# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_s-1
_database_code_depnum_ccdc_archive 'CCDC 1852203'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H26 N4 O6 S'
_chemical_formula_sum            'C31 H26 N4 O6 S'
_chemical_compound_source        synthesized
_chemical_formula_weight         582.62
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H O S N'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.5644(2)
_cell_length_b                   19.5682(6)
_cell_length_c                   9.8133(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.002(3)
_cell_angle_gamma                90
_cell_volume                     1403.07(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2480
_cell_measurement_theta_min      3.4710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11881
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.365
_diffrn_reflns_theta_min         3.480
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -14.00   0.50   12.00    --   -9.95 -79.00  15.00   50
  2  ω     20.00  45.00   0.50   12.00    --   -9.95  79.00 139.00   50
  3  ω    -10.00  36.00   0.50   12.00    --   10.22  79.00 139.00   92
  4  ω     -4.00  21.00   0.50   12.00    --   10.22 -79.00  15.00   50
  5  ω    -74.00  13.00   0.50   12.00    --   -9.95 -77.00-180.00  174
  6  ω    -73.00   8.00   0.50   12.00    --   -9.95 -57.00 -30.00  162
  7  ω     13.00  74.00   0.50   12.00    --   10.22  38.00 -90.00  122
  8  ω     -3.00  71.00   0.50   12.00    --   10.22  38.00 150.00  148
  9  ω     29.00  59.00   0.50   12.00    --   10.22-125.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0735152000
_diffrn_orient_matrix_UB_12      0.0065955000
_diffrn_orient_matrix_UB_13      0.0600533000
_diffrn_orient_matrix_UB_21      -0.0446042000
_diffrn_orient_matrix_UB_22      0.0301226000
_diffrn_orient_matrix_UB_23      0.0138376000
_diffrn_orient_matrix_UB_31      -0.0449096000
_diffrn_orient_matrix_UB_32      -0.0190740000
_diffrn_orient_matrix_UB_33      0.0425328000
_diffrn_oxdiff_ac3_digest_frames 
;
017074e095b922aaedd60a5fbae4e0296a0002551bf
;
_diffrn_oxdiff_ac3_digest_hkl    
;
010dd40d9c965c77670c734e7a26d0cfbb9aa0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.749
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                4471
_reflns_number_total             5108
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 1631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C28(H28), C11(H11), C21(H21), C10(H10), C31(H31), C8(H8),
 C20(H20), C7(H7), C24(H24), C30(H30), C23(H23), C18(H18), C17(H17), C16(H16),
 C15(H15)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.45876(9) 0.50874(3) 0.68872(7) 0.05042(18) Uani 1 1 d . . . . .
O4 O 0.63971(19) 0.54632(9) 0.65984(16) 0.0453(4) Uani 1 1 d . . . . .
O6 O 0.3514(3) 0.48504(10) 0.5567(2) 0.0657(5) Uani 1 1 d . . . . .
O7 O 0.5230(3) 0.46167(11) 0.8002(2) 0.0677(5) Uani 1 1 d . . . . .
N2 N 0.9028(3) 0.47653(11) 0.7455(2) 0.0469(5) Uani 1 1 d . . . . .
O3 O 0.8171(3) 0.62336(11) 0.3940(2) 0.0755(6) Uani 1 1 d . . . . .
N1 N 1.0091(3) 0.43117(11) 0.6979(2) 0.0489(5) Uani 1 1 d . . . . .
C26 C 0.9489(3) 0.49383(14) 0.8920(2) 0.0466(6) Uani 1 1 d . . . . .
N3 N 0.3078(4) 0.25270(18) 0.0794(5) 0.0885(9) Uani 1 1 d . . . . .
C2 C 0.7902(3) 0.47384(12) 0.5128(2) 0.0431(5) Uani 1 1 d . . . . .
C3 C 0.7697(3) 0.50170(13) 0.6356(2) 0.0425(5) Uani 1 1 d . . . . .
C9 C 0.4060(4) 0.31234(16) 0.1507(4) 0.0618(8) Uani 1 1 d . . . . .
C19 C 0.3590(3) 0.57962(14) 0.7449(3) 0.0490(6) Uani 1 1 d . . . . .
C6 C 0.5924(3) 0.42347(13) 0.2883(3) 0.0450(6) Uani 1 1 d . . . . .
N4 N 0.3547(4) 0.66512(15) 0.3398(3) 0.0793(8) Uani 1 1 d . . . . .
O1 O 0.2797(4) 0.20502(15) 0.1520(4) 0.1155(10) Uani 1 1 d . . . . .
C12 C 0.5623(3) 0.54756(14) 0.3344(3) 0.0483(6) Uani 1 1 d . . . . .
H12A H 0.491100 0.546353 0.236846 0.058 Uiso 1 1 calc R . . . .
H12B H 0.477693 0.542638 0.393104 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6920(3) 0.48658(12) 0.3607(2) 0.0445(6) Uani 1 1 d . . . . .
H5 H 0.787202 0.496901 0.312427 0.053 Uiso 1 1 calc R . . . .
