Cobalt Alkyl Complexes of a New Family of Chiral 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric Hydrosilylation
Désirée C. Sauer; Hubert Wadepohl; Lutz H. Gade; Inorganic Chemistry 51 (2012) 12948–12958; doi:10.1021/ic3020749

data_4331197
_publ_section_title
;
 Cobalt Alkyl Complexes of a New Family of Chiral
 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric
 Hydrosilylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12948
_journal_page_last               12958
_journal_paper_doi               10.1021/ic3020749
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H39 Cl2 N5 O2'
_chemical_formula_weight         608.59
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ds45a
_audit_creation_date
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'Mon Nov 07 18:05:48 2011'
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CrysAlisPro, Oxford Diffraction Ltd.,
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_audit_update_record             'Tue Nov  8 13:59:31 CET 2011'
_cell_angle_alpha                89.4843(17)
_cell_angle_beta                 74.9208(19)
_cell_angle_gamma                88.9335(17)
_cell_formula_units_Z            2
_cell_length_a                   8.04522(17)
_cell_length_b                   13.3300(3)
_cell_length_c                   15.0284(3)
_cell_measurement_reflns_used    40770
_cell_measurement_temperature    119.9(3)
_cell_measurement_theta_max      71.8716
_cell_measurement_theta_min      4.4912
_cell_volume                     1555.91(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      119.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9241
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.985
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omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 70

  2 omega  -24.00    1.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0000  -76.0000 -138.0000 25

  3 omega  -88.00  -61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.0000  -77.0000  108.0000 27

  4 omega  -30.00   -4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.0000  -77.0000  108.0000 26

  5 omega   12.00   37.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  -60.00   24.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   63.0000  -60.0000 84

  7 omega -108.00  -81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  -90.0000 27

  8 omega  -43.00  -17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000  120.0000 26

  9 omega -109.00  -84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000  120.0000 25

 10 omega  -59.00  -20.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000  -30.0000 39

 11 omega  -50.00   30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000  120.0000 80

 12 omega  -47.00  -21.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  -90.0000 26

 13 omega  -40.00  -14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 26

 14 omega  -60.00  -16.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   90.0000 44

 15 omega   14.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -32.0000 25

 16 omega   59.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000 -137.0000 26

 17 omega   15.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -93.0000 25

 18 omega   14.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  129.0000 25

 19 omega   24.00   51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000 -137.0000 27

 20 omega   14.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000   32.0000 29

 21 omega   21.00   47.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  171.0000 26

 22 omega   19.00   45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  134.0000 26

 23 omega   18.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -21.0000 25

 24 omega   18.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -75.0000 25

 25 omega   18.00   44.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -156.0000 26

 26 omega   72.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  171.0000 47

 27 omega   18.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   55.0000 25

 28 omega   23.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   46.0000 25

 29 omega   23.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  174.0000 25

 30 omega   23.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -15.0000 25

 31 omega   79.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    9.0000 45

 32 omega   33.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    9.0000 32

 33 omega   54.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -80.0000 -144.0000 25

 34 omega   -6.00   20.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -80.0000 -144.0000 26

 35 omega   80.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   77.0000   90.0000 25

 36 omega   26.00   52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   77.0000   90.0000 26

 37 omega   29.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -62.0000 99

 38 omega   29.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   57.0000 98

 39 omega  101.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -111.0000 27

 40 omega   28.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -111.0000 53

 41 omega   29.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  141.0000 94

 42 omega   87.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -22.0000 31

 43 omega   32.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -22.0000 35

 44 omega   -4.00   22.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -79.0000   27.0000 26

 45 omega   50.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -79.0000   27.0000 46

 46 omega    0.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -35.0000 89

 47 omega    7.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  161.0000 102

 48 omega   81.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  111.0000 26

 49 omega   54.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000   81.0000 37

 50 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -106.0000 26

 51 omega  132.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   30.0000 44

 52 omega   88.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   30.0000 34

 53 omega   88.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -180.0000 34

 54 omega   80.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000 -120.0000 25

 55 omega   77.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000 -150.0000 25

 56 omega  153.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 25

 57 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 26

 58 omega  130.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 26

 59 omega   81.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 25

 60 omega   86.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  120.0000 25

 61 omega   85.00  118.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   90.0000 33

 62 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 26

 63 omega   87.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -90.0000 25

 64 omega  134.00  172.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 38

 65 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 26

 66 omega  100.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -90.0000 50

 67 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 26

 68 omega   90.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000   60.0000 26

