Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
Peter Comba; Michael Morgen; Hubert Wadepohl; Inorganic Chemistry 52 (2013) 6481–6501; doi:10.1021/ic4004214

data_4335060
_publ_section_title
;
 Tuning of the Properties of Transition-Metal Bispidine Complexes by
 Variation of the Basicity of the Aromatic Donor Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6481
_journal_page_last               6501
_journal_paper_doi               10.1021/ic4004214
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C27 H32 Cl2 Cu N6 O13'
_chemical_formula_weight         783.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                co_mimo70
_audit_creation_date
;
'Mon Nov 19 16:21:39 2012'
;
_audit_creation_method           SHELXL-2012
_audit_update_record             'Fri Jan 25 19:40:17 CET 2013'
_cell_angle_alpha                90
_cell_angle_beta                 110.6069(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.79731(10)
_cell_length_b                   13.93906(9)
_cell_length_c                   16.76265(14)
_cell_measurement_reflns_used    46954
_cell_measurement_temperature    115.01(10)
_cell_measurement_theta_max      71.8478
_cell_measurement_theta_min      3.4308
_cell_volume                     3236.26(4)
_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_publication_material
'encif (Wadepohl, 2012); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega  -68.00  -36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   30.0000 32

  2 omega  -13.00   13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -60.0000 -138.0000 26

  3 phi     63.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000   60.0000     -     53

  4 omega    5.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   30.0000 39

  5 omega  -64.00  -18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -60.0000 -138.0000 46

  6 omega  -21.00   17.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 38

  7 phi      8.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000   60.0000     -     42

  8 omega  -12.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000  -61.4662 27

  9 omega   22.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000  -61.4662 25

 10 omega   -5.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   78.0000 -130.5820 49

 11 omega  -39.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0000  -72.0000   16.3705 27

 12 omega    7.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000   29.1695 25

 13 omega    6.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000 -122.4819 25

 14 omega  -45.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -60.0000 33

 15 omega  -54.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   90.0000 41

 16 omega  -65.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   64.0000  -60.0000 89

 17 omega  -95.00  -68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  150.0000 27

 18 omega  -40.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  150.0000 27

 19 omega -112.00  -52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -60.0000 60

 20 omega   14.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -173.8329 28

 21 omega   21.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000  -58.1477 26

 22 omega   14.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -39.1613 25

 23 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  104.8021 25

 24 omega   14.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000   81.8553 25

 25 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -84.4482 25

 26 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  164.4893 25

 27 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   68.2612 25

 28 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   13.6862 25

 29 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  145.7660 25

 30 omega   18.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -30.2704 26

 31 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -129.5333 25

 32 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -99.5174 25

 33 omega   25.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  153.3592 26

 34 omega   25.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000   96.2066 26

 35 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  119.9088 25

 36 omega   26.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -138.1487 25

 37 omega   27.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   71.0000  -19.1721 26

 38 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   35.3071 25

 39 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   14.8359 25

 40 omega   24.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -175.2543 33

 41 omega   96.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -84.6211 26

 42 omega   25.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -84.6211 26

 43 omega  -12.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -79.0000  167.0291 32

 44 omega   41.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -79.0000  167.0291 27

 45 omega   40.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000 -120.0000 45

 46 omega   30.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   86.0891 26

 47 omega   29.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   63.5619 26

 48 omega   30.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  134.2150 26

 49 omega   30.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -174.2189 26

 50 omega   30.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  -50.0124 26

 51 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -89.6138 26

 52 omega   29.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   39.5067 26

 53 omega   39.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  150.7340 26

 54 omega   30.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  130.0886 26

 55 omega   32.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -11.8939 26

 56 omega   31.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -66.5697 26

 57 omega   41.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -32.0499 26

 58 omega   41.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   67.0000   25.2481 31

 59 omega   33.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -81.5108 26

 60 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   71.0000  -54.5262 26

 61 omega   39.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000   85.1481 26

 62 omega   37.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000 -154.4793 26

 63 omega   -9.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -79.0000    1.2457 101

 64 omega   59.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   56.0000   95.6059 26

 65 omega   49.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000 -142.7060 26

 66 omega   46.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   57.0000   59.1939 32

 67 omega   36.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  125.6018 26

 68 omega   37.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000  -49.0017 26

 69 omega   46.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   67.0000 -104.3816 26

 70 omega   47.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000  -87.8366 25

 71 omega   43.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   72.0000   53.0832 26

 72 omega   48.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   68.0000 -124.9702 52

 73 omega   41.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  111.7835 26

 74 omega   43.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000  -17.8004 84

 75 omega   45.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   69.0000  162.7475 58

 76 omega   41.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  -46.7879 26

 77 omega   53.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   58.0000  108.0840 37

 78 omega   50.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   68.0000  -83.0935 26

 79 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000 -168.5712 26

 80 omega   45.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000  118.1171 46

 81 omega   55.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   53.0000  -94.6273 34

 82 omega   59.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   51.0000   92.7705 25

 83 omega   50.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   -0.8224 26

 84 omega   57.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   64.0000  116.7132 60

