(Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes and Ambipolar Organic Semiconductors.
Hahn, Lena; Hermannsdorfer, André; Günther, Benjamin; Wesp, Tobias; Bühler, Bastian; Zschieschang, Ute; Wadepohl, Hubert; Klauk, Hagen; Gade, Lutz H.; The Journal of organic chemistry 82 (2017) 12492–12502; doi:10.1021/acs.joc.7b02286

data_4033166
_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_moiety         'C44 H16 F14 N4 S4, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H32 F14 N4 O2 S4'
_chemical_formula_weight         1139.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_lh8
_audit_creation_date
;
'Mon Aug 18 14:46:00 2014'
;
_audit_creation_method
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Olex2 1.2
(compiled Jul 19 2017 14:55:49 for OlexSys, GUI svn.r5370)
;
_audit_update_record
'31.07.2017 16:57:06 CEST UTC+02:00  encif 1.74'
_cell_angle_alpha                90
_cell_angle_beta                 98.5684(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1364(3)
_cell_length_b                   5.19816(7)
_cell_length_c                   26.6969(5)
_cell_measurement_reflns_used    55453
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.7560
_cell_measurement_theta_min      4.6430
_cell_volume                     2214.33(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega   36.00  140.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000   60.0000 104

  2 omega  -42.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -30.0000 27

  3 omega  -43.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 116

  4 omega   55.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   76.0000  -10.9067 25

  5 omega    1.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   78.0000 -153.7736 45

  6 omega   -5.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   79.0000 -128.1886 25

  7 omega    2.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   80.0000   92.0089 25

  8 omega    3.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   78.0000   49.3759 25

  9 omega   62.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   77.0000 -159.8519 39

 10 omega    7.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000  -53.9465 30

 11 omega   11.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   77.0000 -159.8519 25

 12 omega   11.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  -43.6848 25

 13 omega   11.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000   37.5078 25

 14 omega   11.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   78.0000 -136.9497 37

 15 omega   14.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -138.7447 25

 16 omega   15.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   38.7537 25

 17 omega   22.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   73.0000  -50.4031 27

 18 omega   61.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   73.0000  -50.4031 58

 19 omega   18.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   36.7842 25

 20 omega   18.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  115.5288 25

 21 omega   19.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -146.0886 25

 22 omega  -16.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000   13.1223 101

 23 omega   28.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 27

 24 omega  -14.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 49

 25 omega   26.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 27

 26 omega   24.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 27

 27 omega   25.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 31

 28 omega   24.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 26

 29 omega   24.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 27

 30 omega   24.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 27

 31 omega   23.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -45.6815 25

 32 omega   24.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  146.0800 27

 33 omega  101.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -35.4044 27

 34 omega   29.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -35.4044 36

 35 omega   28.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   67.7219 27

 36 omega   33.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  111.9618 27

 37 omega   29.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   23.9951 25

 38 omega   93.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   23.9951 35

 39 omega   32.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  157.9344 32

 40 omega   34.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  -46.9606 32

 41 omega  104.00  129.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  -46.9606 25

 42 omega   44.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -98.5259 27

 43 omega   34.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   56.3768 26

 44 omega   35.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000 -111.7094 27

 45 omega   37.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000 -136.4296 27

 46 omega   39.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000  120.2259 64

 47 omega   39.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000   85.1781 44

 48 omega   -1.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -70.4619 79

 49 omega   44.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000  132.2793 70

 50 omega   43.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  126.8442 25

 51 omega   52.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   53.0000  -56.4788 27

 52 omega   49.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   52.0000   59.7412 27

 53 omega   52.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   64.0000 -132.5368 31

 54 omega   58.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   60.0000   99.6505 27

 55 omega   55.00  139.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   42.0000   64.9996 84

 56 omega   46.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000  177.6492 31

 57 omega   48.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   -4.0728 27

 58 omega    5.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  130.4700 100

 59 omega   58.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   55.0000  119.3824 25

 60 omega   59.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   41.0000  106.5887 52

 61 omega   48.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000 -177.3433 27

 62 omega   50.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  -73.6016 27

 63 omega  122.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   72.0000  -25.0044 25

 64 omega   53.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   72.0000  -25.0044 27

 65 omega   55.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   72.0000  146.8926 27

 66 omega   53.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000 -116.0568 74

 67 omega  121.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000 -171.1613 27

 68 omega   62.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000 -171.1613 27

 69 omega   65.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   60.0000    1.3276 87

 70 omega   59.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000  157.9019 27

 71 omega   59.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000   41.3028 26

 72 omega   56.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   77.0000  -62.2662 28

 73 omega   58.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000   97.0968 32

 74 omega   58.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000 -150.9033 33

 75 omega   67.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   68.0000 -173.0369 27

 76 omega   59.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   71.0000  173.2849 27

 77 omega   65.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   60.0000  142.6211 56

 78 omega   61.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   77.0000  -52.8264 26

 79 omega   63.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000   64.9640 27

 80 omega   68.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   64.0000  -75.3358 25

 81 omega   75.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   56.0000 -134.5470 39

 82 omega  110.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   77.0000   95.3120 52

