Dehydropolymerization of H<sub>3</sub>B·NMeH<sub>2</sub> Using a [Rh(DPEphos)]<sup>+</sup> Catalyst: The Promoting Effect of NMeH<sub>2</sub>.
Adams, Gemma M.; Ryan, David E.; Beattie, Nicholas A.; McKay, Alasdair I.; Lloyd-Jones, Guy C; Weller, Andrew S.; ACS catalysis 9 (2019) 3657–3666; doi:10.1021/acscatal.9b00081

data_4514737
_publ_section_title
;
 Dehydropolymerization of H<sub>3</sub>B&#x00B7;NMeH<sub>2</sub> Using a
 [Rh(DPEphos)]<sup>+</sup> Catalyst: The Promoting Effect of
 NMeH<sub>2</sub>.
;
_journal_issue                   4
_journal_name_full               'ACS catalysis'
_journal_page_first              3657
_journal_page_last               3666
_journal_paper_doi               10.1021/acscatal.9b00081
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C73 H64 B2 N O2 P4 Rh2, Al C16 F36 O4'
_chemical_formula_sum            'C89 H64 Al B2 F36 N O6 P4 Rh2'
_chemical_formula_weight         2305.71
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.3850(10)
_cell_angle_beta                 102.6830(10)
_cell_angle_gamma                107.5450(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5138(2)
_cell_length_b                   18.5644(3)
_cell_length_c                   21.4620(3)
_cell_measurement_reflns_used    23761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.2630
_cell_measurement_theta_min      3.9480
_cell_volume                     5062.15(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -28.00   6.00   1.00    3.00    --   42.41 -38.00   0.00   34
  2  \w    102.00 128.00   1.00    3.00    --   42.41 178.00   0.00   26
  3  \w     57.00  87.00   1.00    3.00    --   42.41 178.00 120.00   30
  4  \w    100.00 129.00   1.00    3.00    --   42.41 178.00-150.00   29
  5  \w    -87.00 -24.00   1.00    3.00    --  -42.41 -38.00 120.00   63
  6  \w    -89.00 -23.00   1.00    3.00    --  -42.41 -38.00  60.00   66
  7  \w   -112.00 -42.00   1.00    3.00    --  -42.41 -38.00-150.00   70
  8  \w   -126.00 -38.00   1.00    3.00    --  -42.41 178.00-150.00   88
  9  \w     43.00  90.00   1.00   12.00    --  111.00 -30.00-120.00   47
 10  \w     79.00 177.00   1.00   12.00    --  111.00  15.00 -90.00   98
 11  \w    151.00 178.00   1.00   12.00    --  111.00  45.00 -60.00   27
 12  \w    145.00 172.00   1.00   12.00    --  111.00  45.00-150.00   27
 13  \w     94.00 177.00   1.00   12.00    --  111.00  45.00-180.00   83
 14  \w     97.00 131.00   1.00   12.00    --  111.00  45.00 -60.00   34
 15  \w     52.00  97.00   1.00   12.00    --  111.00 -45.00  30.00   45
 16  \w     94.00 132.00   1.00   12.00    --  111.00 -77.00  60.00   38
 17  \w     81.00 126.00   1.00   12.00    --  111.00-138.00 -49.00   45
 18  \w     73.00 108.00   1.00   12.00    --  111.00 -95.00 -90.00   35
 19  \w     62.00  89.00   1.00   12.00    --  111.00 -95.00-120.00   27
 20  \w     65.00 108.00   1.00   12.00    --  111.00-125.00-120.00   43
 21  \w     66.00 121.00   1.00   12.00    --  111.00-125.00   0.00   55
 22  \w     68.00 119.00   1.00   12.00    --  111.00-125.00  90.00   51
 23  \w     72.00  98.00   1.00   12.00    --  111.00 -95.00 150.00   26
 24  \w     64.00 100.00   1.00   12.00    --  111.00 -95.00  90.00   36
 25  \w     56.00  82.00   1.00   12.00    --  111.00 -77.00  60.00   26
 26  \w     47.00  98.00   1.00   12.00    --  111.00 -45.00  90.00   51
 27  \w    149.00 178.00   1.00   12.00    --  111.00  30.00 150.00   29
 28  \w    138.00 178.00   1.00   12.00    --  111.00  30.00 120.00   40
 29  \w     90.00 115.00   1.00   12.00    --  111.00  30.00 150.00   25
 30  \w     91.00 116.00   1.00   12.00    --  111.00  30.00 120.00   25
 31  \w     49.00  76.00   1.00   12.00    --  111.00 -45.00  60.00   27
 32  \w     41.00  68.00   1.00   12.00    --  111.00 -30.00   0.00   27
 33  \w     53.00  80.00   1.00   12.00    --  111.00 -45.00 -30.00   27
 34  \w     48.00  90.00   1.00   12.00    --  111.00 -95.00   0.00   42
 35  \w     44.00 110.00   1.00   12.00    --  111.00-125.00  60.00   66
 36  \w     40.00  80.00   1.00   12.00    --  111.00-125.00 120.00   40
 37  \w     40.00  67.00   1.00   12.00    --  111.00-125.00  30.00   27
 38  \w     31.00  57.00   1.00   12.00    --  111.00 -95.00  60.00   26
