Brominated CF3-allyl alcohols as multicentered electrophiles in TfOH promoted reactions with arenes
Kazakova, Anna N.; Iakovenko, Roman O.; Boyarskaya, Irina A.; Ivanov, Alexander Yu.; Avdontceva, Margarita S.; Zolotarev, Andrei A.; Panikorovsky, Taras L.; Starova, Galina L.; Nenajdenko, Valentine G.; Vasilyev, Aleksander V.; Organic Chemistry Frontiers 4 (2017) 255–; doi:10.1039/C6QO00643D

data_1553584
_publ_section_title
;
 Brominated CF3-allyl alcohols as multicentered electrophiles in TfOH
 promoted reactions with arenes
;
_journal_issue                   2
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              255
_journal_paper_doi               10.1039/C6QO00643D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C16 H11 Br2 F3'
_chemical_formula_sum            'C16 H11 Br2 F3'
_chemical_formula_weight         420.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-08-09 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                97.673(2)
_cell_angle_beta                 97.146(2)
_cell_angle_gamma                106.455(3)
_cell_formula_units_Z            4
_cell_length_a                   7.1399(2)
_cell_length_b                   9.7404(3)
_cell_length_c                   22.8361(6)
_cell_measurement_reflns_used    16076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9650
_cell_measurement_theta_min      3.9550
_cell_volume                     1487.32(8)
_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  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
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omega____ theta____ kappa____ phi______ frames
    -      -40.3787   33.0000  118.0000 25

  2 omega  -50.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -30.0000 86

  3 omega  -62.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   57.0000   60.0000 95

  4 omega -112.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -180.0000 97

  5 omega   14.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000  120.0000 64

  6 omega   88.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000   30.0000 34

  7 omega   38.00   88.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 50

  8 omega   82.00  139.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  150.0000 57

  9 omega   74.00   99.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 25

 10 omega   84.00  155.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   60.0000 71

 11 omega  127.00  167.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 40

 12 omega   37.00   76.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 39

 13 omega   86.00  132.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 46

 14 omega  125.00  177.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -60.0000 52

 15 omega   85.00  113.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 28

 16 omega  109.00  177.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 68

 17 omega   89.00  115.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 26

 18 omega   36.00   61.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 25

 19 omega  112.00  138.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 26

 20 omega   40.00   94.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 54

 21 omega   60.00   96.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  150.0000 36

 22 omega  115.00  145.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  150.0000 30

 23 omega   35.00   73.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 38

 24 omega   38.00   65.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 27

 25 omega   69.00  114.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 45

 26 omega   67.00  106.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 39

 27 omega   36.00   90.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 54

 28 omega   54.00   79.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -60.0000 25

 29 omega   55.00   94.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 39

 30 omega   99.00  142.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -120.0000 43

 31 omega   58.00   84.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 26

 32 omega   29.00   71.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 42

 33 omega   70.00  110.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -90.0000   80.1221 40

 34 omega   76.00  113.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 37

 35 omega  120.00  154.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 34

 36 omega   35.00   66.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 31

 37 omega   55.00   80.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 25

 38 omega   45.00   73.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 28

 39 omega   95.00  122.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 27

 40 omega   71.00   98.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 27

 41 omega   80.00  105.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 25

 42 omega   54.00  115.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 61

 43 omega  125.00  150.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -150.0000 25

 44 omega  145.00  172.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 27

 45 omega   87.00  117.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -60.0000 30

 46 omega   32.00  107.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -83.0000  -91.6540 75

 47 omega -121.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -19.0000  -30.0000 124

 48 omega  -61.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -120.0000 46

 49 omega  -93.00  -68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -120.0000 25

 50 omega   57.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  -90.0000 59

 51 omega   10.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   80.0000  -63.8689 25

 52 omega    8.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   86.0000    5.8329 25

 53 omega    7.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   87.0000  134.4845 25

 54 omega   12.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   84.0000 -149.1265 25

 55 omega   12.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   84.0000  -14.4003 25

