# 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_sss-p2-3-F
_database_code_depnum_ccdc_archive 'CCDC 1862234'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_chemical_name_systematic        Unknown
_chemical_formula_moiety         'C33 H27 F N2 O4 S'
_chemical_formula_sum            'C33 H27 F N2 O4 S'
_chemical_formula_weight         566.66
_chemical_oxdiff_formula         'C33 H27 N2 O4 S1 F1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.7629(4)
_cell_length_b                   11.7118(6)
_cell_length_c                   13.5050(7)
_cell_angle_alpha                90.002(4)
_cell_angle_beta                 91.798(4)
_cell_angle_gamma                112.093(4)
_cell_volume                     1429.97(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4050
_cell_measurement_theta_min      3.6880
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3159
_exptl_crystal_description       block
_exptl_crystal_F_000             592.5485
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'From dichloromethane and methanol solvent mixture'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11400
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  83.00   1.00    7.50    --   20.84   0.00 -90.00  133
  2  ω     -4.00  35.00   1.00    7.50    --   20.84 -77.00   0.00   39
  3  ω    -15.00  25.00   1.00    7.50    --  -17.33 -99.00  90.00   40
  4  ω      6.00  84.00   1.00    7.50    --   20.84  38.00 120.00   78
  5  ω    -14.00  24.00   1.00    7.50    --  -17.33 -99.00-120.00   38
  6  ω    -64.00 -36.00   1.00    7.50    --  -17.33-178.00-180.00   28
  7  ω    -94.00 -55.00   1.00    7.50    --  -17.33 178.00 120.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361123000
_diffrn_orient_matrix_UB_12      -0.0576867000
_diffrn_orient_matrix_UB_13      -0.0244292000
_diffrn_orient_matrix_UB_21      0.0090568000
_diffrn_orient_matrix_UB_22      0.0301178000
_diffrn_orient_matrix_UB_23      -0.0462920000
_diffrn_orient_matrix_UB_31      0.0690585000
_diffrn_orient_matrix_UB_32      -0.0061710000
_diffrn_orient_matrix_UB_33      -0.0046812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3826
_reflns_number_total             5030
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.5315
_refine_diff_density_min         -0.5795
_refine_diff_density_rms         0.0691
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.7486
_refine_ls_goodness_of_fit_ref   1.0679
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.0679
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+1.1937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1689
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F1B(0.5) F1A(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1), C9(H9), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C13(H13a,H13b)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C32(H32), C20(H20), C29(H29), C19(H19), C18(H18),
 C22(H22), C1(H1a), C26(H26), C17(H17), C31(H31), C2(H2), C5(H5), C24(H24),
 C3(H3), C4(H4)
3.d Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S14 S 0.40608(9) 0.68372(7) 0.11007(5) 0.0400(2) Uani 1.000000 .
O4 O 0.3880(2) 0.7984(2) 0.09798(16) 0.0476(6) Uani 1.000000 .
O3 O 0.3523(3) 0.5906(2) 0.03463(15) 0.0528(6) Uani 1.000000 .
O2 O 0.5251(3) 0.8439(2) 0.47490(17) 0.0626(7) Uani 1.000000 .
N1 N 0.3216(3) 0.6238(2) 0.21192(17) 0.0380(6) Uani 1.000000 .
O1 O 0.3705(3) 0.3850(2) 0.4320(2) 0.0632(7) Uani 1.000000 .
N2 N -0.0143(3) 0.5145(3) 0.3499(2) 0.0554(8) Uani 1.000000 .
C15 C 0.4506(3) 0.7948(3) 0.6395(2) 0.0386(7) Uani 1.000000 .
C8 C 0.2422(3) 0.4927(3) 0.3466(2) 0.0359(7) Uani 1.000000 .
C14 C 0.4419(3) 0.7696(3) 0.5302(2) 0.0398(7) Uani 1.000000 .
C12 C 0.0944(3) 0.5004(3) 0.3469(2) 0.0380(7) Uani 1.000000 .
C9 C 0.3570(3) 0.6163(3) 0.3867(2) 0.0365(7) Uani 1.000000 .
C10 C 0.3628(3) 0.7050(3) 0.3026(2) 0.0387(7) Uani 1.000000 .
C11 C 0.2960(3) 0.4952(3) 0.2385(2) 0.0379(7) Uani 1.000000 .
C27 C 0.5951(3) 0.7155(3) 0.1341(2) 0.0409(7) Uani 1.000000 .
C13 C 0.3243(3) 0.6530(3) 0.4891(2) 0.0426(7) Uani 1.000000 .
C21 C 0.1931(3) 0.3959(3) 0.1702(2) 0.0437(8) Uani 1.000000 .
C16 C 0.3773(4) 0.7052(3) 0.7069(2) 0.0496(8) Uani 1.000000 .
