#------------------------------------------------------------------------------
#$Date: 2018-01-06 04:19:02 +0200 (Sat, 06 Jan 2018) $
#$Revision: 204855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/31/4033165.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_4033165
loop_
_publ_author_name
'Hahn, Lena'
'Hermannsdorfer, André'
'Günther, Benjamin'
'Wesp, Tobias'
'Bühler, Bastian'
'Zschieschang, Ute'
'Wadepohl, Hubert'
'Klauk, Hagen'
'Gade, Lutz H.'
_publ_section_title
;
 (Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes
 and Ambipolar Organic Semiconductors.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12492
_journal_page_last               12502
_journal_paper_doi               10.1021/acs.joc.7b02286
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C68 H64 F14 N4 S4'
_chemical_formula_weight         1331.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ah1
_audit_creation_date
;
'Tue Oct 13 11:14:17 2015'
;
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
'13.10.2015 11:17:13 CEST UTC+02:00  encif 1.35'
_cell_angle_alpha                107.5526(18)
_cell_angle_beta                 100.5745(16)
_cell_angle_gamma                111.0829(18)
_cell_formula_units_Z            3
_cell_length_a                   15.3304(3)
_cell_length_b                   17.3728(4)
_cell_length_c                   21.0398(4)
_cell_measurement_reflns_used    27623
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.3510
_cell_measurement_theta_min      4.4490
_cell_volume                     4708.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00  -19.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00  -29.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -40.00    2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000  118.0000  144.2251 42

#__ type_ start__ end____ width___ exp.time_
  8 omega  -26.00    9.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000  111.0000  171.9231 35

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   15.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000  103.0000  -15.4145 25

#__ type_ start__ end____ width___ exp.time_
 10 omega    0.00   25.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   94.0000 -147.9720 25

#__ type_ start__ end____ width___ exp.time_
 11 omega    5.00   30.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   90.0000  167.2694 25

#__ type_ start__ end____ width___ exp.time_
 12 omega    6.00   31.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   88.0000  116.8377 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   13.00   38.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   83.0000  -73.3873 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   12.00   37.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000  109.3278 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   12.00   37.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000   -3.5907 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   15.00   40.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000   31.9777 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   14.00   39.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -98.0474 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   12.00   37.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000  -41.7301 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   14.00   39.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   81.0000 -129.3967 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   13.00   38.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   83.0000   63.0820 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   12.00   37.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000 -177.0276 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   18.00   43.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   39.3892 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   18.00   43.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -33.8269 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   18.00   43.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  161.7605 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   19.00   44.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  122.5724 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   18.00   43.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -56.4243 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   26.00   51.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  163.3748 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   24.00   51.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -171.6238 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   23.00  104.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 30 omega  -15.00   74.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
 31 omega   25.00   50.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega  -16.00   82.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 33 omega   24.00   51.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 34 omega  -14.00   75.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 35 omega   23.00   48.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  145.2783 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   25.00   52.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 37 omega   23.00   48.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -136.3174 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   29.00   56.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   24.00   51.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   23.00   48.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   96.5443 25

#__ type_ start__ end____ width___ exp.time_
 41 omega   30.00   57.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -65.3401 27

#__ type_ start__ end____ width___ exp.time_
 42 omega   30.00   57.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -50.7083 27

#__ type_ start__ end____ width___ exp.time_
 43 omega   29.00   54.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   25.3440 25

#__ type_ start__ end____ width___ exp.time_
 44 omega   33.00   60.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -136.4612 27

#__ type_ start__ end____ width___ exp.time_
 45 omega   29.00   56.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -171.2117 27

#__ type_ start__ end____ width___ exp.time_
 46 omega   30.00   57.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   56.1331 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   30.00   55.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000    2.9090 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   29.00   77.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  152.6692 48

#__ type_ start__ end____ width___ exp.time_
 49 omega   30.00   55.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  106.5880 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   29.00   56.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   39.1992 27

#__ type_ start__ end____ width___ exp.time_
 51 omega   31.00   56.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  -96.8569 25

#__ type_ start__ end____ width___ exp.time_
 52 omega   31.00   56.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  168.5809 25

#__ type_ start__ end____ width___ exp.time_
 53 omega   31.00   58.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   60.3303 27

#__ type_ start__ end____ width___ exp.time_
 54 omega   28.00   55.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -34.3697 27

#__ type_ start__ end____ width___ exp.time_
 55 omega   31.00   61.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  -79.2029 30

#__ type_ start__ end____ width___ exp.time_
 56 omega   30.00   79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -18.6930 49

#__ type_ start__ end____ width___ exp.time_
 57 omega   34.00   59.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000 -167.2380 25

#__ type_ start__ end____ width___ exp.time_
 58 omega  105.00  132.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000 -167.2380 27

#__ type_ start__ end____ width___ exp.time_
 59 omega   34.00   61.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000   86.0046 27

#__ type_ start__ end____ width___ exp.time_
 60 omega   37.00   64.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000  -12.9891 27

#__ type_ start__ end____ width___ exp.time_
 61 omega   39.00   66.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000    1.3599 27

#__ type_ start__ end____ width___ exp.time_
 62 omega   32.00   67.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  103.5125 35

#__ type_ start__ end____ width___ exp.time_
 63 omega   34.00   59.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000 -177.7179 25

#__ type_ start__ end____ width___ exp.time_
 64 omega   36.00   64.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   38.7279 28

#__ type_ start__ end____ width___ exp.time_
 65 omega   35.00  124.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000 -122.9728 89

#__ type_ start__ end____ width___ exp.time_
 66 omega   37.00   62.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000 -160.0365 25

#__ type_ start__ end____ width___ exp.time_
 67 omega   38.00   63.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000  -53.4415 25

#__ type_ start__ end____ width___ exp.time_
 68 omega   38.00   64.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   74.0000   11.0768 26

#__ type_ start__ end____ width___ exp.time_
 69 omega   43.00  105.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   72.0000 -150.0082 62

#__ type_ start__ end____ width___ exp.time_
 70 omega   53.00   82.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   59.0000  -54.5353 29

#__ type_ start__ end____ width___ exp.time_
 71 omega   43.00   71.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000   72.1838 28

#__ type_ start__ end____ width___ exp.time_
 72 omega   47.00  132.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   64.0000  -92.2181 85

#__ type_ start__ end____ width___ exp.time_
 73 omega   67.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   68.0000    4.8625 47

#__ type_ start__ end____ width___ exp.time_
 74 omega   48.00   75.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000  -45.5248 27

#__ type_ start__ end____ width___ exp.time_
 75 omega   48.00   74.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000  166.5734 26

#__ type_ start__ end____ width___ exp.time_
 76 omega   52.00   82.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000 -101.9607 30

#__ type_ start__ end____ width___ exp.time_
 77 omega   51.00   84.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   72.0000   -5.0936 33

#__ type_ start__ end____ width___ exp.time_
 78 omega   58.00   89.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   58.0000   44.2272 31

#__ type_ start__ end____ width___ exp.time_
 79 omega   50.00   81.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  140.1085 31

#__ type_ start__ end____ width___ exp.time_
 80 omega   52.00   79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  -89.4438 27

#__ type_ start__ end____ width___ exp.time_
 81 omega   48.00   95.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  110.2165 47

#__ type_ start__ end____ width___ exp.time_
 82 omega   48.00   78.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000   92.0693 30

#__ type_ start__ end____ width___ exp.time_
 83 omega   72.00   99.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   48.0000 -153.5996 27

#__ type_ start__ end____ width___ exp.time_
 84 omega   55.00   90.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   72.0000 -152.7659 35

#__ type_ start__ end____ width___ exp.time_
 85 omega   60.00   93.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   61.0000   84.9329 33

#__ type_ start__ end____ width___ exp.time_
 86 omega   58.00   95.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   67.0000 -135.5913 37

#__ type_ start__ end____ width___ exp.time_
 87 omega   62.00   88.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   54.0000  -72.4965 26

#__ type_ start__ end____ width___ exp.time_
 88 omega   53.00  109.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000  157.9167 56

#__ type_ start__ end____ width___ exp.time_
 89 omega   56.00   86.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   77.0000   17.1056 30

#__ type_ start__ end____ width___ exp.time_
 90 omega   63.00   90.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   64.0000  -33.8681 27

#__ type_ start__ end____ width___ exp.time_
 91 omega   66.00  134.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   58.0000 -136.8401 68

#__ type_ start__ end____ width___ exp.time_
 92 omega   60.00   92.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   71.0000  113.1466 32

#__ type_ start__ end____ width___ exp.time_
 93 omega   63.00   94.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   47.0000  -44.1464 31

#__ type_ start__ end____ width___ exp.time_
 94 omega   71.00  111.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   51.0000   78.3241 40

#__ type_ start__ end____ width___ exp.time_
 95 omega   64.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   70.0000  129.1253 27

#__ type_ start__ end____ width___ exp.time_
 96 omega   61.00  112.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   75.0000   87.7324 51

#__ type_ start__ end____ width___ exp.time_
 97 omega   69.00   96.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   67.0000  138.1014 27

#__ type_ start__ end____ width___ exp.time_
 98 omega   65.00  140.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   70.0000 -126.2527 75

#__ type_ start__ end____ width___ exp.time_
 99 omega   68.00   95.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   70.0000  -48.8158 27

#__ type_ start__ end____ width___ exp.time_
100 omega   72.00  126.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   66.0000  -10.0646 54

#__ type_ start__ end____ width___ exp.time_
101 omega   77.00  113.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   54.0000  108.7719 36

#__ type_ start__ end____ width___ exp.time_
102 omega   74.00  127.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   67.0000 -170.9884 53

#__ type_ start__ end____ width___ exp.time_
103 omega   73.00   99.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   75.0000   45.9520 26

