# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20180702wangzhiguo-1
_audit_block_doi                 10.5517/ccdc.csd.cc20bq7b
_database_code_depnum_ccdc_archive 'CCDC 1857341'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_audit_creation_date             2018-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H24 F3 N O2 S'
_chemical_formula_sum            'C35 H24 F3 N O2 S'
_chemical_formula_weight         579.61
_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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.1091(2)
_cell_length_b                   14.3255(3)
_cell_length_c                   22.0866(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.388(2)
_cell_angle_gamma                90
_cell_volume                     2825.39(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17093
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      71.2770
_cell_measurement_theta_min      4.9600
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73243
_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_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.577
_diffrn_reflns_theta_min         3.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -24.00   1.00    3.00    --  -40.81 -57.00-180.00   89
  2  ω     -1.00  47.00   1.00    3.00    --   40.81 -38.00-180.00   48
  3  ω     95.00 173.00   1.00    5.00    --  100.91 125.00  90.00   78
  4  ω     47.00  98.00   1.00    5.00    --  100.91 -95.00 120.00   51
  5  ω     82.00 160.00   1.00    5.00    --  100.91  45.00  90.00   78
  6  ω    109.00 135.00   1.00    5.00    --  100.91 125.00 120.00   26
  7  ω    125.00 157.00   1.00    5.00    --  100.91 125.00-180.00   32
  8  ω    -63.00  25.00   1.00    3.00    --  -40.81  38.00 120.00   88
  9  ω    -69.00  29.00   1.00    3.00    --  -40.81  57.00 -30.00   98
 10  ω     33.00  76.00   1.00    3.00    --   40.81-141.00-134.00   43
 11  ω     40.00  66.00   1.00    3.00    --   40.81 -99.00  90.00   26
 12  ω    106.00 157.00   1.00    5.00    --  100.29 125.00 -30.00   51
 13  ω     49.00 112.00   1.00    5.00    --  100.29-125.00-150.00   63
 14  ω     90.00 117.00   1.00    5.00    --  100.29-125.00 -30.00   27
 15  ω     98.00 126.00   1.00    5.00    --  100.29 -45.00 -30.00   28
 16  ω     39.00  84.00   1.00    5.00    --  100.29-125.00 -30.00   45
 17  ω     32.00  88.00   1.00    5.00    --  100.29 -45.00 -30.00   56
 18  ω     69.00  95.00   1.00    5.00    --  100.29 -95.00 -30.00   26
 19  ω     96.00 170.00   1.00    5.00    --  100.29  61.00  30.00   74
 20  ω     76.00 107.00   1.00    5.00    --  100.29-125.00  90.00   31
 21  ω     24.00  50.00   1.00    5.00    --  100.29 -95.00 -30.00   26
 22  ω     30.00  56.00   1.00    5.00    --  100.29 -61.00  90.00   26
 23  ω    128.00 165.00   1.00    5.00    --  100.29 125.00   0.00   37
 24  ω     73.00 157.00   1.00    5.00    --  100.29  30.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400124000
_diffrn_orient_matrix_UB_12      -0.1015751000
_diffrn_orient_matrix_UB_13      -0.0195236000
_diffrn_orient_matrix_UB_21      -0.0161028000
_diffrn_orient_matrix_UB_22      0.0278747000
_diffrn_orient_matrix_UB_23      -0.0683468000
_diffrn_orient_matrix_UB_31      0.1670517000
_diffrn_orient_matrix_UB_32      -0.0217431000
_diffrn_orient_matrix_UB_33      0.0032162000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5034
_reflns_number_total             5423
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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         0.343
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.038
_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)+(0.0434P)²+1.3869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C27(H27), C6(H6), C20(H20), C5(H5), C30(H30), C16(H16),
 C9(H9), C33(H33), C13(H13), C23(H23), C32(H32), C31(H31), C10(H10), C4(H4),
 C26(H26), C11(H11), C12(H12), C24(H24), C19(H19), C18(H18), C17(H17), C25(H25)
;
_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 0.41991(3) 0.69928(2) 0.57467(2) 0.02279(10) Uani 1 1 d . . . . .
