data_global
_audit_creation_method                  'APEX3 v2018.1-0'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_cyg281m
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C26 H17 F3 N2 O4 S'
_chemical_formula_iupac                 ?
_chemical_formula_weight                510.47
_chemical_absolute_configuration        ad

_chemical_melting_point                 ?

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

_cell_length_a                          9.9025(7)
_cell_length_b                          8.5425(5)
_cell_length_c                          26.6115(16)
_cell_angle_alpha                       90
_cell_angle_beta                        97.442(2)
_cell_angle_gamma                       90
_cell_volume                            2232.2(2)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           3658
_cell_measurement_theta_min             3.3171
_cell_measurement_theta_max             25.5035
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.280
_exptl_crystal_size_mid                 0.210
_exptl_crystal_size_min                 0.020
_exptl_crystal_density_diffrn           1.519
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1048

_exptl_absorpt_coefficient_mu           0.209
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
    'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min         0.69
_exptl_absorpt_correction_T_max         1.00

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'Incoatec microfocus source'
_diffrn_source_type                     'Bruker D8 Quest'

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'Multilayer Mirror'

_diffrn_measurement_device_type         'Photon II CPADs detector'
_diffrn_measurement_method              'phi and omega scans'

_diffrn_detector_area_resol_mean        7.4074

_diffrn_reflns_number                   5700
_diffrn_reflns_av_R_equivalents         0.0822
_diffrn_reflns_av_unetI/netI            0.0795
_diffrn_reflns_theta_min                2.31
_diffrn_reflns_theta_max                27.09
_diffrn_reflns_theta_full               27.09
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full    0.987
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              34

_refine_special_details                 
;

Refined as a 2-component twin.
;

_reflns_number_total                    5700
_reflns_number_gt                       4534
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0790
_refine_ls_R_factor_gt                  0.0526
_refine_ls_wR_factor_gt                 0.1003
_refine_ls_wR_factor_ref                0.1160
_refine_ls_goodness_of_fit_ref          1.069
_refine_ls_restrained_S_all             1.069
_refine_ls_number_reflns                5700
_refine_ls_number_parameters            652
_refine_ls_number_restraints            1
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0299P)²+1.1821P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.323
_refine_diff_density_min                -0.399
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details        
;

No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack          0.01(9)