#__ type_ start__ end____ width___ exp.time_
104 omega  121.00  163.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
105 omega   85.00  119.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
106 omega   80.00  111.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
107 omega   78.00  104.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
108 omega   86.00  150.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
109 omega   85.00  112.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
110 omega   79.00  106.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
111 omega   42.00  131.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
112 omega   85.00  174.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
113 omega   78.00  177.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
114 omega   79.00  104.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
115 omega   78.00  105.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
116 omega  129.00  156.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
117 omega   79.00  106.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
118 omega  129.00  178.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
119 omega   78.00  128.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
120 omega  133.00  165.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
121 omega   78.00  105.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
122 omega   78.00  105.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
123 omega   80.00  171.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
124 omega   79.00  104.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
125 omega   85.00  171.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
126 omega   75.00  116.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
127 omega   37.00   62.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
128 omega   78.00  177.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
129 omega   84.00  155.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
130 omega  107.00  146.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
131 omega   36.00   97.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
132 omega   85.00  174.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
133 omega  102.00  129.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
134 omega   47.00  100.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
135 omega   37.00  113.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
136 omega   85.00  174.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   66.0000  153.7385 89

#__ type_ start__ end____ width___ exp.time_
137 omega   79.00  105.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   75.0000 -131.3930 26

#__ type_ start__ end____ width___ exp.time_
138 omega   80.00  155.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000  138.4425 75

#__ type_ start__ end____ width___ exp.time_
139 omega   83.00  109.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
140 omega   82.00  153.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
141 omega   38.00  101.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
142 omega   86.00  111.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
143 omega   85.00  171.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
144 omega  -26.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
145 omega  -72.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
146 omega  -30.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
147 omega  -26.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
148 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
149 omega  -26.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
150 omega  -23.00    9.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000  112.0000 -175.1799 32

#__ type_ start__ end____ width___ exp.time_
151 omega  -29.00    1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000  121.0000  -40.5912 30