 83 omega   64.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   77.0000   95.3120 42

 84 omega   80.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000   74.0000  -70.4975 25

 85 omega   82.00  132.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 50

 86 omega   84.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000    0.0000 88

 87 omega   85.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 89

 88 omega   39.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  -68.7598 99

 89 omega   82.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -90.0000 29

 90 omega   86.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 89

 91 omega   86.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 27

 92 omega   86.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 35

 93 omega   85.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 27

 94 omega   80.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 28

 95 omega   39.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   50.1003 58

 96 omega   78.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

 97 omega  145.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 27

 98 omega   82.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 27

 99 omega   78.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 27

100 omega   80.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 96

101 omega   79.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 27

102 omega  135.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

103 omega   79.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

104 omega   78.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

105 omega  108.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 69

106 omega   79.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 27

107 omega   78.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 27

108 omega   70.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   -6.3603 36

109 omega   39.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   -6.3603 27

110 omega   87.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 25

111 omega  128.00  157.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 29

112 omega   78.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 27

113 omega   80.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

114 omega   83.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 67

115 omega  144.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 28

116 omega   85.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 27

117 omega   86.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 89

118 omega   84.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 92

119 omega  130.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000   86.0973 47

120 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000   86.0973 27

121 omega   91.00  140.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   27.0459 49

122 omega   83.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   60.0000 37

123 omega   37.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   27.0459 42

124 omega   66.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -78.0000 -163.7009 28

125 omega   40.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -78.0000 -163.7009 25

126 omega   37.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -148.0906 69

127 omega   37.00  136.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  100.8541 99

128 omega   76.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  143.2081 27

129 omega   73.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 28

130 omega  -26.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000    0.0000 98

131 omega  -72.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 98

132 omega  -26.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 98

133 omega  -72.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -90.0000 98

134 omega  -11.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000   60.0000   86.8236 89

135 omega   -9.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   79.0000  -25.1495 56

136 omega    7.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000  -53.9465 42

137 omega   11.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000   37.5078 36

138 omega   14.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -138.7447 32

139 omega   15.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   38.7537 34

140 omega   15.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  114.0847 34

141 omega   18.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   36.7842 28

142 omega   19.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -146.0886 30

143 omega   23.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -45.6815 26

144 omega  -18.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -120.0000 98

145 omega  -16.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   30.0000 100

146 omega   24.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 100

147 omega   24.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 100

148 omega   29.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -35.4044 99

149 omega   28.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   67.7219 100

150 omega   28.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   23.9951 100

151 omega   33.00  132.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -98.5259 99

152 omega   34.00  131.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   56.3768 97

153 omega   37.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000 -136.4296 99

154 omega   45.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   56.0000  163.3340 90

155 omega   39.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000   85.1781 96

156 omega   41.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000  132.2793 99

157 omega   49.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   52.0000   41.0813 91

158 omega   42.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  126.8442 98

159 omega   49.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   53.0000  -56.4788 91

160 omega   -1.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -70.4619 103

161 omega   51.00  141.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   64.0000 -132.5368 90

162 omega   46.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000  177.6492 97

163 omega   46.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   -4.0728 97

164 omega   50.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   42.0000   64.9996 96

165 omega    7.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  156.7276 103

166 omega   53.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   41.0000  106.5887 97

167 omega   57.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   55.0000  119.3824 90

168 omega   50.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  -73.6016 98

169 omega   51.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   72.0000  -25.0044 96

170 omega   57.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   52.0000 -108.4692 91

171 omega   48.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000 -177.3433 100

172 omega   55.00  151.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   72.0000  146.8926 96

173 omega   53.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000 -116.0568 99

174 omega   59.00  155.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000   41.3028 96

175 omega   58.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000 -150.9033 98

176 omega   59.00  155.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   71.0000  173.2849 96

177 omega   62.00  154.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   68.0000 -173.0369 92

178 omega   65.00  154.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   60.0000  142.6211 89

179 omega   56.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   77.0000  -62.2662 100

180 omega   58.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000   97.0968 98

181 omega   59.00  155.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000  157.9019 96

182 omega   63.00  159.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000   64.9640 96

183 omega   67.00  157.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   64.0000  -75.3358 90

184 omega   64.00  164.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   77.0000   95.3120 100

185 omega   78.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000   74.0000  -70.4975 98

186 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 100

187 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 100

188 omega   38.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 100

189 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 100

190 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 100

191 omega   86.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -30.0000 92

192 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -90.0000 96

193 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 100

194 omega   37.00  140.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   15.9079 103

195 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 100

196 omega   37.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  143.2081 102

197 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000    0.0000 143

198 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -180.0000 96

199 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000    0.0000 143

200 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  240.0000 143

201 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 90

202 omega   41.00  131.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000   60.0000 90

203 omega   37.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  100.8541 102

204 omega   35.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 59

205 omega   35.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 59

206 omega   80.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000   86.0973 97

207 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 96

208 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   60.0000 96

209 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 96

210 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 96

211 omega   86.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -180.0000 92

212 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 90

213 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 90

214 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 100

215 omega   38.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 100

216 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 100

217 omega   86.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000    0.0000 92

