#------------------------------------------------------------------------------
#$Date: 2020-05-22 02:18:59 +0300 (Fri, 22 May 2020) $
#$Revision: 252261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038403
loop_
_publ_author_name
'Im, Jangbin'
'Shin, Sang Ik'
'Shin, Seunghoon'
_publ_section_title
;
 Aminooxygenation of Ynamides with N-Hydroxybenzotriazoles: Synthesis of
 α-Benzotriazolyl Carbonyl Compounds.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00174
_journal_year                    2020
_chemical_formula_sum            'C23 H19 F3 N4 O4 S'
_chemical_formula_weight         504.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.9542(9)
_cell_angle_beta                 98.7405(9)
_cell_angle_gamma                105.2985(9)
_cell_formula_units_Z            4
_cell_length_a                   10.2605(2)
_cell_length_b                   14.0437(2)
_cell_length_c                   17.4967(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.21
_cell_volume                     2253.44(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.603
_diffrn_source                   'turbo xray'
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-2014 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0503
_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)+(0.0516P)²+1.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8244
_reflns_number_total             11200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00174_si_002.cif
_cod_data_source_block           67-F2
_cod_database_code               4038403
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.27418(5) 0.54025(4) 0.83634(3) 0.03987(13) Uani 1 1 d . . . . .
F1 F 0.90909(18) 0.53637(16) 0.80040(15) 0.0975(7) Uani 1 1 d . . . . .
F2 F 0.82649(15) 0.38499(11) 0.80464(10) 0.0671(4) Uani 1 1 d . . . . .
F3 F 0.90989(15) 0.51260(17) 0.91556(10) 0.0959(7) Uani 1 1 d . . . . .
O1 O -0.10949(14) 0.83281(11) 1.11088(10) 0.0441(3) Uani 1 1 d . . . . .
O2 O 0.45214(14) 0.67776(11) 0.99323(8) 0.0386(3) Uani 1 1 d . . . . .
O3 O 0.19973(16) 0.51303(12) 0.75322(10) 0.0585(5) Uani 1 1 d . . . . .
O4 O 0.21319(16) 0.48895(12) 0.88784(12) 0.0565(4) Uani 1 1 d . . . . .
N1 N 0.50791(15) 0.88797(12) 1.07316(10) 0.0318(3) Uani 1 1 d . . . . .
N2 N 0.61124(17) 0.96534(13) 1.06463(11) 0.0406(4) Uani 1 1 d . . . . .
N3 N 0.71093(18) 1.00698(14) 1.13163(13) 0.0477(5) Uani 1 1 d . . . . .
N4 N 0.30389(15) 0.66981(12) 0.87960(10) 0.0314(3) Uani 1 1 d . . . . .
C1 C 0.54280(19) 0.88054(14) 1.14871(12) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.4790(2) 0.81608(17) 1.18915(14) 0.0438(5) Uani 1 1 d . . . . .
H2A H 0.3910 0.7642 1.1643 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5512(3) 0.8324(2) 1.26691(15) 0.0583(6) Uani 1 1 d . . . . .
H3A H 0.5112 0.7908 1.2962 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6831(3) 0.9094(2) 1.30436(16) 0.0649(7) Uani 1 1 d . . . . .
H4A H 0.7289 0.9181 1.3579 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7459(3) 0.97144(19) 1.26507(16) 0.0574(6) Uani 1 1 d . . . . .
H5A H 0.8346 1.0222 1.2901 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6735(2) 0.95705(15) 1.18564(13) 0.0398(5) Uani 1 1 d . . . . .
C7 C 0.38430(18) 0.83126(14) 1.00395(11) 0.0298(4) Uani 1 1 d . . . . .
H7A H 0.3879 0.8697 0.9646 0.036 Uiso 1 1 calc R U . . .
C8 C 0.25044(18) 0.82651(13) 1.03220(11) 0.0286(4) Uani 1 1 d . . . . .
C9 C 0.16518(19) 0.73622(14) 1.03836(12) 0.0345(4) Uani 1 1 d . . . . .
H9A H 0.1895 0.6745 1.0240 0.041 Uiso 1 1 calc R U . . .
C10 C 0.04379(19) 0.73464(14) 1.06537(12) 0.0326(4) Uani 1 1 d . . . . .
H10A H -0.0129 0.6727 1.0695 0.039 Uiso 1 1 calc R U . . .