C27 C 0.9171(4) 0.55816(16) 0.9361(3) 0.0597(7) Uani 1 1 d . . . . .
H27 H 0.861273 0.591140 0.870787 0.072 Uiso 1 1 calc R . . . .
C1 C 0.9409(3) 0.42937(13) 0.5591(3) 0.0468(6) Uani 1 1 d . . . . .
C29 C 1.0542(4) 0.52613(18) 1.1747(3) 0.0643(8) Uani 1 1 d . . . . .
H29 H 1.089642 0.537000 1.270186 0.077 Uiso 1 1 calc R . . . .
C28 C 0.9689(4) 0.57349(17) 1.0788(3) 0.0658(8) Uani 1 1 d . . . . .
H28 H 0.944993 0.616691 1.109261 0.079 Uiso 1 1 calc R . . . .
C11 C 0.5585(4) 0.41700(15) 0.1432(3) 0.0567(7) Uani 1 1 d . . . . .
H11 H 0.600791 0.450457 0.092177 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6529(4) 0.61621(14) 0.3631(3) 0.0516(6) Uani 1 1 d . . . . .
C21 C 0.1503(4) 0.67209(19) 0.6978(4) 0.0783(9) Uani 1 1 d . . . . .
H21 H 0.060557 0.696643 0.633888 0.094 Uiso 1 1 calc R . . . .
C10 C 0.4629(4) 0.36168(17) 0.0730(3) 0.0654(8) Uani 1 1 d . . . . .
H10 H 0.437965 0.358123 -0.024596 0.078 Uiso 1 1 calc R . . . .
C22 C 0.2050(4) 0.69356(17) 0.8349(4) 0.0659(8) Uani 1 1 d . . . . .
C4 C 1.0217(4) 0.38233(16) 0.4717(3) 0.0611(7) Uani 1 1 d . . . . .
H4A H 1.142560 0.369200 0.523928 0.092 Uiso 1 1 calc GR . . . .
H4B H 1.028192 0.405188 0.386569 0.092 Uiso 1 1 calc GR . . . .
H4C H 0.946407 0.342347 0.448417 0.092 Uiso 1 1 calc GR . . . .
O2 O 0.2545(5) 0.25263(19) -0.0473(4) 0.1323(13) Uani 1 1 d . . . . .
C31 C 1.0328(4) 0.44471(18) 0.9882(3) 0.0637(8) Uani 1 1 d . . . . .
H31 H 1.052114 0.400845 0.958503 0.076 Uiso 1 1 calc R . . . .
C8 C 0.4378(4) 0.31690(16) 0.2955(3) 0.0629(8) Uani 1 1 d . . . . .
H8 H 0.398074 0.282768 0.346475 0.076 Uiso 1 1 calc R . . . .
C14 C 0.5293(5) 0.67703(15) 0.3447(3) 0.0591(7) Uani 1 1 d . . . . .
C20 C 0.2251(4) 0.61477(18) 0.6516(3) 0.0680(8) Uani 1 1 d . . . . .
H20 H 0.184509 0.600467 0.558369 0.082 Uiso 1 1 calc R . . . .
C7 C 0.5297(4) 0.37318(15) 0.3622(3) 0.0551(6) Uani 1 1 d . . . . .
H7 H 0.550042 0.377396 0.459442 0.066 Uiso 1 1 calc R . . . .
C24 C 0.4133(4) 0.59878(18) 0.8855(3) 0.0695(8) Uani 1 1 d . . . . .
H24 H 0.501054 0.573605 0.949873 0.083 Uiso 1 1 calc R . . . .
C30 C 1.0878(4) 0.4620(2) 1.1297(3) 0.0730(9) Uani 1 1 d . . . . .
H30 H 1.148149 0.429914 1.195182 0.088 Uiso 1 1 calc R . . . .
C23 C 0.3360(5) 0.65517(19) 0.9281(3) 0.0766(10) Uani 1 1 d . . . . .
H23 H 0.372339 0.668162 1.022400 0.092 Uiso 1 1 calc R . . . .
C18 C 0.5963(6) 0.74089(17) 0.3263(3) 0.0819(10) Uani 1 1 d . . . . .
H18 H 0.719505 0.747442 0.331177 0.098 Uiso 1 1 calc R . . . .
C25 C 0.1272(5) 0.7572(2) 0.8834(5) 0.1020(14) Uani 1 1 d . . . . .
H25A H 0.220184 0.791814 0.906062 0.153 Uiso 1 1 calc GR . . . .
H25B H 0.085470 0.746990 0.965614 0.153 Uiso 1 1 calc GR . . . .
H25C H 0.026326 0.773420 0.809579 0.153 Uiso 1 1 calc GR . . . .
C17 C 0.4743(9) 0.79492(19) 0.3004(4) 0.1079(16) Uani 1 1 d . . . . .
H17 H 0.514125 0.838571 0.285372 0.129 Uiso 1 1 calc R . . . .
C16 C 0.2966(9) 0.7838(3) 0.2970(4) 0.1133(17) Uani 1 1 d . . . . .
