Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET)
Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl; Inorganic Chemistry 52 (2013) 8131–8143; doi:10.1021/ic4008685

data_4335484
_publ_section_title
;
 Optimization of Pentadentate Bispidines as Bifunctional Chelators for
 64Cu Positron Emission Tomography (PET)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8131
_journal_page_last               8143
_journal_paper_doi               10.1021/ic4008685
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C24 H31 Cl2 Cu N5 O13'
_chemical_formula_weight         731.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                co_mimo48
_audit_creation_date
;
'Tue Mar 27 09:27:21 2012'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_audit_update_record             'Tue Mar 27 10:39:44 CEST 2012'
_cell_angle_alpha                88.7476(13)
_cell_angle_beta                 83.8956(14)
_cell_angle_gamma                88.9353(14)
_cell_formula_units_Z            2
_cell_length_a                   8.40533(15)
_cell_length_b                   10.48012(17)
_cell_length_c                   16.5858(3)
_cell_measurement_reflns_used    45005
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      71.7865
_cell_measurement_theta_min      4.2166
_cell_volume                     1452.20(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega    0.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000    0.0000 26

  2 omega    0.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   56.0000  108.0000 64

  3 omega  -56.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000    0.0000 48

  4 omega  -16.00   40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.0000   79.0000  178.0000 56

  5 omega   -5.00   23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   80.0000  106.0000 28

  6 omega   10.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   24.0000 25

  7 omega   10.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   -8.0000 25

  8 omega   10.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  130.0000 25

  9 omega  -40.00  -13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -60.0000 27

 10 omega  -72.00  -46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 26

 11 omega  -32.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   60.0000 53

 12 omega  -50.00   -1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000   30.0000 49

 13 omega  -57.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   90.0000 45

 14 omega  -37.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 25

 15 omega  -48.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000  150.0000 75

 16 omega  -39.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 27

 17 omega  -72.00   12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000 -180.0000 84

 18 omega   14.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -151.0000 25

 19 omega   16.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000   75.0000 27

 20 omega   18.00   45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  174.0000 27

 21 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   55.0000 25

 22 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -127.0000 25

 23 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -76.0000 25

 24 omega   19.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   -9.0000 25

 25 omega   57.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   58.0000 26

 26 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  103.0000 26

 27 omega   24.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   58.0000 26

 28 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -17.0000 26

 29 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -77.0000 26

 30 omega   39.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   57.0000  150.0000 41

 31 omega   -3.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000 -120.0000 37

 32 omega   31.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   76.0000    5.0000 94

 33 omega  -15.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000    0.0000 100

 34 omega   27.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   77.0000  -60.0000 43

 35 omega   31.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -45.0000 79

 36 omega   29.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   78.0000 98

 37 omega   28.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -133.0000 81

 38 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000  179.0000 78

 39 omega   54.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -78.0000  -35.0000 27

 40 omega   55.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000 -138.0000 33

 41 omega   52.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  -70.0000 27

 42 omega   12.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  -70.0000 26

 43 omega   56.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  155.0000 56

 44 omega   94.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -180.0000 48

 45 omega   60.00  141.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  124.0000 81

 46 omega   82.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   95.0000 27

 47 omega  142.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 34

 48 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 26

 49 omega   60.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -135.0000 82

 50 omega  150.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000  -30.0000 26

 51 omega   39.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -21.0000 66

 52 omega  130.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  150.0000 45

 53 omega   44.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000 -180.0000 51

 54 omega   90.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  150.0000 32

 55 omega  150.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -30.0000 27

 56 omega   96.00  147.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  150.0000 51

 57 omega   84.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 26

 58 omega  116.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 62

 59 omega   89.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -30.0000 25

 60 omega   89.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   90.0000 29

 61 omega   85.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  120.0000 32

 62 omega  146.00  173.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  120.0000 27

 63 omega  126.00  163.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 37

 64 omega   93.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000    0.0000 85

 65 omega   89.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -90.0000 25

 66 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 26

 67 omega  110.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 68

 68 omega   86.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  150.0000 29

 69 omega   80.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 27

 70 omega  152.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 25

 71 omega   92.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -60.0000 56

 72 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 26

 73 omega   74.00  141.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000   26.0000 67

 74 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 26

 75 omega   74.00  101.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000  -90.0000 27

 76 omega  119.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 58

 77 omega   86.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   90.0000 91

 78 omega   81.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 26

 79 omega   93.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   30.0000 26

 80 omega   80.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 96

 81 omega   88.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  120.0000 30

 82 omega   41.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000  -90.0000 27

 83 omega   90.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   56.0000 -146.0000 26

 84 omega  110.00  136.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000  -90.0000 26

 85 omega   81.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 27

 86 omega   94.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000    0.0000 61

 87 omega   86.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   30.0000 32

 88 omega   86.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -180.0000 48

 89 omega   86.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 27

 90 omega   85.00  145.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   60.0000 60

 91 omega   85.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -90.0000 27

 92 omega   89.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -90.0000 29

 93 omega   88.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  120.0000 26

 94 omega   89.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -150.0000 25

 95 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 26

 96 omega   89.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   60.0000 34

 97 omega   89.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -60.0000 66

 98 omega   95.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -30.0000 26

 99 omega   86.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -60.0000 25

100 omega   86.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -150.0000 27

101 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   30.0000 90

102 omega   88.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -180.0000 26

103 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 26

104 omega   87.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -120.0000 30

105 omega   85.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000    0.0000 26

