Tetralithiated tetraazaperopyrene as a key intermediate for the synthesis of functionalized derivatives.
Hahn, Lena; Wadepohl, Hubert; Gade, Lutz H.; Organic letters 17 (2015) 2266–2269; doi:10.1021/acs.orglett.5b00942

data_1555018
_publ_section_title
;
 Tetralithiated tetraazaperopyrene as a key intermediate for the synthesis
 of functionalized derivatives.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2266
_journal_page_last               2269
_journal_paper_doi               10.1021/acs.orglett.5b00942
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C76 H112 F14 N4 Sn4'
_chemical_formula_sum            'C76 H112 F14 N4 Sn4'
_chemical_formula_weight         1822.45
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_lh1
_audit_creation_date
;
'Tue Oct 16 15:54:53 2012'
;
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
'31.03.2015 11:02:16 CEST UTC+02:00  encif 1.29'
_cell_angle_alpha                82.945(2)
_cell_angle_beta                 76.059(3)
_cell_angle_gamma                70.925(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7975(5)
_cell_length_b                   11.1210(4)
_cell_length_c                   17.9860(5)
_cell_measurement_reflns_used    24483
_cell_measurement_temperature    115(1)
_cell_measurement_theta_max      67.3588
_cell_measurement_theta_min      4.2077
_cell_volume                     1978.74(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      115(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
  1 omega  -25.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 27

  2 omega  -54.00  -29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 25

  3 omega  -54.00  -27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 27

  4 omega  -23.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -60.0000 82

  5 omega  -16.00   30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 46

  6 omega   29.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 37

  7 omega  -71.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000   90.0000 60

  8 omega  -23.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 47

  9 omega   -7.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000   90.0000 32

 10 omega   -8.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   78.0000  -46.0367 28

 11 omega    6.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000   64.2884 25

 12 omega  -49.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 37

 13 omega  -43.00  -16.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 27

 14 omega  -39.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 27

 15 omega  -49.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 37

 16 omega  -50.00  -15.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -180.0000 35

 17 omega  -37.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  120.0000 25

 18 omega  -45.00  -20.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -72.0000  -60.7831 25

 19 omega -106.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 27

 20 omega   14.00   39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -179.1117 25

 21 omega   20.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  148.7242 29

 22 omega   19.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   98.6178 25

 23 omega   18.00   43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  114.1163 25

 24 omega   20.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   47.1426 27

 25 omega   19.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -59.2731 25

 26 omega   25.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000 -159.0984 34

 27 omega   18.00   43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -86.6854 25

 28 omega   24.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    5.7281 26

 29 omega   99.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    5.7281 25

 30 omega   26.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000 -102.3317 25

 31 omega   24.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -44.3991 26

 32 omega   28.00   53.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   72.0000  158.4109 25

 33 omega   26.00   53.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000  -29.4650 27

 34 omega  -15.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296  -80.0000  118.1630 101

 35 omega  102.00  127.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000   97.2356 25

 36 omega   30.00   57.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000  108.6591 27

 37 omega   -8.00   19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000  -78.0000 -141.7201 27

 38 omega   31.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000   97.2356 27

 39 omega   51.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000  -78.0000 -141.7201 25

 40 omega   29.00   56.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   25.1147 27

 41 omega   30.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  122.5888 25

 42 omega   35.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   66.0000  -90.2857 30

 43 omega   30.00   57.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -147.5797 27

 44 omega   28.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  165.0367 27

 45 omega   99.00  127.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -90.6219 28

 46 omega   38.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -90.6219 27

 47 omega   35.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000   91.2559 27

 48 omega   38.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  165.8785 27

 49 omega   34.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   -0.9273 32

 50 omega  107.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   56.7012 25

 51 omega   34.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   56.7012 27

 52 omega   37.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000  -33.6299 27

 53 omega   39.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000   92.1561 34

 54 omega   40.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000 -104.4118 25

 55 omega   43.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   68.0000  176.8647 31

 56 omega   -3.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -78.0000 -113.1857 100

 57 omega   43.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000   99.7051 27

 58 omega   41.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   21.0530 39

 59 omega   38.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000 -141.8562 27

 60 omega   99.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000 -141.8562 27

