# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_240508_jlq_ea
_database_code_depnum_ccdc_archive 'CCDC 2364347'
loop_
_audit_author_name
_audit_author_address
'Xiang Wang'
;East China Normal University
China
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 F N2 O S'
_chemical_formula_sum            'C20 H19 F N2 O S'
_chemical_formula_weight         354.43
_chemical_absolute_configuration ?
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.6128(9)
_cell_length_b                   9.2353(4)
_cell_length_c                   37.9915(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.249(2)
_cell_angle_gamma                90
_cell_volume                     7039.8(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.112
_cell_measurement_theta_min      3.833
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.8968.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            105263
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.739
_diffrn_reflns_theta_min         3.920
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                12785
_reflns_number_total             15342
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15342
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.077
_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)+(0.0709P)²+6.4108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(3)
 0.45(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C21(H21), C25(H25), C26(H26), C61(H61), C65(H65),
 C66(H66), C41(H41), C45(H45), C46(H46)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60)
;
_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 1.04516(6) 0.82784(12) 1.06624(4) 0.0327(3) Uani 1 1 d . . . . .
F1 F 1.11618(19) 0.6174(4) 1.12705(9) 0.0508(8) Uani 1 1 d . . . . .
O1 O 0.9155(2) 0.8590(4) 1.03750(11) 0.0422(9) Uani 1 1 d . . . . .
N1 N 0.9757(2) 0.7752(4) 0.99646(12) 0.0311(9) Uani 1 1 d . . . . .
C1 C 1.1278(3) 0.6003(5) 1.09211(15) 0.0381(12) Uani 1 1 d . . . . .
H1 H 1.090112 0.543882 1.077047 0.046 Uiso 1 1 calc R U . . .
N2 N 1.0871(2) 0.7128(4) 1.01325(12) 0.0294(8) Uani 1 1 d . . . . .
C2 C 1.1910(3) 0.5181(6) 1.09409(16) 0.0430(13) Uani 1 1 d . . . . .
H2A H 1.188286 0.422156 1.105280 0.052 Uiso 1 1 calc R U . . .
H2B H 1.229084 0.571645 1.109068 0.052 Uiso 1 1 calc R U . . .
C3 C 1.2009(3) 0.4995(5) 1.05564(15) 0.0423(13) Uani 1 1 d . . . . .
H3A H 1.162687 0.445937 1.040816 0.051 Uiso 1 1 calc R U . . .
H3B H 1.241865 0.442539 1.056289 0.051 Uiso 1 1 calc R U . . .
C4 C 1.2068(3) 0.6482(6) 1.03850(18) 0.0387(12) Uani 1 1 d . . . . .
H4A H 1.249089 0.694213 1.051232 0.046 Uiso 1 1 calc R U . . .
H4B H 1.208992 0.633984 1.012960 0.046 Uiso 1 1 calc R U . . .
C5 C 1.1492(2) 0.7504(5) 1.03976(14) 0.0289(10) Uani 1 1 d . . . . .
H5 H 1.162477 0.851019 1.034642 0.035 Uiso 1 1 calc R U . . .
C6 C 1.1287(2) 0.7506(5) 1.07554(14) 0.0302(10) Uani 1 1 d . . . . .
H6 H 1.159614 0.814482 1.092982 0.036 Uiso 1 1 calc R U . . .
C7 C 1.0301(2) 0.7696(4) 1.02082(14) 0.0276(10) Uani 1 1 d . . . . .
C8 C 1.0873(2) 0.6725(5) 0.97711(14) 0.0287(10) Uani 1 1 d . . . . .
C9 C 1.0676(3) 0.5332(5) 0.96599(16) 0.0354(11) Uani 1 1 d . . . . .
H9 H 1.055046 0.467396 0.982458 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0662(3) 0.4894(6) 0.93088(17) 0.0438(13) Uani 1 1 d . . . . .
H10 H 1.051240 0.395092 0.922935 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0870(3) 0.5850(6) 0.90753(16) 0.0420(13) Uani 1 1 d . . . . .
H11 H 1.086799 0.554415 0.883641 0.050 Uiso 1 1 calc R U . . .
C12 C 1.1076(3) 0.7224(7) 0.91805(17) 0.0479(14) Uani 1 1 d . . . . .
H12 H 1.122618 0.785586 0.901851 0.058 Uiso 1 1 calc R U . . .
C13 C 1.1064(3) 0.7695(5) 0.95374(16) 0.0397(12) Uani 1 1 d . . . . .
H13 H 1.118391 0.865877 0.961235 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9194(3) 0.8265(5) 1.00651(15) 0.0316(11) Uani 1 1 d . . . . .
C15 C 0.8602(3) 0.8429(4) 0.97595(16) 0.0324(11) Uani 1 1 d . . . . .
C16 C 0.8641(3) 0.8340(5) 0.93985(17) 0.0356(12) Uani 1 1 d . . . . .
H16 H 0.905162 0.809507 0.934053 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8088(3) 0.8605(6) 0.91261(17) 0.0421(13) Uani 1 1 d . . . . .
H17 H 0.811803 0.855653 0.888063 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7478(3) 0.8946(6) 0.92109(19) 0.0483(15) Uani 1 1 d . . . . .
H18 H 0.709718 0.914497 0.902327 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7434(3) 0.8991(6) 0.95658(19) 0.0456(14) Uani 1 1 d . . . . .
H19 H 0.701781 0.919875 0.962235 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7982(3) 0.8739(6) 0.98383(17) 0.0395(12) Uani 1 1 d . . . . .