C11 C 0.00801(19) 0.82569(14) 1.08604(11) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.0929(2) 0.91680(14) 1.07962(13) 0.0369(4) Uani 1 1 d . . . . .
H12A H 0.0687 0.9786 1.0937 0.044 Uiso 1 1 calc R U . . .
C13 C 0.21167(19) 0.91686(14) 1.05279(12) 0.0335(4) Uani 1 1 d . . . . .
H13A H 0.2678 0.9787 1.0482 0.040 Uiso 1 1 calc R U . . .
C14 C -0.2077(2) 0.73818(17) 1.10728(16) 0.0467(5) Uani 1 1 d . . . . .
H14A H -0.2864 0.7535 1.1264 0.070 Uiso 1 1 calc R U . . .
H14B H -0.2400 0.6894 1.0508 0.070 Uiso 1 1 calc R U . . .
H14C H -0.1640 0.7070 1.1421 0.070 Uiso 1 1 calc R U . . .
C15 C 0.38647(18) 0.72052(14) 0.95930(11) 0.0298(4) Uani 1 1 d . . . . .
C16 C 0.2266(2) 0.71936(16) 0.83385(13) 0.0380(4) Uani 1 1 d . . . . .
H16A H 0.1762 0.6689 0.7794 0.057 Uiso 1 1 calc R U . . .
H16B H 0.1611 0.7418 0.8634 0.057 Uiso 1 1 calc R U . . .
H16C H 0.2917 0.7799 0.8287 0.057 Uiso 1 1 calc R U . . .
C17 C 0.43926(19) 0.52462(14) 0.83553(12) 0.0347(4) Uani 1 1 d . . . . .
C18 C 0.5100(2) 0.55170(16) 0.77972(13) 0.0411(5) Uani 1 1 d . . . . .
H18A H 0.4709 0.5785 0.7419 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6390(2) 0.53867(17) 0.78041(13) 0.0433(5) Uani 1 1 d . . . . .
H19A H 0.6889 0.5572 0.7432 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6945(2) 0.49823(15) 0.83601(13) 0.0374(4) Uani 1 1 d . . . . .
C21 C 0.6221(2) 0.46957(16) 0.89050(13) 0.0410(5) Uani 1 1 d . . . . .
H21A H 0.6604 0.4416 0.9276 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4928(2) 0.48223(16) 0.89013(13) 0.0387(4) Uani 1 1 d . . . . .
H22A H 0.4420 0.4623 0.9265 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8352(2) 0.48406(18) 0.83897(14) 0.0468(5) Uani 1 1 d . . . . .
S2 S 0.59911(7) 0.33358(5) 0.56855(4) 0.05686(17) Uani 1 1 d . . . . .
F4 F 1.1793(5) 0.6980(4) 0.5967(4) 0.1063(18) Uani 0.6 1 d . . P A 1
F5 F 1.0608(8) 0.7875(4) 0.6451(5) 0.164(3) Uani 0.6 1 d . . P A 1
F6 F 1.0483(9) 0.7311(7) 0.5155(5) 0.139(4) Uani 0.6 1 d . . P A 1
F4' F 1.1594(9) 0.7486(6) 0.6361(6) 0.118(4) Uani 0.4 1 d . . P A 2
F5' F 1.0005(7) 0.8005(4) 0.5900(5) 0.0824(17) Uani 0.4 1 d . . P A 2
F6' F 1.0786(13) 0.7123(8) 0.5108(6) 0.112(5) Uani 0.4 1 d . . P A 2
O5 O -0.02464(18) -0.14490(13) 0.39581(11) 0.0609(5) Uani 1 1 d . . . . .
O6 O 0.49102(17) 0.30928(13) 0.40001(10) 0.0562(4) Uani 1 1 d . . . . .
O7 O 0.47266(19) 0.35793(16) 0.56456(12) 0.0721(5) Uani 1 1 d . . . . .
O8 O 0.6526(2) 0.30333(16) 0.63412(11) 0.0790(6) Uani 1 1 d . . . . .
N5 N 0.40441(17) 0.14104(14) 0.26184(10) 0.0392(4) Uani 1 1 d . . . . .
N6 N 0.49768(18) 0.14526(15) 0.21457(11) 0.0434(4) Uani 1 1 d . . . . .
N7 N 0.44881(18) 0.16813(14) 0.15171(11) 0.0433(4) Uani 1 1 d . . . . .
