Mechanism of generation of closo-decaborato amidrazones. Intramolecular non-covalent B‒H⋯π(Ph) interaction determines stabilization of the configuration around the amidrazone CN bond
Burianova, Valeria K.; Bolotin, Dmitrii S.; Mikherdov, Alexander S.; Novikov, Alexander S.; Mokolokolo, Pennie Petrus; Roodt, Andreas; Boyarskiy, Vadim P.; Dar’in, Dmitry; Krasavin, Mikhail; Suslonov, Vitalii V.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.; New Journal of Chemistry 42 (2018) 8693–; doi:10.1039/C8NJ01018H

data_7057272
_publ_section_title
;
 Mechanism of generation of closo-decaborato amidrazones. Intramolecular
 non-covalent B--H&#x22EF;\p(Ph) interaction determines stabilization of
 the configuration around the amidrazone C&#xE001;N bond
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8693
_journal_paper_doi               10.1039/C8NJ01018H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C25 H22 P, C3 H18 B10 N3, C2 H3 N'
_chemical_formula_sum            'C30 H43 B10 N4 P'
_chemical_formula_weight         598.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.0434(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.90674(10)
_cell_length_b                   15.16308(10)
_cell_length_c                   15.28286(11)
_cell_measurement_reflns_used    27400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2320
_cell_measurement_theta_min      2.8890
_cell_volume                     3319.88(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -33.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000   90.0000 31

  2 omega  -88.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  178.0000   90.0000 52

  3 omega -115.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  -30.0000 102

  4 omega  -72.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000 -150.0000 55

  5 omega   92.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354 -178.0000 -120.0000 37

  6 omega   75.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -60.0000 45

  7 omega  113.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 32

  8 omega   89.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -120.0000 26

  9 omega   77.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 26

 10 omega   80.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 26

 11 omega   87.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -180.0000 32

 12 omega   64.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 32

 13 omega   53.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 35

 14 omega   49.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 30

 15 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 53

 16 omega   92.00  137.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -120.0000 45

 17 omega  153.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -120.0000 25

 18 omega  134.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -30.0000 43

 19 omega  104.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -90.0000 40

 20 omega  102.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000    0.0000 26

 21 omega   93.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 85

 22 omega  137.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -60.0000 37

 23 omega   59.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -30.0000 29

 24 omega   64.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 26

 25 omega   58.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 25

 26 omega   78.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 29

 27 omega   78.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   30.0000 30

 28 omega   95.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 25

 29 omega   62.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 26

 30 omega   42.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 28

 31 omega   36.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 25

 32 omega   31.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  150.0000 52

 33 omega   40.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 36

 34 omega   51.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   60.0000 39

 35 omega   65.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -30.0000 41

 36 omega   42.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 25

 37 omega -104.00  -75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  150.0000 29

 38 omega  -48.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000  -30.0000 80

 39 omega   90.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000  -90.0000 26

 40 omega   11.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -99.0000  -60.0000 54

 41 omega   86.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 45

 42 omega   48.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 33

 43 omega  109.00  135.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  158.0000 -169.3835 26

 44 omega   39.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -180.0000 25

 45 omega   76.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 26

 46 omega   92.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  150.0000 26

 47 omega  130.00  156.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   90.0000 26

 48 omega   57.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 38

 49 omega  120.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 25

 50 omega   85.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -30.0000 38

 51 omega  131.00  162.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 31

 52 omega   34.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 27

 53 omega   52.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  150.0000 45

 54 omega   95.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 26

 55 omega  151.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000   90.0000 26

 56 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000    0.0000 26

 57 omega   67.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 47

 58 omega   50.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 26

 59 omega  138.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -30.0000 37

 60 omega   86.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   30.0000 26

 61 omega   45.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 26

 62 omega   84.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 25

 63 omega   67.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   60.0000 42

 64 omega  141.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -150.0000 25

 65 omega   71.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 26

 66 omega   57.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 26

 67 omega   43.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  120.0000 25

 68 omega  153.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -30.0000 25

 69 omega  114.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 64

 70 omega   60.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -26.7099 26

 71 omega   61.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -150.0000 26

 72 omega   63.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 25

 73 omega   86.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 26

 74 omega   88.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -90.0000 33

 75 omega  123.00  150.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 27

 76 omega   99.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -129.0000   61.0000 25

 77 omega  107.00  133.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 26

 78 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  120.0000 26

 79 omega   45.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -32.0000  172.4771 43