H20 H 0.794396 0.877358 1.008269 0.047 Uiso 1 1 calc R U . . .
S2 S 0.95714(6) 0.15022(13) 0.93059(4) 0.0366(3) Uani 1 1 d . . . . .
F2 F 0.8869(2) 0.3592(4) 0.87011(11) 0.0607(10) Uani 1 1 d . . . . .
O2 O 1.08526(19) 0.1209(4) 0.95910(11) 0.0424(9) Uani 1 1 d . . . . .
N3 N 1.02723(19) 0.2050(4) 1.00059(11) 0.0272(8) Uani 1 1 d . . . . .
N4 N 0.9163(2) 0.2670(4) 0.98350(11) 0.0298(8) Uani 1 1 d . . . . .
C21 C 0.8760(3) 0.3761(6) 0.90482(16) 0.0431(13) Uani 1 1 d . . . . .
H21 H 0.913972 0.431290 0.920080 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8111(4) 0.4597(7) 0.90286(18) 0.0521(16) Uani 1 1 d . . . . .
H22A H 0.773135 0.406870 0.887564 0.062 Uiso 1 1 calc R U . . .
H22B H 0.813847 0.556659 0.892190 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8012(3) 0.4744(6) 0.94154(17) 0.0473(14) Uani 1 1 d . . . . .
H23A H 0.839795 0.526007 0.956649 0.057 Uiso 1 1 calc R U . . .
H23B H 0.760722 0.532507 0.941203 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7944(3) 0.3306(6) 0.95764(19) 0.0408(13) Uani 1 1 d . . . . .
H24A H 0.752505 0.284922 0.944284 0.049 Uiso 1 1 calc R U . . .
H24B H 0.791013 0.344002 0.983014 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8529(2) 0.2280(5) 0.95694(15) 0.0349(11) Uani 1 1 d . . . . .
H25 H 0.839885 0.127520 0.962262 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8734(3) 0.2273(5) 0.92046(15) 0.0388(12) Uani 1 1 d . . . . .
H26 H 0.842450 0.164243 0.902800 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9710(2) 0.2114(5) 0.97555(14) 0.0305(10) Uani 1 1 d . . . . .
C28 C 0.9165(2) 0.3100(5) 1.02039(14) 0.0294(10) Uani 1 1 d . . . . .
C29 C 0.9367(2) 0.4471(5) 1.03165(16) 0.0336(11) Uani 1 1 d . . . . .
H29 H 0.950996 0.512114 1.015582 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9363(2) 0.4908(6) 1.06659(15) 0.0369(11) Uani 1 1 d . . . . .
H30 H 0.949047 0.586595 1.074285 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9172(3) 0.3943(6) 1.09003(16) 0.0402(12) Uani 1 1 d . . . . .
H31 H 0.918182 0.421920 1.114223 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8966(3) 0.2554(6) 1.07782(16) 0.0416(12) Uani 1 1 d . . . . .
H32 H 0.883188 0.189165 1.093934 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8951(3) 0.2127(5) 1.04311(16) 0.0384(12) Uani 1 1 d . . . . .
H33 H 0.879896 0.118889 1.034846 0.046 Uiso 1 1 calc R U . . .
C34 C 1.0830(3) 0.1533(4) 0.99003(16) 0.0305(11) Uani 1 1 d . . . . .
C35 C 1.1428(2) 0.1369(4) 1.02070(14) 0.0276(10) Uani 1 1 d . . . . .
C36 C 1.1378(2) 0.1445(5) 1.05647(16) 0.0314(11) Uani 1 1 d . . . . .
H36 H 1.096505 0.168804 1.062005 0.038 Uiso 1 1 calc R U . . .
C37 C 1.1939(3) 0.1164(6) 1.08450(17) 0.0387(12) Uani 1 1 d . . . . .
H37 H 1.190349 0.119680 1.108980 0.046 Uiso 1 1 calc R U . . .
C38 C 1.2537(3) 0.0842(6) 1.07647(18) 0.0430(13) Uani 1 1 d . . . . .
H38 H 1.291584 0.065210 1.095426 0.052 Uiso 1 1 calc R U . . .
C39 C 1.2592(3) 0.0792(6) 1.04064(19) 0.0435(14) Uani 1 1 d . . . . .
H39 H 1.301049 0.058444 1.035258 0.052 Uiso 1 1 calc R U . . .
C40 C 1.2037(2) 0.1046(5) 1.01278(16) 0.0334(11) Uani 1 1 d . . . . .
H40 H 1.207441 0.099796 0.988334 0.040 Uiso 1 1 calc R U . . .
S4 S 0.79155(8) 0.33729(16) 0.79078(4) 0.0477(4) Uani 1 1 d . . . . .
F4 F 0.7401(3) 0.1428(5) 0.84745(13) 0.0806(14) Uani 1 1 d . . . . .
O4 O 0.8849(2) 0.3367(6) 0.75432(15) 0.0627(14) Uani 1 1 d . . . . .
N7 N 0.7793(2) 0.2939(5) 0.71790(13) 0.0342(9) Uani 1 1 d . . . . .
N8 N 0.6844(2) 0.3187(5) 0.73959(13) 0.0355(10) Uani 1 1 d . . . . .
C61 C 0.6971(4) 0.1731(7) 0.81350(19) 0.0557(17) Uani 1 1 d . . . . .
H61 H 0.706850 0.105140 0.794885 0.067 Uiso 1 1 calc R U . . .
C62 C 0.6244(4) 0.1549(7) 0.8161(2) 0.0618(19) Uani 1 1 d . . . . .