 61 omega   41.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   27.4597 35

 62 omega   51.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   59.0000  -96.1167 58

 63 omega   47.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   67.0000  -32.1773 27

 64 omega  115.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  -70.8807 25

 65 omega   81.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   27.4597 25

 66 omega   48.00  137.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   62.0000  123.3536 89

 67 omega   42.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  -70.8807 29

 68 omega   77.00  136.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   34.1642 59

 69 omega   50.00  141.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   71.0000  175.3181 91

 70 omega   44.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   34.1642 32

 71 omega   50.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000  136.3721 34

 72 omega   54.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   39.0000  115.8575 68

 73 omega   24.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  -23.1017 85

 74 omega   61.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   59.0000  -36.2186 83

 75 omega   53.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   40.0000 -107.7097 27

 76 omega   70.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000   42.8735 27

 77 omega   56.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000   28.3299 60

 78 omega   61.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   63.0000  165.2062 51

 79 omega   56.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   71.0000  -78.3014 29

 80 omega   57.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   75.0000   87.9266 26

 81 omega   59.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000    0.1725 31

 82 omega   66.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   58.0000 -139.9613 26

 83 omega   63.00  156.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000  -29.6425 93

 84 omega   68.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   63.0000 -118.0363 57

 85 omega   81.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   55.0000  -76.5139 26

 86 omega   69.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   58.0000 -149.6133 26

 87 omega   65.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   75.0000  -51.2090 26

 88 omega   67.00  161.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   72.0000  107.9635 94

 89 omega   81.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   61.0000 -151.4792 31

 90 omega   53.00  133.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000  -80.0000   85.5963 80

 91 omega   86.00  117.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000   30.0000 31

 92 omega   86.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  -90.0000 25

 93 omega   87.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000 -150.0000 25

 94 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  150.0000 88

 95 omega   89.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -30.0000 86

 96 omega   83.00  110.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -180.0000 27

 97 omega   86.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  120.0000 26

 98 omega   88.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000    0.0000 88

 99 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -90.0000 88

100 omega   92.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -77.0000   60.0000 27

101 omega   47.00   74.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -77.0000   60.0000 27

102 omega   81.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -120.0000 97

103 omega   88.00  117.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -120.0000 29

104 omega   54.00  142.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  -70.8649 88

105 omega  146.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -60.0000 27

106 omega   83.00  110.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -60.0000 27

107 omega  153.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -180.0000 25

108 omega   89.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -180.0000 25

109 omega   81.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   90.0000 96

110 omega   89.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  120.0000 27

111 omega   40.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  151.5509 81

112 omega   83.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   60.0000 95

113 omega  136.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 40

114 omega   82.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 25

115 omega   82.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -90.0000 25

116 omega   82.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  150.0000 27

117 omega   82.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -150.0000 94

118 omega   40.00  142.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000 -134.3375 102

119 omega   81.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000    0.0000 27

120 omega  144.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  120.0000 29

121 omega   82.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  120.0000 25

122 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -60.0000 88

123 omega  148.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -30.0000 27

124 omega   82.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -30.0000 27

125 omega   85.00  141.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000   60.0000 56

126 omega   87.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  150.0000 26

127 omega   85.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000 -180.0000 92

128 omega   75.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000   20.0316 28

129 omega   42.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000   20.0316 27

130 omega   70.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -77.0000  -30.0000 28

131 omega   71.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -77.0000 -180.0000 27

132 omega  120.00  157.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  150.0000 37

133 omega  -21.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  120.0000 90

134 omega  -73.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 117

135 omega  -44.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -120.0000 117

136 omega  -69.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 90

137 omega  -69.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 90

138 omega  -70.00   30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   60.0000 100

139 omega  -13.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   72.0000   54.8395 96

140 omega  -16.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   77.0000 -161.0097 100

141 omega -100.00    0.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0000  -77.0000   36.9196 100

142 omega -113.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 101

143 omega   14.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -179.1117 32

144 omega   19.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   98.6178 28

145 omega   24.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   70.0000 -123.6822 95

146 omega   18.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  114.1163 28

147 omega   19.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -67.7920 30

148 omega   18.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -86.6854 28

149 omega   19.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -59.2731 28

150 omega   24.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    5.7281 100

151 omega   25.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000 -102.3317 99