106 omega   80.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000  -30.0000 32

107 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 26

108 omega   80.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000   60.0000 27

109 omega   95.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000  120.0000 27

110 phi    120.00  240.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000   60.0000     -     120

111 omega  -70.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 100

112 omega  -21.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 90

113 omega  -26.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000   60.0000 98

114 omega   10.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   -8.0000 36

115 omega -111.00  -21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000 -180.0000 90

116 omega  -50.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -120.0000 80

117 omega -110.00  -20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000  150.0000 90

118 omega -111.00  -21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000    0.0000 90

119 omega  -51.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000  -60.0000 81

120 omega  -50.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  150.0000 80

121 omega   14.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -151.0000 32

122 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -127.0000 28

123 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -76.0000 28

124 omega   18.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  174.0000 28

125 omega   19.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   -9.0000 28

126 omega   18.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   55.0000 28

127 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -77.0000 26

128 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  103.0000 26

129 omega   30.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   38.0000    0.0000 98

130 omega   34.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   57.0000  150.0000 90

131 omega   34.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   57.0000 -150.0000 90

132 omega   25.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171   77.0000  -60.0000 100

133 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   78.0000 99

134 omega   28.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -133.0000 100

135 omega   31.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000  179.0000 96

136 omega   29.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -45.0000 99

137 omega   -5.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000 -138.0000 103

138 omega    8.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -78.0000  -35.0000 101

139 omega   11.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000 -138.0000 103

140 omega   11.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  -70.0000 102

141 omega   11.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  155.0000 102

142 omega   39.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  -21.0000 103

143 omega   40.00  141.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000   26.0000 101

144 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 98

145 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  120.0000 93

146 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -60.0000 93

147 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   90.0000 90

148 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  150.0000 90

149 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -60.0000 90

150 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -180.0000 90

151 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 98

152 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 98

153 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000    0.0000 90

154 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -180.0000 90

155 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 98

156 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 98

157 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -120.0000 90

158 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   90.0000 93

159 omega   39.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  132.0000 103

160 omega   76.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   25.0000   30.0000 102

161 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000 -120.0000 57

162 omega   37.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342    0.0000  120.0000 141

163 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -90.0000 90

164 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000 -150.0000 90

165 omega   40.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000 -150.0000 100

166 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 98

167 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   90.0000 98

168 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000  150.0000 57

169 omega   40.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000    0.0000 100

170 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -30.0000 93

171 omega   89.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   56.0000 -146.0000 89

172 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -180.0000 93

173 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000  -60.0000 57

174 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000   30.0000 90

175 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000   90.0000 57

176 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  120.0000 90

177 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000   30.0000 90

178 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000   30.0000 57

179 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  120.0000 90

180 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -30.0000 90

181 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000  -90.0000 90

182 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  150.0000 93

183 omega   80.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 98

184 omega   37.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -25.0000 -150.0000 57

185 omega   40.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000 -180.0000 100

186 omega   40.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -77.0000  -90.0000 100

187 omega   37.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342    0.0000    0.0000 141

188 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -120.0000 90

189 omega   88.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   63.0000 -150.0000 90

190 omega  -73.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  120.0000 146

191 omega  -73.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  240.0000 146

192 omega  -73.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000    0.0000 146

193 phi      0.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
 -40.0000    0.0000    0.0000     -     120

194 omega -115.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000  120.0000 145

195 omega -113.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   90.0000 101

196 omega -115.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000    0.0000 145

197 omega -115.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000  120.0000 130

198 omega -115.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000    0.0000 145

199 omega -115.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000  240.0000 145

200 omega -113.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 101

201 omega   24.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   58.0000 100

202 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000  240.0000 146

203 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000  120.0000 146

204 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000    0.0000 146

205 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000  240.0000 146

206 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000  120.0000 146

207 omega  -18.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171    0.0000    0.0000 146

;
_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      0.0717121000
_diffrn_orient_matrix_UB_12      -0.1137197000
_diffrn_orient_matrix_UB_13      -0.0496832000
_diffrn_orient_matrix_UB_21      0.1577642000
_diffrn_orient_matrix_UB_22      0.0120310000
_diffrn_orient_matrix_UB_23      0.0385549000
_diffrn_orient_matrix_UB_31      -0.0628820000
_diffrn_orient_matrix_UB_32      -0.0924540000
_diffrn_orient_matrix_UB_33      0.0691001000
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87412
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         71.7865
_diffrn_reflns_theta_min         4.2166
_diffrn_source                   'Agilent SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       irregular
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                5369
_reflns_number_total             5593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4008685_si_002_4.cif
_cod_data_source_block           co_mimo48
_cod_database_code               4335484
_audit_block_refno               1465
_audit_block_usercomment         'Mimo_434, irregular, blue'
_cell_oxdiff_length_a            8.40533(15)
_cell_oxdiff_length_b            10.48012(17)
_cell_oxdiff_length_c            16.5858(3)
_cell_oxdiff_angle_alpha         88.7476(13)
_cell_oxdiff_angle_beta          83.8956(14)
_cell_oxdiff_angle_gamma         88.9353(14)
_cell_oxdiff_volume              1452.20(4)
_cell_oxdiff_measurement_reflns_used 45005
_reflns_odcompleteness_completeness 98.48
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1