H62A H 0.616648 0.053688 0.822624 0.074 Uiso 1 1 calc R U . . .
H62B H 0.615213 0.219133 0.835231 0.074 Uiso 1 1 calc R U . . .
C63 C 0.5784(4) 0.1922(7) 0.7805(2) 0.0577(17) Uani 1 1 d . . . . .
H63A H 0.531536 0.179540 0.782221 0.069 Uiso 1 1 calc R U . . .
H63B H 0.586712 0.126096 0.761448 0.069 Uiso 1 1 calc R U . . .
C64 C 0.5895(3) 0.3462(6) 0.7705(2) 0.0486(15) Uani 1 1 d . . . . .
H64A H 0.574048 0.411427 0.787523 0.058 Uiso 1 1 calc R U . . .
H64B H 0.561790 0.365545 0.745978 0.058 Uiso 1 1 calc R U . . .
C65 C 0.6609(3) 0.3830(6) 0.77074(15) 0.0396(12) Uani 1 1 d . . . . .
H65 H 0.665228 0.490708 0.769815 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7121(3) 0.3260(6) 0.80408(17) 0.0424(13) Uani 1 1 d . . . . .
H66 H 0.712923 0.390900 0.825239 0.051 Uiso 1 1 calc R U . . .
C67 C 0.7516(3) 0.3154(5) 0.74531(16) 0.0356(12) Uani 1 1 d . . . . .
C68 C 0.6428(3) 0.3303(5) 0.70366(16) 0.0312(11) Uani 1 1 d . . . . .
C69 C 0.6313(3) 0.4643(6) 0.68768(18) 0.0422(13) Uani 1 1 d . . . . .
H69 H 0.651505 0.548012 0.700024 0.051 Uiso 1 1 calc R U . . .
C70 C 0.5897(3) 0.4766(8) 0.65326(19) 0.0551(17) Uani 1 1 d . . . . .
H70 H 0.582234 0.568571 0.641852 0.066 Uiso 1 1 calc R U . . .
C71 C 0.5587(3) 0.3521(8) 0.6354(2) 0.0526(16) Uani 1 1 d . . . . .
H71 H 0.529045 0.359893 0.612320 0.063 Uiso 1 1 calc R U . . .
C72 C 0.5720(3) 0.2195(8) 0.6519(2) 0.0561(17) Uani 1 1 d . . . . .
H72 H 0.551966 0.134938 0.639866 0.067 Uiso 1 1 calc R U . . .
C73 C 0.6142(3) 0.2079(6) 0.68578(18) 0.0453(14) Uani 1 1 d . . . . .
H73 H 0.623450 0.115550 0.696775 0.054 Uiso 1 1 calc R U . . .
C74 C 0.8483(3) 0.3020(6) 0.72485(18) 0.0401(12) Uani 1 1 d . . . . .
C75 C 0.8773(3) 0.2639(5) 0.69284(17) 0.0398(13) Uani 1 1 d . . . . .
C76 C 0.9450(3) 0.2850(7) 0.6955(2) 0.0539(17) Uani 1 1 d . . . . .
H76 H 0.972766 0.321136 0.717210 0.065 Uiso 1 1 calc R U . . .
C77 C 0.9714(4) 0.2522(10) 0.6659(3) 0.070(2) Uani 1 1 d . . . . .
H77 H 1.017359 0.268317 0.667133 0.084 Uiso 1 1 calc R U . . .
C78 C 0.9317(4) 0.1971(9) 0.6350(2) 0.067(2) Uani 1 1 d . . . . .
H78 H 0.950632 0.174425 0.615097 0.080 Uiso 1 1 calc R U . . .
C79 C 0.8651(4) 0.1739(8) 0.6322(2) 0.0575(18) Uani 1 1 d . . . . .
H79 H 0.838185 0.133642 0.610710 0.069 Uiso 1 1 calc R U . . .
C80 C 0.8376(3) 0.2098(6) 0.66098(17) 0.0432(13) Uani 1 1 d . . . . .
H80 H 0.791177 0.197380 0.658952 0.052 Uiso 1 1 calc R U . . .
S3 S 0.70556(7) 0.84953(13) 0.70764(4) 0.0413(3) Uani 1 1 d . . . . .
F3 F 0.7522(3) 0.6632(4) 0.64858(12) 0.0679(12) Uani 1 1 d . . . . .
O3 O 0.6142(2) 0.8381(5) 0.74607(15) 0.0574(12) Uani 1 1 d . . . . .
N5 N 0.7191(2) 0.7866(5) 0.77996(13) 0.0382(10) Uani 1 1 d . . . . .
N6 N 0.8141(2) 0.8178(5) 0.75724(13) 0.0331(9) Uani 1 1 d . . . . .
C41 C 0.7981(4) 0.6869(6) 0.68150(17) 0.0459(14) Uani 1 1 d . . . . .
H41 H 0.789746 0.614831 0.699596 0.055 Uiso 1 1 calc R U . . .
C42 C 0.8668(4) 0.6675(7) 0.67688(18) 0.0508(16) Uani 1 1 d . . . . .
H42A H 0.875062 0.734336 0.658020 0.061 Uiso 1 1 calc R U . . .
H42B H 0.872820 0.567062 0.669092 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9165(3) 0.6988(7) 0.71310(18) 0.0500(14) Uani 1 1 d . . . . .
H43A H 0.909041 0.629537 0.731664 0.060 Uiso 1 1 calc R U . . .
H43B H 0.962600 0.685598 0.710145 0.060 Uiso 1 1 calc R U . . .
