Iridium Half-Sandwich Complexes with Di- and Tridentate Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic Reactivity
Müller, Astrid L.; Bleith, Tim; Roth, Torsten; Wadepohl, Hubert; Gade, Lutz H.; Organometallics 34 (2015) 2326–; doi:10.1021/om501138t

data_4085225
_publ_section_title
;
 Iridium Half-Sandwich Complexes with Di- and Tridentate
 Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic
 Reactivity
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2326
_journal_paper_doi               10.1021/om501138t
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H31 Cl Ir N5'
_chemical_formula_sum            'C30 H31 Cl Ir N5'
_chemical_formula_weight         689.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_am13
_audit_creation_date
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'Mon Mar 04 13:45:28 2013'
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Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
'15.10.2014 14:18:51 CEST UTC+02:00  encif 1.24'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.42260(3)
_cell_length_b                   23.97936(6)
_cell_length_c                   26.69906(7)
_cell_measurement_reflns_used    149129
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      70.6760
_cell_measurement_theta_min      5.7930
_cell_volume                     5392.37(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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'encif (Wadepohl, 2009-14); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -52.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 96

  2 omega  -73.00   13.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000  -50.0000  120.0000 86

  3 omega  -27.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   38.0000  -30.0000 65

  4 omega  -29.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   38.0000 -150.0000 71

  5 omega  -38.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   25.0000  120.0000 106

  6 omega  -12.00   13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000   55.1330 25

  7 omega    2.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   80.0000   57.8926 33

  8 omega    3.00   28.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   79.0000  -98.7353 25

  9 omega    6.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000   13.9493 25

 10 omega    8.00   36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   79.0000 -147.0513 28

 11 omega    7.00   32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000  -51.0790 25

 12 omega   11.00   36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  143.0793 25

 13 omega   10.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   81.7557 32

 14 omega   14.00   39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -69.7783 25

 15 omega   17.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000 -116.5246 27

 16 omega   15.00   40.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  -33.5305 25

 17 omega   25.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  -48.7510 37

 18 omega   21.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  -20.8472 26

 19 omega   18.00   43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -102.0621 25

 20 omega   18.00   43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  172.8986 25

 21 omega   64.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  -20.8472 26

 22 omega   19.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -13.9566 26

 23 omega   19.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -140.6287 27

 24 omega   19.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -159.1611 25

 25 omega   19.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   11.0220 25

 26 omega   26.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -150.0000 49

 27 omega   36.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   63.0000  -24.8465 26

 28 omega   30.00   56.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   10.1146 26

 29 omega   84.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -139.0903 26

 30 omega   29.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -139.0903 26

 31 omega   30.00   56.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  102.7296 26

 32 omega   28.00   53.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  123.1021 25

 33 omega   88.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   89.3117 26

 34 omega   28.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   89.3117 26

 35 omega   31.00   57.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   46.3777 26

 36 omega   29.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   75.6090 26

 37 omega   41.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -78.5849 26

 38 omega   28.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   39.9256 26

 39 omega   79.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  144.9597 33

 40 omega   28.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   67.7440 26

 41 omega   28.00   53.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  144.9597 25

 42 omega   71.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   10.1146 26

 43 omega   29.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   25.0997 26

 44 omega   85.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  173.4097 44

 45 omega   32.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -114.2880 26

 46 omega   38.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   71.0000  -28.6348 26

 47 omega   36.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  173.4097 26

 48 omega   32.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -90.0758 26

 49 omega   37.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000  142.7450 26

 50 omega   34.00   60.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  107.3426 26

 51 omega   40.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   67.0000  -33.2598 26

 52 omega   34.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  -10.4845 27

 53 omega   40.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000  147.6852 26

 54 omega   71.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   23.3498 44

 55 omega   41.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   23.3498 26

 56 omega   37.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   48.5956 32

 57 omega   48.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   70.0000  -34.3666 25

 58 omega   40.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   -6.1794 26

 59 omega   79.00  138.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000 -114.2711 59

 60 omega   41.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000 -114.2711 32

 61 omega   -1.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000   82.3151 103

 62 omega   41.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  112.9590 25

 63 omega   40.00   79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000   -9.6217 39

 64 omega   42.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.0000   64.5402 44