152 omega   27.00  123.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   72.0000  158.4109 96

153 omega   24.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -44.3991 100

154 omega   25.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000  -29.4650 99

155 omega  -18.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296    0.0000    0.0000 146

156 omega   28.00  125.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296   73.0000   77.6304 97

157 omega  -13.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296  -57.0000  -30.0000 90

158 omega   29.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  122.5888 99

159 omega   28.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  165.0367 100

160 omega   32.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -90.6219 100

161 omega   34.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   -0.9273 97

162 omega   40.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   21.0530 95

163 omega   37.00  136.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000 -141.8562 99

164 omega   38.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000   92.1561 97

165 omega   38.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000   99.7051 97

166 omega   42.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   68.0000  176.8647 92

167 omega   -4.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -78.0000 -113.1857 101

168 omega   39.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000 -104.4118 96

169 omega   42.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  -70.8807 98

170 omega   46.00  138.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   67.0000  -32.1773 92

171 omega   48.00  138.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   62.0000  123.3536 90

172 omega   49.00  138.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   60.0000   30.5399 89

173 omega   47.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   71.0000  175.3181 96

174 omega   44.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   34.1642 100

175 omega   47.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   34.0000 -109.8808 100

176 omega   49.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000  136.3721 99

177 omega   53.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   40.0000 -107.7097 97

178 omega   53.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   39.0000  115.8575 97

179 omega   58.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   59.0000  -36.2186 88

180 omega    8.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -78.0000   99.6136 101

181 omega    7.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  -23.1017 103

182 omega   55.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   71.0000  -78.3014 96

183 omega   50.00  155.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   27.0000  -53.2995 105

184 omega   61.00  152.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   52.0000  116.3071 91

185 omega   54.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000   28.3299 97

186 omega   58.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   43.0000    5.9299 96

187 omega   60.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   63.0000  165.2062 90

188 omega   11.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000   42.8735 103

189 omega   40.00  143.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000 -134.3375 103

190 omega   85.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000 -180.0000 93

191 phi    120.00  240.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
  40.0000  110.8592    0.0000     -     120

192 omega   38.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -25.0000   90.0000 55

193 omega   38.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -25.0000    0.0000 55

194 omega   81.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -120.0000 97

195 omega   41.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -50.0000 -180.0000 63

196 omega   81.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 41

197 omega   85.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  -30.0000 93

198 omega   81.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -150.0000 97

199 omega   38.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -38.0000 -120.0000 55

;
_diffrn_measurement_device       '\k-geometry 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      0.0330143000
_diffrn_orient_matrix_UB_12      -0.0276002000
_diffrn_orient_matrix_UB_13      -0.0856288000
_diffrn_orient_matrix_UB_21      0.0692256000
_diffrn_orient_matrix_UB_22      -0.1414551000
_diffrn_orient_matrix_UB_23      0.0190546000
_diffrn_orient_matrix_UB_31      -0.1341756000
_diffrn_orient_matrix_UB_32      -0.0276173000
_diffrn_orient_matrix_UB_33      0.0105472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76795
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.473
_diffrn_reflns_theta_min         4.211
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       irregular
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.084
_refine_diff_density_max         2.596
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+5.8210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5896
_reflns_number_total             6988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00942_si_002.cif
_cod_data_source_block           ga_lh1
_cod_original_cell_volume        1978.76(13)
_cod_database_code               1555018
_audit_block_refno               1574
_audit_block_usercomment         'LH110, irregular, orange'
_chemical_oxdiff_formula         C76H112F14N4Sn4
_chemical_oxdiff_usercomment     'LH110, irregular, orange'
_shelx_estimated_absorpt_t_max   0.418
_shelx_estimated_absorpt_t_min   0.418
_reflns_odcompleteness_completeness 98.35
_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:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C)
;
_shelx_res_checksum              17387
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            10.7975(5)
_cell_oxdiff_length_b            11.1210(4)
_cell_oxdiff_length_c            17.9860(5)
_cell_oxdiff_angle_alpha         82.945(2)
_cell_oxdiff_angle_beta          76.059(3)
_cell_oxdiff_angle_gamma         70.925(3)
_cell_oxdiff_volume              1978.75(13)
_cell_oxdiff_measurement_reflns_used 24483