C44 C 0.9077(3) 0.8545(7) 0.7257(2) 0.0474(15) Uani 1 1 d . . . . .
H44A H 0.936865 0.868944 0.750032 0.057 Uiso 1 1 calc R U . . .
H44B H 0.922120 0.923286 0.708973 0.057 Uiso 1 1 calc R U . . .
C45 C 0.8360(3) 0.8881(6) 0.72702(16) 0.0406(13) Uani 1 1 d . . . . .
H45 H 0.831894 0.995249 0.729611 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7846(3) 0.8406(5) 0.69437(18) 0.0433(14) Uani 1 1 d . . . . .
H46 H 0.783866 0.910838 0.674251 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7466(3) 0.8133(5) 0.75303(15) 0.0342(11) Uani 1 1 d . . . . .
C48 C 0.8565(3) 0.8165(6) 0.79300(16) 0.0369(12) Uani 1 1 d . . . . .
C49 C 0.8706(3) 0.9487(8) 0.81139(19) 0.0538(16) Uani 1 1 d . . . . .
H49 H 0.850831 1.036057 0.800863 0.065 Uiso 1 1 calc R U . . .
C50 C 0.9136(4) 0.9495(9) 0.8449(2) 0.064(2) Uani 1 1 d . . . . .
H50 H 0.923691 1.038356 0.857546 0.077 Uiso 1 1 calc R U . . .
C51 C 0.9414(4) 0.8262(9) 0.8599(2) 0.064(2) Uani 1 1 d . . . . .
H51 H 0.970494 0.828822 0.883235 0.077 Uiso 1 1 calc R U . . .
C52 C 0.9282(3) 0.6951(9) 0.8419(2) 0.064(2) Uani 1 1 d . . . . .
H52 H 0.948479 0.608559 0.852714 0.077 Uiso 1 1 calc R U . . .
C53 C 0.8846(3) 0.6915(7) 0.80760(18) 0.0487(14) Uani 1 1 d . . . . .
H53 H 0.875050 0.602763 0.794835 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6508(3) 0.7942(6) 0.77393(18) 0.0434(13) Uani 1 1 d . . . . .
C55 C 0.6244(3) 0.7479(6) 0.80502(17) 0.0436(13) Uani 1 1 d . . . . .
C56 C 0.5558(3) 0.7670(9) 0.8031(2) 0.0636(19) Uani 1 1 d . . . . .
H56 H 0.527826 0.807504 0.782048 0.076 Uiso 1 1 calc R U . . .
C57 C 0.5293(4) 0.7268(11) 0.8320(3) 0.078(2) Uani 1 1 d . . . . .
H57 H 0.483116 0.740489 0.830723 0.093 Uiso 1 1 calc R U . . .
C58 C 0.5696(4) 0.6666(9) 0.8627(2) 0.070(2) Uani 1 1 d . . . . .
H58 H 0.551080 0.638180 0.882297 0.085 Uiso 1 1 calc R U . . .
C59 C 0.6368(4) 0.6479(8) 0.8648(2) 0.0572(18) Uani 1 1 d . . . . .
H59 H 0.664440 0.605524 0.885694 0.069 Uiso 1 1 calc R U . . .
C60 C 0.6641(3) 0.6915(7) 0.83598(17) 0.0461(14) Uani 1 1 d . . . . .
H60 H 0.710694 0.681899 0.837882 0.055 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 C6 1.821(5) . ?
S1 C7 1.766(5) . ?
F1 C1 1.411(6) . ?
O1 C14 1.235(7) . ?
N1 C7 1.282(7) . ?
N1 C14 1.386(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.493(8) . ?
C1 C6 1.526(7) . ?
N2 C5 1.478(6) . ?
N2 C7 1.374(6) . ?
N2 C8 1.424(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.536(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.513(7) . ?
C6 H6 1.0000 . ?
C8 C9 1.385(7) . ?
C8 C13 1.380(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.430(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.487(8) . ?
C15 C16 1.395(8) . ?
C15 C20 1.407(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(9) . ?
C20 H20 0.9500 . ?
S2 C26 1.824(6) . ?
S2 C27 1.759(5) . ?
F2 C21 1.396(7) . ?
O2 C34 1.223(7) . ?
N3 C27 1.322(7) . ?
N3 C34 1.387(6) . ?
N4 C25 1.500(7) . ?
N4 C27 1.333(6) . ?
N4 C28 1.456(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.531(8) . ?
C21 C26 1.504(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.535(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.482(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.539(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.539(8) . ?
C26 H26 1.0000 . ?
C28 C29 1.370(7) . ?
C28 C33 1.386(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.497(8) . ?
C35 C36 1.388(8) . ?
C35 C40 1.390(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.368(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(8) . ?
C40 H40 0.9500 . ?
S4 C66 1.824(7) . ?
S4 C67 1.747(6) . ?
F4 C61 1.416(8) . ?
O4 C74 1.241(8) . ?
N7 C67 1.313(7) . ?
N7 C74 1.387(7) . ?
N8 C65 1.500(7) . ?
N8 C67 1.352(7) . ?
N8 C68 1.440(7) . ?
C61 H61 1.0000 . ?
C61 C62 1.532(12) . ?
C61 C66 1.506(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.504(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.504(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.507(9) . ?
C65 H65 1.0000 . ?
C65 C66 1.544(8) . ?
C66 H66 1.0000 . ?
C68 C69 1.375(8) . ?
C68 C73 1.379(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.394(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.411(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.383(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.515(9) . ?
C75 C76 1.389(8) . ?
C75 C80 1.389(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.366(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.368(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(9) . ?
C80 H80 0.9500 . ?