N8 N 0.57631(19) 0.23049(15) 0.48302(11) 0.0471(4) Uani 1 1 d . . . . .
C24 C 0.2919(2) 0.16358(15) 0.22865(12) 0.0354(4) Uani 1 1 d . . . . .
C25 C 0.1681(2) 0.16873(19) 0.25054(14) 0.0478(5) Uani 1 1 d . . . . .
H25A H 0.1487 0.1585 0.2989 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0763(2) 0.1896(2) 0.19725(15) 0.0528(6) Uani 1 1 d . . . . .
H26A H -0.0085 0.1937 0.2097 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1040(3) 0.20507(19) 0.12517(14) 0.0512(6) Uani 1 1 d . . . . .
H27A H 0.0377 0.2190 0.0905 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2253(2) 0.20030(17) 0.10425(13) 0.0460(5) Uani 1 1 d . . . . .
H28A H 0.2439 0.2105 0.0557 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3210(2) 0.17964(14) 0.15760(12) 0.0362(4) Uani 1 1 d . . . . .
C30 C 0.4423(2) 0.12341(17) 0.33873(12) 0.0391(4) Uani 1 1 d . . . . .
H30A H 0.5149 0.0889 0.3345 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3183(2) 0.05118(16) 0.35480(12) 0.0375(4) Uani 1 1 d . . . . .
C32 C 0.2591(2) -0.05256(18) 0.30232(13) 0.0469(5) Uani 1 1 d . . . . .
H32A H 0.2977 -0.0773 0.2582 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1443(3) -0.12086(18) 0.31323(14) 0.0500(5) Uani 1 1 d . . . . .
H33A H 0.1058 -0.1910 0.2769 0.060 Uiso 1 1 calc R U . . .
C34 C 0.0872(2) -0.08486(17) 0.37795(13) 0.0447(5) Uani 1 1 d . . . . .
C35 C 0.1446(2) 0.01867(18) 0.43073(14) 0.0493(5) Uani 1 1 d . . . . .
H35A H 0.1059 0.0433 0.4749 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2583(2) 0.08593(17) 0.41887(13) 0.0457(5) Uani 1 1 d . . . . .
H36A H 0.2957 0.1563 0.4547 0.055 Uiso 1 1 calc R U . . .
C37 C -0.0918(3) -0.2508(2) 0.34195(19) 0.0769(9) Uani 1 1 d . . . . .
H37A H -0.1686 -0.2838 0.3618 0.115 Uiso 1 1 calc R U . . .
H37B H -0.1272 -0.2518 0.2869 0.115 Uiso 1 1 calc R U . . .
H37C H -0.0255 -0.2890 0.3404 0.115 Uiso 1 1 calc R U . . .
C38 C 0.5060(2) 0.23060(18) 0.40850(13) 0.0420(5) Uani 1 1 d . . . . .
C39 C 0.6197(3) 0.1410(2) 0.49080(17) 0.0623(7) Uani 1 1 d . . . . .
H39A H 0.6668 0.1573 0.5477 0.093 Uiso 1 1 calc R U . . .
H39B H 0.5382 0.0787 0.4739 0.093 Uiso 1 1 calc R U . . .
H39C H 0.6827 0.1282 0.4558 0.093 Uiso 1 1 calc R U . . .
C40 C 0.7321(2) 0.44122(18) 0.56653(13) 0.0479(5) Uani 1 1 d . . . . .
C41 C 0.8672(2) 0.4592(2) 0.60699(14) 0.0547(6) Uani 1 1 d . . . . .
H41A H 0.8882 0.4123 0.6319 0.066 Uiso 1 1 calc R U . . .
C42 C 0.9716(2) 0.5473(2) 0.61046(15) 0.0568(6) Uani 1 1 d . . . . .
H42A H 1.0644 0.5603 0.6374 0.068 Uiso 1 1 calc R U . . .
C43 C 0.9396(2) 0.61527(19) 0.57463(14) 0.0518(6) Uani 1 1 d . . . . .
C44 C 0.8055(3) 0.5965(2) 0.53331(18) 0.0644(7) Uani 1 1 d . . . . .
H44A H 0.7854 0.6431 0.5079 0.077 Uiso 1 1 calc R U . . .
C45 C 0.7006(3) 0.5096(2) 0.52907(18) 0.0634(7) Uani 1 1 d . . . . .