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.0162320000
_diffrn_orient_matrix_UB_12      0.0690906000
_diffrn_orient_matrix_UB_13      -0.0338013000
_diffrn_orient_matrix_UB_21      -0.1127706000
_diffrn_orient_matrix_UB_22      -0.0337996000
_diffrn_orient_matrix_UB_23      -0.0292085000
_diffrn_orient_matrix_UB_31      0.0043780000
_diffrn_orient_matrix_UB_32      0.0696046000
_diffrn_orient_matrix_UB_33      0.0679282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            126219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.994
_diffrn_reflns_theta_min         3.978
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         17947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²+3.7716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13532
_reflns_number_total             17947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b02286_si_002.cif
_cod_data_source_block           ga_ah1
_cod_depositor_comments
'Adding full bibliography for 4033164--4033168.cif.'
_cod_original_cell_volume        4708.83(17)
_cod_database_code               4033165
_audit_block_refno               2551
_audit_block_usercomment         'AH-012, plate, black'
_chemical_oxdiff_formula         'C68 H64 F14 N4 S4'
_chemical_oxdiff_usercomment     'AH-012, plate, black'
_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_max   0.814
_shelx_estimated_absorpt_t_min   0.814
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,
 H66B), C67(H67A,H67B), C133(H13A,H13B), C134(H13C,H13D), C135(H13E,H13F),
 C136(H13G,H13H), C137(H13I,H13J), C143(H14A,H14B), C144(H14C,H14D), C145(H14E,
 H14F), C146(H14G,H14H), C147(H14I,H14J)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C41(H41), C42(H42), C51(H51), C52(H52), C61(H61),
 C62(H62), C131(H131), C132(H132), C141(H141), C142(H142)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C58(H58A,H58B,H58C), C68(H68A,H68B,
 H68C), C138(H13K,H13L,H13M), C148(H14K,H14L,H14M)
;
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            15.3304(3)
_cell_oxdiff_length_b            17.3728(4)
_cell_oxdiff_length_c            21.0398(4)
_cell_oxdiff_angle_alpha         107.5526(18)
_cell_oxdiff_angle_beta          100.5745(16)
_cell_oxdiff_angle_gamma         111.0829(18)
_cell_oxdiff_volume              4708.84(16)
_cell_oxdiff_measurement_reflns_used 27623
loop_
_symmetry_equiv_pos_as_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
S1 S 0.50336(6) 0.41287(5) 0.73350(4) 0.03619(17) Uani 1 1 d .
S2 S 0.72139(5) 0.35746(4) 0.40303(4) 0.02916(15) Uani 1 1 d .
S3 S -0.15263(5) 0.16623(5) 0.37841(4) 0.03819(18) Uani 1 1 d .
S4 S 0.17230(5) 0.09284(5) 0.08875(4) 0.03528(17) Uani 1 1 d .
F1 F 0.75527(12) 0.47227(11) 0.69295(9) 0.0403(4) Uani 1 1 d .
F2 F 0.81561(12) 0.45025(13) 0.60787(10) 0.0454(5) Uani 1 1 d .
F3 F 0.70990(14) 0.29259(13) 0.67566(12) 0.0598(6) Uani 1 1 d .
F4 F 0.79477(16) 0.29130(14) 0.60254(11) 0.0633(6) Uani 1 1 d .
F5 F 0.86678(15) 0.42713(15) 0.78015(10) 0.0541(5) Uani 1 1 d .
F6 F 0.95241(12) 0.44575(13) 0.71225(10) 0.0476(5) Uani 1 1 d .
F7 F 0.90151(17) 0.32211(14) 0.72723(13) 0.0707(7) Uani 1 1 d .
F8 F -0.26818(12) -0.12383(12) 0.19360(10) 0.0448(4) Uani 1 1 d .
F9 F -0.21864(11) -0.12944(11) 0.10220(9) 0.0375(4) Uani 1 1 d .
F10 F -0.28204(14) 0.02883(14) 0.20315(9) 0.0504(5) Uani 1 1 d .
F11 F -0.21708(13) 0.03609(13) 0.12067(10) 0.0449(4) Uani 1 1 d .
F12 F -0.43374(14) -0.13345(17) 0.11028(15) 0.0775(7) Uani 1 1 d .
F13 F -0.37248(17) -0.12155(18) 0.02841(11) 0.0757(8) Uani 1 1 d .
F14 F -0.41427(14) -0.02143(15) 0.08030(11) 0.0570(5) Uani 1 1 d .
N1 N 0.57431(15) 0.35042(14) 0.61091(12) 0.0262(5) Uani 1 1 d .
N2 N 0.63745(15) 0.32937(14) 0.51438(12) 0.0259(5) Uani 1 1 d .
N3 N -0.10326(15) 0.02656(15) 0.28061(12) 0.0258(5) Uani 1 1 d .
N4 N -0.04155(15) -0.00236(15) 0.18339(12) 0.0266(5) Uani 1 1 d .
C1 C 0.48101(19) 0.30639(17) 0.56560(14) 0.0244(5) Uani 1 1 d .
C2 C 0.39936(19) 0.28926(17) 0.59315(14) 0.0250(5) Uani 1 1 d .
C3 C 0.30547(19) 0.24891(17) 0.54605(14) 0.0248(5) Uani 1 1 d .
H3 H 0.251(2) 0.240(2) 0.5671(16) 0.030 Uiso 1 1 d R
C4 C 0.28354(18) 0.21796(16) 0.47128(13) 0.0221(5) Uani 1 1 d .
C5 C 0.36351(18) 0.22812(16) 0.44385(14) 0.0223(5) Uani 1 1 d .
C6 C 0.46204(18) 0.27415(16) 0.49211(14) 0.0232(5) Uani 1 1 d .
C7 C 0.54468(18) 0.28602(16) 0.46803(14) 0.0228(5) Uani 1 1 d .
C8 C 0.52883(18) 0.24972(17) 0.39309(14) 0.0239(5) Uani 1 1 d .
C9 C 0.43364(19) 0.20765(17) 0.34831(15) 0.0242(5) Uani 1 1 d .
H9 H 0.425(2) 0.189(2) 0.3031(17) 0.029 Uiso 1 1 d R
C10 C 0.34840(18) 0.19385(16) 0.37062(14) 0.0225(5) Uani 1 1 d .
C11 C 0.18534(18) 0.17463(16) 0.42332(14) 0.0221(5) Uani 1 1 d .
C12 C 0.10081(19) 0.16988(17) 0.44498(14) 0.0230(5) Uani 1 1 d .
H12 H 0.110(2) 0.201(2) 0.4902(17) 0.028 Uiso 1 1 d R
C13 C 0.00615(19) 0.12606(17) 0.39920(14) 0.0235(5) Uani 1 1 d .
C14 C -0.01001(18) 0.07908(17) 0.32587(14) 0.0235(5) Uani 1 1 d .
C15 C 0.07225(18) 0.08774(17) 0.30173(14) 0.0239(5) Uani 1 1 d .
C16 C 0.17048(18) 0.13687(16) 0.34965(14) 0.0226(5) Uani 1 1 d .
C17 C 0.25020(18) 0.14579(17) 0.32239(14) 0.0230(5) Uani 1 1 d .
C18 C 0.22722(19) 0.10486(18) 0.24790(14) 0.0250(5) Uani 1 1 d .
H18 H 0.276(2) 0.109(2) 0.2293(16) 0.030 Uiso 1 1 d R
C19 C 0.13329(19) 0.05589(17) 0.20056(14) 0.0250(5) Uani 1 1 d .
C20 C 0.05180(18) 0.04599(17) 0.22824(14) 0.0235(5) Uani 1 1 d .
C21 C 0.64491(19) 0.35952(17) 0.58202(14) 0.0253(5) Uani 1 1 d .
C22 C -0.11111(19) -0.01072(18) 0.21361(14) 0.0272(6) Uani 1 1 d .
C23 C 0.74978(19) 0.40818(18) 0.63475(15) 0.0289(6) Uani 1 1 d .
C24 C 0.7824(2) 0.3443(2) 0.65768(17) 0.0367(7) Uani 1 1 d .
C25 C 0.8776(2) 0.3865(2) 0.72092(17) 0.0397(7) Uani 1 1 d .
C26 C -0.2169(2) -0.07210(19) 0.16391(15) 0.0311(6) Uani 1 1 d .
C27 C -0.2714(2) -0.0196(2) 0.14521(16) 0.0349(6) Uani 1 1 d .
C28 C -0.3756(2) -0.0767(2) 0.08913(19) 0.0472(8) Uani 1 1 d .
C29 C 0.41689(19) 0.30873(18) 0.66861(15) 0.0280(6) Uani 1 1 d .
C30 C 0.3729(2) 0.2509(2) 0.69813(16) 0.0335(6) Uani 1 1 d .
C31 C 0.4080(2) 0.2933(2) 0.77321(16) 0.0389(7) Uani 1 1 d .
H31 H 0.3855 0.2636 0.8024 0.047 Uiso 1 1 calc R
C32 C 0.4762(2) 0.3798(2) 0.79875(16) 0.0397(7) Uani 1 1 d .
H32 H 0.5057 0.4180 0.8476 0.048 Uiso 1 1 calc R
C33 C 0.3058(2) 0.1512(2) 0.65948(17) 0.0401(7) Uani 1 1 d .
H33A H 0.2768 0.1372 0.6089 0.048 Uiso 1 1 calc R
H33B H 0.2509 0.1347 0.6789 0.048 Uiso 1 1 calc R
C34 C 0.3617(3) 0.0952(2) 0.66628(18) 0.0468(8) Uani 1 1 d .
H34A H 0.3954 0.1134 0.7170 0.056 Uiso 1 1 calc R
H34B H 0.3134 0.0310 0.6469 0.056 Uiso 1 1 calc R
C35 C 0.4381(3) 0.1049(2) 0.6286(2) 0.0520(9) Uani 1 1 d .
H35A H 0.4881 0.1687 0.6493 0.062 Uiso 1 1 calc R
H35B H 0.4049 0.0891 0.5783 0.062 Uiso 1 1 calc R
C36 C 0.4907(3) 0.0460(2) 0.6330(2) 0.0583(10) Uani 1 1 d .
H36A H 0.4415 -0.0179 0.6078 0.070 Uiso 1 1 calc R
H36B H 0.5174 0.0571 0.6831 0.070 Uiso 1 1 calc R
C37 C 0.5754(3) 0.0615(3) 0.6021(3) 0.0669(11) Uani 1 1 d .
H37A H 0.5501 0.0545 0.5529 0.080 Uiso 1 1 calc R
H37B H 0.6274 0.1241 0.6295 0.080 Uiso 1 1 calc R
C38 C 0.6215(4) -0.0030(3) 0.6027(3) 0.0849(15) Uani 1 1 d .
H38A H 0.5711 -0.0651 0.5740 0.127 Uiso 1 1 calc GR