 69 omega   80.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 25

 70 omega   86.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 26

 71 omega   88.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  120.0000 28

 72 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 26

 73 omega   95.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   60.0000 82

 74 omega   89.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  150.0000 89

 75 omega   85.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   60.0000 27

 76 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 26

 77 omega   98.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   30.0000 26

 78 omega   99.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000    0.0000 39

 79 omega   89.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -150.0000 26

 80 omega   83.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 26

 81 omega   91.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -180.0000 26

 82 omega   90.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -150.0000 26

 83 omega  124.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 26

 84 omega   80.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 25

 85 omega   95.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   90.0000 26

 86 omega   89.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -60.0000 25

 87 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 26

 88 omega   93.00  119.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000 -180.0000 26

 89 omega   86.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000   27.0000 54

 90 omega   85.00  127.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000    0.0000 42

 91 omega   85.00  118.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -180.0000 33

 92 omega   89.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   60.0000 26

 93 omega   91.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -120.0000 26

 94 omega   95.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -30.0000 56

 95 omega   39.00  142.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  157.0000 103

 96 omega   88.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -30.0000 90

 97 omega   88.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -90.0000 89

 98 omega   73.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -138.0000 67

 99 omega   92.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -120.0000 25

100 omega   91.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  120.0000 25

101 omega   85.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -150.0000 27

102 omega   87.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -120.0000 26

103 omega   40.00   66.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -138.0000 26

104 omega   89.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   90.0000 88

105 omega  139.00  165.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -60.0000 26

106 omega   85.00  118.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  150.0000 33

107 omega   73.00   99.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -78.0000 26

108 omega   89.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -60.0000 25

109 omega   88.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000    0.0000 89

110 omega   85.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -78.0000  114.0000 35

111 omega  117.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 60

112 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 26

113 omega   40.00  141.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -20.0000 101

114 omega  119.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 58

115 omega  112.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -106.0000 26

116 omega  -26.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 98

117 omega   14.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -32.0000 32

118 omega   15.00   47.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -93.0000 32

119 omega   14.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000   32.0000 32

120 omega   14.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  129.0000 32

121 omega   18.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   55.0000 28

122 omega   19.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  134.0000 30

123 omega   18.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -21.0000 28

124 omega   18.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -156.0000 28

125 omega   23.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   46.0000 26

126 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    9.0000 100

127 omega   23.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -15.0000 26

128 omega   23.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -93.0000 26

129 omega   23.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  174.0000 26

130 omega  -15.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000 -150.0000 100

131 omega   11.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   19.0000  -90.0000 117

132 omega   11.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   19.0000  150.0000 117

133 omega  -18.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -19.0000   90.0000 117

134 omega  -15.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000  -30.0000 100

135 omega   28.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -111.0000 100

136 omega   29.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -22.0000 99

137 omega   29.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  141.0000 99

138 omega   28.00  128.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   57.0000 100

139 omega   -1.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000   52.0000 102

140 omega   -1.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000  -35.0000 103

141 omega    7.00  110.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  111.0000 103

142 omega   11.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000   81.0000 102

143 omega   37.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000  -90.0000 57

144 omega   37.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000   60.0000 57

145 omega   37.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000 -150.0000 57

146 omega   37.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000  120.0000 57

147 omega   85.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   30.0000 65

148 omega   40.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000    0.0000 100

149 omega   37.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000    0.0000 57

;
_diffrn_measurement_device       '\k-geometry 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      -0.1600368000
_diffrn_orient_matrix_UB_12      0.0698230000
_diffrn_orient_matrix_UB_13      0.0201299000
_diffrn_orient_matrix_UB_21      -0.1048854000
_diffrn_orient_matrix_UB_22      -0.0837792000
_diffrn_orient_matrix_UB_23      -0.0284447000
_diffrn_orient_matrix_UB_31      -0.0522292000
_diffrn_orient_matrix_UB_32      -0.0383056000
_diffrn_orient_matrix_UB_33      0.1002848000
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46907
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         71.8716
_diffrn_reflns_theta_min         4.4912
_diffrn_source                   'Agilent SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10781
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                10752
_reflns_number_total             10781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020749_si_002_05.cif
_cod_data_source_block           SS-10
_cod_database_code               4331197
_audit_block_refno               1355
_cell_oxdiff_length_a            8.04522(17)
_cell_oxdiff_length_b            13.3300(3)
_cell_oxdiff_length_c            15.0284(3)
_cell_oxdiff_angle_alpha         89.4843(17)
_cell_oxdiff_angle_beta          74.9208(19)
_cell_oxdiff_angle_gamma         88.9335(17)
_cell_oxdiff_volume              1555.91(6)
_cell_oxdiff_measurement_reflns_used 40770
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1