Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study.
Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.; Inorganic chemistry 54 (2015) 7636–7644; doi:10.1021/acs.inorgchem.5b01292

data_4343961
_publ_section_title
;
 Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A
 Combined Experimental and Computational Study.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7636
_journal_page_last               7644
_journal_paper_doi               10.1021/acs.inorgchem.5b01292
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C F3 O3 S, C19 H25 N2'
_chemical_formula_sum            'C20 H25 F3 N2 O3 S'
_chemical_formula_weight         430.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                ga_tro101
_audit_creation_date
;
'Mon Oct 06 10:33:11 2014'
;
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
'18.05.2015 15:36:47 CEST UTC+02:00  encif 1.32'
_cell_angle_alpha                87.363(2)
_cell_angle_beta                 83.254(2)
_cell_angle_gamma                86.9177(14)
_cell_formula_units_Z            4
_cell_length_a                   9.07647(17)
_cell_length_b                   15.1715(2)
_cell_length_c                   15.5450(6)
_cell_measurement_reflns_used    21369
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.5090
_cell_measurement_theta_min      4.0160
_cell_volume                     2121.01(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -26.00   11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 37

  2 omega   30.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 40

  3 omega   17.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 53

  4 omega   14.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 33

  5 omega  -44.00   12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 56

  6 omega  -44.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 46

  7 omega  -41.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -30.0000 54

  8 omega  -20.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000   80.0000  149.8538 29

  9 omega    5.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   80.0000  -50.1020 38

 10 omega    6.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000 -172.7332 25

 11 omega    8.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   77.0000   95.3285 33

 12 omega   11.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000   -7.9017 25

 13 omega   15.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   78.0000   24.4483 27

 14 omega   14.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   78.0000 -159.1515 25

 15 omega   15.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000 -129.5675 25

 16 omega   14.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000   93.7001 25

 17 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  115.1773 25

 18 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -92.3359 25

 19 omega   19.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -50.7771 26

 20 omega   20.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -179.5972 25

 21 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -22.0599 25

 22 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000   63.4599 25

 23 omega   24.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   47.9581 27

 24 omega   27.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 28

 25 omega   25.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 25

 26 omega   24.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 27

 27 omega  -14.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000    0.0000 88

 28 omega   24.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 31

 29 omega   28.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 27

 30 omega   32.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 27

 31 omega   27.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 27

 32 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 26

 33 omega   25.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 28

 34 omega   29.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   -8.7831 58

 35 omega   30.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -119.5123 25

 36 omega   87.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000  130.1458 27

 37 omega   30.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   42.5275 27

 38 omega   31.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000  130.1458 27

 39 omega   40.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   75.8951 27

 40 omega  106.00  132.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   44.0624 26

 41 omega   35.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   44.0624 27

 42 omega   71.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   13.1851 27

 43 omega   32.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   13.1851 33

 44 omega   40.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000  120.1138 32

 45 omega   33.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  -99.4226 27

 46 omega   84.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000 -140.2561 27

 47 omega   39.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000  -68.6128 43

 48 omega   91.00  129.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   66.0000  -83.4170 38

 49 omega   49.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   66.0000  -83.4170 33

 50 omega   56.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   61.0000   41.7334 47

 51 omega   -5.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000  -62.7011 93

 52 omega   -4.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -79.0000  162.9093 99

 53 omega   39.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000 -140.2561 27

 54 omega   48.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   68.0000 -132.8705 27

 55 omega   49.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   58.0000   98.9449 86

 56 omega   47.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   71.0000    8.6970 26

 57 omega   52.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000  -98.1593 27

 58 omega   58.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  104.3190 27

 59 omega   48.00  130.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000  169.1241 82

 60 omega   55.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   67.0000 -102.2732 51

 61 omega   48.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  -49.7731 66

 62 omega   49.00  134.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000  -81.6983 85

 63 omega   54.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  109.7727 31

 64 omega   57.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   52.0000   33.0657 89

 65 omega   52.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000 -170.0330 28

 66 omega   69.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000   -0.8733 40

 67 omega   49.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   49.7740 43

 68 omega   67.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   67.0000 -167.3599 27

 69 omega   62.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   57.0000 -122.7472 29

 70 omega   54.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000   94.5226 29

 71 omega   54.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   74.0000  126.8419 32

 72 omega   62.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   76.0000  -39.0517 32

 73 omega   63.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000 -133.9054 26

 74 omega   69.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   64.0000  106.4058 31

 75 omega   65.00  127.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   72.0000  115.8448 62

 76 omega   65.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   75.0000  -72.8069 49

