Counter-ligand control of the electronic structure in dinuclear copper-tetrakisguanidine complexes.
Ziesak, Alexandra; Wesp, Tobias; Hübner, Olaf; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19111–19125; doi:10.1039/c5dt03270a

data_7037109
_publ_section_title
;
 Counter-ligand control of the electronic structure in dinuclear
 copper-tetrakisguanidine complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19111
_journal_page_last               19125
_journal_paper_doi               10.1039/c5dt03270a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C23 H34 Cu I N9, I3'
_chemical_formula_sum            'C23 H34 Cu I4 N9'
_chemical_formula_weight         1007.73
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                hi_az7
_audit_creation_date
;
'Wed Dec 04 15:27:56 2013'
;
_audit_update_record
;
2015-07-20 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.27369(16)
_cell_length_b                   12.65803(14)
_cell_length_c                   20.9347(3)
_cell_measurement_reflns_used    21476
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      70.2970
_cell_measurement_theta_min      4.1500
_cell_volume                     3252.43(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-13); 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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -13.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 34

  2 omega  -69.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -90.0000 50

  3 omega  -58.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 25

  4 omega  -25.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -60.0000 94

  5 omega  -12.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -90.0000 29

  6 omega  -29.00   11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   79.0000    1.0000 40

  7 omega   18.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 43

  8 omega  -69.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 88

  9 omega   -3.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   79.0000   80.6249 37

 10 omega  -10.00   15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   80.0000  -57.8676 25

 11 omega    6.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000 -162.9454 25

 12 omega   11.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000   86.7515 25

 13 omega   13.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000   36.9300 25

 14 omega   10.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000 -119.7007 25

 15 omega   10.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  -68.8246 26

 16 omega   15.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -23.4109 26

 17 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000 -173.4093 25

 18 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -86.3998 25

 19 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   99.8763 25

 20 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -55.9195 25

 21 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -89.9033 25

 22 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  122.9424 25

 23 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -156.7237 25

 24 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  112.3714 25

 25 omega   34.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 26

 26 omega   -6.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -180.0000 52

 27 omega   69.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000   78.6628 27

 28 omega   27.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -180.0000 26

 29 omega   24.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 28

 30 omega   24.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -67.8439 31

 31 omega   24.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 26

 32 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  140.2373 25

 33 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   29.8151 25

 34 omega   24.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -19.6440 31

 35 omega   34.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 26

 36 omega   25.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000   78.6628 26

 37 omega   27.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 26

 38 omega   30.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 25

 39 omega   28.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -109.5457 26

 40 omega  -13.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000  -80.0000  -63.7532 86

 41 omega   34.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   71.0000   99.6399 26

 42 omega   49.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   64.0000  130.9714 34

 43 omega   31.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000  -77.4238 26

 44 omega   31.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -179.4980 26

 45 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000 -152.0344 26

 46 omega   34.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   17.2126 26

 47 omega   -8.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000 -162.4377 101

 48 omega   83.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000 -152.0344 26

 49 omega   33.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000 -111.0061 39

 50 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000  102.7951 26

 51 omega   52.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   68.0000  175.7256 27

 52 omega   39.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   69.0000   72.3957 26

 53 omega   38.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000  -17.3604 31

 54 omega   52.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   68.0000 -153.1087 27

 55 omega   47.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   69.0000   93.5793 31

 56 omega   -5.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000   10.3730 103

 57 omega   39.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000   70.4458 25

 58 omega   90.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   64.0000  -59.1921 37

 59 omega   44.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   64.0000  -59.1921 42

 60 omega   44.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000   -0.1924 27

 61 omega   41.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000 -174.2409 26

 62 omega   25.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -78.0000  126.6710 55

 63 omega   53.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000 -105.8589 27

 64 omega   55.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000   57.4960 45

 65 omega   89.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000  -25.1615 25

 66 omega   45.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000  -25.1615 39

 67 omega   77.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -79.0000  106.3776 26

 68 omega   46.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000 -135.4169 25

 69 omega   44.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000 -105.2724 50

 70 omega   48.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000  143.1806 30

 71 omega   45.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  -49.5511 37

 72 omega   56.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   63.0000   94.3996 43

 73 omega   55.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   69.0000    8.4906 44

 74 omega   49.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  149.1831 25

 75 omega   56.00  144.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   62.0000 -145.2785 88

 76 omega   58.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   59.0000  126.4098 84

 77 omega   48.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  -64.2598 29

 78 omega   49.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000   19.1058 27