H38B H 0.6471 0.0037 0.6513 0.127 Uiso 1 1 calc GR
H38C H 0.6758 0.0108 0.5832 0.127 Uiso 1 1 calc GR
C39 C 0.61219(18) 0.25807(17) 0.36575(14) 0.0250(5) Uani 1 1 d .
C40 C 0.61481(19) 0.19672(18) 0.30743(14) 0.0263(6) Uani 1 1 d .
C41 C 0.7050(2) 0.2329(2) 0.29326(16) 0.0316(6) Uani 1 1 d .
H41 H 0.7196 0.2001 0.2551 0.038 Uiso 1 1 calc R
C42 C 0.7679(2) 0.3186(2) 0.33957(16) 0.0332(6) Uani 1 1 d .
H42 H 0.8303 0.3528 0.3369 0.040 Uiso 1 1 calc R
C43 C 0.5380(2) 0.10118(18) 0.26283(15) 0.0306(6) Uani 1 1 d .
H43A H 0.4863 0.0849 0.2850 0.037 Uiso 1 1 calc R
H43B H 0.5694 0.0601 0.2611 0.037 Uiso 1 1 calc R
C44 C 0.4898(2) 0.0882(2) 0.18775(16) 0.0371(7) Uani 1 1 d .
H44A H 0.4588 0.1297 0.1900 0.045 Uiso 1 1 calc R
H44B H 0.5421 0.1054 0.1662 0.045 Uiso 1 1 calc R
C45 C 0.4120(2) -0.0067(2) 0.14027(17) 0.0379(7) Uani 1 1 d .
H45A H 0.3577 -0.0234 0.1601 0.046 Uiso 1 1 calc R
H45B H 0.4418 -0.0490 0.1388 0.046 Uiso 1 1 calc R
C46 C 0.3698(2) -0.0158(2) 0.06524(17) 0.0412(7) Uani 1 1 d .
H46A H 0.3375 0.0246 0.0671 0.049 Uiso 1 1 calc R
H46B H 0.4254 0.0052 0.0473 0.049 Uiso 1 1 calc R
C47 C 0.2956(2) -0.1102(2) 0.01313(18) 0.0441(8) Uani 1 1 d .
H47A H 0.2429 -0.1335 0.0330 0.053 Uiso 1 1 calc R
H47B H 0.2643 -0.1069 -0.0309 0.053 Uiso 1 1 calc R
C48 C 0.3388(3) -0.1761(2) -0.0050(2) 0.0543(9) Uani 1 1 d .
H48A H 0.2863 -0.2353 -0.0384 0.081 Uiso 1 1 calc GR
H48B H 0.3690 -0.1809 0.0381 0.081 Uiso 1 1 calc GR
H48C H 0.3893 -0.1551 -0.0264 0.081 Uiso 1 1 calc GR
C49 C -0.07840(19) 0.13033(17) 0.42227(14) 0.0262(6) Uani 1 1 d .
C50 C -0.1078(2) 0.1142(2) 0.47617(16) 0.0343(6) Uani 1 1 d .
C51 C -0.1897(2) 0.1338(2) 0.48214(18) 0.0419(8) Uani 1 1 d .
H51 H -0.2202 0.1266 0.5168 0.050 Uiso 1 1 calc R
C52 C -0.2194(2) 0.1633(2) 0.43415(18) 0.0399(7) Uani 1 1 d .
H52 H -0.2717 0.1806 0.4318 0.048 Uiso 1 1 calc R
C53 C -0.0644(3) 0.0782(3) 0.52224(19) 0.0506(9) Uani 1 1 d .
H53A H -0.0092 0.0690 0.5087 0.061 Uiso 1 1 calc R
H53B H -0.1152 0.0192 0.5159 0.061 Uiso 1 1 calc R
C54 C -0.0252(4) 0.1454(3) 0.6018(2) 0.0737(12) Uani 1 1 d .
H54A H 0.0322 0.2012 0.6094 0.088 Uiso 1 1 calc R
H54B H -0.0777 0.1618 0.6131 0.088 Uiso 1 1 calc R
C55 C 0.0046(4) 0.1058(3) 0.6495(2) 0.0784(13) Uani 1 1 d .
H55A H 0.0631 0.0972 0.6426 0.094 Uiso 1 1 calc R
H55B H -0.0498 0.0460 0.6373 0.094 Uiso 1 1 calc R
C56 C 0.0294(4) 0.1643(3) 0.7261(2) 0.0728(12) Uani 1 1 d .
H56A H -0.0293 0.1734 0.7320 0.087 Uiso 1 1 calc R
H56B H 0.0417 0.1312 0.7549 0.087 Uiso 1 1 calc R
C57 C 0.1145(4) 0.2525(3) 0.7541(3) 0.0867(15) Uani 1 1 d .
H57A H 0.0965 0.2908 0.7330 0.104 Uiso 1 1 calc R
H57B H 0.1693 0.2448 0.7388 0.104 Uiso 1 1 calc R
C58 C 0.1516(4) 0.3013(3) 0.8334(2) 0.0883(17) Uani 1 1 d .
H58A H 0.2048 0.3615 0.8473 0.132 Uiso 1 1 calc GR
H58B H 0.1768 0.2674 0.8549 0.132 Uiso 1 1 calc GR
H58C H 0.0972 0.3066 0.8495 0.132 Uiso 1 1 calc GR
C59 C 0.11492(18) 0.01833(19) 0.12406(14) 0.0280(6) Uani 1 1 d .
C60 C 0.05985(19) -0.0674(2) 0.07345(15) 0.0320(6) Uani 1 1 d .
C61 C 0.0659(2) -0.0709(2) 0.00568(16) 0.0396(7) Uani 1 1 d .
H61 H 0.0332 -0.1249 -0.0359 0.048 Uiso 1 1 calc R
C62 C 0.1224(2) 0.0095(3) 0.00618(17) 0.0426(8) Uani 1 1 d .
H62 H 0.1331 0.0185 -0.0346 0.051 Uiso 1 1 calc R
C63 C 0.0032(2) -0.1496(2) 0.08461(18) 0.0414(7) Uani 1 1 d .
H63A H -0.0646 -0.1816 0.0501 0.050 Uiso 1 1 calc R
H63B H -0.0024 -0.1307 0.1324 0.050 Uiso 1 1 calc R
C64 C 0.0499(2) -0.2152(2) 0.07706(18) 0.0436(8) Uani 1 1 d .
H64A H 0.0011 -0.2732 0.0740 0.052 Uiso 1 1 calc R
H64B H 0.0653 -0.2267 0.0324 0.052 Uiso 1 1 calc R
C65 C 0.1436(2) -0.1808(2) 0.13763(18) 0.0425(7) Uani 1 1 d .
H65A H 0.1275 -0.1718 0.1820 0.051 Uiso 1 1 calc R
H65B H 0.1912 -0.1215 0.1420 0.051 Uiso 1 1 calc R
C66 C 0.1930(3) -0.2438(3) 0.1292(2) 0.0529(9) Uani 1 1 d .
H66A H 0.1448 -0.3033 0.1240 0.063 Uiso 1 1 calc R
H66B H 0.2098 -0.2521 0.0851 0.063 Uiso 1 1 calc R
C67 C 0.2859(3) -0.2112(3) 0.1898(2) 0.0633(11) Uani 1 1 d .
H67A H 0.2686 -0.2077 0.2333 0.076 Uiso 1 1 calc R
H67B H 0.3325 -0.1498 0.1975 0.076 Uiso 1 1 calc R
C68 C 0.3373(3) -0.2728(4) 0.1765(3) 0.0793(14) Uani 1 1 d .
H68A H 0.3568 -0.2748 0.1344 0.119 Uiso 1 1 calc GR
H68B H 0.2917 -0.3336 0.1692 0.119 Uiso 1 1 calc GR
H68C H 0.3963 -0.2492 0.2174 0.119 Uiso 1 1 calc GR
S101 S 0.03865(5) 0.39757(6) 0.45750(4) 0.04000(19) Uani 1 1 d .
S102 S 0.47162(6) 0.29765(5) 0.21911(4) 0.03588(17) Uani 1 1 d .
F101 F -0.03570(11) 0.20566(10) 0.26129(9) 0.0333(4) Uani 1 1 d .
F102 F 0.03283(11) 0.20431(10) 0.17919(8) 0.0332(4) Uani 1 1 d .
F103 F -0.01213(13) 0.37371(12) 0.28606(9) 0.0403(4) Uani 1 1 d .
F104 F 0.07099(11) 0.38453(11) 0.21283(10) 0.0395(4) Uani 1 1 d .
F105 F -0.17112(12) 0.22861(13) 0.17315(10) 0.0468(5) Uani 1 1 d .
F106 F -0.08652(14) 0.25542(15) 0.10494(9) 0.0512(5) Uani 1 1 d .
F107 F -0.11977(14) 0.35711(13) 0.16634(11) 0.0503(5) Uani 1 1 d .
N101 N 0.13500(15) 0.33205(14) 0.36310(12) 0.0251(5) Uani 1 1 d .
N102 N 0.21104(15) 0.31533(14) 0.27276(11) 0.0242(5) Uani 1 1 d .
C101 C 0.22395(18) 0.37999(16) 0.41366(14) 0.0227(5) Uani 1 1 d .
C102 C 0.23090(18) 0.41439(16) 0.48712(14) 0.0230(5) Uani 1 1 d .
C103 C 0.67664(19) 0.53618(17) 0.46382(15) 0.0235(5) Uani 1 1 d .
H103 H 0.673(2) 0.515(2) 0.4206(17) 0.028 Uiso 1 1 d R
C104 C 0.58704(18) 0.51820(16) 0.48003(13) 0.0213(5) Uani 1 1 d .
C105 C 0.40647(18) 0.44968(16) 0.44794(13) 0.0215(5) Uani 1 1 d .
C106 C 0.31192(18) 0.39896(16) 0.39524(14) 0.0221(5) Uani 1 1 d .
C107 C 0.30096(18) 0.36430(16) 0.32251(14) 0.0231(5) Uani 1 1 d .
C108 C 0.38885(19) 0.38183(16) 0.30157(13) 0.0231(5) Uani 1 1 d .
C109 C 0.47929(19) 0.43311(17) 0.35381(14) 0.0238(5) Uani 1 1 d .
H109 H 0.534(2) 0.447(2) 0.3379(16) 0.029 Uiso 1 1 d R
C110 C 0.49258(18) 0.46741(16) 0.42731(13) 0.0210(5) Uani 1 1 d .
C121 C 0.13530(19) 0.30450(17) 0.29698(14) 0.0253(5) Uani 1 1 d .
C123 C 0.03317(19) 0.25790(17) 0.24078(14) 0.0268(6) Uani 1 1 d .
C124 C -0.00078(19) 0.32698(18) 0.22741(15) 0.0290(6) Uani 1 1 d .
C125 C -0.0971(2) 0.2903(2) 0.16636(16) 0.0334(6) Uani 1 1 d .
C129 C 0.14260(19) 0.40009(17) 0.50919(15) 0.0268(6) Uani 1 1 d .
C130 C 0.1303(2) 0.39405(19) 0.57133(16) 0.0321(6) Uani 1 1 d .
C131 C 0.0360(2) 0.3865(2) 0.57457(18) 0.0405(7) Uani 1 1 d .
H131 H 0.0139 0.3800 0.6128 0.049 Uiso 1 1 calc R
C132 C -0.0191(2) 0.3893(2) 0.51841(18) 0.0459(8) Uani 1 1 d .
H132 H -0.0829 0.3870 0.5134 0.055 Uiso 1 1 calc R
C133 C 0.2007(2) 0.3943(2) 0.63170(17) 0.0369(7) Uani 1 1 d .
H13A H 0.2600 0.3943 0.6193 0.044 Uiso 1 1 calc R
H13B H 0.1683 0.3386 0.6390 0.044 Uiso 1 1 calc R
C134 C 0.2331(3) 0.4763(2) 0.70072(17) 0.0436(8) Uani 1 1 d .
H13C H 0.2653 0.5318 0.6931 0.052 Uiso 1 1 calc R
H13D H 0.1735 0.4762 0.7126 0.052 Uiso 1 1 calc R
C135 C 0.3035(3) 0.4786(2) 0.76248(19) 0.0488(8) Uani 1 1 d .
H13E H 0.3679 0.4909 0.7545 0.059 Uiso 1 1 calc R
H13F H 0.2773 0.4183 0.7639 0.059 Uiso 1 1 calc R
C136 C 0.3210(3) 0.5483(3) 0.83399(19) 0.0541(9) Uani 1 1 d .
H13G H 0.3444 0.6084 0.8321 0.065 Uiso 1 1 calc R
H13H H 0.2572 0.5343 0.8433 0.065 Uiso 1 1 calc R
C137 C 0.3954(3) 0.5520(3) 0.8945(2) 0.0680(12) Uani 1 1 d .
