# Electronic Supplementary Material (ESI) for Organic 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc226nhg
_database_code_depnum_ccdc_archive 'CCDC 1913025'
loop_
_audit_author_name
_audit_author_address
'Shun-Yi Wang'
;Soochow University
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H17 F2 N3 O2 S'
_chemical_formula_sum            'C20 H17 F2 N3 O2 S'
_chemical_formula_weight         401.42

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   26.374(4)
_cell_length_b                   13.5986(14)
_cell_length_c                   10.7748(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.102(11)
_cell_angle_gamma                90
_cell_volume                     3864.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2266
_cell_measurement_theta_min      3.4110
_cell_measurement_theta_max      21.8510

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measurement_method       ?
_diffrn_reflns_number            15744
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6822
_reflns_number_gt                3570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013/6 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.3069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6822
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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_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 0.07002(4) 0.45153(7) 0.80906(8) 0.0502(3) Uani 1 1 d . . . . .
S2 S 0.44568(4) 0.31858(7) 0.60700(9) 0.0572(3) Uani 1 1 d . . . . .
O1 O 0.06683(11) 0.43470(19) 0.6775(2) 0.0665(8) Uani 1 1 d . . . . .
O2 O 0.02440(10) 0.48913(18) 0.8662(2) 0.0623(7) Uani 1 1 d . . . . .
O3 O 0.43689(11) 0.34081(19) 0.4789(2) 0.0663(8) Uani 1 1 d . . . . .
O4 O 0.48345(11) 0.37822(18) 0.6699(2) 0.0691(8) Uani 1 1 d . . . . .
N1 N 0.09246(13) 0.3575(2) 0.8752(3) 0.0597(9) Uani 1 1 d . . . . .
N2 N 0.08796(13) 0.2089(2) 0.9727(3) 0.0564(9) Uani 1 1 d . . . . .
H2 H 0.076341 0.175564 1.034262 0.068 Uiso 1 1 calc R U . . .
N3 N 0.02243(13) 0.3166(2) 1.0034(3) 0.0545(8) Uani 1 1 d . . . . .
H3 H 0.012169 0.376599 1.001160 0.065 Uiso 1 1 calc R U . . .
N4 N 0.45586(13) 0.2042(2) 0.6183(3) 0.0605(9) Uani 1 1 d . . . . .
N5 N 0.53259(13) 0.2059(2) 0.7333(3) 0.0615(9) Uani 1 1 d . . . . .
H5 H 0.535361 0.268043 0.720259 0.074 Uiso 1 1 calc R U . . .
N6 N 0.48665(12) 0.0637(2) 0.7015(3) 0.0538(8) Uani 1 1 d . . . . .
H6 H 0.511407 0.032209 0.735072 0.065 Uiso 1 1 calc R U . . .
F1 F 0.23868(16) 0.0322(4) 0.7025(4) 0.197(2) Uani 1 1 d . . . . .
F2 F -0.10681(12) 0.0650(2) 1.2475(2) 0.1101(11) Uani 1 1 d . . . . .
F3 F 0.68841(13) 0.0471(2) 1.0072(3) 0.1403(14) Uani 1 1 d . . . . .
F4 F 0.31912(14) -0.1483(3) 0.5601(4) 0.1621(18) Uani 1 1 d . . . . .
C1 C 0.2283(2) 0.7689(4) 0.8870(5) 0.113(2) Uani 1 1 d . . . . .
H1A H 0.255921 0.745677 0.937332 0.170 Uiso 1 1 calc R U . . .
H1B H 0.212258 0.823519 0.927419 0.170 Uiso 1 1 calc R U . . .
H1C H 0.241017 0.789436 0.807700 0.170 Uiso 1 1 calc R U . . .
C2 C 0.19009(19) 0.6868(3) 0.8691(5) 0.0737(13) Uani 1 1 d . . . . .
C3 C 0.1632(2) 0.6462(4) 0.9658(4) 0.0858(16) Uani 1 1 d . . . . .
H3A H 0.169510 0.668663 1.045924 0.103 Uiso 1 1 calc R U . . .
C4 C 0.12769(19) 0.5742(3) 0.9489(3) 0.0742(14) Uani 1 1 d . . . . .