 79 omega   59.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000  -14.9632 50

 80 omega   58.00   85.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000 -112.4939 27

 81 omega   59.00   85.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   65.0000  120.5519 26

 82 omega   57.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000   12.7188 35

 83 omega   67.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   60.0000  -92.7238 83

 84 omega   52.00   83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   77.0000  -33.9608 31

 85 omega   61.00  118.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   58.0000   57.2156 57

 86 omega   60.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   62.0000  174.0146 47

 87 omega   63.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   64.0000 -168.8069 27

 88 omega   57.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   76.0000   58.3131 56

 89 omega   67.00  129.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   64.0000   28.2884 62

 90 omega   58.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   77.0000 -132.0726 28

 91 omega   56.00   82.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   77.0000 -153.7099 26

 92 omega   66.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   73.0000   48.0709 36

 93 omega   67.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   73.0000 -141.1740 31

 94 omega   75.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   68.0000   66.8296 28

 95 omega   75.00  163.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   67.0000   65.7577 88

 96 omega   74.00  167.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   74.0000  -46.8541 93

 97 omega   68.00  125.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   77.0000  124.0280 57

 98 omega  143.00  168.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   68.0000  -95.4358 25

 99 omega   80.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   68.0000  -95.4358 36

100 omega   71.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  123.5120 34

101 omega   85.00  174.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 89

102 omega   38.00  119.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   28.5121 81

103 omega   79.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

104 omega   79.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

105 omega   86.00  134.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 48

106 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 26

107 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

108 omega   38.00  139.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -122.0000 101

109 omega  119.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 58

110 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

111 omega   78.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 98

112 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

113 omega   78.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 99

114 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

115 omega  115.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 62

116 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

117 omega   78.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 100

118 omega   78.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 98

119 omega   85.00  174.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 89

120 omega  127.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 51

121 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

122 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 26

123 omega   78.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -31.5981 25

124 omega   85.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 90

125 omega   94.00  153.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   69.0000 -166.8411 59

126 omega   86.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 85

127 omega   75.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  -15.5020 27

128 omega   74.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -74.9177 43

129 omega   37.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -74.9177 32

130 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   74.0000 -127.1676 26

131 omega   87.00  166.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   60.0000  116.6129 79

132 omega   83.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  146.4754 27

133 omega   72.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  106.0079 68

134 omega   49.00  127.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  178.5600 78

135 omega  113.00  139.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -56.3966 26

136 omega   82.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -56.3966 25

137 omega   43.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   69.7155 68

138 omega   83.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -30.0000 34

139 omega   85.00  174.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 89

140 omega   90.00  141.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 51

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      -0.0629575000
_diffrn_orient_matrix_UB_12      -0.0920469000
_diffrn_orient_matrix_UB_13      -0.0310303000
_diffrn_orient_matrix_UB_21      0.0369060000
_diffrn_orient_matrix_UB_22      -0.0737103000
_diffrn_orient_matrix_UB_23      0.0543771000
_diffrn_orient_matrix_UB_31      -0.1020948000
_diffrn_orient_matrix_UB_32      0.0300344000
_diffrn_orient_matrix_UB_33      0.0387189000
_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  0.180
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.823
_diffrn_reflns_theta_min         4.081
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    30.982
_exptl_absorpt_correction_T_max  0.193
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.2386
_exptl_crystal_size_mid          0.1494
_exptl_crystal_size_min          0.1077
_refine_diff_density_max         4.856
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+21.0922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3087
_reflns_number_total             3277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03270a2.cif
_cod_data_source_block           hi_az7
_cod_database_code               7037109
_audit_block_refno               1923
_audit_block_usercomment         'hi_aztk1, irregular, black'
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C23 H34 Cu1 I4 N9'
_chemical_oxdiff_usercomment     'hi_aztk1, irregular, black'
_shelx_estimated_absorpt_t_max   0.148
_shelx_estimated_absorpt_t_min   0.148
_reflns_odcompleteness_completeness 99.97
_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:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              61173
_cell_oxdiff_length_a            12.2759(3)
_cell_oxdiff_length_b            12.6600(3)
_cell_oxdiff_length_c            20.9278(5)
_cell_oxdiff_angle_alpha         90.0703(19)
_cell_oxdiff_angle_beta          90.046(2)
_cell_oxdiff_angle_gamma         90.031(2)
_cell_oxdiff_volume              3252.43(14)
_cell_oxdiff_measurement_reflns_used 21476