 65 omega   69.00  100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000  153.3295 31

 66 omega   41.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  164.9568 26

 67 omega   42.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   80.4837 26

 68 omega   41.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000 -151.8130 25

 69 omega   47.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   71.0000  -65.8092 25

 70 omega  104.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  170.1280 25

 71 omega   44.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  170.1280 26

 72 omega   45.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   -2.4393 26

 73 omega   46.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   98.4336 27

 74 omega   51.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   64.0000  156.9047 89

 75 omega   60.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   65.0000   31.1515 82

 76 omega    4.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  -82.8965 101

 77 omega   52.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000   -6.5967 34

 78 omega   56.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   62.0000  141.6755 26

 79 omega   58.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  152.4362 26

 80 omega   50.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000 -177.0838 25

 81 omega  120.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   61.0000 -101.6307 25

 82 omega   56.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   61.0000 -101.6307 58

 83 omega   51.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   71.0000  -50.9493 29

 84 omega   62.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   64.0000  -26.8656 36

 85 omega   51.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   71.0000 -159.9213 26

 86 omega   49.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000 -136.0544 77

 87 omega   60.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   66.0000  174.6579 26

 88 omega   60.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   62.0000  -62.8895 64

 89 omega   60.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   66.0000   83.2428 55

 90 omega   62.00  150.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   63.0000  127.5842 88

 91 omega   54.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   74.0000 -152.2451 26

 92 omega   62.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   60.0000   72.6770 26

 93 omega   66.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   60.0000  -10.2530 61

 94 omega   65.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   56.0000  -18.0793 33

 95 omega   59.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   71.0000  -59.9025 25

 96 omega   61.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   69.0000   98.2878 92

 97 omega   15.00  100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000  -80.0000 -167.4910 85

 98 omega   58.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000   39.9773 32

 99 omega   60.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   70.0000   61.8764 26

100 omega   70.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   52.0000  -90.0613 26

101 omega   61.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   76.0000 -162.7093 26

102 omega   63.00  160.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   76.0000  -64.9521 97

103 omega   62.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   74.0000  128.5413 26

104 omega   63.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   72.0000  173.7450 26

105 omega   62.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   74.0000   -3.9108 57

106 omega   64.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   77.0000  -92.5082 26

107 omega   58.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000  -79.0000  -70.9651 26

108 omega  105.00  131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   75.0000 -168.5672 26

109 omega   69.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   75.0000 -168.5672 28

110 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   61.0000  -21.6752 26

111 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   60.0000  162.7231 26

112 omega   70.00  160.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   74.0000   68.2674 90

113 omega   49.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000  -80.0000  -29.4795 39

114 omega   37.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   76.5642 61

115 omega   78.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 100

116 omega   85.00  147.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 62

117 omega   78.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 99

118 omega   83.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   60.0000 25

119 omega   85.00  150.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 65

120 omega   86.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   66.0000    2.4873 88

121 omega   80.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   74.0000 -162.8525 25

122 omega   82.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  140.2643 89

123 omega   50.00  139.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  127.4472 89

124 omega   37.00  136.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  -74.6238 99

125 omega   78.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 81

126 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

127 omega   81.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   72.0000  -48.2168 96

128 omega   66.00  100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -117.9720 34

129 omega   64.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -125.4027 26

130 omega   68.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -169.0269 26

131 omega   41.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -169.0269 26

132 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  176.6911 26

133 omega   39.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  176.6911 26

134 omega   88.00  143.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 55

135 omega   86.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 26

136 omega   86.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 88

137 omega   86.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 25

138 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 26

139 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 26

140 omega   61.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000    4.2146 26

141 omega   85.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 42

142 omega   78.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 100

143 omega   65.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   25.3054 42

144 omega   78.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 92

145 omega   80.00  156.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 76

146 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

147 omega  117.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 58

148 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

149 omega  110.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 68

150 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 26

151 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

152 omega   78.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 97

153 omega  131.00  161.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 30

154 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

155 omega  153.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 25

156 omega  -44.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -180.0000 117

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

158 omega  -71.00   19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000  -64.0000  120.0000 90

159 omega   11.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  143.0793 36

160 omega   10.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   81.7557 36