S3 C46 1.814(7) . ?
S3 C47 1.770(6) . ?
F3 C41 1.402(8) . ?
O3 C54 1.220(8) . ?
N5 C47 1.302(7) . ?
N5 C54 1.375(7) . ?
N6 C45 1.477(7) . ?
N6 C47 1.363(7) . ?
N6 C48 1.438(7) . ?
C41 H41 1.0000 . ?
C41 C42 1.477(10) . ?
C41 C46 1.547(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.543(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.539(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.522(8) . ?
C45 H45 1.0000 . ?
C45 C46 1.501(9) . ?
C46 H46 1.0000 . ?
C48 C49 1.404(9) . ?
C48 C53 1.352(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.342(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.473(9) . ?
C55 C56 1.409(8) . ?
C55 C60 1.373(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.399(10) . ?
C60 H60 0.9500 . ?

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
C7 S1 C6 91.0(2) . . ?
C7 N1 C14 117.7(5) . . ?
F1 C1 H1 108.6 . . ?
F1 C1 C2 110.1(5) . . ?
F1 C1 C6 107.9(4) . . ?
C2 C1 H1 108.6 . . ?
C2 C1 C6 113.0(5) . . ?
C6 C1 H1 108.6 . . ?
C7 N2 C5 114.6(4) . . ?
C7 N2 C8 119.6(4) . . ?
C8 N2 C5 121.6(4) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C3 108.3(5) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.2(4) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.7(5) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N2 C5 C4 113.1(4) . . ?
N2 C5 H5 108.6 . . ?
N2 C5 C6 103.6(4) . . ?
C4 C5 H5 108.6 . . ?
C6 C5 C4 114.1(4) . . ?
C6 C5 H5 108.6 . . ?
S1 C6 H6 109.2 . . ?
C1 C6 S1 109.7(3) . . ?
C1 C6 H6 109.2 . . ?
C5 C6 S1 105.8(3) . . ?
C5 C6 C1 113.7(4) . . ?
C5 C6 H6 109.2 . . ?
N1 C7 S1 128.4(4) . . ?
N1 C7 N2 120.8(5) . . ?
N2 C7 S1 110.7(4) . . ?
C9 C8 N2 118.1(4) . . ?
C13 C8 N2 121.0(4) . . ?
C13 C8 C9 120.9(5) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(6) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 118.8(5) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O1 C14 N1 125.9(5) . . ?
O1 C14 C15 119.9(5) . . ?
N1 C14 C15 114.1(5) . . ?
C16 C15 C14 122.7(5) . . ?
C16 C15 C20 118.8(5) . . ?
C20 C15 C14 118.5(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(6) . . ?
C19 C20 H20 119.8 . . ?
C27 S2 C26 90.8(2) . . ?
C27 N3 C34 117.1(4) . . ?
C27 N4 C25 114.0(4) . . ?
C27 N4 C28 120.5(4) . . ?
C28 N4 C25 121.5(4) . . ?
F2 C21 H21 109.3 . . ?
F2 C21 C22 109.8(5) . . ?
F2 C21 C26 107.4(5) . . ?
C22 C21 H21 109.3 . . ?
C26 C21 H21 109.3 . . ?
C26 C21 C22 111.7(5) . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C21 C22 C23 107.7(5) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.2(5) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 C25 113.3(5) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
N4 C25 C24 114.0(4) . . ?
N4 C25 H25 108.6 . . ?
N4 C25 C26 103.3(4) . . ?
C24 C25 H25 108.6 . . ?
C24 C25 C26 113.4(5) . . ?
C26 C25 H25 108.6 . . ?
S2 C26 H26 110.0 . . ?
C21 C26 S2 108.8(4) . . ?
C21 C26 C25 113.2(4) . . ?
C21 C26 H26 110.0 . . ?
C25 C26 S2 104.7(4) . . ?
C25 C26 H26 110.0 . . ?
N3 C27 S2 127.2(4) . . ?
N3 C27 N4 120.1(5) . . ?
N4 C27 S2 112.7(4) . . ?
C29 C28 N4 119.1(4) . . ?
C29 C28 C33 121.5(5) . . ?
C33 C28 N4 119.4(4) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(5) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.9 . . ?
C32 C33 C28 118.2(5) . . ?
C32 C33 H33 120.9 . . ?
O2 C34 N3 125.3(5) . . ?
O2 C34 C35 121.1(4) . . ?
N3 C34 C35 113.5(5) . . ?
C36 C35 C34 121.6(4) . . ?
C36 C35 C40 119.8(5) . . ?
C40 C35 C34 118.5(5) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(6) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.9(5) . . ?
C39 C40 H40 120.1 . . ?
C67 S4 C66 91.0(3) . . ?
C67 N7 C74 117.0(5) . . ?
C67 N8 C65 112.7(5) . . ?
C67 N8 C68 121.3(5) . . ?
C68 N8 C65 119.2(4) . . ?
F4 C61 H61 109.5 . . ?
F4 C61 C62 109.7(6) . . ?
F4 C61 C66 106.4(6) . . ?
C62 C61 H61 109.5 . . ?
C66 C61 H61 109.5 . . ?
C66 C61 C62 112.0(6) . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 C61 110.0(6) . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C62 C63 C64 110.0(6) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C63 C64 H64A 108.6 . . ?
C63 C64 H64B 108.6 . . ?
C63 C64 C65 114.6(5) . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
N8 C65 C64 113.3(5) . . ?
N8 C65 H65 108.6 . . ?
N8 C65 C66 103.2(4) . . ?