H13I H 0.4585 0.5641 0.8845 0.082 Uiso 1 1 calc R
H13J H 0.3709 0.4924 0.8972 0.082 Uiso 1 1 calc R
C138 C 0.4152(4) 0.6231(4) 0.9655(2) 0.0851(15) Uani 1 1 d .
H13K H 0.4408 0.6826 0.9638 0.128 Uiso 1 1 calc GR
H13L H 0.4641 0.6219 1.0020 0.128 Uiso 1 1 calc GR
H13M H 0.3536 0.6106 0.9767 0.128 Uiso 1 1 calc GR
C139 C 0.38594(19) 0.34155(18) 0.22819(14) 0.0280(6) Uani 1 1 d .
C140 C 0.3325(2) 0.33099(19) 0.16373(15) 0.0337(6) Uani 1 1 d .
C141 C 0.3614(2) 0.2862(2) 0.10855(16) 0.0385(7) Uani 1 1 d .
H141 H 0.3322 0.2734 0.0604 0.046 Uiso 1 1 calc R
C142 C 0.4332(2) 0.2637(2) 0.13006(17) 0.0413(7) Uani 1 1 d .
H142 H 0.4592 0.2328 0.0994 0.050 Uiso 1 1 calc R
C143 C 0.2563(2) 0.3637(2) 0.15163(16) 0.0346(6) Uani 1 1 d .
H14A H 0.2668 0.4120 0.1961 0.041 Uiso 1 1 calc R
H14B H 0.1899 0.3137 0.1381 0.041 Uiso 1 1 calc R
C144 C 0.2600(2) 0.4002(2) 0.09333(18) 0.0459(8) Uani 1 1 d .
H14C H 0.3266 0.4500 0.1071 0.055 Uiso 1 1 calc R
H14D H 0.2501 0.3518 0.0491 0.055 Uiso 1 1 calc R
C145 C 0.1836(3) 0.4340(2) 0.07924(19) 0.0485(8) Uani 1 1 d .
H14E H 0.1921 0.4814 0.1236 0.058 Uiso 1 1 calc R
H14F H 0.1167 0.3838 0.0637 0.058 Uiso 1 1 calc R
C146 C 0.1915(3) 0.4723(3) 0.0227(2) 0.0582(10) Uani 1 1 d .
H14G H 0.2559 0.5263 0.0405 0.070 Uiso 1 1 calc R
H14H H 0.1905 0.4270 -0.0198 0.070 Uiso 1 1 calc R
C147 C 0.1099(3) 0.4977(3) 0.0022(2) 0.0604(10) Uani 1 1 d .
H14I H 0.1103 0.5423 0.0448 0.072 Uiso 1 1 calc R
H14J H 0.0455 0.4436 -0.0162 0.072 Uiso 1 1 calc R
C148 C 0.1185(4) 0.5369(4) -0.0531(3) 0.0916(17) Uani 1 1 d .
H14K H 0.1214 0.4944 -0.0947 0.137 Uiso 1 1 calc GR
H14L H 0.1789 0.5939 -0.0337 0.137 Uiso 1 1 calc GR
H14M H 0.0608 0.5478 -0.0667 0.137 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 5 9 0.0400 -7.0069 5.0026 9.0014 -0.0724 0.3582 0.9290
4 3 -13 0.0534 4.0149 2.9951 -13.0036 0.7116 -0.1742 -0.6573
4 4 5 0.0520 3.9986 4.0035 5.0002 0.1725 -0.7323 0.6358
-4 -4 -5 0.0520 -3.9986 -4.0035 -5.0002 -0.1725 0.7323 -0.6358
-4 -3 13 0.0235 -4.0149 -2.9951 13.0036 -0.7116 0.1742 0.6573
7 -5 -9 0.0402 7.0069 -5.0026 -9.0014 0.0724 -0.3582 -0.9290
-3 9 3 0.0548 -2.9980 9.0010 2.9991 0.4718 -0.0537 0.8171
1 10 -8 0.0527 1.0138 9.9969 -8.0037 0.9777 -0.2184 0.1566
5 -4 10 0.0432 4.9893 -3.9943 10.0027 -0.5331 -0.7198 0.4233
-8 9 3 0.0457 -7.9991 8.9998 2.9993 0.3906 0.5103 0.7951
7 -9 -4 0.0265 6.9998 -9.0005 -3.9995 -0.3730 -0.3683 -0.8675
1 -10 10 0.0078 0.9848 -9.9955 10.0041 -1.0128 -0.0654 -0.0119
-1 9 -11 0.0512 -0.9845 8.9950 -11.0041 0.9774 0.1284 -0.1257
-1 -10 7 0.0170 -1.0128 -9.9974 7.0035 -0.9439 0.2476 -0.2246
-6 9 5 0.0432 -6.0003 9.0023 4.9988 0.3556 0.2264 0.9399
2 -10 10 0.0078 1.9888 -10.0021 10.0019 -0.9968 -0.1784 -0.0081
0 -10 10 0.0055 -0.0117 -10.0026 10.0022 -1.0294 0.0473 -0.0169
2 -4 13 0.0268 1.9900 -3.9997 13.0006 -0.6835 -0.4689 0.6134
5 -9 9 0.0177 4.9908 -9.0011 9.0013 -0.8451 -0.5215 0.0068
4 -11 5 0.0074 3.9921 -11.0025 5.0019 -0.8644 -0.2244 -0.4086
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
C32 S1 C29 91.67(14) . .
C42 S2 C39 92.06(14) . .
C52 S3 C49 91.89(15) . .
C62 S4 C59 91.70(15) . .
C21 N1 C1 115.9(2) . .
C21 N2 C7 115.7(2) . .
C22 N3 C14 115.5(2) . .
C22 N4 C20 115.0(2) . .
N1 C1 C2 119.2(2) . .
N1 C1 C6 121.0(2) . .
C6 C1 C2 119.8(2) . .
C1 C2 C29 120.6(2) . .
C3 C2 C1 117.8(2) . .
C3 C2 C29 121.4(2) . .
C2 C3 H3 115.6(17) . .
C2 C3 C4 123.7(2) . .
C4 C3 H3 120.6(17) . .
C5 C4 C3 118.4(2) . .
C11 C4 C3 122.7(2) . .
C11 C4 C5 118.9(2) . .
C6 C5 C4 118.7(2) . .
C10 C5 C4 122.3(2) . .
C10 C5 C6 119.0(2) . .
C1 C6 C5 121.3(2) . .
C1 C6 C7 117.4(2) . .
C7 C6 C5 121.3(2) . .
N2 C7 C6 120.6(2) . .
N2 C7 C8 119.9(2) . .
C6 C7 C8 119.5(2) . .
C7 C8 C39 121.4(2) . .
C9 C8 C7 117.6(2) . .
C9 C8 C39 121.0(2) . .
C8 C9 H9 117(2) . .
C8 C9 C10 124.4(3) . .
C10 C9 H9 118(2) . .
C5 C10 C9 118.1(2) . .
C5 C10 C17 119.2(2) . .
C17 C10 C9 122.7(2) . .
C4 C11 C12 123.4(2) . .
C4 C11 C16 118.3(2) . .
C16 C11 C12 118.2(2) . .
C11 C12 H12 119.0(19) . .
C13 C12 C11 123.5(2) . .
C13 C12 H12 117.3(19) . .
C12 C13 C14 118.2(2) . .
C12 C13 C49 122.0(2) . .
C14 C13 C49 119.6(2) . .
N3 C14 C13 119.7(2) . .
N3 C14 C15 120.6(2) . .
C15 C14 C13 119.7(2) . .
C16 C15 C14 121.1(2) . .
C20 C15 C14 117.1(2) . .
C20 C15 C16 121.8(2) . .
C15 C16 C11 118.7(2) . .
C15 C16 C17 118.7(2) . .
C17 C16 C11 122.6(2) . .
C10 C17 C16 118.5(2) . .
C10 C17 C18 123.4(2) . .
C16 C17 C18 118.1(2) . .
C17 C18 H18 120(2) . .
C19 C18 C17 124.5(2) . .
C19 C18 H18 116(2) . .
C18 C19 C20 117.5(2) . .
C18 C19 C59 121.6(2) . .
C20 C19 C59 120.8(2) . .
N4 C20 C15 121.4(2) . .
N4 C20 C19 119.2(2) . .
C15 C20 C19 119.3(2) . .
N1 C21 N2 129.4(2) . .
N1 C21 C23 114.6(2) . .
N2 C21 C23 115.9(2) . .
N3 C22 N4 130.0(2) . .
N3 C22 C26 114.5(2) . .
N4 C22 C26 115.5(2) . .
F1 C23 C21 109.9(2) . .
F1 C23 C24 108.1(2) . .
F2 C23 F1 106.6(2) . .
F2 C23 C21 111.3(2) . .
F2 C23 C24 108.2(2) . .
C21 C23 C24 112.5(2) . .
F3 C24 C23 108.7(2) . .
F3 C24 C25 105.8(3) . .
F4 C24 F3 109.0(3) . .
F4 C24 C23 108.0(3) . .
F4 C24 C25 107.4(2) . .
C23 C24 C25 117.7(2) . .
F5 C25 F6 108.1(3) . .
F5 C25 F7 107.8(3) . .
F5 C25 C24 112.0(3) . .
F6 C25 F7 108.1(3) . .
F6 C25 C24 111.3(3) . .
F7 C25 C24 109.3(3) . .
F8 C26 F9 106.8(2) . .
F8 C26 C22 110.1(2) . .
F8 C26 C27 108.7(2) . .
F9 C26 C22 111.1(2) . .
F9 C26 C27 107.5(2) . .
C22 C26 C27 112.5(2) . .
F10 C27 F11 108.8(2) . .
F10 C27 C26 109.2(2) . .
F10 C27 C28 107.0(2) . .
F11 C27 C26 108.5(2) . .
F11 C27 C28 107.2(3) . .
C26 C27 C28 115.9(3) . .
F12 C28 F14 108.9(3) . .
F12 C28 C27 110.4(3) . .
F13 C28 F12 109.2(3) . .
F13 C28 F14 107.9(3) . .
F13 C28 C27 111.9(3) . .
F14 C28 C27 108.5(3) . .
C2 C29 S1 121.7(2) . .
C30 C29 S1 110.9(2) . .
C30 C29 C2 127.4(3) . .
C29 C30 C31 111.7(3) . .
C29 C30 C33 126.4(3) . .
C31 C30 C33 121.4(3) . .
C30 C31 H31 123.4 . .
C32 C31 C30 113.3(3) . .
C32 C31 H31 123.4 . .
S1 C32 H32 123.9 . .
C31 C32 S1 112.3(2) . .
C31 C32 H32 123.9 . .
C30 C33 H33A 109.3 . .
C30 C33 H33B 109.3 . .
C30 C33 C34 111.6(3) . .
H33A C33 H33B 108.0 . .
C34 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C33 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C35 C34 C33 113.8(3) . .
C35 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
C34 C35 H35A 108.8 . .
C34 C35 H35B 108.8 . .
C34 C35 C36 113.6(3) . .
H35A C35 H35B 107.7 . .
C36 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C35 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
C35 C36 C37 114.8(3) . .
H36A C36 H36B 107.5 . .
C37 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
C36 C37 H37A 108.9 . .
C36 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C38 C37 C36 113.3(4) . .
C38 C37 H37A 108.9 . .
C38 C37 H37B 108.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C8 C39 S2 120.9(2) . .
C40 C39 S2 110.93(19) . .
C40 C39 C8 128.0(2) . .
C39 C40 C41 111.6(2) . .
C39 C40 C43 127.7(2) . .
C41 C40 C43 120.7(2) . .
C40 C41 H41 123.2 . .
C42 C41 C40 113.6(3) . .
C42 C41 H41 123.2 . .
S2 C42 H42 124.1 . .
C41 C42 S2 111.8(2) . .
C41 C42 H42 124.1 . .
C40 C43 H43A 109.2 . .
C40 C43 H43B 109.2 . .
C40 C43 C44 112.1(2) . .
H43A C43 H43B 107.9 . .
C44 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