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement              'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction               'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution           'XT, VERSION 2014/5'
_computing_structure_refinement         'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics           'XP (Bruker AXS Inc., 2018)'
_computing_publication_material         'APEX3 (Bruker AXS Inc., 2018)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.1605(6) -0.0442(7) 0.35023(19) 0.0241(13) Uani d . . . 1 . .
    C C2 0.1159(5) 0.0966(7) 0.32130(17) 0.0198(11) Uani d . . . 1 . .
    C C3 0.0863(5) 0.1054(8) 0.26861(18) 0.0269(13) Uani d . . . 1 . .
    H H3 0.087912 0.013898 0.248397 0.032 Uiso calc U . R 1 . .
    C C4 0.0543(6) 0.2513(8) 0.24599(19) 0.0328(15) Uani d . . . 1 . .
    H H4 0.03129 0.256176 0.210237 0.039 Uiso calc U . R 1 . .
    C C5 0.0548(6) 0.3884(8) 0.2736(2) 0.0310(14) Uani d . . . 1 . .
    H H5 0.036565 0.485848 0.256926 0.037 Uiso calc U . R 1 . .
    C C6 0.0828(5) 0.3817(7) 0.3269(2) 0.0262(13) Uani d . . . 1 . .
    C C7 0.1112(5) 0.2351(7) 0.34785(18) 0.0209(12) Uani d . . . 1 . .
    C C8 0.1314(6) 0.4044(7) 0.4121(2) 0.0258(13) Uani d . . . 1 . .
    H H8 0.146851 0.445719 0.445446 0.031 Uiso calc U . R 1 . .
    C C9 0.0964(6) 0.4903(7) 0.3688(2) 0.0286(13) Uani d . . . 1 . .
    H H9 0.083573 0.600393 0.366802 0.034 Uiso calc U . R 1 . .
    C C10 0.1427(5) 0.1088(6) 0.43038(17) 0.0195(11) Uani d . . . 1 . .
    C C11 -0.0039(5) 0.0707(7) 0.44024(18) 0.0246(12) Uani d . . . 1 . .
    C C12 0.2375(5) 0.1298(7) 0.47864(17) 0.0208(12) Uani d . . . 1 . .
    C C13 0.2050(5) 0.1456(6) 0.52652(17) 0.0195(11) Uani d . . . 1 . .
    H H13 0.116673 0.132192 0.536201 0.023 Uiso calc U . R 1 . .
    C C14 0.4325(5) 0.1898(7) 0.53092(17) 0.0224(12) Uani d . . . 1 . .
    C C15 0.3828(5) 0.1559(7) 0.48054(17) 0.0212(11) Uani d . . . 1 . .
    C C16 0.4715(5) 0.1550(7) 0.44366(18) 0.0245(12) Uani d . . . 1 . .
    H H16 0.439333 0.133423 0.409164 0.029 Uiso calc U . R 1 . .
    C C17 0.6068(5) 0.1865(8) 0.45901(18) 0.0294(14) Uani d . . . 1 . .
    H H17 0.669037 0.185167 0.434679 0.035 Uiso calc U . R 1 . .
    C C18 0.6549(5) 0.2203(8) 0.50950(18) 0.0271(12) Uani d . . . 1 . .
    H H18 0.748912 0.242244 0.518589 0.033 Uiso calc U . R 1 . .
    C C19 0.5685(5) 0.2228(7) 0.54694(17) 0.0237(12) Uani d . . . 1 . .
    H H19 0.600807 0.245762 0.581333 0.028 Uiso calc U . R 1 . .
    C C20 0.3844(5) 0.0359(7) 0.64955(17) 0.0201(11) Uani d . . . 1 . .
    C C21 0.5213(5) 0.0225(8) 0.66719(18) 0.0278(13) Uani d . . . 1 . .
