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_4335483
_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            'C30 H33 Cl2 Cu N5 O15'
_chemical_formula_weight         838.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                co_mimo37
_audit_creation_date
;
'Fri Oct 07 09:47:39 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 97.9315(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4.00000
_cell_length_a                   8.38878(14)
_cell_length_b                   19.2154(4)
_cell_length_c                   20.5559(3)
_cell_measurement_reflns_used    30911
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      72.0228
_cell_measurement_theta_min      4.3397
_cell_volume                     3281.79(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector_area_resol_mean 15.9241
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega  -11.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 32

  2 omega  -38.00   10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 48

  3 omega  -38.00  -12.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  150.0000 26

  4 omega  -57.00  -12.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 45

  5 omega -108.00  -69.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  -90.0000 39

  6 omega  -39.00  -12.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   60.0000 27

  7 omega -113.00  -50.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 63

  8 omega  -40.00  -13.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -30.0000 27

  9 omega  -58.00  -23.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000 -120.0000 35

 10 omega  -47.00  -21.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  150.0000 26

 11 omega  -48.00  -21.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000   30.0000 27

 12 omega  -51.00   30.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000    0.0000 81

 13 omega  -99.00  -72.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   60.0000 27

 14 omega  -42.00  -15.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 27

 15 omega  -63.00  -21.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  -90.0000 42

 16 omega -100.00  -74.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 26

 17 omega  -38.00  -12.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 26

 18 omega  -41.00  -14.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  120.0000 27

 19 omega  -49.00   26.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -120.0000 75

 20 omega  -45.00  -12.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 33

 21 omega   26.00   85.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000  120.0000 59

 22 omega   24.00   87.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790  -80.0000 -137.0000 63

 23 omega   31.00   65.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000   30.0000 34

 24 omega   54.00   81.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790  -77.0000  150.0000 27

 25 omega   28.00   53.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   76.0000  -64.0000 25

 26 omega   32.00   64.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000 -180.0000 32

 27 omega   96.00  125.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000 -180.0000 29

 28 omega   28.00   55.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   75.0000  -26.0000 27

 29 omega   31.00   74.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000  150.0000 43

 30 omega   39.00  124.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000   57.0000 85

 31 omega   30.00   75.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790  -77.0000  -60.0000 45

 32 omega   31.00   93.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000    0.0000 62

 33 omega  -14.00   85.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790  -79.0000   80.0000 99

 34 omega   26.00  106.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000 -136.0000 80

 35 omega   26.00  124.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790   77.0000  -90.0000 98

 36 omega  -10.00   26.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790  -77.0000  150.0000 36

 37 omega    8.00   75.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       55.0790  -80.0000  -10.0000 67

 38 omega  151.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000    0.0000 27

 39 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000    0.0000 26

 40 omega   71.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000   20.0000 42

 41 omega  110.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  120.0000 68

 42 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  120.0000 26

 43 omega   41.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000   20.0000 26

 44 omega  115.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000  -95.0000 25

 45 omega  125.00  151.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000   30.0000 26

 46 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000   30.0000 26

 47 omega   67.00  141.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -80.0000  -32.0000 74

 48 omega   78.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000   60.0000 36

 49 omega   76.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000 -180.0000 27

 50 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000 -180.0000 26

 51 omega   85.00  147.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000   60.0000 62

 52 omega   85.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000   30.0000 31

 53 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000   60.0000 26

 54 omega   88.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000 -120.0000 26

 55 omega  142.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000 -120.0000 36

 56 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000  -30.0000 26

 57 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000    0.0000 26

 58 omega   85.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000  -60.0000 30

 59 omega   89.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000   90.0000 25

 60 omega   80.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  150.0000 27

 61 omega   85.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000 -150.0000 40

 62 omega   85.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000  150.0000 27

 63 omega   88.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000    0.0000 89

 64 omega  127.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000   90.0000 50

 65 omega   71.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -80.0000  110.0000 31