C43 C44 H44A 108.6 . .
C43 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
C45 C44 C43 114.6(3) . .
C45 C44 H44A 108.6 . .
C45 C44 H44B 108.6 . .
C44 C45 H45A 109.3 . .
C44 C45 H45B 109.3 . .
C44 C45 C46 111.8(3) . .
H45A C45 H45B 107.9 . .
C46 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C45 C46 H46A 108.5 . .
C45 C46 H46B 108.5 . .
H46A C46 H46B 107.5 . .
C47 C46 C45 115.2(3) . .
C47 C46 H46A 108.5 . .
C47 C46 H46B 108.5 . .
C46 C47 H47A 108.6 . .
C46 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
C48 C47 C46 114.5(3) . .
C48 C47 H47A 108.6 . .
C48 C47 H47B 108.6 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C13 C49 S3 118.0(2) . .
C50 C49 S3 111.2(2) . .
C50 C49 C13 130.8(3) . .
C49 C50 C51 111.2(3) . .
C49 C50 C53 125.7(3) . .
C51 C50 C53 123.0(3) . .
C50 C51 H51 123.2 . .
C52 C51 C50 113.6(3) . .
C52 C51 H51 123.2 . .
S3 C52 H52 124.0 . .
C51 C52 S3 112.1(2) . .
C51 C52 H52 124.0 . .
C50 C53 H53A 109.6 . .
C50 C53 H53B 109.6 . .
C50 C53 C54 110.4(3) . .
H53A C53 H53B 108.1 . .
C54 C53 H53A 109.6 . .
C54 C53 H53B 109.6 . .
C53 C54 H54A 109.3 . .
C53 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
C55 C54 C53 111.6(4) . .
C55 C54 H54A 109.3 . .
C55 C54 H54B 109.3 . .
C54 C55 H55A 109.2 . .
C54 C55 H55B 109.2 . .
C54 C55 C56 112.2(4) . .
H55A C55 H55B 107.9 . .
C56 C55 H55A 109.2 . .
C56 C55 H55B 109.2 . .
C55 C56 H56A 108.3 . .
C55 C56 H56B 108.3 . .
H56A C56 H56B 107.4 . .
C57 C56 C55 115.9(4) . .
C57 C56 H56A 108.3 . .
C57 C56 H56B 108.3 . .
C56 C57 H57A 108.5 . .
C56 C57 H57B 108.5 . .
C56 C57 C58 115.0(4) . .
H57A C57 H57B 107.5 . .
C58 C57 H57A 108.5 . .
C58 C57 H57B 108.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C19 C59 S4 116.7(2) . .
C60 C59 S4 111.7(2) . .
C60 C59 C19 131.6(3) . .
C59 C60 C61 110.9(3) . .
C59 C60 C63 126.8(3) . .
C61 C60 C63 122.2(3) . .
C60 C61 H61 123.1 . .
C62 C61 C60 113.8(3) . .
C62 C61 H61 123.1 . .
S4 C62 H62 124.1 . .
C61 C62 S4 111.8(2) . .
C61 C62 H62 124.1 . .
C60 C63 H63A 108.7 . .
C60 C63 H63B 108.7 . .
C60 C63 C64 114.1(3) . .
H63A C63 H63B 107.6 . .
C64 C63 H63A 108.7 . .
C64 C63 H63B 108.7 . .
C63 C64 H64A 108.9 . .
C63 C64 H64B 108.9 . .
H64A C64 H64B 107.7 . .
C65 C64 C63 113.4(3) . .
C65 C64 H64A 108.9 . .
C65 C64 H64B 108.9 . .
C64 C65 H65A 108.8 . .
C64 C65 H65B 108.8 . .
C64 C65 C66 113.8(3) . .
H65A C65 H65B 107.7 . .
C66 C65 H65A 108.8 . .
C66 C65 H65B 108.8 . .
C65 C66 H66A 108.6 . .
C65 C66 H66B 108.6 . .
H66A C66 H66B 107.6 . .
C67 C66 C65 114.5(3) . .
C67 C66 H66A 108.6 . .
C67 C66 H66B 108.6 . .
C66 C67 H67A 109.1 . .
C66 C67 H67B 109.1 . .
C66 C67 C68 112.7(4) . .
H67A C67 H67B 107.8 . .
C68 C67 H67A 109.1 . .
C68 C67 H67B 109.1 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C132 S101 C129 91.84(15) . .
C142 S102 C139 92.25(15) . .
C121 N101 C101 116.2(2) . .
C121 N102 C107 115.1(2) . .
N101 C101 C102 120.1(2) . .
N101 C101 C106 120.2(2) . .
C106 C101 C102 119.7(2) . .
C101 C102 C129 122.1(2) . .
C103 C102 C101 117.5(2) 2_666 .
C103 C102 C129 120.3(2) 2_666 .
C102 C103 H103 118(2) 2_666 .
C102 C103 C104 124.4(3) 2_666 .
C104 C103 H103 118(2) . .
C105 C104 C103 118.2(2) 2_666 .
C110 C104 C103 122.5(2) . .
C110 C104 C105 119.3(2) . 2_666
C104 C105 C110 121.6(2) 2_666 .
C106 C105 C104 119.2(2) . 2_666
C106 C105 C110 119.2(2) . .
C105 C106 C101 121.0(2) . .
C105 C106 C107 121.7(2) . .
C107 C106 C101 117.4(2) . .
N102 C107 C106 121.4(2) . .
N102 C107 C108 119.5(2) . .
C106 C107 C108 119.1(2) . .
C107 C108 C139 123.4(2) . .
C109 C108 C107 117.8(2) . .
C109 C108 C139 118.6(2) . .
C108 C109 H109 115.1(19) . .
C108 C109 C110 124.3(2) . .
C110 C109 H109 120.5(19) . .
C104 C110 C105 119.1(2) . .
C104 C110 C109 123.0(2) . .
C105 C110 C109 117.9(2) . .
N101 C121 C123 114.7(2) . .
N102 C121 N101 129.7(2) . .
N102 C121 C123 115.6(2) . .
F101 C123 C121 110.8(2) . .
F101 C123 C124 107.2(2) . .
F102 C123 F101 107.5(2) . .
F102 C123 C121 111.3(2) . .
F102 C123 C124 108.4(2) . .
C121 C123 C124 111.5(2) . .
F103 C124 F104 108.5(2) . .
F103 C124 C123 109.1(2) . .
F103 C124 C125 107.2(2) . .
F104 C124 C123 108.1(2) . .
F104 C124 C125 106.2(2) . .
C125 C124 C123 117.4(2) . .
F105 C125 F106 109.1(2) . .
F105 C125 F107 108.3(2) . .
F105 C125 C124 111.1(2) . .
F106 C125 F107 107.7(2) . .
F106 C125 C124 111.0(2) . .
F107 C125 C124 109.4(2) . .
C102 C129 S101 120.3(2) . .
C130 C129 S101 110.8(2) . .
C130 C129 C102 128.7(2) . .
C129 C130 C131 111.3(3) . .
C129 C130 C133 129.4(3) . .
C131 C130 C133 119.3(3) . .
C130 C131 H131 123.1 . .
C132 C131 C130 113.7(3) . .
C132 C131 H131 123.1 . .
S101 C132 H132 123.9 . .
C131 C132 S101 112.3(2) . .
C131 C132 H132 123.9 . .
C130 C133 H13A 109.1 . .
C130 C133 H13B 109.1 . .
C130 C133 C134 112.4(2) . .
H13A C133 H13B 107.9 . .
C134 C133 H13A 109.1 . .
C134 C133 H13B 109.1 . .
C133 C134 H13C 108.8 . .
C133 C134 H13D 108.8 . .
H13C C134 H13D 107.7 . .
C135 C134 C133 113.9(3) . .
C135 C134 H13C 108.8 . .
C135 C134 H13D 108.8 . .
C134 C135 H13E 108.6 . .
C134 C135 H13F 108.6 . .
C134 C135 C136 114.8(3) . .
H13E C135 H13F 107.5 . .
C136 C135 H13E 108.6 . .
C136 C135 H13F 108.6 . .
C135 C136 H13G 108.8 . .
C135 C136 H13H 108.8 . .
H13G C136 H13H 107.7 . .
C137 C136 C135 113.7(3) . .
C137 C136 H13G 108.8 . .
C137 C136 H13H 108.8 . .
C136 C137 H13I 108.8 . .
C136 C137 H13J 108.8 . .
C136 C137 C138 113.9(4) . .
H13I C137 H13J 107.7 . .
C138 C137 H13I 108.8 . .
C138 C137 H13J 108.8 . .
C137 C138 H13K 109.5 . .
C137 C138 H13L 109.5 . .
C137 C138 H13M 109.5 . .
H13K C138 H13L 109.5 . .
H13K C138 H13M 109.5 . .
H13L C138 H13M 109.5 . .
C108 C139 S102 114.30(19) . .
C140 C139 S102 110.5(2) . .
C140 C139 C108 135.2(3) . .
C139 C140 C141 111.2(3) . .
C139 C140 C143 125.3(3) . .
C141 C140 C143 123.5(3) . .
C140 C141 H141 122.6 . .
C142 C141 C140 114.8(3) . .
C142 C141 H141 122.6 . .
S102 C142 H142 124.3 . .
C141 C142 S102 111.3(2) . .
C141 C142 H142 124.3 . .
C140 C143 H14A 109.2 . .
C140 C143 H14B 109.2 . .
C140 C143 C144 112.1(3) . .
H14A C143 H14B 107.9 . .
C144 C143 H14A 109.2 . .
C144 C143 H14B 109.2 . .
C143 C144 H14C 108.8 . .
C143 C144 H14D 108.8 . .
H14C C144 H14D 107.7 . .
C145 C144 C143 113.8(3) . .
C145 C144 H14C 108.8 . .
C145 C144 H14D 108.8 . .
C144 C145 H14E 109.1 . .
C144 C145 H14F 109.1 . .
C144 C145 C146 112.3(3) . .
H14E C145 H14F 107.9 . .
C146 C145 H14E 109.1 . .
C146 C145 H14F 109.1 . .
C145 C146 H14G 108.9 . .
C145 C146 H14H 108.9 . .
H14G C146 H14H 107.7 . .
C147 C146 C145 113.5(3) . .
C147 C146 H14G 108.9 . .
C147 C146 H14H 108.9 . .
C146 C147 H14I 108.9 . .
C146 C147 H14J 108.9 . .
C146 C147 C148 113.5(4) . .
H14I C147 H14J 107.7 . .
C148 C147 H14I 108.9 . .
C148 C147 H14J 108.9 . .
C147 C148 H14K 109.5 . .
C147 C148 H14L 109.5 . .
C147 C148 H14M 109.5 . .
H14K C148 H14L 109.5 . .
H14K C148 H14M 109.5 . .
H14L C148 H14M 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C29 1.736(3) .
S1 C32 1.703(3) .
S2 C39 1.738(3) .
S2 C42 1.702(3) .
S3 C49 1.734(3) .
S3 C52 1.692(3) .
S4 C59 1.733(3) .
S4 C62 1.702(3) .
F1 C23 1.349(3) .
F2 C23 1.342(3) .
F3 C24 1.351(4) .
F4 C24 1.338(4) .
F5 C25 1.307(4) .
F6 C25 1.323(4) .
F7 C25 1.330(4) .
