Coronene-Containing N-Heteroarenes: 13 Rings in a Row.
Endres, Alexander H.; Schaffroth, Manuel; Paulus, Fabian; Reiss, Hilmar; Wadepohl, Hubert; Rominger, Frank; Krämer, Roland; Bunz, Uwe H. F.; Journal of the American Chemical Society 138 (2016) 1792–1795; doi:10.1021/jacs.5b12642

data_4130010
_publ_section_title
;
 Coronene-Containing N-Heteroarenes: 13 Rings in a Row.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1792
_journal_page_last               1795
_journal_paper_doi               10.1021/jacs.5b12642
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C128 H138 N10 O4 Si4, 6(C H Cl3)'
_chemical_formula_sum            'C134 H144 Cl18 N10 O4 Si4'
_chemical_formula_weight         2709.04
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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'Tue Jan 20 15:49:11 2015'
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Olex2 1.2
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'01.12.2015 17:53:16 CET UTC+01:00  encif 1.36'
_cell_angle_alpha                87.3478(17)
_cell_angle_beta                 88.199(2)
_cell_angle_gamma                86.441(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9819(3)
_cell_length_b                   14.4594(3)
_cell_length_c                   21.1642(5)
_cell_measurement_reflns_used    35931
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.6540
_cell_measurement_theta_min      7.2830
_cell_volume                     3349.25(14)
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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'encif (Wadepohl, 2009-15); 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 0.980
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_diffrn_measurement_details
;
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omega____ theta____ kappa____ phi______ frames
    -        0.0000  -24.0000  161.0000 96

  2 omega  -31.00   22.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   62.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   24.0000  -33.0000 61

  4 omega   11.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -24.0000  161.0000 25

  5 omega   41.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  101.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega  -26.00   17.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 43

  9 omega   29.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   24.0000  -33.0000 44

 10 omega  -16.00   14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   80.0000    7.6096 30

 11 omega   12.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   80.0000   71.7498 27

 12 omega    3.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   79.0000 -102.6360 25

 13 omega    3.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   79.0000  100.8023 25

 14 omega    7.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   79.0000  165.1962 25

 15 omega   10.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  -87.8299 25

 16 omega   10.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   14.4485 25

 17 omega   10.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   47.8832 25

 18 omega   11.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  -43.3152 31

 19 omega   10.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  141.2088 25

 20 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  -84.2038 25

 21 omega   14.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -152.6168 25

 22 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  125.3328 25

 23 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  167.4760 25

 24 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   79.7051 25

 25 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  122.4212 25

 26 omega   20.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   97.6226 27

 27 omega   20.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   -7.1947 27

 28 omega   21.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   28.8223 27

 29 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  160.0385 25

 30 omega   25.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 27

 31 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -112.2525 25

 32 omega   25.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 27

 33 omega   24.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  139.4657 26

 34 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -139.7447 25

 35 omega   28.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 27

 36 omega  -17.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  -28.4803 102

 37 omega   25.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 25

 38 omega   39.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 27

 39 omega   25.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 25

 40 omega   25.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 25

 41 omega   31.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  158.2687 25

 42 omega   30.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   20.9118 27

 43 omega   29.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -173.6719 27

 44 omega   29.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -131.3872 27

 45 omega   31.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000  -34.7809 27

 46 omega   30.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -91.0837 30

 47 omega   29.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   -7.6126 30

 48 omega   29.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -54.0927 29

 49 omega   31.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  113.7230 41

 50 omega   30.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   57.4936 26

 51 omega   32.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   71.0000  -61.7571 25

 52 omega   36.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  -70.2890 27

 53 omega   38.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   69.0000 -126.3596 58

 54 omega   33.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  169.7111 25

 55 omega   -8.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -79.0000 -136.3771 88

 56 omega   40.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000   62.4067 32

 57 omega   36.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000  -14.0740 27

 58 omega   38.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000  -26.2071 27

 59 omega  109.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000  -26.2071 26

 60 omega   39.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   74.0000  135.9246 25

 61 omega   49.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   64.0000   12.9058 37

 62 omega   50.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   60.0000  122.3042 55

 63 omega   46.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   71.0000  -14.9729 76

 64 omega   68.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -13.4146 34

 65 omega   46.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   69.0000   31.3768 57

 66 omega   45.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000    8.7817 26

 67 omega   51.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   65.0000   67.7156 28