    H H21 0.58279 0.105786 0.663364 0.033 Uiso calc U . R 1 . .
    C C22 0.5661(6) -0.1159(7) 0.69060(19) 0.0283(13) Uani d . . . 1 . .
    H H22 0.659689 -0.126067 0.703537 0.034 Uiso calc U . R 1 . .
    C C23 0.4792(5) -0.2405(7) 0.69589(18) 0.0244(12) Uani d . . . 1 . .
    C C24 0.3419(6) -0.2232(7) 0.67713(18) 0.0260(13) Uani d . . . 1 . .
    H H24 0.28068 -0.307197 0.680304 0.031 Uiso calc U . R 1 . .
    C C25 0.2932(6) -0.0854(7) 0.65391(19) 0.0271(13) Uani d . . . 1 . .
    H H25 0.199517 -0.07416 0.641262 0.033 Uiso calc U . R 1 . .
    C C26 0.5310(6) -0.3895(7) 0.7213(2) 0.0323(14) Uani d . . . 1 . .
    H H26A 0.500961 -0.478664 0.699478 0.048 Uiso calc U . R 1 . .
    H H26B 0.495144 -0.400026 0.753738 0.048 Uiso calc U . R 1 . .
    H H26C 0.630729 -0.387067 0.727162 0.048 Uiso calc U . R 1 . .
    C C27 0.7009(5) 1.0258(7) 0.11902(18) 0.0213(12) Uani d . . . 1 . .
    C C28 0.7346(5) 0.9269(7) 0.16384(18) 0.0215(12) Uani d . . . 1 . .
    C C29 0.7573(5) 0.9799(7) 0.21389(18) 0.0247(12) Uani d . . . 1 . .
    H H29 0.748169 1.087844 0.221372 0.03 Uiso calc U . R 1 . .
    C C30 0.7938(6) 0.8713(8) 0.25312(19) 0.0284(13) Uani d . . . 1 . .
    H H30 0.807922 0.907783 0.287113 0.034 Uiso calc U . R 1 . .
    C C31 0.8100(5) 0.7129(8) 0.24395(18) 0.0267(12) Uani d . . . 1 . .
    H H31 0.83346 0.642569 0.271347 0.032 Uiso calc U . R 1 . .
    C C32 0.7913(5) 0.6573(7) 0.19382(17) 0.0230(12) Uani d . . . 1 . .
    C C33 0.7532(5) 0.7695(7) 0.15644(18) 0.0201(11) Uani d . . . 1 . .
    C C34 0.7592(5) 0.5381(7) 0.11732(19) 0.0239(12) Uani d . . . 1 . .
    H H34 0.751473 0.460898 0.091412 0.029 Uiso calc U . R 1 . .
    C C35 0.7947(5) 0.5102(7) 0.16769(19) 0.0251(13) Uani d . . . 1 . .
    H H35 0.817704 0.411454 0.182833 0.03 Uiso calc U . R 1 . .
    C C36 0.6754(5) 0.7794(7) 0.06518(17) 0.0214(12) Uani d . . . 1 . .
    C C37 0.5211(5) 0.7453(7) 0.05763(18) 0.0229(12) Uani d . . . 1 . .
    C C38 0.7412(5) 0.7401(6) 0.01931(17) 0.0194(11) Uani d . . . 1 . .
    C C39 0.6809(5) 0.6980(7) -0.02688(17) 0.0215(11) Uani d . . . 1 . .
    H H39 0.585571 0.688186 -0.036652 0.026 Uiso calc U . R 1 . .
    C C40 0.9095(5) 0.7052(7) -0.03089(16) 0.0199(11) Uani d . . . 1 . .
    C C41 0.8880(5) 0.7479(6) 0.01852(18) 0.0209(11) Uani d . . . 1 . .
    C C42 0.9970(6) 0.7839(7) 0.05406(19) 0.0259(13) Uani d . . . 1 . .
    H H42 0.983613 0.813215 0.087494 0.031 Uiso calc U . R 1 . .
    C C43 1.1262(6) 0.7766(7) 0.0401(2) 0.0285(13) Uani d . . . 1 . .
    H H43 1.202569 0.800618 0.064289 0.034 Uiso calc U . R 1 . .
    C C44 1.1465(5) 0.7344(8) -0.00915(19) 0.0295(13) Uani d . . . 1 . .
