . ?
C5 C4 1.404(6) . ?
C5 C15 1.396(6) . ?
C11 C3 1.381(6) . ?
C11 C17 1.430(6) . ?
C11 C18 1.490(6) . ?
C66 C67 1.419(6) . ?
C66 C57 1.407(5) . ?
C3 C2 1.420(6) . ?
C3 C4 1.458(6) . ?
C2 N2 1.433(5) . ?
C68 C61 1.474(6) . ?
C68 C73 1.374(6) . ?
C68 C69 1.400(6) . ?
C67 C61 1.430(5) . ?
C67 C60 1.415(6) . ?
C61 C53 1.388(6) . ?
C17 C16 1.416(6) . ?
C17 C10 1.415(6) . ?
C75 C80 1.379(6) . ?
C75 C76 1.370(5) . ?
C72 C73 1.390(6) . ?
C72 C71 1.393(6) . ?
C55 C65 1.390(6) . ?
C18 C23 1.375(6) . ?
C18 C19 1.396(6) . ?
O6 C71 1.358(5) . ?
O6 74 1.427(5) . ?
C60 C59 1.358(6) . ?
C71 C70 1.380(6) . ?
C16 C7 1.411(6) . ?
C59 C58 1.394(6) . ?
C63 C62 1.369(6) . ?
C63 C64 1.387(6) . ?
C70 C69 1.365(6) . ?
C57 C58 1.371(6) . ?
C65 C64 1.374(6) . ?
C78 C77 1.358(6) . ?
C78 C79 1.372(6) . ?
C78 C81 1.513(6) . ?
C25 C26 1.351(6) . ?
C25 C30 1.400(6) . ?
C9 C10 1.353(6) . ?
C9 C8 1.404(7) . ?
C80 C79 1.378(6) . ?
C4 C12 1.378(6) . ?
C76 C77 1.400(6) . ?
O3 C21 1.362(6) . ?
O3 C24 1.402(6) . ?
C7 C8 1.364(7) . ?
C23 C22 1.399(6) . ?
C19 C20 1.376(6) . ?
C15 C14 1.363(6) . ?
C12 C13 1.380(6) . ?
C21 C20 1.348(7) . ?
C21 C22 1.388(7) . ?
C26 C27 1.397(7) . ?
C30 C29 1.385(8) . ?
C13 C14 1.391(7) . ?
C28 C29 1.361(8) . ?
C28 C27 1.348(8) . ?
C28 C31 1.529(8) . ?

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
O5 S2 O4 121.0(2) . . ?
O5 S2 N52 106.8(2) . . ?
O5 S2 C75 109.6(2) . . ?
O4 S2 N52 105.25(18) . . ?
O4 S2 C75 109.1(2) . . ?
N52 S2 C75 103.5(2) . . ?
O1 S1 N2 105.5(2) . . ?
O1 S1 C25 108.2(2) . . ?
N2 S1 C25 102.7(2) . . ?
O2 S1 O1 121.5(2) . . ?
O2 S1 N2 107.5(2) . . ?
O2 S1 C25 109.8(2) . . ?
C52 N51 C66 114.6(4) . . ?
N51 C52 N52 124.0(4) . . ?
N51 C52 C53 127.4(4) . . ?
C53 C52 N52 108.6(4) . . ?
C2 N1 C16 114.4(4) . . ?
C52 N52 S2 124.1(3) . . ?
C52 N52 C55 107.5(4) . . ?
C55 N52 S2 128.0(3) . . ?
C55 C54 C53 107.3(4) . . ?
C62 C54 C53 134.2(4) . . ?
C62 C54 C55 118.5(4) . . ?
C4 C5 N2 109.3(4) . . ?
C15 C5 N2 129.0(5) . . ?
C15 C5 C4 121.6(5) . . ?
C3 C11 C17 116.9(5) . . ?
C3 C11 C18 121.7(4) . . ?
C17 C11 C18 121.4(4) . . ?
N51 C66 C67 124.0(4) . . ?
N51 C66 C57 116.9(4) . . ?
C57 C66 C67 119.1(4) . . ?
C11 C3 C2 117.8(4) . . ?
C11 C3 C4 134.6(5) . . ?
C2 C3 C4 107.5(4) . . ?