 68 omega   52.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   63.0000  173.8190 26

 69 omega   11.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -78.0000  152.1626 25

 70 omega   49.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   69.0000  110.8164 27

 71 omega   47.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000  132.8352 35

 72 omega   53.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   63.0000 -106.0803 89

 73 omega   54.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   60.0000 -111.7848 31

 74 omega   53.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -78.0000  152.1626 27

 75 omega   47.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000 -172.7436 53

 76 omega   49.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000 -168.8031 75

 77 omega   52.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  -55.2766 26

 78 omega   50.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  -93.2526 31

 79 omega   50.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000   16.1258 31

 80 omega   58.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   67.0000 -145.1005 27

 81 omega   50.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000   67.3553 47

 82 omega   58.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000   19.4993 26

 83 omega   49.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -77.0000  -76.0138 27

 84 omega   12.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  123.0052 70

 85 omega   51.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  -44.0687 26

 86 omega   60.00  118.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   65.0000   82.3599 58

 87 omega   61.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   55.0000  152.4055 26

 88 omega   59.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   64.0000   45.2226 33

 89 omega   59.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   66.0000  -72.1113 26

 90 omega   61.00  151.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   52.0000  -66.8608 90

 91 omega   65.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   53.0000 -142.2200 62

 92 omega   57.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   76.0000   71.5762 28

 93 omega   56.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   77.0000  -17.6067 26

 94 omega   54.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000  -79.0000   55.7668 27

 95 omega   58.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   73.0000  172.0530 26

 96 omega   64.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   62.0000  161.2798 26

 97 omega   58.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   73.0000  -68.5973 29

 98 omega   61.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   70.0000   22.2035 26

 99 omega   68.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   61.0000  -30.7035 30

100 omega   69.00  157.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   69.0000   -4.4836 88

101 omega   64.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   37.0000 -174.2194 63

102 omega   77.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   57.0000  118.9216 29

103 omega   70.00  102.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   68.0000 -135.5506 32

104 omega   71.00  160.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   68.0000 -163.7436 89

105 omega   67.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   72.0000 -119.2932 59

106 omega   69.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   76.0000  156.1126 26

107 omega   79.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   62.0000  -25.0220 27

108 omega   69.00  145.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   76.0000   58.1942 76

109 omega   72.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   72.0000   93.1978 31

110 omega   75.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   72.0000  167.9601 33

111 omega   88.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 86

112 omega   86.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 89

113 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 27

114 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 27

115 omega   37.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   98.4497 102

116 omega   85.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 90

117 omega   86.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 88

118 omega   80.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000 -121.5196 96

119 omega   86.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 88

120 omega   80.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   76.0000   91.7227 25

121 omega   43.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -78.2116 60

122 omega   79.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 25

123 omega   78.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

124 omega   74.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -160.3046 27

125 omega   38.00   73.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 35

126 omega  153.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 25

127 omega   78.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

128 omega   85.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 27

129 omega   86.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 87

130 omega   92.00  140.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -45.8943 48

131 omega  142.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 32

132 omega   86.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 88

133 omega   86.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 25

134 omega   59.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -16.6038 63

135 omega   46.00   73.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -45.8943 27

136 omega   85.00  163.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   60.0000 78

137 omega   79.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 25

138 omega   70.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  167.5484 34

139 omega   38.00  140.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -116.1380 102

140 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 27

141 omega  142.00  169.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 27

142 omega   39.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  167.5484 25

143 omega   79.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 27

144 omega  153.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 25

145 omega   66.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -78.0000   63.3336 27

146 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 27

147 omega  142.00  169.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

148 omega   86.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 88

149 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

150 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

151 omega   78.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

152 omega   82.00  156.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -60.0000 74

153 omega   87.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -82.6837 27

154 omega   86.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 89

155 omega  -26.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  120.0000 98

156 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 90

157 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 90

158 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 90

159 omega   -3.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   76.0000   29.1062 99

160 omega   -3.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   76.0000  -91.2826 99

161 omega   -4.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   77.0000  176.6952 100

162 omega   11.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  -43.3152 36

163 omega   10.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  -87.8299 36

164 omega   15.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  125.3328 32

165 omega   15.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  -84.2038 34

166 omega   15.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  -16.7474 34

167 omega   14.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -152.6168 32

168 omega   18.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  160.0385 28

169 omega  -18.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 98

170 omega  -15.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 90

171 omega   30.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000  -34.7809 97