H16 H 0.213262 0.819704 0.280616 0.136 Uiso 1 1 calc R . . . .
C15 C 0.2409(6) 0.7182(2) 0.3182(4) 0.1056(14) Uani 1 1 d . . . . .
H15 H 0.119153 0.710875 0.317229 0.127 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 O4 1.6418(16) . ?
S1 O6 1.418(2) . ?
S1 O7 1.417(2) . ?
S1 C19 1.735(3) . ?
O4 C3 1.381(3) . ?
N2 N1 1.359(3) . ?
N2 C26 1.430(3) . ?
N2 C3 1.362(3) . ?
O3 C13 1.209(3) . ?
N1 C1 1.327(3) . ?
C26 C27 1.372(4) . ?
C26 C31 1.381(4) . ?
N3 C9 1.461(4) . ?
N3 O1 1.226(4) . ?
N3 O2 1.204(4) . ?
C2 C3 1.368(3) . ?
C2 C5 1.506(3) . ?
C2 C1 1.413(3) . ?
C9 C10 1.367(4) . ?
C9 C8 1.381(4) . ?
C19 C20 1.363(4) . ?
C19 C24 1.386(4) . ?
C6 C5 1.524(3) . ?
C6 C11 1.385(3) . ?
C6 C7 1.377(4) . ?
N4 C14 1.330(4) . ?
N4 C15 1.330(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C5 1.524(4) . ?
C12 C13 1.501(4) . ?
C5 H5 0.9800 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(4) . ?
C1 C4 1.492(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.359(4) . ?
C29 C30 1.375(5) . ?
C28 H28 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.382(4) . ?
C13 C14 1.495(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(4) . ?
C21 C20 1.384(5) . ?
C10 H10 0.9300 . ?
C22 C23 1.383(5) . ?
C22 C25 1.507(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(4) . ?
C14 C18 1.378(4) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.364(5) . ?
C30 H30 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.383(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.353(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(7) . ?
C15 H15 0.9300 . ?

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
O4 S1 C19 98.47(11) . . ?
O6 S1 O4 107.15(10) . . ?
O6 S1 C19 111.00(12) . . ?
O7 S1 O4 106.86(10) . . ?
O7 S1 O6 119.62(13) . . ?
O7 S1 C19 111.39(12) . . ?
C3 O4 S1 114.15(15) . . ?
N1 N2 C26 119.22(18) . . ?
N1 N2 C3 110.27(19) . . ?
C3 N2 C26 130.4(2) . . ?
C1 N1 N2 105.23(18) . . ?
C27 C26 N2 121.1(2) . . ?
C27 C26 C31 120.7(2) . . ?
C31 C26 N2 118.1(2) . . ?
O1 N3 C9 118.2(4) . . ?
O2 N3 C9 119.3(4) . . ?
O2 N3 O1 122.5(3) . . ?
C3 C2 C5 131.9(2) . . ?
C3 C2 C1 103.2(2) . . ?
C1 C2 C5 124.8(2) . . ?
N2 C3 O4 120.40(19) . . ?
N2 C3 C2 108.9(2) . . ?
C2 C3 O4 130.7(2) . . ?
C10 C9 N3 119.4(3) . . ?
C10 C9 C8 122.1(3) . . ?
C8 C9 N3 118.4(3) . . ?
C20 C19 S1 119.9(2) . . ?
C20 C19 C24 120.6(3) . . ?
C24 C19 S1 119.4(2) . . ?
C11 C6 C5 119.4(2) . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 C11 118.6(2) . . ?
C14 N4 C15 117.7(4) . . ?
H12A C12 H12B 107.5 . . ?
C5 C12 H12A 108.5 . . ?
C5 C12 H12B 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C13 C12 C5 115.2(2) . . ?
C2 C5 C6 112.7(2) . . ?
C2 C5 C12 115.3(2) . . ?
C2 C5 H5 106.2 . . ?
C6 C5 C12 109.66(19) . . ?
C6 C5 H5 106.2 . . ?
C12 C5 H5 106.2 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
N1 C1 C2 112.4(2) . . ?
N1 C1 C4 119.9(2) . . ?
C2 C1 C4 127.7(2) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
O3 C13 C12 122.7(3) . . ?
O3 C13 C14 120.5(3) . . ?
C14 C13 C12 116.7(2) . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C25 121.5(3) . . ?
C23 C22 C25 120.8(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C31 H31 120.6 . . ?
C26 C31 C30 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
C9 C8 H8 120.9 . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 H8 120.9 . . ?
N4 C14 C13 116.7(3) . . ?
N4 C14 C18 123.3(3) . . ?
C18 C14 C13 119.9(3) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C19 C24 H24 120.5 . . ?
C23 C24 C19 118.9(3) . . ?
C23 C24 H24 120.5 . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C14 C18 H18 121.1 . . ?
C14 C18 C17 117.9(4) . . ?
C17 C18 H18 121.1 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
N4 C15 C16 122.6(5) . . ?
N4 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.737