F8 C26 1.351(3) .
F9 C26 1.366(3) .
F10 C27 1.332(3) .
F11 C27 1.333(3) .
F12 C28 1.319(4) .
F13 C28 1.300(4) .
F14 C28 1.336(4) .
N1 C1 1.346(3) .
N1 C21 1.320(3) .
N2 C7 1.348(3) .
N2 C21 1.327(3) .
N3 C14 1.349(3) .
N3 C22 1.324(4) .
N4 C20 1.344(3) .
N4 C22 1.325(3) .
C1 C2 1.447(4) .
C1 C6 1.409(4) .
C2 C3 1.370(4) .
C2 C29 1.470(4) .
C3 H3 1.00(3) .
C3 C4 1.429(4) .
C4 C5 1.426(3) .
C4 C11 1.421(3) .
C5 C6 1.425(3) .
C5 C10 1.414(4) .
C6 C7 1.419(4) .
C7 C8 1.447(4) .
C8 C9 1.365(4) .
C8 C39 1.474(3) .
C9 H9 0.87(3) .
C9 C10 1.433(4) .
C10 C17 1.420(3) .
C11 C12 1.434(3) .
C11 C16 1.426(4) .
C12 H12 0.90(3) .
C12 C13 1.365(4) .
C13 C14 1.436(4) .
C13 C49 1.483(3) .
C14 C15 1.420(4) .
C15 C16 1.418(4) .
C15 C20 1.413(4) .
C16 C17 1.422(3) .
C17 C18 1.425(4) .
C18 H18 0.90(3) .
C18 C19 1.368(4) .
C19 C20 1.450(3) .
C19 C59 1.471(4) .
C21 C23 1.527(4) .
C22 C26 1.524(4) .
C23 C24 1.533(4) .
C24 C25 1.539(4) .
C26 C27 1.526(4) .
C27 C28 1.546(4) .
C29 C30 1.376(4) .
C30 C31 1.424(4) .
C30 C33 1.510(4) .
C31 H31 0.9500 .
C31 C32 1.348(4) .
C32 H32 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.530(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.519(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.526(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.530(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.527(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.380(4) .
C40 C41 1.426(4) .
C40 C43 1.507(4) .
C41 H41 0.9500 .
C41 C42 1.358(4) .
C42 H42 0.9500 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.526(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.515(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.529(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.517(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.508(5) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.362(4) .
C50 C51 1.433(4) .
C50 C53 1.483(4) .
C51 H51 0.9500 .
C51 C52 1.342(5) .
C52 H52 0.9500 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.573(6) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 C55 1.469(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 C56 1.511(6) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C57 1.460(6) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.509(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.368(4) .
C60 C61 1.430(4) .
C60 C63 1.495(4) .
C61 H61 0.9500 .
C61 C62 1.348(5) .
C62 H62 0.9500 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 C64 1.534(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C65 1.515(5) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.526(5) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.515(5) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C67 C68 1.533(6) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
S101 C129 1.735(3) .
S101 C132 1.697(3) .
S102 C139 1.752(3) .
S102 C142 1.698(3) .
F101 C123 1.356(3) .
F102 C123 1.346(3) .
F103 C124 1.337(3) .
F104 C124 1.350(3) .
F105 C125 1.317(3) .
F106 C125 1.318(4) .
F107 C125 1.327(3) .
N101 C101 1.342(3) .
N101 C121 1.329(3) .
N102 C107 1.345(3) .
N102 C121 1.327(3) .
C101 C102 1.447(4) .
C101 C106 1.424(3) .
C102 C103 1.366(4) 2_666
C102 C129 1.472(4) .
C103 C102 1.366(4) 2_666
C103 H103 0.85(3) .
C103 C104 1.424(4) .
C104 C105 1.419(4) 2_666
C104 C110 1.417(4) .
C105 C104 1.419(4) 2_666
C105 C106 1.417(4) .
C105 C110 1.423(3) .
C106 C107 1.418(4) .
C107 C108 1.451(4) .
C108 C109 1.373(4) .
C108 C139 1.475(4) .
C109 H109 0.94(3) .
C109 C110 1.425(4) .
C121 C123 1.528(4) .
C123 C124 1.546(4) .
C124 C125 1.539(4) .
C129 C130 1.384(4) .
C130 C131 1.420(4) .
C130 C133 1.506(4) .
C131 H131 0.9500 .
C131 C132 1.346(5) .
C132 H132 0.9500 .
C133 H13A 0.9900 .
C133 H13B 0.9900 .
C133 C134 1.537(5) .
C134 H13C 0.9900 .
C134 H13D 0.9900 .
C134 C135 1.509(5) .
C135 H13E 0.9900 .
C135 H13F 0.9900 .
C135 C136 1.523(5) .
C136 H13G 0.9900 .
C136 H13H 0.9900 .
C136 C137 1.513(5) .
C137 H13I 0.9900 .
C137 H13J 0.9900 .
C137 C138 1.516(6) .
C138 H13K 0.9800 .
C138 H13L 0.9800 .
C138 H13M 0.9800 .
C139 C140 1.371(4) .
C140 C141 1.429(4) .
C140 C143 1.486(4) .
C141 H141 0.9500 .
C141 C142 1.342(5) .
C142 H142 0.9500 .
C143 H14A 0.9900 .
C143 H14B 0.9900 .
C143 C144 1.542(4) .
C144 H14C 0.9900 .
C144 H14D 0.9900 .
C144 C145 1.508(5) .
C145 H14E 0.9900 .
C145 H14F 0.9900 .
C145 C146 1.531(5) .
C146 H14G 0.9900 .
C146 H14H 0.9900 .
C146 C147 1.505(5) .
C147 H14I 0.9900 .
C147 H14J 0.9900 .
C147 C148 1.519(5) .
C148 H14K 0.9800 .
C148 H14L 0.9800 .
C148 H14M 0.9800 .
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_4
S1 C29 C30 C31 2.0(3) . .
S1 C29 C30 C33 -170.3(3) . .
S2 C39 C40 C41 -1.5(3) . .
S2 C39 C40 C43 176.2(2) . .
S3 C49 C50 C51 -1.5(3) . .
S3 C49 C50 C53 176.6(3) . .
S4 C59 C60 C61 0.3(3) . .
S4 C59 C60 C63 177.7(2) . .
F1 C23 C24 F3 73.3(3) . .
F1 C23 C24 F4 -168.6(2) . .
F1 C23 C24 C25 -46.8(3) . .
F2 C23 C24 F3 -171.6(2) . .
F2 C23 C24 F4 -53.5(3) . .
F2 C23 C24 C25 68.3(3) . .
F3 C24 C25 F5 -52.8(3) . .
F3 C24 C25 F6 -173.9(2) . .
F3 C24 C25 F7 66.7(3) . .
F4 C24 C25 F5 -169.1(3) . .
F4 C24 C25 F6 69.7(3) . .
F4 C24 C25 F7 -49.7(4) . .
F8 C26 C27 F10 57.1(3) . .
F8 C26 C27 F11 175.6(2) . .
F8 C26 C27 C28 -63.8(3) . .
F9 C26 C27 F10 172.3(2) . .
F9 C26 C27 F11 -69.2(3) . .
F9 C26 C27 C28 51.5(3) . .
F10 C27 C28 F12 -63.1(4) . .
F10 C27 C28 F13 175.0(3) . .
F10 C27 C28 F14 56.1(3) . .
F11 C27 C28 F12 -179.8(3) . .
F11 C27 C28 F13 58.4(4) . .
F11 C27 C28 F14 -60.5(3) . .
N1 C1 C2 C3 176.3(2) . .
N1 C1 C2 C29 -8.0(4) . .
N1 C1 C6 C5 -179.5(2) . .
N1 C1 C6 C7 3.1(4) . .
N1 C21 C23 F1 -34.3(3) . .
N1 C21 C23 F2 -152.2(2) . .
N1 C21 C23 C24 86.2(3) . .
N2 C7 C8 C9 -179.0(2) . .
N2 C7 C8 C39 0.7(4) . .
N2 C21 C23 F1 148.4(2) . .
N2 C21 C23 F2 30.4(3) . .
N2 C21 C23 C24 -91.1(3) . .
N3 C14 C15 C16 -174.9(2) . .
N3 C14 C15 C20 5.6(4) . .
N3 C22 C26 F8 -42.4(3) . .
N3 C22 C26 F9 -160.4(2) . .
N3 C22 C26 C27 79.0(3) . .
N4 C22 C26 F8 138.1(2) . .
N4 C22 C26 F9 20.0(3) . .
N4 C22 C26 C27 -100.6(3) . .
C1 N1 C21 N2 -2.0(4) . .
C1 N1 C21 C23 -178.9(2) . .
C1 C2 C3 C4 4.0(4) . .
C1 C2 C29 S1 51.6(3) . .
C1 C2 C29 C30 -126.4(3) . .
C1 C6 C7 N2 -2.2(4) . .
C1 C6 C7 C8 176.6(2) . .
C2 C1 C6 C5 2.8(4) . .
C2 C1 C6 C7 -174.6(2) . .
C2 C3 C4 C5 1.1(4) . .
C2 C3 C4 C11 178.7(2) . .
C2 C29 C30 C31 -179.8(3) . .
C2 C29 C30 C33 7.9(5) . .
C3 C2 C29 S1 -132.9(2) . .
C3 C2 C29 C30 49.1(4) . .
C3 C4 C5 C6 -4.3(3) . .
C3 C4 C5 C10 175.4(2) . .
C3 C4 C11 C12 9.7(4) . .
C3 C4 C11 C16 -172.7(2) . .
C4 C5 C6 C1 2.3(4) . .
C4 C5 C6 C7 179.7(2) . .
C4 C5 C10 C9 179.9(2) . .
C4 C5 C10 C17 -1.4(4) . .
C4 C11 C12 C13 -178.0(2) . .
C4 C11 C16 C15 175.4(2) . .
C4 C11 C16 C17 -4.0(4) . .
C5 C4 C11 C12 -172.7(2) . .
C5 C4 C11 C16 4.8(3) . .
C5 C6 C7 N2 -179.7(2) . .
C5 C6 C7 C8 -0.8(4) . .
C5 C10 C17 C16 2.4(3) . .
C5 C10 C17 C18 -176.8(2) . .
C6 C1 C2 C3 -5.9(4) . .
C6 C1 C2 C29 169.7(2) . .
C6 C5 C10 C9 -0.4(3) . .
C6 C5 C10 C17 178.3(2) . .
C6 C7 C8 C9 2.1(4) . .
C6 C7 C8 C39 -178.2(2) . .
C7 N2 C21 N1 2.8(4) . .
C7 N2 C21 C23 179.7(2) . .
C7 C8 C9 C10 -2.7(4) . .
C7 C8 C39 S2 -41.2(3) . .
C7 C8 C39 C40 144.3(3) . .
C8 C9 C10 C5 1.8(4) . .