H4 H 0.109842 0.549561 1.016398 0.089 Uiso 1 1 calc R U . . .
C5 C 0.11845(15) 0.5386(2) 0.8320(3) 0.0468(9) Uani 1 1 d . . . . .
C6 C 0.14535(16) 0.5753(3) 0.7334(3) 0.0596(11) Uani 1 1 d . . . . .
H6A H 0.139557 0.550915 0.653992 0.072 Uiso 1 1 calc R U . . .
C7 C 0.18090(18) 0.6482(3) 0.7516(4) 0.0701(12) Uani 1 1 d . . . . .
H7 H 0.199088 0.671938 0.684107 0.084 Uiso 1 1 calc R U . . .
C8 C 0.06647(16) 0.2971(3) 0.9471(3) 0.0498(10) Uani 1 1 d . . . . .
C9 C 0.12875(16) 0.1684(3) 0.9031(4) 0.0534(10) Uani 1 1 d . . . . .
C10 C 0.12808(18) 0.1696(3) 0.7755(4) 0.0646(12) Uani 1 1 d . . . . .
H10 H 0.101253 0.199954 0.734486 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1657(2) 0.1275(4) 0.7080(5) 0.0887(15) Uani 1 1 d . . . . .
H11 H 0.165824 0.131167 0.621843 0.106 Uiso 1 1 calc R U . . .
C12 C 0.2019(2) 0.0815(5) 0.7686(8) 0.116(2) Uani 1 1 d . . . . .
C13 C 0.2056(2) 0.0766(5) 0.8959(8) 0.121(2) Uani 1 1 d . . . . .
H13 H 0.232469 0.044379 0.934552 0.146 Uiso 1 1 calc R U . . .
C14 C 0.1673(2) 0.1221(3) 0.9648(5) 0.0849(15) Uani 1 1 d . . . . .
H14 H 0.168078 0.120964 1.051037 0.102 Uiso 1 1 calc R U . . .
C15 C -0.00931(15) 0.2479(2) 1.0670(3) 0.0444(9) Uani 1 1 d . . . . .
C16 C -0.02752(15) 0.2721(3) 1.1822(3) 0.0531(10) Uani 1 1 d . . . . .
H16 H -0.017244 0.330457 1.219672 0.064 Uiso 1 1 calc R U . . .
C17 C -0.06103(16) 0.2106(3) 1.2434(3) 0.0608(11) Uani 1 1 d . . . . .
H17 H -0.074220 0.227554 1.320431 0.073 Uiso 1 1 calc R U . . .
C18 C -0.07397(18) 0.1253(3) 1.1878(4) 0.0669(12) Uani 1 1 d . . . . .
C19 C -0.05630(17) 0.0976(3) 1.0741(3) 0.0623(12) Uani 1 1 d . . . . .
H19 H -0.065995 0.037973 1.039075 0.075 Uiso 1 1 calc R U . . .
C20 C -0.02393(16) 0.1596(3) 1.0124(3) 0.0545(10) Uani 1 1 d . . . . .
H20 H -0.011788 0.142617 0.934348 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2463(3) 0.3740(5) 0.8774(6) 0.153(3) Uani 1 1 d . . . . .
H21A H 0.240192 0.318968 0.931110 0.229 Uiso 1 1 calc R U . . .
H21B H 0.219306 0.379193 0.817980 0.229 Uiso 1 1 calc R U . . .
H21C H 0.247929 0.433193 0.925881 0.229 Uiso 1 1 calc R U . . .
C22 C 0.2963(2) 0.3593(4) 0.8099(5) 0.0908(15) Uani 1 1 d . . . . .
C23 C 0.2981(2) 0.3314(4) 0.6881(5) 0.1032(18) Uani 1 1 d . . . . .
H23 H 0.267849 0.318977 0.646418 0.124 Uiso 1 1 calc R U . . .
C24 C 0.3431(2) 0.3211(4) 0.6252(4) 0.0850(15) Uani 1 1 d . . . . .
H24 H 0.343069 0.304832 0.541337 0.102 Uiso 1 1 calc R U . . .