F2 F 0.45590(11) 0.85128(6) 0.64190(5) 0.0377(2) Uani 1 1 d . . . . .
F1 F 0.49156(11) 0.72514(7) 0.69533(4) 0.0363(2) Uani 1 1 d . . . . .
O2 O 0.35841(12) 0.76057(8) 0.52519(5) 0.0346(3) Uani 1 1 d . . . . .
F3 F 0.26868(11) 0.76507(9) 0.65191(6) 0.0551(3) Uani 1 1 d . . . . .
O1 O 0.34848(12) 0.61164(8) 0.58054(6) 0.0359(3) Uani 1 1 d . . . . .
N1 N 0.59872(12) 0.69059(8) 0.58802(5) 0.0216(2) Uani 1 1 d . . . . .
C14 C 0.92654(14) 0.68064(9) 0.68006(6) 0.0166(3) Uani 1 1 d . . . . .
C28 C 0.87980(14) 0.76939(9) 0.59076(6) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.89808(14) 0.51370(9) 0.64012(6) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.88928(13) 0.61626(9) 0.63485(6) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.96184(15) 0.66526(9) 0.74779(6) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.67724(14) 0.66238(9) 0.54830(6) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.84705(14) 0.66644(9) 0.57259(6) 0.0166(3) Uani 1 1 d . . . . .
C29 C 0.84500(14) 0.84685(9) 0.54609(6) 0.0177(3) Uani 1 1 d . . . . .
C21 C 0.92053(14) 0.77525(9) 0.65283(6) 0.0167(3) Uani 1 1 d . . . . .
C34 C 0.91233(15) 0.85362(10) 0.49448(6) 0.0208(3) Uani 1 1 d . . . . .
H34 H 0.9795 0.8080 0.4873 0.025 Uiso 1 1 calc R . . . .
C22 C 0.95960(14) 0.86091(9) 0.68984(6) 0.0178(3) Uani 1 1 d . . . . .
C3 C 0.62129(15) 0.63177(10) 0.48638(6) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.5187 0.6316 0.4708 0.026 Uiso 1 1 calc R . . . .
C27 C 1.06348(15) 0.92348(10) 0.67412(6) 0.0221(3) Uani 1 1 d . . . . .
H27 H 1.0994 0.9142 0.6380 0.027 Uiso 1 1 calc R . . . .
C6 C 0.93838(15) 0.63136(9) 0.52781(6) 0.0198(3) Uani 1 1 d . . . . .
H6 H 1.0421 0.6304 0.5399 0.024 Uiso 1 1 calc R . . . .
C20 C 1.09401(16) 0.69988(10) 0.78375(6) 0.0224(3) Uani 1 1 d . . . . .
H20 H 1.1654 0.7277 0.7648 0.027 Uiso 1 1 calc R . . . .
C5 C 0.87686(16) 0.60149(10) 0.47125(6) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.9377 0.5795 0.4452 0.027 Uiso 1 1 calc R . . . .
C30 C 0.74371(15) 0.91626(10) 0.55561(6) 0.0214(3) Uani 1 1 d . . . . .
H30 H 0.6978 0.9125 0.5896 0.026 Uiso 1 1 calc R . . . .
C16 C 0.85696(17) 0.62301(10) 0.77694(7) 0.0256(3) Uani 1 1 d . . . . .
H16 H 0.7691 0.5989 0.7534 0.031 Uiso 1 1 calc R . . . .
C9 C 0.79824(15) 0.45432(10) 0.60214(7) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.7227 0.4797 0.5721 0.027 Uiso 1 1 calc R . . . .
C33 C 0.87898(16) 0.92823(10) 0.45400(6) 0.0247(3) Uani 1 1 d . . . . .
H33 H 0.9242 0.9324 0.4199 0.030 Uiso 1 1 calc R . . . .
C13 C 1.01321(16) 0.47244(10) 0.68321(6) 0.0237(3) Uani 1 1 d . . . . .
H13 H 1.0828 0.5103 0.7083 0.028 Uiso 1 1 calc R . . . .
C23 C 0.90207(16) 0.87883(10) 0.74300(6) 0.0240(3) Uani 1 1 d . . . . .
