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_4343965
_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         'C43 H41 N4 P2, C7 H8, C F3 O3 S'
_chemical_formula_sum            'C51 H49 F3 N4 O3 P2 S'
_chemical_formula_weight         916.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_tro100
_audit_creation_date
;
'Fri Sep 26 11:19:21 2014'
;
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
'18.05.2015 16:07:46 CEST UTC+02:00  encif 1.32'
_cell_angle_alpha                90
_cell_angle_beta                 94.0975(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.42663(7)
_cell_length_b                   14.30277(10)
_cell_length_c                   31.0113(2)
_cell_measurement_reflns_used    77630
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.7570
_cell_measurement_theta_min      4.2050
_cell_volume                     4612.88(5)
_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
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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 0.996
_diffrn_measurement_details
;
  1 omega  -26.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   73.0000  -30.0000 59

  2 omega   44.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   73.0000  -30.0000 25

  3 omega   74.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   73.0000  -30.0000 29

  4 omega    9.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -73.0000 -160.0000 25

  5 omega   80.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000  -30.0000 26

  6 omega   63.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -73.0000 -160.0000 25

  7 omega  -21.00   13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 34

  8 omega   33.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 26

  9 omega  -21.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -73.0000 -160.0000 41

 10 omega  -40.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -180.0000 113

 11 omega  -58.00  -33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -73.0000 -160.0000 25

 12 omega  -44.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 114

 13 omega   -4.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   78.0000  -75.0982 34

 14 omega    6.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000  146.6337 25

 15 omega    6.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000  -52.2919 28

 16 omega    7.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000   25.9278 28

 17 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  -15.4100 25

 18 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   94.2161 25

 19 omega   14.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  132.0784 25

 20 omega   14.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -168.1276 25

 21 omega   18.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000  102.2886 26

 22 omega   18.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -124.5804 27

 23 omega   18.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -28.9926 25

 24 omega   19.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   55.3146 25

 25 omega   18.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -94.4063 25

 26 omega   19.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -70.8863 25

 27 omega   18.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  164.9855 25

 28 omega   19.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  159.0653 25

 29 omega   31.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 26

 30 omega   23.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   15.1596 25

 31 omega   24.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 25

 32 omega   24.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 26

 33 omega   26.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 26

 34 omega  -16.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   90.0000 99

 35 omega   24.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 26

 36 omega   26.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 26

 37 omega   24.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 26

 38 omega   30.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  170.0607 26

 39 omega   29.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  119.2822 26

 40 omega   29.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -95.0054 30

 41 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  170.0607 26

 42 omega   58.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  170.0607 25

 43 omega   31.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000    0.8799 26

 44 omega   66.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000 -155.9269 45

 45 omega   28.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -131.5474 26

 46 omega   28.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -25.0539 26

 47 omega   28.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  100.3999 26

 48 omega   32.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   73.0000 -155.9269 29

 49 omega   28.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   27.3309 30

 50 omega   29.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -46.9095 27

 51 omega   36.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   70.0000   61.7153 28

 52 omega   41.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   71.0000   -5.5481 26

 53 omega   32.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000  118.4239 32

 54 omega   38.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000  157.2713 26

 55 omega   36.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000  -40.7294 26

 56 omega   73.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000   57.0730 55

 57 omega   40.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000   57.0730 27

 58 omega   60.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000  168.9401 27

 59 omega   39.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   71.0000  -37.7773 26

 60 omega   37.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000  129.8022 25

 61 omega   87.00  133.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   65.0000   15.2473 46

 62 omega   43.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   65.0000   15.2473 38

 63 omega   78.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000  129.8022 58

 64 omega   40.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   75.1516 32

 65 omega   47.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000 -104.3404 48

 66 omega   43.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   71.0000 -124.5751 26

 67 omega   41.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  -73.4292 28

 68 omega   41.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000   88.8511 29

 69 omega   41.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  158.7627 26

 70 omega   49.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   63.0000  154.4235 27

 71 omega   47.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000    9.4170 26

 72 omega   47.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   -3.3068 26

 73 omega   47.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000  177.9039 26

 74 omega   61.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -79.0000   89.0333 37

 75 omega   46.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   34.9165 31

 76 omega   50.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000 -129.7752 31

 77 omega   49.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000  116.1004 26

 78 omega   54.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   68.0000 -106.7914 43

 79 omega    4.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000 -112.5538 74

 80 omega   52.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   68.0000 -161.5397 59

 81 omega   54.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   57.0000  122.9740 89

 82 omega    4.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -78.0000  -47.4487 101

 83 omega   50.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  115.0499 26

 84 omega   59.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   56.0000  157.9797 26

 85 omega   52.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  -65.5218 39

 86 omega   50.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  -54.9774 96

 87 omega   48.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000    3.3014 26

 88 omega   55.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  165.0423 26

 89 omega   52.00   78.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   77.0000    0.4010 26

 90 omega   53.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   76.0000 -103.7931 35

 91 omega   58.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   67.0000   40.3029 35

 92 omega   59.00  136.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   67.0000   76.2940 77

 93 omega   55.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   71.0000 -125.0674 33

 94 omega   59.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   68.0000   57.5486 91

 95 omega   55.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000  111.0337 25