C6 C 0.1109(4) 0.2762(3) 0.4303(3) 0.0483(8) Uani 1.000000 .
C28 C 0.6886(4) 0.8316(3) 0.1648(3) 0.0504(8) Uani 1.000000 .
C7 C 0.2490(4) 0.3810(3) 0.4056(2) 0.0435(7) Uani 1.000000 .
C32 C 0.6482(4) 0.6220(3) 0.1228(3) 0.0541(9) Uani 1.000000 .
C20 C 0.5333(4) 0.9130(3) 0.6741(2) 0.0494(8) Uani 1.000000 .
C30 C 0.8913(4) 0.7607(4) 0.1769(3) 0.0559(9) Uani 1.000000 .
C29 C 0.8360(4) 0.8540(3) 0.1860(3) 0.0565(9) Uani 1.000000 .
C19 C 0.5415(4) 0.9414(4) 0.7737(3) 0.0604(10) Uani 1.000000 .
C18 C 0.4696(4) 0.8521(4) 0.8400(3) 0.0629(10) Uani 1.000000 .
C22 C 0.0672(4) 0.4026(4) 0.1256(2) 0.0544(9) Uani 1.000000 .
C1 C -0.0101(4) 0.2302(3) 0.3645(3) 0.0542(9) Uani 1.000000 .
F1B F 0.1411(5) 0.0885(3) 0.0904(3) 0.0610(11) Uani 0.500000 .
C26 C 0.2215(4) 0.2890(3) 0.1581(3) 0.0583(9) Uani 1.000000 .
C17 C 0.3880(4) 0.7344(4) 0.8071(3) 0.0638(10) Uani 1.000000 .
C31 C 0.7949(4) 0.6456(4) 0.1447(3) 0.0630(10) Uani 1.000000 .
C2 C -0.1348(4) 0.1308(4) 0.3903(4) 0.0688(11) Uani 1.000000 .
C5 C 0.1068(5) 0.2217(4) 0.5218(3) 0.0705(11) Uani 1.000000 .
C23 C -0.0294(5) 0.3011(5) 0.0743(3) 0.0771(14) Uani 1.000000 .
C24 C -0.0046(6) 0.1940(4) 0.0637(3) 0.0827(14) Uani 1.000000 .
C25 C 0.1213(5) 0.1896(4) 0.1042(3) 0.0767(13) Uani 1.000000 .
C3 C -0.1396(6) 0.0789(4) 0.4813(4) 0.0865(15) Uani 1.000000 .
C33 C 1.0509(4) 0.7859(5) 0.1995(3) 0.0786(13) Uani 1.000000 .
C4 C -0.0206(7) 0.1237(4) 0.5466(4) 0.0916(16) Uani 1.000000 .
F1A F -0.1263(9) 0.3010(9) 0.0304(6) 0.157(3) Uani 0.500000 .
H32 H 0.5852(4) 0.5441(3) 0.1007(3) 0.0649(11) Uiso 1.000000 R
H31 H 0.8301(4) 0.5826(4) 0.1377(3) 0.0757(12) Uiso 1.000000 R
H29 H 0.8993(4) 0.9324(3) 0.2067(3) 0.0678(11) Uiso 1.000000 R
H28 H 0.6529(4) 0.8944(3) 0.1711(3) 0.0605(10) Uiso 1.000000 R
H26 H 0.3073(4) 0.2839(3) 0.1860(3) 0.0700(11) Uiso 1.000000 R
H24 H -0.0726(6) 0.1264(4) 0.0296(3) 0.0993(17) Uiso 1.000000 R
H22 H 0.0480(4) 0.4744(4) 0.1300(2) 0.0652(11) Uiso 1.000000 R
H5 H 0.1880(5) 0.2503(4) 0.5658(3) 0.0846(14) Uiso 1.000000 R
H4 H -0.0252(7) 0.0879(4) 0.6085(4) 0.1100(19) Uiso 1.000000 R
H3 H -0.2239(6) 0.0131(4) 0.4991(4) 0.1037(18) Uiso 1.000000 R
H2 H -0.2150(4) 0.0994(4) 0.3458(4) 0.0826(14) Uiso 1.000000 R
H1a H -0.0074(4) 0.2663(3) 0.3029(3) 0.0650(11) Uiso 1.000000 R
H20 H 0.5838(4) 0.9738(3) 0.6296(2) 0.0593(10) Uiso 1.000000 R
H19 H 0.5959(4) 1.0214(4) 0.7960(3) 0.0725(12) Uiso 1.000000 R
H18 H 0.4760(4) 0.8713(4) 0.9073(3) 0.0754(12) Uiso 1.000000 R
H17 H 0.3396(4) 0.6738(4) 0.8523(3) 0.0765(12) Uiso 1.000000 R
H16 H 0.3211(4) 0.6255(3) 0.6850(2) 0.0595(10) Uiso 1.000000 R
H1 H 0.2279(3) 0.6193(2) 0.19780(17) 0.0456(7) Uiso 1.000000 R
H9 H 0.4531(3) 0.6080(3) 0.3915(2) 0.0438(8) Uiso 1.000000 R