H45A H 0.6084 0.4966 0.5011 0.076 Uiso 1 1 calc R U . . .
C46 C 1.0507(3) 0.7129(2) 0.58088(19) 0.0689(8) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 119.62(11) . . ?
O3 S1 N4 105.06(9) . . ?
O4 S1 N4 108.28(9) . . ?
O3 S1 C17 108.18(10) . . ?
O4 S1 C17 108.69(10) . . ?
N4 S1 C17 106.23(8) . . ?
C11 O1 C14 117.29(15) . . ?
C1 N1 N2 109.97(15) . . ?
C1 N1 C7 132.37(15) . . ?
N2 N1 C7 117.65(15) . . ?
N3 N2 N1 109.01(16) . . ?
N2 N3 C6 108.10(16) . . ?
C15 N4 C16 124.12(15) . . ?
C15 N4 S1 117.94(12) . . ?
C16 N4 S1 117.52(12) . . ?
N1 C1 C6 104.03(17) . . ?
N1 C1 C2 134.39(18) . . ?
C6 C1 C2 121.56(19) . . ?
C3 C2 C1 116.5(2) . . ?
C2 C3 C4 122.1(2) . . ?
C5 C4 C3 121.6(2) . . ?
C4 C5 C6 117.5(2) . . ?
N3 C6 C1 108.88(18) . . ?
N3 C6 C5 130.4(2) . . ?
C1 C6 C5 120.8(2) . . ?
N1 C7 C8 111.57(15) . . ?
N1 C7 C15 109.90(14) . . ?
C8 C7 C15 110.93(14) . . ?
C9 C8 C13 118.37(16) . . ?
C9 C8 C7 122.79(16) . . ?
C13 C8 C7 118.84(16) . . ?
C8 C9 C10 121.46(17) . . ?
C11 C10 C9 119.07(17) . . ?
O1 C11 C10 124.31(17) . . ?
O1 C11 C12 115.81(16) . . ?
C10 C11 C12 119.85(17) . . ?
C13 C12 C11 120.29(17) . . ?
C12 C13 C8 120.95(17) . . ?
O2 C15 N4 121.71(17) . . ?
O2 C15 C7 121.74(17) . . ?
N4 C15 C7 116.47(15) . . ?
C18 C17 C22 121.56(18) . . ?
C18 C17 S1 120.06(15) . . ?
C22 C17 S1 118.35(15) . . ?
C19 C18 C17 118.88(19) . . ?
C18 C19 C20 119.9(2) . . ?
C21 C20 C19 120.88(19) . . ?
C21 C20 C23 117.90(19) . . ?
C19 C20 C23 121.22(19) . . ?
C20 C21 C22 119.62(19) . . ?
C17 C22 C21 119.17(19) . . ?
F1 C23 F2 105.90(19) . . ?
F1 C23 F3 108.1(2) . . ?
F2 C23 F3 104.5(2) . . ?
F1 C23 C20 112.8(2) . . ?
F2 C23 C20 112.59(18) . . ?
F3 C23 C20 112.28(18) . . ?
O8 S2 O7 120.46(13) . . ?
O8 S2 N8 104.08(12) . . ?
O7 S2 N8 107.95(10) . . ?
O8 S2 C40 107.31(12) . . ?
O7 S2 C40 108.96(12) . . ?
N8 S2 C40 107.36(10) . . ?
C34 O5 C37 118.2(2) . . ?
N6 N5 C24 110.25(16) . . ?
N6 N5 C30 118.09(16) . . ?
C24 N5 C30 131.43(16) . . ?
N7 N6 N5 108.82(16) . . ?
N6 N7 C29 108.21(16) . . ?
C38 N8 C39 122.9(2) . . ?
C38 N8 S2 117.48(16) . . ?
C39 N8 S2 119.39(16) . . ?
N5 C24 C29 103.84(17) . . ?
N5 C24 C25 134.14(19) . . ?
C29 C24 C25 121.98(19) . . ?
C26 C25 C24 116.0(2) . . ?
C25 C26 C27 122.5(2) . . ?
C28 C27 C26 121.2(2) . . ?
C27 C28 C29 117.5(2) . . ?
N7 C29 C24 108.86(17) . . ?
N7 C29 C28 130.30(19) . . ?
C24 C29 C28 120.81(19) . . ?
N5 C30 C31 111.65(16) . . ?
N5 C30 C38 108.43(17) . . ?