 85 omega    8.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  100.8422 100

 86 omega   50.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000 -150.9590 42

 87 omega   62.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   48.0000  117.7114 28

 88 omega   54.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000 -177.0873 26

 89 omega   61.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   57.0000   -7.4992 79

 90 omega   60.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000 -178.6012 27

 91 omega   59.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   48.0000 -171.9229 33

 92 omega   54.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000   30.3572 26

 93 omega   58.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   67.0000  -51.5150 81

 94 omega   55.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000   48.9446 46

 95 omega   64.00   91.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000  -80.0000  -39.4566 27

 96 omega   66.00  151.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   64.0000 -146.3571 85

 97 omega   60.00  127.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000  117.2541 67

 98 omega   67.00  123.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   66.0000 -169.0304 56

 99 omega   61.00   89.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   75.0000 -107.7826 28

100 omega   68.00  111.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   51.0000   86.3075 43

101 omega   72.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   45.0000   -6.0448 37

102 omega   70.00  143.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   69.0000   17.3752 73

103 omega   77.00  103.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   55.0000 -177.4237 26

104 omega   73.00   99.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   69.0000  -96.0456 26

105 omega   69.00  168.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   75.0000 -150.9243 99

106 omega   80.00  107.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   43.0000   57.9292 27

107 omega   73.00  103.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   75.0000  -47.0898 30

108 omega   88.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  120.0000 90

109 omega   77.00  142.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   65.5135 65

110 omega   80.00  107.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 27

111 omega  143.00  173.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  150.0000 30

112 omega   47.00   72.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   65.5135 25

113 omega   89.00  114.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  150.0000 25

114 omega  152.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 25

115 omega   80.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 26

116 omega   81.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 25

117 omega   76.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -51.9765 30

118 omega   80.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 26

119 omega   88.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -60.0000 89

120 omega   43.00   69.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -51.9765 26

121 omega  124.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 53

122 omega  132.00  167.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 35

123 omega   80.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 26

124 omega   81.00  107.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 26

125 omega   80.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 26

126 omega   88.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -120.0000 90

127 omega   90.00  148.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   60.0000    1.0000 58

128 omega   86.00  111.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  178.5302 25

129 omega   89.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   55.0000 -171.1601 88

130 omega   39.00  141.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -145.2767 102

131 omega   94.00  136.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000 -112.5976 42

132 omega   43.00   69.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000 -112.5976 26

133 omega  125.00  170.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   52.0000   43.8167 45

134 omega   90.00  119.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   52.0000   43.8167 29

135 omega   83.00  176.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   72.0000   48.4785 93

136 omega   81.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  116.1199 28

137 omega   43.00   73.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  116.1199 30

138 omega  111.00  136.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   35.6493 25

139 omega   39.00  102.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   35.6493 63

140 omega   83.00  110.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 27

141 omega   72.00  142.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -88.3346 70

142 omega   87.00  155.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  120.0000 68

143 omega   91.00  128.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -150.0000 37

144 omega   89.00  116.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -180.0000 27

145 omega   69.00   96.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000   -9.7398 27

146 omega   85.00  175.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -180.0000 90

147 omega  138.00  164.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000   90.0000 26

148 omega   89.00  114.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000   90.0000 25

149 omega   89.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -30.0000 89

150 omega   89.00  177.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -90.0000 88

151 omega   83.00  110.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  138.7324 27

152 omega   83.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 26

153 omega   85.00  111.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 26

154 omega   81.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 97

155 omega   80.00  106.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 26

;
_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      -0.1088931000
_diffrn_orient_matrix_UB_12      0.0209378000
_diffrn_orient_matrix_UB_13      -0.0261850000
_diffrn_orient_matrix_UB_21      -0.0079762000
_diffrn_orient_matrix_UB_22      -0.0756037000
_diffrn_orient_matrix_UB_23      0.0642162000
_diffrn_orient_matrix_UB_31      0.0215365000
_diffrn_orient_matrix_UB_32      0.0778182000
_diffrn_orient_matrix_UB_33      0.0694129000
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86308
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.993
_diffrn_reflns_theta_min         4.243
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   analytical
_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)
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            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.1933
_exptl_crystal_size_mid          0.1325
_exptl_crystal_size_min          0.0995
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+7.3445P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6150
_reflns_number_total             6321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4004214_si_003_5.cif
_cod_data_source_block           co_mimo70
_cod_original_cell_volume        3236.25(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335060
_audit_block_refno               1593
_audit_block_usercomment         'Mimo_485, irregular, blue'
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.744
_shelxl_version_number           2012-9
_shelx_res_checksum              76125
_cell_oxdiff_length_a            14.7842(2)
_cell_oxdiff_length_b            13.9419(2)
_cell_oxdiff_length_c            16.7684(3)
_cell_oxdiff_angle_alpha         89.9924(13)
_cell_oxdiff_angle_beta          110.5557(15)
_cell_oxdiff_angle_gamma         89.9983(13)
_cell_oxdiff_volume              3236.25(9)
_cell_oxdiff_measurement_reflns_used 46954
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1