H10a H 0.4613(3) 0.7678(3) 0.2981(2) 0.0465(8) Uiso 1.000000 R
H10b H 0.2929(3) 0.7446(3) 0.3120(2) 0.0465(8) Uiso 1.000000 R
H11 H 0.3918(3) 0.4862(3) 0.2417(2) 0.0455(8) Uiso 1.000000 R
H13a H 0.3141(3) 0.5863(3) 0.5345(2) 0.0511(9) Uiso 1.000000 R
H13b H 0.2305(3) 0.6639(3) 0.4853(2) 0.0511(9) Uiso 1.000000 R
H33a H 1.1068(7) 0.8730(5) 0.196(2) 0.118(2) Uiso 1.000000 GR
H33b H 1.0619(6) 0.757(3) 0.2647(10) 0.118(2) Uiso 1.000000 GR
H33c H 1.0865(10) 0.744(2) 0.1519(15) 0.118(2) Uiso 1.000000 GR


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
S14 O4 1.428(2) . ?
S14 O3 1.428(2) . ?
S14 N1 1.643(2) . ?
S14 C27 1.759(3) . ?
O2 C14 1.217(4) . ?
N1 C10 1.499(3) . ?
N1 C11 1.478(4) . ?
N1 H1 0.9100 . ?
O1 C7 1.212(4) . ?
N2 C12 1.135(4) . ?
C15 C14 1.500(4) . ?
C15 C16 1.384(4) . ?
C15 C20 1.387(4) . ?
C8 C12 1.479(4) . ?
C8 C9 1.544(4) . ?
C8 C11 1.564(4) . ?
C8 C7 1.553(4) . ?
C14 C13 1.507(4) . ?
C9 C10 1.527(4) . ?
C9 C13 1.527(4) . ?
C9 H9 0.9800 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C11 C21 1.507(4) . ?
C11 H11 0.9800 . ?
C27 C28 1.377(4) . ?
C27 C32 1.387(4) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C21 C22 1.381(5) . ?
C21 C26 1.391(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C6 C7 1.490(5) . ?
C6 C1 1.390(5) . ?
C6 C5 1.385(5) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C32 C31 1.375(5) . ?
C32 H32 0.9300 . ?
C20 C19 1.379(5) . ?
C20 H20 0.9300 . ?
C30 C29 1.396(5) . ?
C30 C31 1.382(5) . ?
C30 C33 1.494(5) . ?
C29 H29 0.9300 . ?
C19 C18 1.369(5) . ?
C19 H19 0.9300 . ?
C18 C17 1.373(5) . ?
C18 H18 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C1 C2 1.386(5) . ?
C1 H1a 0.9300 . ?
F1B C25 1.283(5) . ?
C26 C25 1.394(5) . ?
C26 H26 0.9300 . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C5 C4 1.389(6) . ?
C5 H5 0.9300 . ?
C23 C24 1.373(7) . ?
C23 F1A 1.101(8) . ?
C24 C25 1.348(7) . ?
C24 H24 0.9300 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C4 H4 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
O3 S14 O4 120.08(14) . . ?
N1 S14 O4 106.03(13) . . ?
N1 S14 O3 106.94(13) . . ?
C27 S14 O4 107.97(14) . . ?
C27 S14 O3 108.81(14) . . ?
C27 S14 N1 106.18(14) . . ?
C10 N1 S14 116.53(19) . . ?
C11 N1 S14 120.80(19) . . ?
C11 N1 C10 110.4(2) . . ?
H1 N1 S14 101.80(9) . . ?
H1 N1 C10 101.80(15) . . ?
H1 N1 C11 101.80(15) . . ?
C16 C15 C14 122.6(3) . . ?
C20 C15 C14 118.5(3) . . ?
C20 C15 C16 118.9(3) . . ?
C9 C8 C12 108.2(2) . . ?
C11 C8 C12 111.0(2) . . ?
C11 C8 C9 99.9(2) . . ?
C7 C8 C12 112.7(2) . . ?
C7 C8 C9 112.1(2) . . ?
C7 C8 C11 112.2(2) . . ?
C15 C14 O2 120.7(3) . . ?
C13 C14 O2 120.4(3) . . ?
C13 C14 C15 119.0(3) . . ?
C8 C12 N2 175.2(3) . . ?