218 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000    0.0000 143

219 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  120.0000 143

220 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 90

221 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000    0.0000 143

222 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  120.0000 143

223 omega   35.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  240.0000 143

224 omega   37.00  140.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   50.1003 103

225 omega   37.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -148.0906 102

226 phi      0.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
 -40.0000    0.0000    0.0000     -     120

227 omega  -73.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  240.0000 146

228 phi      0.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000  -20.0000     -     120

229 omega  -73.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  120.0000 146

230 phi      0.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000   20.0000     -     120

231 omega  -73.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000    0.0000 146

232 omega    8.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   77.0000 -159.8519 100

233 omega   24.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 100

234 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -20.0000     -     120

235 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -20.0000     -     120

236 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   40.0000     -     120

237 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   60.0000     -     120

238 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -60.0000     -     120

239 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -40.0000     -     120

240 omega  -19.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000  120.0000 146

241 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   54.0000    0.0000     -     120

242 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -40.0000     -     120

243 omega  -19.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000  240.0000 146

244 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   60.0000     -     120

245 omega   24.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 100

246 phi      0.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   20.0000     -     120

247 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   40.0000     -     120

248 omega   24.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 100

249 omega  -19.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000    0.0000 146

250 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   54.0000    0.0000     -     120

251 omega  -19.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000  120.0000 146

252 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   20.0000     -     120

253 omega  -19.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000    0.0000 146

254 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   60.0000     -     120

255 phi    120.00  240.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -60.0000     -     120

256 omega  -19.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000  240.0000 146

257 omega   10.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -150.0000 117

258 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   54.0000    0.0000     -     120

259 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -20.0000     -     120

260 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   20.0000     -     120

261 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -40.0000     -     120

262 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000   40.0000     -     120

263 phi    240.00  360.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
  54.0000   54.0000  -60.0000     -     120

264 omega   10.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -180.0000 117

265 omega   34.00  131.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  -46.9606 97

266 omega   39.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000  120.2259 96

267 omega   49.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   52.0000   59.7412 91

268 omega   36.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000    0.0000 142

269 omega   36.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -30.0000 59

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.0940992000
_diffrn_orient_matrix_UB_12      -0.0107544000
_diffrn_orient_matrix_UB_13      0.0211286000
_diffrn_orient_matrix_UB_21      -0.0085017000
_diffrn_orient_matrix_UB_22      -0.2872533000
_diffrn_orient_matrix_UB_23      0.0123187000
_diffrn_orient_matrix_UB_31      0.0197904000
_diffrn_orient_matrix_UB_32      -0.0710742000
_diffrn_orient_matrix_UB_33      -0.0530399000
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            168031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.956
_diffrn_reflns_theta_min         4.016
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.967
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0403
_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/[\s^2^(Fo^2^)+(0.0338P)^2^+2.6768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4146
_reflns_number_total             4258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02286_si_002.cif
_cod_data_source_block           ga_lh8
_cod_depositor_comments
'Adding full bibliography for 4033164--4033168.cif.'
_cod_original_cell_volume        2214.33(6)
_cod_database_code               4033166
_audit_block_refno               2138
_audit_block_usercomment         'LH512 needle red'
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.756
_shelxl_version_number           2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32-C33 \\sim C35-C34 \\sim C27-C28 \\sim C30-C29
 with sigma of 0.005
 C35-S34 \\sim C32-S33 \\sim C27-S28 \\sim C30-S29
 with sigma of 0.005
 S34-C33 \\sim C34-S33 \\sim S28-C29 \\sim C28-S29
 with sigma of 0.005
3. Restrained planarity
 C31, C32, C33, S33, C34, S34, C35
 with sigma of 0.1
 C26, C27, C28, S28, C29, S29, C30
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(S28)
Uanis(C29) = Uanis(S29)
Uanis(C33) = Uanis(S33)
Uanis(C34) = Uanis(S34)
5. Others
 Sof(H27A)=Sof(H30A)=Sof(S29)=Sof(C28)=Sof(H28)=1-FVAR(1)
 Sof(H27)=Sof(H30)=Sof(S28)=Sof(C29)=Sof(H29)=FVAR(1)
 Sof(H32A)=Sof(H35A)=Sof(S34)=Sof(C33)=Sof(H33)=1-FVAR(2)
 Sof(H32)=Sof(H35)=Sof(S33)=Sof(C34)=Sof(H34)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C27(H27), C27(H27A), C30(H30), C30(H30A), C32(H32), C32(H32A),
  C35(H35), C35(H35A), C29(H29), C28(H28), C34(H34), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_res_checksum              2225
_cell_oxdiff_length_a            16.1364(3)
_cell_oxdiff_length_b            5.20265(10)
_cell_oxdiff_length_c            26.6695(3)
_cell_oxdiff_angle_alpha         90.0062(15)
_cell_oxdiff_angle_beta          98.5040(16)
_cell_oxdiff_angle_gamma         90.0458(17)
_cell_oxdiff_volume              2214.33(7)
_cell_oxdiff_measurement_reflns_used 55453
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1