C64 C65 H65 108.6 . . ?
C64 C65 C66 114.3(5) . . ?
C66 C65 H65 108.6 . . ?
S4 C66 H66 109.7 . . ?
C61 C66 S4 111.5(5) . . ?
C61 C66 C65 112.1(5) . . ?
C61 C66 H66 109.7 . . ?
C65 C66 S4 104.0(4) . . ?
C65 C66 H66 109.7 . . ?
N7 C67 S4 127.6(4) . . ?
N7 C67 N8 119.5(5) . . ?
N8 C67 S4 113.0(4) . . ?
C69 C68 N8 119.4(5) . . ?
C69 C68 C73 120.6(6) . . ?
C73 C68 N8 120.0(5) . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(6) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(6) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119.1(7) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.7(6) . . ?
C73 C72 H72 119.7 . . ?
C68 C73 C72 120.1(6) . . ?
C68 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
O4 C74 N7 124.8(6) . . ?
O4 C74 C75 120.9(5) . . ?
N7 C74 C75 114.3(5) . . ?
C76 C75 C74 118.9(6) . . ?
C80 C75 C74 121.4(5) . . ?
C80 C75 C76 119.7(6) . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.8(7) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.5(7) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.2(7) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 119.0(8) . . ?
C80 C79 H79 120.5 . . ?
C75 C80 H80 119.7 . . ?
C79 C80 C75 120.7(6) . . ?
C79 C80 H80 119.7 . . ?
C47 S3 C46 90.2(3) . . ?
C47 N5 C54 118.2(5) . . ?
C47 N6 C45 114.1(5) . . ?
C47 N6 C48 119.6(4) . . ?
C48 N6 C45 120.6(5) . . ?
F3 C41 H41 108.8 . . ?
F3 C41 C42 110.1(5) . . ?
F3 C41 C46 107.0(5) . . ?
C42 C41 H41 108.8 . . ?
C42 C41 C46 113.3(6) . . ?
C46 C41 H41 108.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C41 C42 C43 109.3(5) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.6(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 112.6(5) . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
N6 C45 C44 114.2(5) . . ?
N6 C45 H45 108.1 . . ?
N6 C45 C46 103.3(5) . . ?
C44 C45 H45 108.1 . . ?
C46 C45 C44 114.8(5) . . ?
C46 C45 H45 108.1 . . ?
S3 C46 H46 109.0 . . ?
C41 C46 S3 111.6(4) . . ?
C41 C46 H46 109.0 . . ?
C45 C46 S3 105.4(4) . . ?
C45 C46 C41 112.6(5) . . ?
C45 C46 H46 109.0 . . ?
N5 C47 S3 127.2(4) . . ?
N5 C47 N6 122.0(5) . . ?
N6 C47 S3 110.8(4) . . ?
C49 C48 N6 118.4(5) . . ?
C53 C48 N6 120.4(5) . . ?
C53 C48 C49 121.2(6) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.8(7) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(7) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(7) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.3(7) . . ?
C53 C52 H52 120.4 . . ?
C48 C53 C52 118.9(7) . . ?
C48 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
O3 C54 N5 124.6(6) . . ?
O3 C54 C55 121.5(6) . . ?
N5 C54 C55 113.9(5) . . ?
C56 C55 C54 118.3(6) . . ?
C60 C55 C54 122.6(5) . . ?
C60 C55 C56 119.1(6) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(7) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.3(7) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(7) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(8) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 120.7(6) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 C3 178.9(4) . . . . ?
F1 C1 C6 S1 -68.9(5) . . . . ?
F1 C1 C6 C5 172.8(4) . . . . ?
O1 C14 C15 C16 167.9(4) . . . . ?
O1 C14 C15 C20 -9.8(6) . . . . ?
N1 C14 C15 C16 -11.5(6) . . . . ?
N1 C14 C15 C20 170.9(4) . . . . ?
C1 C2 C3 C4 61.0(6) . . . . ?
N2 C5 C6 S1 -38.0(4) . . . . ?
N2 C5 C6 C1 82.5(5) . . . . ?
N2 C8 C9 C10 179.1(5) . . . . ?
N2 C8 C13 C12 178.2(5) . . . . ?
C2 C1 C6 S1 169.1(4) . . . . ?
C2 C1 C6 C5 50.9(6) . . . . ?
C2 C3 C4 C5 -53.3(7) . . . . ?
C3 C4 C5 N2 -74.9(6) . . . . ?
C3 C4 C5 C6 43.2(6) . . . . ?
C4 C5 C6 S1 -161.4(3) . . . . ?
C4 C5 C6 C1 -41.0(6) . . . . ?
C5 N2 C7 S1 -16.6(5) . . . . ?
C5 N2 C7 N1 163.3(4) . . . . ?
C5 N2 C8 C9 115.8(5) . . . . ?
C5 N2 C8 C13 -64.5(6) . . . . ?
C6 S1 C7 N1 173.4(4) . . . . ?
C6 S1 C7 N2 -6.7(3) . . . . ?
C6 C1 C2 C3 -60.4(6) . . . . ?
C7 S1 C6 C1 -96.4(4) . . . . ?
C7 S1 C6 C5 26.6(3) . . . . ?
C7 N1 C14 O1 -4.9(7) . . . . ?
C7 N1 C14 C15 174.4(4) . . . . ?
C7 N2 C5 C4 160.2(4) . . . . ?
C7 N2 C5 C6 36.1(5) . . . . ?
C7 N2 C8 C9 -88.5(5) . . . . ?
C7 N2 C8 C13 91.1(6) . . . . ?