H23 H 0.8293 0.8398 0.7534 0.029 Uiso 1 1 calc R . . . .
C32 C 0.77878(16) 0.99651(10) 0.46410(7) 0.0253(3) Uani 1 1 d . . . . .
H32 H 0.7569 1.0463 0.4368 0.030 Uiso 1 1 calc R . . . .
C31 C 0.71114(16) 0.99047(10) 0.51501(7) 0.0243(3) Uani 1 1 d . . . . .
H31 H 0.6439 1.0363 0.5219 0.029 Uiso 1 1 calc R . . . .
C10 C 0.81018(17) 0.35784(10) 0.60862(7) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.7418 0.3195 0.5833 0.033 Uiso 1 1 calc R . . . .
C4 C 0.71637(17) 0.60312(10) 0.45032(6) 0.0243(3) Uani 1 1 d . . . . .
H4 H 0.6767 0.5836 0.4103 0.029 Uiso 1 1 calc R . . . .
C26 C 1.11399(18) 0.99922(10) 0.71151(7) 0.0303(3) Uani 1 1 d . . . . .
H26 H 1.1834 1.0402 0.7005 0.036 Uiso 1 1 calc R . . . .
C11 C 0.92290(17) 0.31857(10) 0.65231(7) 0.0281(3) Uani 1 1 d . . . . .
H11 H 0.9299 0.2541 0.6570 0.034 Uiso 1 1 calc R . . . .
C12 C 1.02550(17) 0.37657(11) 0.68915(7) 0.0280(3) Uani 1 1 d . . . . .
H12 H 1.1031 0.3508 0.7180 0.034 Uiso 1 1 calc R . . . .
C24 C 0.95355(19) 0.95482(11) 0.78022(7) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.9154 0.9661 0.8156 0.039 Uiso 1 1 calc R . . . .
C19 C 1.11948(18) 0.69310(11) 0.84759(7) 0.0302(3) Uani 1 1 d . . . . .
H19 H 1.2081 0.7160 0.8712 0.036 Uiso 1 1 calc R . . . .
C35 C 0.41046(17) 0.76427(11) 0.64536(7) 0.0285(3) Uani 1 1 d . . . . .
C18 C 1.0135(2) 0.65246(12) 0.87635(7) 0.0350(4) Uani 1 1 d . . . . .
H18 H 1.0299 0.6491 0.9192 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8827(2) 0.61671(12) 0.84095(7) 0.0339(4) Uani 1 1 d . . . . .
H17 H 0.8121 0.5884 0.8601 0.041 Uiso 1 1 calc R . . . .
C25 C 1.06105(19) 1.01381(11) 0.76518(7) 0.0350(4) Uani 1 1 d . . . . .
H25 H 1.0976 1.0632 0.7912 0.042 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 O2 1.4273(12) . ?
S1 O1 1.4318(12) . ?
S1 N1 1.6018(11) . ?
S1 C35 1.8344(16) . ?
F2 C35 1.3203(18) . ?
F1 C35 1.3251(18) . ?
F3 C35 1.3277(18) . ?
N1 C2 1.3007(18) . ?
C14 C7 1.3525(19) . ?
C14 C15 1.4831(18) . ?
C14 C21 1.4795(18) . ?
C28 C1 1.5420(18) . ?
C28 C29 1.4772(18) . ?
C28 C21 1.3501(18) . ?
C8 C7 1.4747(18) . ?
C8 C9 1.3975(19) . ?
C8 C13 1.4004(19) . ?
C7 C1 1.5318(17) . ?
C15 C20 1.3959(19) . ?
C15 C16 1.392(2) . ?
C2 C1 1.5350(17) . ?
C2 C3 1.4309(18) . ?
C1 C6 1.4994(18) . ?
C29 C34 1.4002(19) . ?
C29 C30 1.4004(19) . ?
C21 C22 1.4784(18) . ?
C34 C33 1.388(2) . ?
C22 C27 1.3961(19) . ?
C22 C23 1.4009(19) . ?
C3 C4 1.351(2) . ?
C27 C26 1.386(2) . ?
C6 C5 1.335(2) . ?