C31 C30 C38 112.37(17) . . ?
C32 C31 C36 118.0(2) . . ?
C32 C31 C30 119.44(18) . . ?
C36 C31 C30 122.57(19) . . ?
C31 C32 C33 121.7(2) . . ?
C34 C33 C32 119.4(2) . . ?
O5 C34 C33 124.8(2) . . ?
O5 C34 C35 115.4(2) . . ?
C33 C34 C35 119.7(2) . . ?
C36 C35 C34 120.3(2) . . ?
C35 C36 C31 121.0(2) . . ?
O6 C38 N8 122.1(2) . . ?
O6 C38 C30 121.66(19) . . ?
N8 C38 C30 116.13(19) . . ?
C41 C40 C45 120.8(2) . . ?
C41 C40 S2 118.41(19) . . ?
C45 C40 S2 120.73(18) . . ?
C40 C41 C42 119.1(2) . . ?
C43 C42 C41 119.9(2) . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 C46 120.3(2) . . ?
C44 C43 C46 118.7(3) . . ?
C43 C44 C45 120.1(3) . . ?
C44 C45 C40 119.2(2) . . ?
F6 C46 F5 117.9(7) . . ?
F4' C46 F6' 110.4(8) . . ?
F6 C46 F4 101.8(5) . . ?
F5 C46 F4 102.4(5) . . ?
F4' C46 F5' 103.7(5) . . ?
F6' C46 F5' 93.3(6) . . ?
F4' C46 C43 119.9(4) . . ?
F6 C46 C43 114.7(5) . . ?
F5 C46 C43 110.0(3) . . ?
F6' C46 C43 113.6(5) . . ?
F4 C46 C43 108.5(3) . . ?
F5' C46 C43 112.2(3) . . ?
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 O3 1.4244(17) . ?
S1 O4 1.4265(17) . ?
S1 N4 1.6763(16) . ?
S1 C17 1.7661(19) . ?
F1 C23 1.312(3) . ?
F2 C23 1.317(3) . ?
F3 C23 1.325(3) . ?
O1 C11 1.360(2) . ?
O1 C14 1.418(2) . ?
O2 C15 1.211(2) . ?
N1 C1 1.358(2) . ?
N1 N2 1.364(2) . ?
N1 C7 1.465(2) . ?
N2 N3 1.297(2) . ?
N3 C6 1.374(3) . ?
N4 C15 1.383(2) . ?
N4 C16 1.476(2) . ?
C1 C6 1.394(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.369(3) . ?
C3 C4 1.406(4) . ?
C4 C5 1.354(4) . ?
C5 C6 1.402(3) . ?
C7 C8 1.521(2) . ?
C7 C15 1.531(2) . ?
C8 C9 1.381(2) . ?
C8 C13 1.393(2) . ?
C9 C10 1.395(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.371(3) . ?
C17 C18 1.382(3) . ?
C17 C22 1.383(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.380(3) . ?
C20 C23 1.503(3) . ?
C21 C22 1.383(3) . ?
S2 O8 1.419(2) . ?
S2 O7 1.423(2) . ?
S2 N8 1.686(2) . ?
S2 C40 1.762(2) . ?
F4 C46 1.389(6) . ?
F5 C46 1.262(5) . ?
F6 C46 1.240(7) . ?
F4' C46 1.234(6) . ?
F5' C46 1.432(6) . ?
F6' C46 1.299(9) . ?
O5 C34 1.370(3) . ?
O5 C37 1.421(3) . ?
O6 C38 1.202(3) . ?
N5 N6 1.357(2) . ?
N5 C24 1.366(2) . ?
N5 C30 1.452(3) . ?
N6 N7 1.299(2) . ?
N7 C29 1.379(3) . ?
N8 C38 1.392(3) . ?
N8 C39 1.474(3) . ?
C24 C29 1.388(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.371(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.362(3) . ?
C28 C29 1.396(3) . ?
C30 C31 1.524(3) . ?
C30 C38 1.533(3) . ?
C31 C32 1.385(3) . ?
C31 C36 1.387(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.379(3) . ?
C40 C41 1.378(3) . ?
C40 C45 1.387(3) . ?
C41 C42 1.385(4) . ?
C42 C43 1.365(4) . ?
C43 C44 1.372(3) . ?
C43 C46 1.497(4) . ?
C44 C45 1.372(4) . ?