    H H44 1.236696 0.729415 -0.017612 0.035 Uiso calc U . R 1 . .
    C C45 1.0394(5) 0.7001(7) -0.04556(18) 0.0270(12) Uani d . . . 1 . .
    H H45 1.053191 0.674013 -0.079223 0.032 Uiso calc U . R 1 . .
    C C46 0.7172(5) 0.8396(7) -0.14532(18) 0.0219(12) Uani d . . . 1 . .
    C C47 0.5869(6) 0.8830(7) -0.16559(19) 0.0259(12) Uani d . . . 1 . .
    H H47 0.512232 0.81445 -0.16365 0.031 Uiso calc U . R 1 . .
    C C48 0.5670(6) 1.0271(7) -0.18866(19) 0.0285(13) Uani d . . . 1 . .
    H H48 0.477584 1.056164 -0.202876 0.034 Uiso calc U . R 1 . .
    C C49 0.6725(6) 1.1307(7) -0.19181(18) 0.0288(13) Uani d . . . 1 . .
    C C50 0.8035(6) 1.0856(8) -0.16871(18) 0.0305(14) Uani d . . . 1 . .
    H H50 0.877631 1.156172 -0.168931 0.037 Uiso calc U . R 1 . .
    C C51 0.8258(6) 0.9407(7) -0.14578(19) 0.0259(13) Uani d . . . 1 . .
    H H51 0.914359 0.911413 -0.130624 0.031 Uiso calc U . R 1 . .
    C C52 0.6502(8) 1.2835(8) -0.2181(2) 0.0418(17) Uani d . . . 1 . .
    H H52A 0.679606 1.276456 -0.251796 0.063 Uiso calc U . R 1 . .
    H H52B 0.703137 1.36472 -0.198333 0.063 Uiso calc U . R 1 . .
    H H52C 0.553265 1.310349 -0.221486 0.063 Uiso calc U . R 1 . .
    F F1 -0.0863(3) 0.0495(4) 0.39658(10) 0.0266(7) Uani d . . . 1 . .
    F F2 -0.0102(3) -0.0583(4) 0.46800(11) 0.0304(8) Uani d . . . 1 . .
    F F3 -0.0566(3) 0.1893(4) 0.46445(10) 0.0282(8) Uani d . . . 1 . .
    F F4 0.4668(3) 0.7773(4) 0.10006(10) 0.0264(7) Uani d . . . 1 . .
    F F5 0.4950(3) 0.5963(4) 0.04589(11) 0.0271(7) Uani d . . . 1 . .
    F F6 0.4564(3) 0.8349(4) 0.02087(11) 0.0298(8) Uani d . . . 1 . .
    N N1 0.1407(4) 0.2476(5) 0.39933(15) 0.0197(10) Uani d . . . 1 . .
    N N2 0.3203(4) 0.1841(5) 0.55865(14) 0.0213(10) Uani d . . . 1 . .
    N N3 0.7361(4) 0.6969(5) 0.10986(14) 0.0182(9) Uani d . . . 1 . .
    N N4 0.7821(4) 0.6709(6) -0.05840(14) 0.0215(10) Uani d . . . 1 . .
    O O1 0.1878(4) -0.1693(5) 0.33440(13) 0.0315(10) Uani d . . . 1 . .
    O O2 0.1875(4) -0.0238(4) 0.40324(12) 0.0212(8) Uani d . . . 1 . .
    O O3 0.1807(3) 0.2274(5) 0.62727(12) 0.0256(9) Uani d . . . 1 . .
    O O4 0.4165(4) 0.3345(5) 0.63524(13) 0.0285(9) Uani d . . . 1 . .
    O O5 0.6906(4) 1.1649(5) 0.11755(13) 0.0306(9) Uani d . . . 1 . .
    O O6 0.6875(4) 0.9465(4) 0.07263(12) 0.0219(8) Uani d . . . 1 . .
    O O7 0.6179(4) 0.5677(5) -0.12843(12) 0.0247(9) Uani d . . . 1 . .
    O O8 0.8623(4) 0.5863(5) -0.13822(12) 0.0257(9) Uani d . . . 1 . .
    S S1 0.32174(14) 0.21085(17) 0.62112(4) 0.0228(3) Uani d . . . 1 . .
    S S2 0.74375(14) 0.64948(17) -0.12109(4) 0.0216(3) Uani d . . . 1 . .