 66 omega   41.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000  -95.0000 68

 67 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000   90.0000 26

 68 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000  -90.0000 26

 69 omega   96.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000 -180.0000 27

 70 omega   80.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  -60.0000 97

 71 omega   88.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000   60.0000 89

 72 omega   88.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000  -90.0000 27

 73 omega   40.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -80.0000  110.0000 28

 74 omega   88.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000  -60.0000 26

 75 omega   89.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000   30.0000 27

 76 omega   88.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000  120.0000 71

 77 omega   88.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000  -60.0000 27

 78 omega   88.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000  -90.0000 89

 79 omega   88.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000  -30.0000 27

 80 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  -90.0000 26

 81 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000   90.0000 26

 82 omega   76.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000 -133.0000 51

 83 omega   43.00  141.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -80.0000  150.0000 98

 84 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000 -180.0000 26

 85 omega  126.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  -30.0000 45

 86 omega   89.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000  -30.0000 25

 87 omega   80.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000  -30.0000 27

 88 omega   88.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000  120.0000 28

 89 omega   97.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000 -150.0000 27

 90 omega   95.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000 -120.0000 28

 91 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000    0.0000 26

 92 omega   76.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000   30.0000 38

 93 omega   88.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000 -180.0000 90

 94 omega   88.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000 -150.0000 89

 95 omega   89.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000   90.0000 25

 96 omega   85.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000 -120.0000 30

 97 omega   88.00  147.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000   60.0000 59

 98 omega  135.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000  150.0000 36

 99 omega   40.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -80.0000   94.0000 55

100 omega   77.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000  -60.0000 45

101 omega   74.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000 -177.0000 66

102 omega   90.00  117.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000   30.0000 27

103 omega   90.00  117.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000  150.0000 27

104 omega   89.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000  150.0000 31

105 omega   89.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   50.0000    0.0000 25

106 omega   88.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000   45.0000 42

107 omega   89.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   63.0000 -120.0000 27

108 omega   81.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000 -120.0000 25

109 omega   85.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   38.0000  120.0000 27

110 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   77.0000 -150.0000 26

111 omega   50.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000   45.0000 27

112 omega   80.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000 -150.0000 38

113 omega   92.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000  -90.0000 27

114 omega   78.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000  -30.0000 27

115 omega   77.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580   25.0000  120.0000 25

116 omega   42.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1580  -79.0000 -177.0000 27

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0061906000
_diffrn_orient_matrix_UB_12      -0.0013438000
_diffrn_orient_matrix_UB_13      0.0751361000
_diffrn_orient_matrix_UB_21      -0.1753510000
_diffrn_orient_matrix_UB_22      -0.0262007000
_diffrn_orient_matrix_UB_23      -0.0080073000
_diffrn_orient_matrix_UB_31      0.0604219000
_diffrn_orient_matrix_UB_32      -0.0758102000
_diffrn_orient_matrix_UB_33      0.0013779000
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69788
_diffrn_reflns_theta_full        72.17
_diffrn_reflns_theta_max         72.0228
_diffrn_reflns_theta_min         4.3397
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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    1.696
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.2302
_exptl_crystal_size_mid          0.1842
_exptl_crystal_size_min          0.1392
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0476P)^2^+3.5519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                6052
_reflns_number_total             6443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4008685_si_002_3.cif
_cod_data_source_block           co_mimo37
_cod_original_cell_volume        3281.79(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4335483
_cell_oxdiff_length_a            8.3833(2)
_cell_oxdiff_length_b            19.2039(5)
_cell_oxdiff_length_c            20.5852(6)
_cell_oxdiff_angle_alpha         90.039(2)
_cell_oxdiff_angle_beta          98.003(2)
_cell_oxdiff_angle_gamma         90.015(2)
_cell_oxdiff_volume              3281.79(16)
_cell_oxdiff_measurement_reflns_used 30911
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C30H33Cl2Cu1N5O15