172 omega   29.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   57.4936 99

173 omega   29.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -91.0837 99

174 omega   30.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  113.7230 98

175 omega   -9.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -79.0000 -136.3771 102

176 omega   32.00  132.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  169.7111 100

177 omega   36.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  -70.2890 95

178 omega   38.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000  -26.2071 97

179 omega   45.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   55.0000  121.7182 90

180 omega   38.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   74.0000  135.9246 98

181 omega   -1.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -13.4146 103

182 omega   47.00  137.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   64.0000   12.9058 90

183 omega   43.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   71.0000  -14.9729 96

184 omega   45.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   69.0000   31.3768 93

185 omega   49.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   58.0000   91.3616 50

186 omega   53.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   60.0000 -111.7848 89

187 omega   45.00  144.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000    8.7817 99

188 omega   52.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   63.0000  173.8190 90

189 omega   46.00  143.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000 -172.7436 97

190 omega   47.00  143.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000  132.8352 96

191 omega   52.00  144.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   50.0000    8.0499 92

192 omega   49.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   69.0000  110.8164 93

193 omega    4.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -78.0000  152.1626 101

194 omega   52.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   63.0000 -106.0803 90

195 omega    7.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000   19.4993 103

196 omega   50.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  -93.2526 97

197 omega    8.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -77.0000  -76.0138 100

198 omega   50.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  -44.0687 97

199 omega   52.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  -55.2766 95

200 omega    7.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  123.0052 103

201 omega   50.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000   67.3553 97

202 omega   49.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000 -168.8031 99

203 omega   54.00  146.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   67.0000 -145.1005 92

204 omega   57.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   52.0000   58.5945 91

205 omega   50.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000   16.1258 98

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.1383501000
_diffrn_orient_matrix_UB_12      -0.0009344000
_diffrn_orient_matrix_UB_13      0.0102290000
_diffrn_orient_matrix_UB_21      -0.0147022000
_diffrn_orient_matrix_UB_22      0.1011055000
_diffrn_orient_matrix_UB_23      0.0203468000
_diffrn_orient_matrix_UB_31      -0.0203548000
_diffrn_orient_matrix_UB_32      -0.0345660000
_diffrn_orient_matrix_UB_33      0.0692504000
_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  0.068
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            146427
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.026
_diffrn_reflns_theta_max         67.026
_diffrn_reflns_theta_min         3.634
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.039
_refine_diff_density_max         2.871
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         17880
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0735
_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/[\s^2^(Fo^2^)+(0.1199P)^2^+5.4939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13093
_reflns_number_total             17880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12642_si_002.cif
_cod_data_source_block           kr_ae3_5
_cod_original_cell_volume        3349.27(14)
_cod_database_code               4130010
_audit_block_refno               2325
_audit_block_usercomment         'RK_AE413a, orange plate'
_chemical_oxdiff_formula         'C134 H144 Cl18 N10 O4 Si4'
_chemical_oxdiff_usercomment     'RK_AE413a, orange plate'
_shelx_estimated_absorpt_t_max   0.681
_shelx_estimated_absorpt_t_min   0.681
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.737(3) 0.263(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Same fragment restrains
{Cl1, Cl2, Cl3, C301} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl4, Cl5, Cl6, C302}
{Cl1, Cl2, Cl3, C301} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl7, Cl8, Cl9, C303}
4.a Ternary CH refined with riding coordinates:
 C52(H52), C53(H53), C90(H90), C91(H91), C92(H92), C99(H99), C100(H100),
 C101(H101), C301(H301), C302(H302), C303(H303)
4.b Aromatic/amide H refined with riding coordinates:
 N66(H66), N67(H67), C2(H2), C15(H15), C36(H36), C37(H37), C38(H38),
 C138(H138), C139(H139), C142(H142), C143(H143), C144(H144), C145(H145)
4.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R)
;
_shelx_res_checksum              92421
_shelx_hkl_checksum              11262
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            10.9819(3)
_cell_oxdiff_length_b            14.4594(3)
_cell_oxdiff_length_c            21.1642(5)
_cell_oxdiff_angle_alpha         87.3478(17)
_cell_oxdiff_angle_beta          88.199(2)
_cell_oxdiff_angle_gamma         86.441(2)
_cell_oxdiff_volume              3349.27(14)
_cell_oxdiff_measurement_reflns_used 35931
_cell_oxdiff_twin_number         2