 77 omega   74.00  134.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   52.0000    8.4535 60

 78 omega   74.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   58.0000  163.7803 38

 79 omega   71.00  124.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   65.0000  143.3807 53

 80 omega   71.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   71.0000   35.8627 34

 81 omega   72.00  128.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   71.0000 -121.3624 56

 82 omega   72.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   72.0000  171.3330 28

 83 omega   81.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   54.0000  -44.4095 33

 84 omega   82.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 34

 85 omega   67.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -125.7262 42

 86 omega   85.00  149.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 64

 87 omega   86.00  143.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 57

 88 omega   85.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 36

 89 omega   39.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -125.7262 27

 90 omega   76.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -74.4576 63

 91 omega   86.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 73

 92 omega  143.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 27

 93 omega   79.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 27

 94 omega   39.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  100.3845 69

 95 omega   80.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 33

 96 omega   80.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 27

 97 omega   78.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 99

 98 omega   86.00  173.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 87

 99 omega   78.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

100 omega  133.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 45

101 omega   78.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

102 omega   80.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 97

103 omega  114.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   35.5741 25

104 omega   79.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

105 omega   38.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   35.5741 64

106 omega   78.00  174.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 96

107 omega  112.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 66

108 omega   79.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 25

109 omega   82.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -60.0000 27

110 omega   85.00  137.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 52

111 omega   78.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 98

112 omega  133.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 44

113 omega   78.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

114 omega   78.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 99

115 omega   85.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 90

116 omega   86.00  174.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 88

117 omega   82.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   71.0000  -66.5232 29

118 omega  109.00  137.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -172.2576 28

119 omega   67.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -78.0000   78.9694 27

120 omega   49.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -172.2576 56

121 omega  -72.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000    0.0000 98

122 omega  -30.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   60.0000 100

123 omega  -44.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 117

124 omega  -11.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   76.0000   68.7424 99

125 omega   -5.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   72.0000  158.0832 96

126 omega   -3.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   75.0000  124.6924 99

127 omega    1.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   69.0000  -61.5586 93

128 omega   19.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -179.5972 28

129 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -22.0599 25

130 omega   19.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  115.1773 28

131 omega  -16.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -120.0000 100

132 omega   52.00  144.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   49.0000 -132.1662 92

133 omega   48.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000  169.1241 95

134 omega    3.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  104.3190 103

135 omega   47.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   71.0000    8.6970 96

136 omega    7.00  110.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000   -0.8733 103

137 omega   52.00  147.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  109.7727 95

138 omega   49.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000  -81.6983 99

139 omega   49.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   49.7740 99

140 omega   54.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   67.0000 -102.2732 92

141 omega   52.00  147.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000 -170.0330 95

142 omega   48.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  -49.7731 100

143 omega   57.00  147.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   57.0000   -7.5416 90

;
_diffrn_measurement_device       'four-circle 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      -0.0387189000
_diffrn_orient_matrix_UB_12      0.0323957000
_diffrn_orient_matrix_UB_13      0.0927924000
_diffrn_orient_matrix_UB_21      -0.1658526000
_diffrn_orient_matrix_UB_22      -0.0120175000
_diffrn_orient_matrix_UB_23      -0.0061411000
_diffrn_orient_matrix_UB_31      0.0165874000
_diffrn_orient_matrix_UB_32      -0.0957268000
_diffrn_orient_matrix_UB_33      0.0364242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.045
_diffrn_reflns_theta_min         4.009
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10184
_reflns_number_total             13322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01292_si_003.cif
_cod_data_source_block           ga_tro101_5
_cod_depositor_comments
'Adding full bibliography for 4343960--4343970.cif.'
_cod_database_code               4343961
_audit_block_refno               2197
_audit_block_usercomment         'tr1460 plate colourless'
_chemical_oxdiff_formula         'C40 H50 F6 N4 O6 S2'
_chemical_oxdiff_usercomment     'tr1460 plate colourless'
_shelx_estimated_absorpt_t_max   0.841
_shelx_estimated_absorpt_t_min   0.841
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5717(6) 0.4283(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group with stretchable bonds:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_shelx_res_checksum              33931
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            9.07647(17)
_cell_oxdiff_length_b            15.1715(2)
_cell_oxdiff_length_c            15.5450(6)
_cell_oxdiff_angle_alpha         87.363(2)
_cell_oxdiff_angle_beta          83.254(2)
_cell_oxdiff_angle_gamma         86.9177(14)
_cell_oxdiff_volume              2121.01(10)
_cell_oxdiff_measurement_reflns_used 21369
_cell_oxdiff_twin_number         2