_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 O1 . 1.193(7) ?
    C1 O2 . 1.412(6) ?
    C1 C2 . 1.465(8) ?
    C2 C7 . 1.382(8) ?
    C2 C3 . 1.397(6) ?
    C3 C4 . 1.403(9) ?
    C3 H3 . 0.95 ?
    C4 C5 . 1.382(9) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.410(7) ?
    C5 H5 . 0.95 ?
    C6 C7 . 1.384(8) ?
    C6 C9 . 1.444(8) ?
    C7 N1 . 1.367(6) ?
    C8 C9 . 1.371(7) ?
    C8 N1 . 1.387(7) ?
    C8 H8 . 0.95 ?
    C9 H9 . 0.95 ?
    C10 O2 . 1.443(6) ?
    C10 N1 . 1.444(6) ?
    C10 C12 . 1.500(7) ?
    C10 C11 . 1.543(7) ?
    C11 F2 . 1.332(6) ?
    C11 F3 . 1.342(6) ?
    C11 F1 . 1.343(6) ?
    C12 C13 . 1.361(6) ?
    C12 C15 . 1.451(7) ?
    C13 N2 . 1.375(6) ?
    C13 H13 . 0.95 ?
    C14 C19 . 1.388(7) ?
    C14 C15 . 1.397(6) ?
    C14 N2 . 1.412(6) ?
    C15 C16 . 1.399(6) ?
    C16 C17 . 1.376(7) ?
    C16 H16 . 0.95 ?
    C17 C18 . 1.396(7) ?
    C17 H17 . 0.95 ?
    C18 C19 . 1.395(6) ?
    C18 H18 . 0.95 ?
    C19 H19 . 0.95 ?
    C20 C21 . 1.381(7) ?
    C20 C25 . 1.389(8) ?
    C20 S1 . 1.752(6) ?
    C21 C22 . 1.383(8) ?
    C21 H21 . 0.95 ?
    C22 C23 . 1.388(8) ?
    C22 H22 . 0.95 ?
    C23 C24 . 1.394(7) ?
    C23 C26 . 1.499(8) ?
    C24 C25 . 1.387(8) ?
    C24 H24 . 0.95 ?
    C25 H25 . 0.95 ?
    C26 H26A . 0.98 ?
    C26 H26B . 0.98 ?
    C26 H26C . 0.98 ?
    C27 O5 . 1.192(7) ?
    C27 O6 . 1.399(6) ?
    C27 C28 . 1.465(7) ?
    C28 C33 . 1.375(8) ?
    C28 C29 . 1.397(7) ?
    C29 C30 . 1.409(8) ?
    C29 H29 . 0.95 ?
    C30 C31 . 1.388(9) ?
    C30 H30 . 0.95 ?
    C31 C32 . 1.405(7) ?
    C31 H31 . 0.95 ?
    C32 C33 . 1.398(7) ?
    C32 C35 . 1.438(8) ?
    C33 N3 . 1.377(6) ?
    C34 C35 . 1.362(7) ?
    C34 N3 . 1.386(7) ?
    C34 H34 . 0.95 ?
    C35 H35 . 0.95 ?
    C36 O6 . 1.444(6) ?
    C36 N3 . 1.444(6) ?
    C36 C38 . 1.494(6) ?
    C36 C37 . 1.543(7) ?
    C37 F5 . 1.328(6) ?
    C37 F6 . 1.338(6) ?
    C37 F4 . 1.340(5) ?
    C38 C39 . 1.344(7) ?
    C38 C41 . 1.459(7) ?
    C39 N4 . 1.407(6) ?
    C39 H39 . 0.95 ?
    C40 C45 . 1.392(7) ?
    C40 N4 . 1.405(6) ?
    C40 C41 . 1.407(6) ?
    C41 C42 . 1.374(7) ?
    C42 C43 . 1.379(7) ?
    C42 H42 . 0.95 ?
    C43 C44 . 1.398(7) ?
    C43 H43 . 0.95 ?
    C44 C45 . 1.373(7) ?
    C44 H44 . 0.95 ?
    C45 H45 . 0.95 ?
    C46 C51 . 1.381(8) ?
    C46 C47 . 1.382(7) ?
    C46 S2 . 1.755(6) ?
    C47 C48 . 1.379(8) ?
    C47 H47 . 0.95 ?
    C48 C49 . 1.380(8) ?
    C48 H48 . 0.95 ?
    C49 C50 . 1.415(8) ?
    C49 C52 . 1.484(8) ?
    C50 C51 . 1.385(8) ?
    C50 H50 . 0.95 ?
    C51 H51 . 0.95 ?
    C52 H52A . 0.98 ?
    C52 H52B . 0.98 ?
    C52 H52C . 0.98 ?
    N2 S1 . 1.676(4) ?
    N4 S2 . 1.672(4) ?
    O3 S1 . 1.434(4) ?
    O4 S1 . 1.430(4) ?
    O7 S2 . 1.420(4) ?
    O8 S2 . 1.420(4) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 C1 O2 . . 116.2(5) ?
    O1 C1 C2 . . 128.1(5) ?