N1 C2 C3 128.1(5) . . ?
N1 C2 N2 124.0(5) . . ?
C3 C2 N2 107.9(4) . . ?
C73 C68 C61 119.8(5) . . ?
C73 C68 C69 117.7(5) . . ?
C69 C68 C61 122.4(4) . . ?
C66 C67 C61 118.7(4) . . ?
C60 C67 C66 118.3(4) . . ?
C60 C67 C61 123.0(4) . . ?
C5 N2 S1 124.7(3) . . ?
C5 N2 C2 107.9(4) . . ?
C2 N2 S1 126.2(3) . . ?
C67 C61 C68 122.4(4) . . ?
C53 C61 C68 120.9(4) . . ?
C53 C61 C67 116.7(4) . . ?
C16 C17 C11 119.2(4) . . ?
C10 C17 C11 122.7(5) . . ?
C10 C17 C16 118.1(5) . . ?
C52 C53 C54 107.8(4) . . ?
C61 C53 C52 118.5(4) . . ?
C61 C53 C54 133.6(4) . . ?
C80 C75 S2 118.4(4) . . ?
C76 C75 S2 119.9(4) . . ?
C76 C75 C80 121.8(4) . . ?
C73 C72 C71 120.0(5) . . ?
C54 C55 N52 108.5(4) . . ?
C65 C55 N52 130.2(4) . . ?
C65 C55 C54 121.2(4) . . ?
C68 C73 C72 121.8(5) . . ?
C23 C18 C11 120.2(5) . . ?
C23 C18 C19 117.6(5) . . ?
C19 C18 C11 122.3(5) . . ?
C71 O6 74 118.7(4) . . ?
C59 C60 C67 121.1(5) . . ?
O6 C71 C72 124.6(5) . . ?
O6 C71 C70 117.5(5) . . ?
C70 C71 C72 117.9(5) . . ?
N1 C16 C17 123.5(5) . . ?
N1 C16 C7 117.0(5) . . ?
C7 C16 C17 119.5(5) . . ?
C60 C59 C58 120.5(5) . . ?
C62 C63 C64 120.1(4) . . ?
C69 C70 C71 122.1(5) . . ?
C58 C57 C66 120.8(5) . . ?
C64 C65 C55 118.1(4) . . ?
C77 C78 C79 118.6(5) . . ?
C77 C78 C81 122.3(5) . . ?
C79 C78 C81 119.1(5) . . ?
C26 C25 S1 122.1(4) . . ?
C26 C25 C30 119.9(5) . . ?
C30 C25 S1 117.9(5) . . ?
C10 C9 C8 120.5(5) . . ?
C79 C80 C75 117.9(5) . . ?
C5 C4 C3 107.3(5) . . ?
C12 C4 C5 119.0(5) . . ?
C12 C4 C3 133.7(5) . . ?
C63 C62 C54 120.3(4) . . ?
C75 C76 C77 118.0(5) . . ?
C21 O3 C24 118.2(5) . . ?
C9 C10 C17 121.3(5) . . ?
C8 C7 C16 120.4(5) . . ?
C65 C64 C63 121.7(5) . . ?
C7 C8 C9 120.2(5) . . ?
C57 C58 C59 120.2(5) . . ?
C18 C23 C22 121.7(5) . . ?
C20 C19 C18 120.6(5) . . ?
C14 C15 C5 117.6(5) . . ?
C78 C77 C76 121.5(5) . . ?
C4 C12 C13 119.8(5) . . ?
C78 C79 C80 122.1(5) . . ?
O3 C21 C22 124.1(5) . . ?
C20 C21 O3 116.0(5) . . ?
C20 C21 C22 119.8(5) . . ?
C25 C26 C27 120.9(5) . . ?
C70 C69 C68 120.5(5) . . ?
C21 C20 C19 121.5(5) . . ?
C29 C30 C25 117.1(6) . . ?
C21 C22 C23 118.8(5) . . ?
C12 C13 C14 120.2(5) . . ?
C15 C14 C13 121.8(5) . . ?
C29 C28 C31 121.8(8) . . ?
C27 C28 C29 118.5(7) . . ?
C27 C28 C31 119.7(8) . . ?
C28 C29 C30 123.3(6) . . ?
C28 C27 C26 120.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