C25 C 0.38829(16) 0.3349(3) 0.6870(3) 0.0537(10) Uani 1 1 d . . . . .
C26 C 0.3868(2) 0.3606(3) 0.8092(4) 0.0800(14) Uani 1 1 d . . . . .
H26 H 0.416899 0.369133 0.852787 0.096 Uiso 1 1 calc R U . . .
C27 C 0.3412(3) 0.3739(4) 0.8690(5) 0.0984(17) Uani 1 1 d . . . . .
H27 H 0.341230 0.393290 0.951768 0.118 Uiso 1 1 calc R U . . .
C28 C 0.49123(16) 0.1615(3) 0.6857(3) 0.0513(10) Uani 1 1 d . . . . .
C29 C 0.57212(16) 0.1609(3) 0.8029(4) 0.0541(10) Uani 1 1 d . . . . .
C30 C 0.56227(17) 0.1121(3) 0.9109(4) 0.0656(12) Uani 1 1 d . . . . .
H30 H 0.528979 0.105460 0.938010 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6015(2) 0.0724(3) 0.9806(4) 0.0795(15) Uani 1 1 d . . . . .
H31 H 0.595021 0.038738 1.054074 0.095 Uiso 1 1 calc R U . . .
C32 C 0.6495(2) 0.0840(4) 0.9386(6) 0.0879(16) Uani 1 1 d . . . . .
C33 C 0.6604(2) 0.1310(4) 0.8319(5) 0.0945(17) Uani 1 1 d . . . . .
H33 H 0.693761 0.136721 0.805055 0.113 Uiso 1 1 calc R U . . .
C34 C 0.62130(18) 0.1704(4) 0.7635(4) 0.0794(14) Uani 1 1 d . . . . .
H34 H 0.628242 0.203598 0.689989 0.095 Uiso 1 1 calc R U . . .
C35 C 0.44276(15) 0.0100(3) 0.6653(3) 0.0489(9) Uani 1 1 d . . . . .
C36 C 0.39550(18) 0.0375(3) 0.7064(4) 0.0673(12) Uani 1 1 d . . . . .
H36 H 0.391884 0.092162 0.757503 0.081 Uiso 1 1 calc R U . . .
C37 C 0.35374(19) -0.0160(4) 0.6717(5) 0.0902(16) Uani 1 1 d . . . . .
H37 H 0.321562 0.001842 0.698827 0.108 Uiso 1 1 calc R U . . .
C38 C 0.3602(3) -0.0953(5) 0.5973(6) 0.101(2) Uani 1 1 d . . . . .
C39 C 0.4067(3) -0.1261(4) 0.5586(4) 0.0847(16) Uani 1 1 d . . . . .
H39 H 0.410098 -0.182534 0.510534 0.102 Uiso 1 1 calc R U . . .
C40 C 0.44880(18) -0.0717(3) 0.5924(3) 0.0635(12) Uani 1 1 d . . . . .
H40 H 0.480923 -0.090430 0.565835 0.076 Uiso 1 1 calc R U . . .


_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 O1 1.439(2) . ?
S1 O2 1.446(3) . ?
S1 N1 1.578(3) . ?
S1 C5 1.759(4) . ?
S2 O3 1.431(2) . ?
S2 O4 1.452(3) . ?
S2 N4 1.583(3) . ?
S2 C25 1.757(4) . ?
N1 C8 1.322(5) . ?
N2 C8 1.355(4) . ?
N2 C9 1.423(5) . ?
N2 H2 0.8600 . ?
N3 C8 1.338(5) . ?
N3 C15 1.430(4) . ?
N3 H3 0.8600 . ?
N4 C28 1.317(4) . ?
N5 C28 1.348(5) . ?
N5 C29 1.422(5) . ?
N5 H5 0.8600 . ?
N6 C28 1.346(4) . ?
N6 C35 1.423(5) . ?
N6 H6 0.8600 . ?
F1 C12 1.378(6) . ?
F2 C18 1.356(5) . ?
F3 C32 1.360(5) . ?
F4 C38 1.361(6) . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.377(6) . ?
C2 C7 1.391(6) . ?
C3 C4 1.367(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(5) . ?