 80 omega   41.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   56.4099 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0439255000
_diffrn_orient_matrix_UB_12      -0.0133036000
_diffrn_orient_matrix_UB_13      0.1028733000
_diffrn_orient_matrix_UB_21      0.0010863000
_diffrn_orient_matrix_UB_22      0.1005916000
_diffrn_orient_matrix_UB_23      0.0143103000
_diffrn_orient_matrix_UB_31      -0.0981992000
_diffrn_orient_matrix_UB_32      -0.0048418000
_diffrn_orient_matrix_UB_33      0.0144247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56591
_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         72.475
_diffrn_reflns_theta_min         3.667
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0469P)^2^+2.8227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6332
_reflns_number_total             6588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01018h2.cif
_cod_data_source_block           phch2pph3_3a
_cod_depositor_comments
'Adding full bibliography for 7057270--7057276.cif.'
_cod_original_cell_volume        3319.87(4)
_cod_database_code               7057272
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'B10 P N3 C30'
_reflns_odcompleteness_completeness 94.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S \\sim C4S-C3S
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) = Uanis(N1S)
Uanis(C3S) = Uanis(N2S) = Uanis(C4S)
Uanis(P1B) = Uanis(P1A)
Uanis(C20B) = Uanis(C21A)
Uanis(C24B) = Uanis(C25A)
Uanis(C25B) = Uanis(C26A)
Uanis(C23A) = Uanis(C22B)
Uanis(C22A) = Uanis(C21B)
Uanis(C23B) = Uanis(C24A)
Uanis(C13B) = Uanis(C10A)
Uanis(C9B) = Uanis(C14A)
Uanis(C10B) = Uanis(C13A)
Uanis(C11B) = Uanis(C12A)
Uanis(C12B) = Uanis(C11A)
Uanis(C19B) = Uanis(C4A)
Uanis(C16B) = Uanis(C7A)
Uanis(C17A) = Uanis(C6B)
Uanis(C5B) = Uanis(C18A)
Uanis(C7B) = Uanis(C16A)
Uanis(C4B) = Uanis(C19A)
Uanis(C3B) = Uanis(C20A)
Uanis(C8B) = Uanis(C9A)
4. Others
 Sof(P1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C11B)=
 Sof(H11D)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=
 Sof(H17B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(C25B)=
 Sof(H25B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=
 Sof(H23B)=Sof(C24B)=Sof(H24C)=1-FVAR(1)
 Sof(P1A)=Sof(C11A)=Sof(H8)=Sof(C7A)=Sof(H28)=Sof(C15A)=Sof(C19A)=Sof(H38)=
 Sof(C9A)=Sof(C13A)=Sof(H20)=Sof(C17A)=Sof(H29)=Sof(C25A)=Sof(H37)=Sof(C21A)=
 Sof(C8A)=Sof(H35)=Sof(C10A)=Sof(H12)=Sof(C12A)=Sof(H15)=Sof(C14A)=Sof(H13)=
 Sof(C16A)=Sof(H31)=Sof(C18A)=Sof(H36)=Sof(C20A)=Sof(H42)=Sof(C22A)=Sof(H10)=
 Sof(C23A)=Sof(H26)=Sof(C24A)=Sof(H33)=Sof(C26A)=Sof(H23)=Sof(C2A)=Sof(H24A)=
 Sof(H24B)=Sof(C3A)=Sof(C4A)=Sof(H9)=Sof(C5A)=Sof(H34)=Sof(C6A)=Sof(H39)=FVAR(1)
 Sof(N2S)=Sof(C3S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=1-FVAR(2)
 Sof(C1S)=Sof(C2S)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(N1S)=FVAR(2)
5.a Rotating group:
 N3(H3A,H3C)
5.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2(H2A,H2B), C2A(H24A,H24B)
5.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C11B(H11D), C12B(H12B),
 C13B(H13B), C9B(H9B), C10B(H10B), C19B(H19B), C18B(H18B), C17B(H17B),
 C16B(H16B), C15B(H15B), C25B(H25B), C21B(H21B), C22B(H22B), C23B(H23B),
 C24B(H24C), N1(H1), N2(H2), C11A(H8), C7A(H28), C19A(H38), C13A(H20),
 C17A(H29), C25A(H37), C8A(H35), C10A(H12), C12A(H15), C14A(H13), C16A(H31),
 C18A(H36), C20A(H42), C22A(H10), C23A(H26), C24A(H33), C26A(H23), C4A(H9),
 C5A(H34), C6A(H39)
5.d Fitted hexagon refined as free rotating group:
 C11B(C12B,C13B,C8B,C9B,C10B), C19B(C18B,C17B,C16B,C15B,C14B), C25B(C20B,C21B,
 C22B,C23B,C24B)
5.e Idealised Me refined as rotating group:
 C3(H3D,H3E,H3F), C4S(H4SA,H4SB,H4SC), C2S(H11A,H11B,H11C)
5.f Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8A), B9(H9A), B10(H10A)
;
_shelx_res_checksum              30745
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