 56 omega   17.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000 -114.3568 25

 57 omega   18.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  -52.9147 25

 58 omega   22.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  151.6868 25

 59 omega   23.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   43.0875 25

 60 omega   31.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   76.0000  -37.8219 33

 61 omega   35.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  -96.4991 28

 62 omega   36.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   98.6848 27

 63 omega  106.00  133.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  -96.4991 27

 64 omega   35.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  -68.6818 27

 65 omega   35.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   23.4880 28

 66 omega  110.00  137.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   23.4880 27

 67 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  178.0113 26

 68 omega   39.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000 -155.9476 26

 69 omega   38.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000   60.7720 32

 70 omega   40.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   72.0000 -115.3198 35

 71 omega   38.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  131.0625 29

 72 omega   54.00   85.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -       84.0000   64.0000  -73.9210 31

 73 omega   59.00   86.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -       88.0000   58.0000 -117.5758 27

 74 omega   56.00   83.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -       88.0000   70.0000  -18.7294 27

 75 omega   60.00   89.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -       88.0000   56.0000  108.5222 29

 76 omega   61.00   89.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -       92.0000   66.0000   33.8229 28

 77 omega   61.00   86.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -       92.0000   70.0000  156.7869 25

 78 omega   80.00  111.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      112.0000   69.0000 -119.9141 31

 79 omega  134.00  167.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -150.0000 33

 80 omega   84.00  121.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 37

 81 omega   87.00  119.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -150.0000 32

 82 omega   79.00  106.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 27

 83 omega  140.00  168.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 28

 84 omega   80.00  105.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 25

 85 omega   83.00  157.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 74

 86 omega   87.00  169.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 82

 87 omega   84.00  114.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -60.0000 30

 88 omega   81.00  121.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 40

 89 omega   86.00  126.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 40

 90 omega   80.00  105.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 25

 91 omega  142.00  178.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 36

 92 omega   85.00  163.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 78

 93 omega   80.00  121.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 41

 94 omega  119.00  144.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 25

 95 omega  125.00  154.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 29

 96 omega   80.00  109.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 29

 97 omega   79.00  108.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 29

 98 omega  141.00  167.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 26

 99 omega   80.00  124.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 44

100 omega   79.00  105.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 26

101 omega  115.00  155.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 40

102 omega   79.00  104.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 25

103 omega  139.00  165.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 26

104 omega   83.00  110.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 27

105 omega   79.00  119.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 40

106 omega  116.00  143.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 27

107 omega   79.00  107.00   1.0000    1.4400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1863982000
_diffrn_orient_matrix_UB_12      0.0828748000
_diffrn_orient_matrix_UB_13      -0.0228947000
_diffrn_orient_matrix_UB_21      -0.1042950000
_diffrn_orient_matrix_UB_22      0.1100598000
_diffrn_orient_matrix_UB_23      -0.0183225000
_diffrn_orient_matrix_UB_31      0.0807142000
_diffrn_orient_matrix_UB_32      0.0953914000
_diffrn_orient_matrix_UB_33      0.0625528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.956
_diffrn_reflns_theta_min         3.965
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05657
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+0.1069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5173
_reflns_number_total             5637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00643d4.cif
_cod_data_source_block           amp-1
_cod_depositor_comments
;

2022-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1487.30(8)
_cod_original_formula_moiety     '2(C16 H11 Br2 F3)'
_cod_original_formula_sum        'C32 H22 Br4 F6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     840.13
_cod_database_code               1553584
_chemical_oxdiff_formula         'O3 N3 C10 H4 Br2'
_reflns_odcompleteness_completeness 94.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2A(H2A), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C14(H14), C7(H7), C7A(H7A), C8A(H8A), C8(H8), C12(H12), C13(H13),
 C6(H6), C16(H16), C9(H9), C6A(H6A), C15(H15), C10(H10), C14A(H14A), C16A(H16A),
  C13A(H13A), C10A(H10A), C15A(H15A), C9A(H9A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'