C8 C9 C10 C17 -176.8(2) . .
C8 C39 C40 C41 173.5(2) . .
C8 C39 C40 C43 -8.8(4) . .
C9 C8 C39 S2 138.5(2) . .
C9 C8 C39 C40 -36.1(4) . .
C9 C10 C17 C16 -179.0(2) . .
C9 C10 C17 C18 1.8(4) . .
C10 C5 C6 C1 -177.4(2) . .
C10 C5 C6 C7 0.0(4) . .
C10 C17 C18 C19 177.9(2) . .
C11 C4 C5 C6 178.0(2) . .
C11 C4 C5 C10 -2.3(4) . .
C11 C12 C13 C14 2.7(4) . .
C11 C12 C13 C49 -173.6(2) . .
C11 C16 C17 C10 0.3(4) . .
C11 C16 C17 C18 179.5(2) . .
C12 C11 C16 C15 -6.9(3) . .
C12 C11 C16 C17 173.7(2) . .
C12 C13 C14 N3 172.3(2) . .
C12 C13 C14 C15 -7.2(4) . .
C12 C13 C49 S3 124.9(2) . .
C12 C13 C49 C50 -51.8(4) . .
C13 C14 C15 C16 4.6(4) . .
C13 C14 C15 C20 -174.9(2) . .
C13 C49 C50 C51 175.3(3) . .
C13 C49 C50 C53 -6.5(5) . .
C14 N3 C22 N4 -2.4(4) . .
C14 N3 C22 C26 178.1(2) . .
C14 C13 C49 S3 -51.4(3) . .
C14 C13 C49 C50 132.0(3) . .
C14 C15 C16 C11 2.6(4) . .
C14 C15 C16 C17 -178.0(2) . .
C14 C15 C20 N4 -2.2(4) . .
C14 C15 C20 C19 177.5(2) . .
C15 C16 C17 C10 -179.0(2) . .
C15 C16 C17 C18 0.1(3) . .
C16 C11 C12 C13 4.4(4) . .
C16 C15 C20 N4 178.3(2) . .
C16 C15 C20 C19 -2.0(4) . .
C16 C17 C18 C19 -1.3(4) . .
C17 C18 C19 C20 0.7(4) . .
C17 C18 C19 C59 177.7(2) . .
C18 C19 C20 N4 -179.4(2) . .
C18 C19 C20 C15 0.9(4) . .
C18 C19 C59 S4 -53.1(3) . .
C18 C19 C59 C60 126.3(3) . .
C19 C59 C60 C61 -179.1(3) . .
C19 C59 C60 C63 -1.8(5) . .
C20 N4 C22 N3 5.6(4) . .
C20 N4 C22 C26 -174.9(2) . .
C20 C15 C16 C11 -177.9(2) . .
C20 C15 C16 C17 1.5(4) . .
C20 C19 C59 S4 123.7(2) . .
C20 C19 C59 C60 -56.8(4) . .
C21 N1 C1 C2 176.6(2) . .
C21 N1 C1 C6 -1.1(4) . .
C21 N2 C7 C6 -0.4(3) . .
C21 N2 C7 C8 -179.3(2) . .
C21 C23 C24 F3 -48.3(3) . .
C21 C23 C24 F4 69.9(3) . .
C21 C23 C24 C25 -168.4(3) . .
C22 N3 C14 C13 177.0(2) . .
C22 N3 C14 C15 -3.5(3) . .
C22 N4 C20 C15 -2.9(4) . .
C22 N4 C20 C19 177.4(2) . .
C22 C26 C27 F10 -65.1(3) . .
C22 C26 C27 F11 53.4(3) . .
C22 C26 C27 C28 174.0(3) . .
C23 C24 C25 F5 68.9(4) . .
C23 C24 C25 F6 -52.3(4) . .
C23 C24 C25 F7 -171.7(3) . .
C26 C27 C28 F12 58.9(4) . .
C26 C27 C28 F13 -62.9(4) . .
C26 C27 C28 F14 178.2(3) . .
C29 S1 C32 C31 2.3(3) . .
C29 C2 C3 C4 -171.6(2) . .
C29 C30 C31 C32 -0.3(4) . .
C29 C30 C33 C34 99.0(4) . .
C30 C31 C32 S1 -1.6(4) . .
C30 C33 C34 C35 -67.4(4) . .
C31 C30 C33 C34 -72.6(4) . .
C32 S1 C29 C2 179.2(2) . .
C32 S1 C29 C30 -2.4(2) . .
C33 C30 C31 C32 172.4(3) . .
C33 C34 C35 C36 -177.6(3) . .
C34 C35 C36 C37 -174.0(3) . .
C35 C36 C37 C38 -175.9(4) . .
C39 S2 C42 C41 -1.9(2) . .
C39 C8 C9 C10 177.6(2) . .
C39 C40 C41 C42 0.0(3) . .
C39 C40 C43 C44 114.4(3) . .
C40 C41 C42 S2 1.5(3) . .
C40 C43 C44 C45 179.8(2) . .
C41 C40 C43 C44 -68.2(3) . .
C42 S2 C39 C8 -173.5(2) . .
C42 S2 C39 C40 1.9(2) . .
C43 C40 C41 C42 -177.8(3) . .
C43 C44 C45 C46 -177.7(3) . .
C44 C45 C46 C47 176.7(3) . .
C45 C46 C47 C48 -68.3(4) . .
C49 S3 C52 C51 -2.1(3) . .
C49 C13 C14 N3 -11.3(4) . .
C49 C13 C14 C15 169.2(2) . .
C49 C50 C51 C52 0.0(4) . .
C49 C50 C53 C54 122.2(4) . .
C50 C51 C52 S3 1.6(4) . .
C50 C53 C54 C55 171.5(4) . .
C51 C50 C53 C54 -59.8(4) . .
C52 S3 C49 C13 -175.2(2) . .
C52 S3 C49 C50 2.1(2) . .
C53 C50 C51 C52 -178.2(3) . .
C53 C54 C55 C56 -172.3(4) . .
C54 C55 C56 C57 -64.2(6) . .
C55 C56 C57 C58 -167.3(5) . .
C59 S4 C62 C61 -0.6(2) . .
C59 C19 C20 N4 3.7(4) . .
C59 C19 C20 C15 -176.0(2) . .
C59 C60 C61 C62 -0.8(4) . .
C59 C60 C63 C64 -107.5(3) . .
C60 C61 C62 S4 0.9(3) . .
C60 C63 C64 C65 71.7(4) . .
C61 C60 C63 C64 69.5(4) . .
C62 S4 C59 C19 179.7(2) . .
C62 S4 C59 C60 0.2(2) . .
C63 C60 C61 C62 -178.3(3) . .
C63 C64 C65 C66 -177.6(3) . .
C64 C65 C66 C67 -179.1(3) . .
C65 C66 C67 C68 -175.6(3) . .
S101 C129 C130 C131 0.7(3) . .
S101 C129 C130 C133 -179.5(2) . .
S102 C139 C140 C141 0.9(3) . .
S102 C139 C140 C143 -177.3(2) . .
F101 C123 C124 F103 57.0(3) . .
F101 C123 C124 F104 174.8(2) . .
F101 C123 C124 C125 -65.2(3) . .
F102 C123 C124 F103 172.73(19) . .
F102 C123 C124 F104 -69.4(3) . .
F102 C123 C124 C125 50.6(3) . .
F103 C124 C125 F105 -68.2(3) . .
F103 C124 C125 F106 170.1(2) . .
F103 C124 C125 F107 51.3(3) . .
F104 C124 C125 F105 175.9(2) . .
F104 C124 C125 F106 54.2(3) . .
F104 C124 C125 F107 -64.5(3) . .
N101 C101 C102 C103 -179.1(2) . 2_666
N101 C101 C102 C129 -1.1(4) . .
N101 C101 C106 C105 179.8(2) . .
N101 C101 C106 C107 -0.9(3) . .
N101 C121 C123 F101 -38.0(3) . .
N101 C121 C123 F102 -157.5(2) . .
N101 C121 C123 C124 81.3(3) . .
N102 C107 C108 C109 179.1(2) . .
N102 C107 C108 C139 -6.0(4) . .
N102 C121 C123 F101 145.1(2) . .
N102 C121 C123 F102 25.6(3) . .
N102 C121 C123 C124 -95.5(3) . .
C101 N101 C121 N102 1.8(4) . .
C101 N101 C121 C123 -174.5(2) . .
C101 C102 C129 S101 -34.3(3) . .
C101 C102 C129 C130 151.0(3) . .
C101 C106 C107 N102 -0.1(3) . .
C101 C106 C107 C108 -179.7(2) . .
C102 C101 C106 C105 1.2(3) . .
C102 C101 C106 C107 -179.5(2) . .
C102 C103 C104 C105 -2.8(4) 2_666 2_666
C102 C103 C104 C110 179.2(2) 2_666 .
C102 C129 C130 C131 175.8(3) . .
C102 C129 C130 C133 -4.4(5) . .
C103 C102 C129 S101 143.6(2) 2_666 .
C103 C102 C129 C130 -31.1(4) 2_666 .
C103 C104 C110 C105 177.8(2) . .
C103 C104 C110 C109 -2.5(4) . .
C104 C105 C106 C101 0.0(3) 2_666 .
C104 C105 C106 C107 -179.3(2) 2_666 .
C104 C105 C110 C104 0.1(4) 2_666 .
C104 C105 C110 C109 -179.6(2) 2_666 .
C105 C104 C110 C105 -0.1(4) 2_666 .
C105 C104 C110 C109 179.6(2) 2_666 .
C105 C106 C107 N102 179.2(2) . .
C105 C106 C107 C108 -0.5(3) . .
C106 C101 C102 C103 -0.4(3) . 2_666
C106 C101 C102 C129 177.5(2) . .
C106 C105 C110 C104 179.9(2) . .
C106 C105 C110 C109 0.2(3) . .
C106 C107 C108 C109 -1.2(3) . .
C106 C107 C108 C139 173.7(2) . .
C107 N102 C121 N101 -2.7(4) . .
C107 N102 C121 C123 173.6(2) . .
C107 C108 C109 C110 2.4(4) . .
C107 C108 C139 S102 -133.9(2) . .
C107 C108 C139 C140 47.4(4) . .
C108 C109 C110 C104 178.3(2) . .
C108 C109 C110 C105 -2.0(4) . .
C108 C139 C140 C141 179.6(3) . .
C108 C139 C140 C143 1.5(5) . .
C109 C108 C139 S102 41.0(3) . .
C109 C108 C139 C140 -137.7(3) . .
C110 C105 C106 C101 -179.8(2) . .
C110 C105 C106 C107 0.9(3) . .
C121 N101 C101 C102 178.7(2) . .
C121 N101 C101 C106 0.1(3) . .
C121 N102 C107 C106 1.6(3) . .
C121 N102 C107 C108 -178.7(2) . .
C121 C123 C124 F103 -64.5(3) . .
C121 C123 C124 F104 53.4(3) . .
C121 C123 C124 C125 173.4(2) . .
C123 C124 C125 F105 54.9(3) . .
C123 C124 C125 F106 -66.8(3) . .
C123 C124 C125 F107 174.5(2) . .
C129 S101 C132 C131 -1.4(3) . .
C129 C130 C131 C132 -1.8(4) . .
C129 C130 C133 C134 116.2(3) . .
C130 C131 C132 S101 2.0(4) . .
C130 C133 C134 C135 179.9(3) . .
C131 C130 C133 C134 -64.0(4) . .
C132 S101 C129 C102 -175.2(2) . .
C132 S101 C129 C130 0.3(2) . .
C133 C130 C131 C132 178.4(3) . .
C133 C134 C135 C136 -168.6(3) . .
C134 C135 C136 C137 -177.4(3) . .
C135 C136 C137 C138 178.3(4) . .
C139 S102 C142 C141 1.4(3) . .
C139 C108 C109 C110 -172.7(2) . .
C139 C140 C141 C142 0.1(4) . .
C139 C140 C143 C144 141.7(3) . .
C140 C141 C142 S102 -1.2(4) . .
C140 C143 C144 C145 179.9(3) . .
C141 C140 C143 C144 -36.3(4) . .
C142 S102 C139 C108 179.7(2) . .
C142 S102 C139 C140 -1.3(2) . .
C143 C140 C141 C142 178.4(3) . .
C143 C144 C145 C146 178.2(3) . .
C144 C145 C146 C147 174.0(3) . .
C145 C146 C147 C148 179.2(4) . .