161 omega   14.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -69.7783 32

162 omega   15.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  -33.5305 34

163 omega   19.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -159.1611 30

164 omega   19.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -117.0545 30

165 omega   19.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   11.0220 28

166 omega   18.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  172.8986 28

167 omega   18.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -13.9566 28

168 omega   18.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -102.0621 28

169 omega  -16.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000    0.0000 100

170 omega   30.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   10.1146 98

171 omega   29.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -139.0903 99

172 omega   36.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  173.4097 95

173 omega   -9.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -79.0000  112.9858 102

174 omega   34.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000  -10.4845 97

175 omega   35.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000  142.7450 96

176 omega   32.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -90.0758 100

177 omega   -4.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -78.0000 -124.9233 101

178 omega   40.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000  147.6852 95

179 omega   37.00  136.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   48.5956 99

180 omega   40.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  112.9590 100

181 omega   40.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   -6.1794 100

182 omega   44.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   70.0000  -34.3666 95

183 omega   -1.00  101.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000  153.3295 102

184 omega   42.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.0000   64.5402 97

185 omega   -1.00  101.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -79.0000   -9.6217 102

186 omega   41.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000 -151.8130 99

187 omega   41.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   80.4837 99

188 omega   41.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000 -114.2711 99

189 omega   46.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   98.4336 97

190 omega   51.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   65.0000   31.1515 91

191 omega   44.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  170.1280 100

192 omega   47.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   71.0000  -65.8092 96

193 omega    3.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  -82.8965 103

194 omega   56.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   62.0000  141.6755 90

195 omega   55.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   64.0000  -26.8656 90

196 omega   52.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  152.4362 95

197 omega   55.00  149.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   48.0000  -64.1112 94

198 omega   49.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000   -6.5967 99

199 omega   57.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   54.0000   84.1256 90

200 omega   56.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   61.0000 -101.6307 90

201 omega   50.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000 -177.0838 98

202 omega   56.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   61.0000   77.3083 90

203 omega   51.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   71.0000 -159.9213 96

204 omega   49.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000 -136.0544 99

205 omega   51.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   71.0000  -50.9493 96

206 omega   36.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -60.0000 141

207 omega   86.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  120.0000 92

208 omega   38.00  138.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 100

209 omega   37.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   76.5642 103

210 omega   86.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -120.0000 92

211 omega   78.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 100

212 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 59

213 phi      0.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
 108.0000  108.0000   20.0000     -     120

214 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 59

215 omega   38.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 66

216 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 59

217 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 59

;
_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      0.0187774000
_diffrn_orient_matrix_UB_12      0.0632527000
_diffrn_orient_matrix_UB_13      0.0082271000
_diffrn_orient_matrix_UB_21      0.0277749000
_diffrn_orient_matrix_UB_22      0.0081050000
_diffrn_orient_matrix_UB_23      -0.0565711000
_diffrn_orient_matrix_UB_31      -0.1797771000
_diffrn_orient_matrix_UB_32      0.0078434000
_diffrn_orient_matrix_UB_33      -0.0078773000
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            276231
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.891
_diffrn_reflns_theta_min         3.687
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.715
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1758
_exptl_crystal_size_mid          0.1080
_exptl_crystal_size_min          0.0333
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0206P)^2^+7.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5100
_reflns_number_total             5155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501138t_si_003.cif
_cod_data_source_block           ga_am13
_cod_depositor_comments
'Adding full bibliography for 4085217--4085232.cif.'
_cod_database_code               4085225
_audit_block_refno               1712
_audit_block_usercomment         'AM346b, plate, orange'
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C30 H31 Cl Ir N5'
_chemical_oxdiff_usercomment     'AM346b, plate, orange'
_shelx_estimated_absorpt_t_max   0.717
_shelx_estimated_absorpt_t_min   0.255
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              57239
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            8.42405(7)
_cell_oxdiff_length_b            23.97746(17)
_cell_oxdiff_length_c            26.69658(17)
_cell_oxdiff_angle_alpha         90.0015(5)
_cell_oxdiff_angle_beta          89.9966(6)
_cell_oxdiff_angle_gamma         90.0135(6)
_cell_oxdiff_volume              5392.37(7)
_cell_oxdiff_measurement_reflns_used 149129