C20 C19 1.386(2) . ?
C5 C4 1.444(2) . ?
C30 C31 1.385(2) . ?
C16 C17 1.390(2) . ?
C9 C10 1.392(2) . ?
C33 C32 1.386(2) . ?
C13 C12 1.382(2) . ?
C23 C24 1.389(2) . ?
C32 C31 1.387(2) . ?
C10 C11 1.382(2) . ?
C26 C25 1.381(2) . ?
C11 C12 1.388(2) . ?
C24 C25 1.383(3) . ?
C19 C18 1.385(2) . ?
C18 C17 1.388(2) . ?

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
O2 S1 O1 119.48(7) . . ?
O2 S1 N1 114.83(7) . . ?
O2 S1 C35 105.20(7) . . ?
O1 S1 N1 112.27(7) . . ?
O1 S1 C35 105.63(7) . . ?
N1 S1 C35 95.73(6) . . ?
C2 N1 S1 125.07(10) . . ?
C7 C14 C15 128.04(12) . . ?
C7 C14 C21 109.92(11) . . ?
C21 C14 C15 121.97(11) . . ?
C29 C28 C1 122.66(11) . . ?
C21 C28 C1 108.90(11) . . ?
C21 C28 C29 127.67(12) . . ?
C9 C8 C7 122.70(12) . . ?
C9 C8 C13 117.53(12) . . ?
C13 C8 C7 119.73(12) . . ?
C14 C7 C8 128.27(12) . . ?
C14 C7 C1 108.95(11) . . ?
C8 C7 C1 122.58(11) . . ?
C20 C15 C14 120.79(12) . . ?
C16 C15 C14 119.95(12) . . ?
C16 C15 C20 119.02(13) . . ?
N1 C2 C1 113.76(11) . . ?
N1 C2 C3 126.89(12) . . ?
C3 C2 C1 119.33(11) . . ?
C7 C1 C28 102.35(10) . . ?
C7 C1 C2 110.68(10) . . ?
C2 C1 C28 104.90(10) . . ?
C6 C1 C28 112.84(11) . . ?
C6 C1 C7 111.17(11) . . ?
C6 C1 C2 114.13(11) . . ?
C34 C29 C28 121.67(12) . . ?
C30 C29 C28 119.59(12) . . ?
C30 C29 C34 118.73(12) . . ?
C28 C21 C14 109.67(12) . . ?
C28 C21 C22 126.93(12) . . ?
C22 C21 C14 123.37(11) . . ?
C33 C34 C29 120.15(13) . . ?
C27 C22 C21 119.77(12) . . ?
C27 C22 C23 118.34(13) . . ?
C23 C22 C21 121.77(12) . . ?
C4 C3 C2 120.52(12) . . ?
C26 C27 C22 121.08(14) . . ?
C5 C6 C1 122.67(12) . . ?
C19 C20 C15 120.40(14) . . ?
C6 C5 C4 120.40(13) . . ?
C31 C30 C29 120.73(13) . . ?
C17 C16 C15 120.37(14) . . ?
C10 C9 C8 120.96(13) . . ?
C32 C33 C34 120.48(13) . . ?
C12 C13 C8 121.31(13) . . ?
C24 C23 C22 120.09(14) . . ?
C33 C32 C31 119.90(13) . . ?
C30 C31 C32 120.01(13) . . ?
C11 C10 C9 120.55(14) . . ?
C3 C4 C5 122.86(13) . . ?
C25 C26 C27 119.92(15) . . ?
C10 C11 C12 119.15(14) . . ?
C13 C12 C11 120.45(14) . . ?
C25 C24 C23 120.62(14) . . ?
C18 C19 C20 120.29(15) . . ?
F2 C35 S1 111.21(11) . . ?
F2 C35 F1 108.55(13) . . ?
F2 C35 F3 108.73(13) . . ?
F1 C35 S1 112.46(10) . . ?
F1 C35 F3 107.89(13) . . ?
F3 C35 S1 107.89(11) . . ?
C19 C18 C17 119.70(14) . . ?
C18 C17 C16 120.21(15) . . ?
C26 C25 C24 119.84(14) . . ?


_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 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.648