C8 N2 C5 C4 -43.0(6) . . . . ?
C8 N2 C5 C6 -167.1(4) . . . . ?
C8 N2 C7 S1 -173.9(3) . . . . ?
C8 N2 C7 N1 6.0(6) . . . . ?
C8 C9 C10 C11 2.2(8) . . . . ?
C9 C8 C13 C12 -2.1(8) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 -1.5(9) . . . . ?
C11 C12 C13 C8 3.1(9) . . . . ?
C13 C8 C9 C10 -0.5(8) . . . . ?
C14 N1 C7 S1 -3.6(6) . . . . ?
C14 N1 C7 N2 176.6(4) . . . . ?
C14 C15 C16 C17 -175.2(4) . . . . ?
C14 C15 C20 C19 175.8(4) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
C16 C15 C20 C19 -2.0(7) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C18 C19 C20 C15 0.0(8) . . . . ?
C20 C15 C16 C17 2.4(7) . . . . ?
F2 C21 C22 C23 179.6(5) . . . . ?
F2 C21 C26 S2 71.3(5) . . . . ?
F2 C21 C26 C25 -172.8(5) . . . . ?
O2 C34 C35 C36 -166.7(4) . . . . ?
O2 C34 C35 C40 9.4(6) . . . . ?
N3 C34 C35 C36 12.4(6) . . . . ?
N3 C34 C35 C40 -171.5(4) . . . . ?
N4 C25 C26 S2 37.9(4) . . . . ?
N4 C25 C26 C21 -80.5(5) . . . . ?
N4 C28 C29 C30 179.1(4) . . . . ?
N4 C28 C33 C32 179.2(5) . . . . ?
C21 C22 C23 C24 -62.0(7) . . . . ?
C22 C21 C26 S2 -168.3(4) . . . . ?
C22 C21 C26 C25 -52.4(7) . . . . ?
C22 C23 C24 C25 55.0(7) . . . . ?
C23 C24 C25 N4 72.8(7) . . . . ?
C23 C24 C25 C26 -45.0(7) . . . . ?
C24 C25 C26 S2 161.8(4) . . . . ?
C24 C25 C26 C21 43.4(6) . . . . ?
C25 N4 C27 S2 16.3(5) . . . . ?
C25 N4 C27 N3 -162.7(4) . . . . ?
C25 N4 C28 C29 -116.5(5) . . . . ?
C25 N4 C28 C33 62.3(6) . . . . ?
C26 S2 C27 N3 -173.8(4) . . . . ?
C26 S2 C27 N4 7.3(4) . . . . ?
C26 C21 C22 C23 60.6(7) . . . . ?
C27 S2 C26 C21 94.4(4) . . . . ?
C27 S2 C26 C25 -26.9(3) . . . . ?
C27 N3 C34 O2 4.3(7) . . . . ?
C27 N3 C34 C35 -174.7(4) . . . . ?
C27 N4 C25 C24 -159.4(5) . . . . ?
C27 N4 C25 C26 -36.0(5) . . . . ?
C27 N4 C28 C29 87.5(6) . . . . ?
C27 N4 C28 C33 -93.7(6) . . . . ?
C28 N4 C25 C24 43.2(6) . . . . ?
C28 N4 C25 C26 166.7(4) . . . . ?
C28 N4 C27 S2 173.9(3) . . . . ?
C28 N4 C27 N3 -5.0(6) . . . . ?
C28 C29 C30 C31 1.8(8) . . . . ?
C29 C28 C33 C32 -2.0(8) . . . . ?
C29 C30 C31 C32 -2.1(8) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C31 C32 C33 C28 1.6(9) . . . . ?
C33 C28 C29 C30 0.3(8) . . . . ?
C34 N3 C27 S2 4.6(6) . . . . ?
C34 N3 C27 N4 -176.6(4) . . . . ?
C34 C35 C36 C37 174.6(4) . . . . ?
C34 C35 C40 C39 -175.8(4) . . . . ?
C35 C36 C37 C38 1.3(7) . . . . ?
C36 C35 C40 C39 0.4(7) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C37 C38 C39 C40 -1.1(8) . . . . ?
C38 C39 C40 C35 0.9(7) . . . . ?
C40 C35 C36 C37 -1.5(6) . . . . ?
F4 C61 C62 C63 178.0(5) . . . . ?
F4 C61 C66 S4 73.4(6) . . . . ?
F4 C61 C66 C65 -170.5(5) . . . . ?
O4 C74 C75 C76 -7.7(8) . . . . ?
O4 C74 C75 C80 172.9(6) . . . . ?
N7 C74 C75 C76 172.4(5) . . . . ?
N7 C74 C75 C80 -7.0(7) . . . . ?
N8 C65 C66 S4 40.0(5) . . . . ?
N8 C65 C66 C61 -80.5(6) . . . . ?
N8 C68 C69 C70 -178.4(5) . . . . ?
N8 C68 C73 C72 177.3(6) . . . . ?
C61 C62 C63 C64 -59.7(7) . . . . ?
C62 C61 C66 S4 -166.7(5) . . . . ?
C62 C61 C66 C65 -50.6(7) . . . . ?
C62 C63 C64 C65 53.2(8) . . . . ?
C63 C64 C65 N8 73.0(7) . . . . ?
C63 C64 C65 C66 -44.9(8) . . . . ?
C64 C65 C66 S4 163.5(4) . . . . ?
C64 C65 C66 C61 43.0(7) . . . . ?
C65 N8 C67 S4 17.0(5) . . . . ?
C65 N8 C67 N7 -164.4(4) . . . . ?