C6 C7 1.378(5) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C9 C14 1.368(6) . ?
C9 C10 1.375(5) . ?
C10 C11 1.357(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.315(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(8) . ?
C13 C14 1.399(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 C20 1.392(5) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(5) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.519(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.360(7) . ?
C22 C23 1.367(7) . ?
C23 C24 1.377(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(5) . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C30 1.365(5) . ?
C29 C34 1.372(6) . ?
C30 C31 1.387(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.355(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.346(7) . ?
C33 C34 1.375(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.370(5) . ?
C35 C36 1.376(5) . ?
C36 C37 1.371(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.354(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(8) . ?
C39 C40 1.381(6) . ?
C39 H39 0.9300 . ?
C40 H40 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
O1 S1 O2 115.38(17) . . ?
O1 S1 N1 109.72(17) . . ?
O2 S1 N1 113.95(16) . . ?
O1 S1 C5 106.67(16) . . ?
O2 S1 C5 107.86(16) . . ?
N1 S1 C5 102.13(18) . . ?
O3 S2 O4 116.23(17) . . ?
O3 S2 N4 107.97(17) . . ?
O4 S2 N4 113.39(16) . . ?
O3 S2 C25 107.94(18) . . ?
O4 S2 C25 106.95(18) . . ?
N4 S2 C25 103.47(18) . . ?
C8 N1 S1 125.0(3) . . ?
C8 N2 C9 123.4(3) . . ?
C8 N2 H2 118.3 . . ?
C9 N2 H2 118.3 . . ?
C8 N3 C15 126.7(3) . . ?
C8 N3 H3 116.7 . . ?
C15 N3 H3 116.7 . . ?
C28 N4 S2 126.6(3) . . ?
C28 N5 C29 126.9(3) . . ?
C28 N5 H5 116.5 . . ?
C29 N5 H5 116.5 . . ?
C28 N6 C35 123.1(3) . . ?
C28 N6 H6 118.5 . . ?
C35 N6 H6 118.5 . . ?
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 . . ?
C3 C2 C7 116.6(4) . . ?
C3 C2 C1 122.8(4) . . ?
C7 C2 C1 120.6(5) . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 S1 119.7(3) . . ?
C6 C5 S1 120.8(3) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N1 C8 N3 126.4(3) . . ?
N1 C8 N2 116.9(4) . . ?
N3 C8 N2 116.5(3) . . ?
C14 C9 C10 120.0(4) . . ?
C14 C9 N2 118.9(4) . . ?
C10 C9 N2 120.9(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 117.8(5) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 124.6(6) . . ?
C11 C12 F1 119.1(7) . . ?
C13 C12 F1 116.3(7) . . ?
C12 C13 C14 117.2(5) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
C9 C14 C13 118.9(5) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C20 119.5(3) . . ?
C16 C15 N3 118.9(3) . . ?
C20 C15 N3 121.6(3) . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 F2 118.1(4) . . ?
C17 C18 C19 123.3(4) . . ?
F2 C18 C19 118.6(4) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.3(5) . . ?
C27 C22 C21 120.9(6) . . ?
C23 C22 C21 121.9(6) . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 118.4(4) . . ?
C26 C25 S2 122.2(3) . . ?
C24 C25 S2 119.4(3) . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 121.5(5) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
N4 C28 N6 116.2(4) . . ?
N4 C28 N5 125.8(3) . . ?
N6 C28 N5 117.9(3) . . ?
C30 C29 C34 119.4(4) . . ?
C30 C29 N5 121.2(4) . . ?
C34 C29 N5 119.3(4) . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 118.0(5) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C33 C32 C31 122.8(5) . . ?
C33 C32 F3 118.5(6) . . ?
C31 C32 F3 118.7(6) . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 120.4(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C40 C35 C36 120.8(4) . . ?
C40 C35 N6 118.6(4) . . ?
C36 C35 N6 120.6(4) . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 F4 119.7(7) . . ?
C37 C38 C39 122.7(5) . . ?
F4 C38 C39 117.6(7) . . ?
C38 C39 C40 118.5(5) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C35 C40 C39 119.4(5) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.052