    O2 C1 C2 . . 115.4(5) ?
    C7 C2 C3 . . 116.8(5) ?
    C7 C2 C1 . . 117.5(4) ?
    C3 C2 C1 . . 125.5(5) ?
    C2 C3 C4 . . 119.0(6) ?
    C2 C3 H3 . . 120.5 ?
    C4 C3 H3 . . 120.5 ?
    C5 C4 C3 . . 122.6(5) ?
    C5 C4 H4 . . 118.7 ?
    C3 C4 H4 . . 118.7 ?
    C4 C5 C6 . . 119.2(6) ?
    C4 C5 H5 . . 120.4 ?
    C6 C5 H5 . . 120.4 ?
    C7 C6 C5 . . 116.4(5) ?
    C7 C6 C9 . . 106.0(5) ?
    C5 C6 C9 . . 137.5(6) ?
    N1 C7 C2 . . 124.2(5) ?
    N1 C7 C6 . . 109.8(5) ?
    C2 C7 C6 . . 125.9(5) ?
    C9 C8 N1 . . 109.2(5) ?
    C9 C8 H8 . . 125.4 ?
    N1 C8 H8 . . 125.4 ?
    C8 C9 C6 . . 107.0(5) ?
    C8 C9 H9 . . 126.5 ?
    C6 C9 H9 . . 126.5 ?
    O2 C10 N1 . . 109.9(4) ?
    O2 C10 C12 . . 108.9(4) ?
    N1 C10 C12 . . 110.6(4) ?
    O2 C10 C11 . . 106.1(4) ?
    N1 C10 C11 . . 109.1(4) ?
    C12 C10 C11 . . 112.2(4) ?
    F2 C11 F3 . . 108.0(4) ?
    F2 C11 F1 . . 107.5(5) ?
    F3 C11 F1 . . 106.7(4) ?
    F2 C11 C10 . . 112.4(4) ?
    F3 C11 C10 . . 110.8(5) ?
    F1 C11 C10 . . 111.2(4) ?
    C13 C12 C15 . . 107.8(4) ?
    C13 C12 C10 . . 128.0(5) ?
    C15 C12 C10 . . 123.8(4) ?
    C12 C13 N2 . . 109.1(4) ?
    C12 C13 H13 . . 125.4 ?
    N2 C13 H13 . . 125.4 ?
    C19 C14 C15 . . 122.9(4) ?
    C19 C14 N2 . . 130.1(4) ?
    C15 C14 N2 . . 107.0(4) ?
    C14 C15 C16 . . 120.0(5) ?
    C14 C15 C12 . . 106.8(4) ?
    C16 C15 C12 . . 133.2(5) ?
    C17 C16 C15 . . 117.8(5) ?
    C17 C16 H16 . . 121.1 ?
    C15 C16 H16 . . 121.1 ?
    C16 C17 C18 . . 121.6(5) ?
    C16 C17 H17 . . 119.2 ?
    C18 C17 H17 . . 119.2 ?
    C19 C18 C17 . . 121.8(5) ?
    C19 C18 H18 . . 119.1 ?
    C17 C18 H18 . . 119.1 ?
    C14 C19 C18 . . 116.0(4) ?
    C14 C19 H19 . . 122.0 ?
    C18 C19 H19 . . 122.0 ?
    C21 C20 C25 . . 122.0(5) ?
    C21 C20 S1 . . 119.7(4) ?
    C25 C20 S1 . . 118.3(4) ?
    C20 C21 C22 . . 117.9(5) ?
    C20 C21 H21 . . 121.1 ?
    C22 C21 H21 . . 121.1 ?
    C21 C22 C23 . . 122.4(5) ?
    C21 C22 H22 . . 118.8 ?
    C23 C22 H22 . . 118.8 ?
    C22 C23 C24 . . 118.1(5) ?
    C22 C23 C26 . . 121.1(5) ?
    C24 C23 C26 . . 120.8(5) ?
    C25 C24 C23 . . 121.1(6) ?
    C25 C24 H24 . . 119.5 ?
    C23 C24 H24 . . 119.5 ?
    C24 C25 C20 . . 118.6(5) ?
    C24 C25 H25 . . 120.7 ?
    C20 C25 H25 . . 120.7 ?
    C23 C26 H26A . . 109.5 ?
    C23 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    C23 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    O5 C27 O6 . . 117.1(5) ?
    O5 C27 C28 . . 127.6(5) ?
    O6 C27 C28 . . 115.1(5) ?
    C33 C28 C29 . . 116.5(5) ?
    C33 C28 C27 . . 117.9(5) ?
    C29 C28 C27 . . 125.5(5) ?
    C28 C29 C30 . . 119.2(5) ?
    C28 C29 H29 . . 120.4 ?
    C30 C29 H29 . . 120.4 ?
    C31 C30 C29 . . 122.4(5) ?
    C31 C30 H30 . . 118.8 ?
    C29 C30 H30 . . 118.8 ?
    C30 C31 C32 . . 119.5(5) ?
    C30 C31 H31 . . 120.3 ?
    C32 C31 H31 . . 120.3 ?