 96 omega   52.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   77.0000  -39.7126 100

 97 omega   66.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   57.0000  147.1531 25

 98 omega   65.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   54.0000  136.4304 37

 99 omega   65.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   69.0000  157.8021 34

100 omega   59.00  154.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000 -160.4927 95

101 omega   70.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000  -79.0000   64.8324 25

102 omega   63.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   66.0000   -4.0097 38

103 omega   66.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   69.0000  145.3531 27

104 omega   70.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   64.0000   59.7757 26

105 omega   61.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   75.0000 -175.3327 25

106 omega   70.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   49.0000   96.3111 29

107 omega   72.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   68.0000 -106.1248 26

108 omega   73.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   62.0000  168.9046 70

109 omega   74.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   55.0000  -73.0317 34

110 omega   69.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   75.0000  124.9804 25

111 omega   68.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   77.0000  -75.5651 34

112 omega   69.00  125.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   75.0000   26.0985 56

113 omega   79.00  145.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   44.0000  -93.5452 66

114 omega   83.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   57.0000   94.2099 28

115 omega  152.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

116 omega   78.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

117 omega  153.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 25

118 omega  143.00  169.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

119 omega   78.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

120 omega   86.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 89

121 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 90

122 omega   79.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 26

123 omega   85.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 26

124 omega   37.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -157.3819 69

125 omega   83.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

126 omega   78.00  159.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 81

127 omega   85.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 89

128 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 90

129 omega   79.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

130 omega   37.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -93.6646 101

131 omega   78.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 99

132 omega   78.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

133 omega   80.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

134 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   72.0000  168.4263 26

135 omega   53.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -40.6662 51

136 omega   53.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   86.4506 48

137 omega  153.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

138 omega   78.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

139 omega  136.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 38

140 omega   85.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 26

141 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 100

142 omega   38.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  160.9064 63

143 omega   68.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000    5.4263 26

144 omega   78.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   79.7750 25

145 omega   85.00  161.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 76

146 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 90

147 omega   92.00  118.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -60.0000 26

148 omega   73.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   -4.8235 31

149 omega   93.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 82

150 omega   85.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  116.0831 26

151 omega   85.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 90

152 omega   39.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 99

153 omega  -72.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -30.0000 98

154 omega  -44.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 117

155 omega  -44.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -90.0000 117

156 phi    120.00  240.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000   40.0000     -     120

157 omega  -26.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000   90.0000 98

158 omega  -44.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -30.0000 117

159 omega   -7.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   76.0000  -51.0180 99

160 omega   -5.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   79.0000   76.4003 52

161 omega   -1.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   71.0000 -106.9879 96

162 omega   14.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  132.0784 32

163 omega   18.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -94.4063 28

164 omega   -9.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -79.0000  -57.3439 102

165 omega   47.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   72.0000  177.9039 96

166 omega    3.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000 -112.5538 103

167 omega   54.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   59.0000 -129.4056 88

168 omega   46.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000   -3.3068 97

169 omega   55.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   48.0000   94.5005 94

170 omega   48.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000    3.3014 100

171 omega   52.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  -65.5218 95

172 omega    8.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -78.0000   95.7704 101

173 omega   50.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  -54.9774 97

174 omega   56.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   50.0000   75.1048 92

175 omega   50.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000  115.0499 97

176 omega    7.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  165.0423 103

177 omega   57.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   56.0000  157.9797 90

178 omega   57.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   58.0000  -97.9581 90

;
_diffrn_measurement_device       'four-circle 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      0.1475692000
_diffrn_orient_matrix_UB_12      0.0092462000
_diffrn_orient_matrix_UB_13      0.0039098000
_diffrn_orient_matrix_UB_21      -0.0082824000
_diffrn_orient_matrix_UB_22      0.0622959000
_diffrn_orient_matrix_UB_23      0.0402445000
_diffrn_orient_matrix_UB_31      0.0097796000
_diffrn_orient_matrix_UB_32      -0.0873938000
_diffrn_orient_matrix_UB_33      0.0290752000
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            171575
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.852
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0384P)^2^+3.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8387
_reflns_number_total             8846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01292_si_003.cif
_cod_data_source_block           ga_tro100
_cod_depositor_comments
'Adding full bibliography for 4343960--4343970.cif.'
_cod_original_cell_volume        4612.89(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4343965
_audit_block_refno               2189
_audit_block_usercomment         'tr1460 plate yellow'
_chemical_oxdiff_formula         'C51 H49 F3 N4 O3 P2 S1'
_chemical_oxdiff_usercomment     'tr1460 plate yellow'
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.843
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2014/7
_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:
 C4(H4), C6(H6), C13(H13), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
  C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C57(H57A,H57B,H57C)
;
_shelx_res_checksum              28229
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            10.42719(12)
_cell_oxdiff_length_b            14.30133(17)
_cell_oxdiff_length_c            31.0131(3)
_cell_oxdiff_angle_alpha         90.0255(9)
_cell_oxdiff_angle_beta          94.1043(8)
_cell_oxdiff_angle_gamma         89.9760(9)
_cell_oxdiff_volume              4612.89(9)
_cell_oxdiff_measurement_reflns_used 77630