C10 C9 C8 102.8(2) . . ?
C13 C9 C8 114.1(2) . . ?
C13 C9 C10 116.5(3) . . ?
H9 C9 C8 107.64(15) . . ?
H9 C9 C10 107.64(16) . . ?
H9 C9 C13 107.64(16) . . ?
C9 C10 N1 103.8(2) . . ?
H10a C10 N1 111.00(15) . . ?
H10a C10 C9 111.00(16) . . ?
H10b C10 N1 111.00(15) . . ?
H10b C10 C9 111.00(16) . . ?
H10b C10 H10a 109.0 . . ?
C8 C11 N1 100.4(2) . . ?
C21 C11 N1 116.6(2) . . ?
C21 C11 C8 115.0(2) . . ?
H11 C11 N1 108.13(15) . . ?
H11 C11 C8 108.13(15) . . ?
H11 C11 C21 108.13(16) . . ?
C28 C27 S14 120.2(2) . . ?
C32 C27 S14 119.2(3) . . ?
C32 C27 C28 120.5(3) . . ?
C9 C13 C14 113.6(2) . . ?
H13a C13 C14 108.84(17) . . ?
H13a C13 C9 108.84(17) . . ?
H13b C13 C14 108.84(17) . . ?
H13b C13 C9 108.84(16) . . ?
H13b C13 H13a 107.7 . . ?
C22 C21 C11 123.1(3) . . ?
C26 C21 C11 117.8(3) . . ?
C26 C21 C22 118.9(3) . . ?
C17 C16 C15 120.0(3) . . ?
H16 C16 C15 120.02(18) . . ?
H16 C16 C17 120.0(2) . . ?
C1 C6 C7 122.5(3) . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 C1 119.7(3) . . ?
C29 C28 C27 119.5(3) . . ?
H28 C28 C27 120.27(19) . . ?
H28 C28 C29 120.3(2) . . ?
C8 C7 O1 117.0(3) . . ?
C6 C7 O1 122.3(3) . . ?
C6 C7 C8 120.7(3) . . ?
C31 C32 C27 119.3(3) . . ?
H32 C32 C27 120.4(2) . . ?
H32 C32 C31 120.4(2) . . ?
C19 C20 C15 120.6(3) . . ?
H20 C20 C15 119.68(18) . . ?
H20 C20 C19 119.7(2) . . ?
C31 C30 C29 118.1(3) . . ?
C33 C30 C29 120.6(4) . . ?
C33 C30 C31 121.3(4) . . ?
C30 C29 C28 120.9(3) . . ?
H29 C29 C28 119.5(2) . . ?
H29 C29 C30 119.5(2) . . ?
C18 C19 C20 120.1(3) . . ?
H19 C19 C20 119.9(2) . . ?
H19 C19 C18 119.9(2) . . ?
C17 C18 C19 120.0(3) . . ?
H18 C18 C19 120.0(2) . . ?
H18 C18 C17 120.0(2) . . ?
C23 C22 C21 118.8(4) . . ?
H22 C22 C21 120.6(2) . . ?
H22 C22 C23 120.6(3) . . ?
C2 C1 C6 120.3(4) . . ?
H1a C1 C6 119.9(2) . . ?
H1a C1 C2 119.9(3) . . ?
C25 C26 C21 120.0(4) . . ?
H26 C26 C21 120.0(2) . . ?
H26 C26 C25 120.0(3) . . ?
C18 C17 C16 120.4(3) . . ?
H17 C17 C16 119.8(2) . . ?
H17 C17 C18 119.8(2) . . ?
C30 C31 C32 121.7(3) . . ?
H31 C31 C32 119.2(2) . . ?
H31 C31 C30 119.2(2) . . ?
C3 C2 C1 119.9(4) . . ?
H2 C2 C1 120.1(3) . . ?
H2 C2 C3 120.1(3) . . ?
C4 C5 C6 118.8(4) . . ?
H5 C5 C6 120.6(2) . . ?
H5 C5 C4 120.6(3) . . ?
C24 C23 C22 122.9(4) . . ?
F1A C23 C22 123.8(8) . . ?
F1A C23 C24 112.9(7) . . ?
C25 C24 C23 118.1(4) . . ?
H24 C24 C23 121.0(3) . . ?
H24 C24 C25 121.0(3) . . ?
C26 C25 F1B 122.9(5) . . ?
C24 C25 F1B 115.8(4) . . ?
C24 C25 C26 121.3(4) . . ?
C4 C3 C2 120.2(4) . . ?
H3 C3 C2 119.9(3) . . ?
H3 C3 C4 119.9(3) . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C3 C4 C5 121.1(5) . . ?
H4 C4 C5 119.5(3) . . ?
H4 C4 C3 119.5(3) . . ?

_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 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.731