    C33 C32 C31 . . 115.7(5) ?
    C33 C32 C35 . . 106.0(4) ?
    C31 C32 C35 . . 138.2(5) ?
    C28 C33 N3 . . 124.5(5) ?
    C28 C33 C32 . . 126.7(5) ?
    N3 C33 C32 . . 108.8(5) ?
    C35 C34 N3 . . 109.2(5) ?
    C35 C34 H34 . . 125.4 ?
    N3 C34 H34 . . 125.4 ?
    C34 C35 C32 . . 107.7(5) ?
    C34 C35 H35 . . 126.2 ?
    C32 C35 H35 . . 126.2 ?
    O6 C36 N3 . . 110.5(4) ?
    O6 C36 C38 . . 107.3(4) ?
    N3 C36 C38 . . 112.6(4) ?
    O6 C36 C37 . . 105.5(4) ?
    N3 C36 C37 . . 108.3(4) ?
    C38 C36 C37 . . 112.4(4) ?
    F5 C37 F6 . . 108.4(4) ?
    F5 C37 F4 . . 107.8(4) ?
    F6 C37 F4 . . 107.0(4) ?
    F5 C37 C36 . . 111.8(5) ?
    F6 C37 C36 . . 111.1(4) ?
    F4 C37 C36 . . 110.5(4) ?
    C39 C38 C41 . . 108.9(4) ?
    C39 C38 C36 . . 128.2(5) ?
    C41 C38 C36 . . 122.8(4) ?
    C38 C39 N4 . . 108.9(4) ?
    C38 C39 H39 . . 125.6 ?
    N4 C39 H39 . . 125.6 ?
    C45 C40 N4 . . 130.3(4) ?
    C45 C40 C41 . . 121.8(4) ?
    N4 C40 C41 . . 107.9(4) ?
    C42 C41 C40 . . 120.1(5) ?
    C42 C41 C38 . . 134.1(5) ?
    C40 C41 C38 . . 105.8(4) ?
    C41 C42 C43 . . 118.5(5) ?
    C41 C42 H42 . . 120.7 ?
    C43 C42 H42 . . 120.7 ?
    C42 C43 C44 . . 121.0(5) ?
    C42 C43 H43 . . 119.5 ?
    C44 C43 H43 . . 119.5 ?
    C45 C44 C43 . . 121.7(5) ?
    C45 C44 H44 . . 119.2 ?
    C43 C44 H44 . . 119.2 ?
    C44 C45 C40 . . 116.9(4) ?
    C44 C45 H45 . . 121.5 ?
    C40 C45 H45 . . 121.5 ?
    C51 C46 C47 . . 121.1(5) ?
    C51 C46 S2 . . 120.2(4) ?
    C47 C46 S2 . . 118.7(5) ?
    C48 C47 C46 . . 119.0(6) ?
    C48 C47 H47 . . 120.5 ?
    C46 C47 H47 . . 120.5 ?
    C47 C48 C49 . . 122.3(5) ?
    C47 C48 H48 . . 118.9 ?
    C49 C48 H48 . . 118.9 ?
    C48 C49 C50 . . 117.3(5) ?
    C48 C49 C52 . . 121.7(6) ?
    C50 C49 C52 . . 121.1(6) ?
    C51 C50 C49 . . 121.3(6) ?
    C51 C50 H50 . . 119.4 ?
    C49 C50 H50 . . 119.4 ?
    C46 C51 C50 . . 118.9(5) ?
    C46 C51 H51 . . 120.6 ?
    C50 C51 H51 . . 120.6 ?
    C49 C52 H52A . . 109.5 ?
    C49 C52 H52B . . 109.5 ?
    H52A C52 H52B . . 109.5 ?
    C49 C52 H52C . . 109.5 ?
    H52A C52 H52C . . 109.5 ?
    H52B C52 H52C . . 109.5 ?
    C7 N1 C8 . . 107.9(5) ?
    C7 N1 C10 . . 119.6(5) ?
    C8 N1 C10 . . 130.5(4) ?
    C13 N2 C14 . . 109.2(4) ?
    C13 N2 S1 . . 123.3(3) ?
    C14 N2 S1 . . 127.4(3) ?
    C33 N3 C34 . . 108.2(4) ?
    C33 N3 C36 . . 120.7(4) ?
    C34 N3 C36 . . 129.7(4) ?
    C40 N4 C39 . . 108.4(4) ?
    C40 N4 S2 . . 128.0(3) ?
    C39 N4 S2 . . 121.7(3) ?
    C1 O2 C10 . . 124.5(4) ?
    C27 O6 C36 . . 126.6(4) ?
    O4 S1 O3 . . 120.8(2) ?
    O4 S1 N2 . . 106.4(2) ?
    O3 S1 N2 . . 104.1(2) ?
    O4 S1 C20 . . 109.4(2) ?
    O3 S1 C20 . . 109.3(2) ?
    N2 S1 C20 . . 105.6(2) ?
    O8 S2 O7 . . 121.1(2) ?
    O8 S2 N4 . . 105.7(2) ?
    O7 S2 N4 . . 105.8(2) ?
    O8 S2 C46 . . 108.9(2) ?
    O7 S2 C46 . . 108.5(2) ?
    N4 S2 C46 . . 105.6(2) ?