C65 N8 C68 C69 66.6(7) . . . . ?
C65 N8 C68 C73 -112.5(6) . . . . ?
C66 S4 C67 N7 -170.8(5) . . . . ?
C66 S4 C67 N8 7.7(4) . . . . ?
C66 C61 C62 C63 60.1(8) . . . . ?
C67 S4 C66 C61 92.7(5) . . . . ?
C67 S4 C66 C65 -28.2(4) . . . . ?
C67 N7 C74 O4 -4.8(8) . . . . ?
C67 N7 C74 C75 175.1(4) . . . . ?
C67 N8 C65 C64 -161.9(5) . . . . ?
C67 N8 C65 C66 -37.7(6) . . . . ?
C67 N8 C68 C69 -82.6(6) . . . . ?
C67 N8 C68 C73 98.3(7) . . . . ?
C68 N8 C65 C64 46.5(6) . . . . ?
C68 N8 C65 C66 170.7(5) . . . . ?
C68 N8 C67 S4 168.0(4) . . . . ?
C68 N8 C67 N7 -13.4(7) . . . . ?
C68 C69 C70 C71 1.3(10) . . . . ?
C69 C68 C73 C72 -1.8(10) . . . . ?
C69 C70 C71 C72 -2.2(10) . . . . ?
C70 C71 C72 C73 1.2(11) . . . . ?
C71 C72 C73 C68 0.8(10) . . . . ?
C73 C68 C69 C70 0.7(9) . . . . ?
C74 N7 C67 S4 -6.2(7) . . . . ?
C74 N7 C67 N8 175.4(4) . . . . ?
C74 C75 C76 C77 -178.9(6) . . . . ?
C74 C75 C80 C79 -179.2(5) . . . . ?
C75 C76 C77 C78 -1.5(11) . . . . ?
C76 C75 C80 C79 1.4(8) . . . . ?
C76 C77 C78 C79 0.6(12) . . . . ?
C77 C78 C79 C80 1.3(11) . . . . ?
C78 C79 C80 C75 -2.3(10) . . . . ?
C80 C75 C76 C77 0.5(9) . . . . ?
F3 C41 C42 C43 178.2(5) . . . . ?
F3 C41 C46 S3 69.1(6) . . . . ?
F3 C41 C46 C45 -172.5(5) . . . . ?
O3 C54 C55 C56 -5.4(9) . . . . ?
O3 C54 C55 C60 176.7(6) . . . . ?
N5 C54 C55 C56 172.9(6) . . . . ?
N5 C54 C55 C60 -5.0(8) . . . . ?
N6 C45 C46 S3 40.7(4) . . . . ?
N6 C45 C46 C41 -81.2(6) . . . . ?
N6 C48 C49 C50 -177.0(6) . . . . ?
N6 C48 C53 C52 177.2(6) . . . . ?
C41 C42 C43 C44 -59.4(7) . . . . ?
C42 C41 C46 S3 -169.3(5) . . . . ?
C42 C41 C46 C45 -51.0(7) . . . . ?
C42 C43 C44 C45 53.2(7) . . . . ?
C43 C44 C45 N6 72.8(7) . . . . ?
C43 C44 C45 C46 -46.1(7) . . . . ?
C44 C45 C46 S3 165.6(4) . . . . ?
C44 C45 C46 C41 43.7(7) . . . . ?
C45 N6 C47 S3 15.5(5) . . . . ?
C45 N6 C47 N5 -163.9(5) . . . . ?
C45 N6 C48 C49 66.4(7) . . . . ?
C45 N6 C48 C53 -110.3(6) . . . . ?
C46 S3 C47 N5 -171.8(5) . . . . ?
C46 S3 C47 N6 8.8(4) . . . . ?
C46 C41 C42 C43 58.4(7) . . . . ?
C47 S3 C46 C41 93.2(5) . . . . ?
C47 S3 C46 C45 -29.4(4) . . . . ?
C47 N5 C54 O3 -7.6(9) . . . . ?
C47 N5 C54 C55 174.1(5) . . . . ?
C47 N6 C45 C44 -162.5(5) . . . . ?
C47 N6 C45 C46 -37.2(5) . . . . ?
C47 N6 C48 C49 -85.5(6) . . . . ?
C47 N6 C48 C53 97.8(6) . . . . ?
C48 N6 C45 C44 44.1(7) . . . . ?
C48 N6 C45 C46 169.5(5) . . . . ?
C48 N6 C47 S3 169.2(4) . . . . ?
C48 N6 C47 N5 -10.2(7) . . . . ?
C48 C49 C50 C51 -0.3(11) . . . . ?
C49 C48 C53 C52 0.5(9) . . . . ?
C49 C50 C51 C52 0.8(12) . . . . ?
C50 C51 C52 C53 -0.6(11) . . . . ?
C51 C52 C53 C48 -0.1(10) . . . . ?
C53 C48 C49 C50 -0.3(10) . . . . ?
C54 N5 C47 S3 -3.9(7) . . . . ?
C54 N5 C47 N6 175.4(5) . . . . ?
C54 C55 C56 C57 -179.1(7) . . . . ?
C54 C55 C60 C59 -179.5(6) . . . . ?
C55 C56 C57 C58 -0.5(13) . . . . ?
C56 C55 C60 C59 2.6(9) . . . . ?
C56 C57 C58 C59 0.7(13) . . . . ?
C57 C58 C59 C60 0.8(12) . . . . ?
C58 C59 C60 C55 -2.4(10) . . . . ?
C60 C55 C56 C57 -1.1(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(3)
2 0.45(3)