 39  \w     42.00  98.00   1.00   12.00    --  111.00 -45.00 150.00   56
 40  \w     43.00 135.00   1.00   12.00    --  111.00 -61.00-120.00   92
 41  \w     45.00 121.00   1.00   12.00    --  111.00-125.00-180.00   76
 42  \w     42.00  91.00   1.00   12.00    --  111.00 -30.00-180.00   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_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062887000
_diffrn_orient_matrix_UB_12      0.0390317000
_diffrn_orient_matrix_UB_13      0.0738816000
_diffrn_orient_matrix_UB_21      -0.1007725000
_diffrn_orient_matrix_UB_22      0.0112976000
_diffrn_orient_matrix_UB_23      -0.0255150000
_diffrn_orient_matrix_UB_31      -0.0600044000
_diffrn_orient_matrix_UB_32      -0.0830799000
_diffrn_orient_matrix_UB_33      0.0018024000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59612
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.147
_diffrn_reflns_theta_min         3.988
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
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    1.513
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1761
_refine_ls_number_reflns         20908
_refine_ls_number_restraints     2901
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1103P)^2^+7.3798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16821
_reflns_number_total             20908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b00081_si_002.cif
_cod_data_source_block           116aim17_sq
_cod_original_cell_volume        5062.15(13)
_cod_database_code               4514737
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Rh2 B1 P4 Al1 F36 C89 O6 H63 N1'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. 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
2. Restrained distances
 N1A-C73A \\sim N1-C73
 with sigma of 0.02
 N1A-B1 \\sim N1-B1 \\sim N1A-B2 \\sim N1-B2
 with sigma of 0.02
 C82-C83 \\sim C82-C83A \\sim C82-C85 \\sim C82-C85A \\sim C82-C84 \\sim
C82-C84A
 with sigma of 0.02
 C83-F19 \\sim C83-F21 \\sim C83-F20 \\sim C83A-F20A \\sim C83A-F19A \\sim
C83A-F21A \\sim C84-F23 ~
 C84-F24 \\sim C84-F22 \\sim C84A-F23A \\sim C84A-F24A \\sim C84A-F22A \\sim
C85-F27 \\sim C85-F26 ~
 C85-F25 \\sim C85A-F25A \\sim C85A-F27A \\sim C85A-F26A
 with sigma of 0.02
 F19-F21 \\sim F19-F20 \\sim F21-F20 \\sim F20A-F19A \\sim F20A-F21A \\sim
F19A-F21A \\sim F23-F24 ~
 F24-F22 \\sim F22-F23 \\sim F23A-F24A \\sim F24A-F22A \\sim F23A-F22A \\sim
F25-F27 \\sim F25-F26 ~
 F27-F26 \\sim F25A-F27A \\sim F25A-F26A \\sim F27A-F26A
 with sigma of 0.04
 O5-C83 \\sim O5-C83A \\sim O5-C85 \\sim O5-C85A \\sim O5-C84 \\sim O5-C84A
 with sigma of 0.04
 C83-C84 \\sim C84-C85 \\sim C85-C83 \\sim C83A-C84A \\sim C84A-C85A \\sim
C85A-C83A
 with sigma of 0.04
 C86A-C89A \\sim C86A-C87A \\sim C86A-C88A \\sim C86-C87 \\sim C86-C88 \\sim
C86-C89
 with sigma of 0.02
 C89A-F34A \\sim C89A-F36A \\sim C89A-F35A \\sim C87-F28 \\sim C87-F29 \\sim
C87-F30 \\sim C87A-F29A ~
 C87A-F28A \\sim C87A-F30A \\sim C88-C86A \\sim C88-F32 \\sim C88-F33 \\sim
C88-F31 \\sim C88A-F32A ~
 C88A-F31A \\sim C88A-F33A \\sim C89-F34 \\sim C89-F35 \\sim C89-F36
 with sigma of 0.02
 F34A-F36A \\sim F34A-F35A \\sim F36A-F35A \\sim F28-F29 \\sim F28-F30 \\sim
F29-F30 \\sim F29A-F28A ~
 F29A-F30A \\sim F28A-F30A \\sim F32-F33 \\sim F32-F31 \\sim F33-F31 \\sim
F32A-F31A \\sim F32A-F33A ~
 F31A-F33A \\sim F34-F35 \\sim F34-F36 \\sim F35-F36
 with sigma of 0.04
 O6A-C87A \\sim O6A-C88A \\sim C89A-O6A \\sim O6-C88 \\sim O6-C89 \\sim C87-O6
 with sigma of 0.04
 C89A-C87A \\sim C87A-C88A \\sim C88A-C89A \\sim C87-C88 \\sim C88-C89 \\sim
C89-C87
 with sigma of 0.04
 C74-C77 \\sim C74-C76 \\sim C74-C75 \\sim C74-C77A \\sim C74-C75A \\sim
C74-C76A
 with sigma of 0.02
 C75-F3 \\sim C75-F1 \\sim C75-F2 \\sim C75A-F3A \\sim C75A-F2A \\sim C75A-F1A
\\sim C76-F5 \\sim C76-F6 ~
 C76-F4 \\sim C76A-F5A \\sim C76A-F6A \\sim C76A-F4A \\sim C77-F8 \\sim C77-F9
\\sim C77-F7 \\sim C77A-F9A
 \\sim C77A-F8A \\sim C77A-F7A
 with sigma of 0.02
 F3-F2 \\sim F3-F1 \\sim F2-F1 \\sim F3A-F2A \\sim F3A-F1A \\sim F2A-F1A \\sim
F5-F6 \\sim F5-F4 \\sim F6-F4 ~
 F5A-F6A \\sim F5A-F4A \\sim F6A-F4A \\sim F8-F9 \\sim F8-F7 \\sim F9-F7 \\sim
F9A-F8A \\sim F9A-F7A \\sim F8A-
 F7A
 with sigma of 0.04
 O3-C77 \\sim O3-C76 \\sim O3-C75 \\sim O3-C77A \\sim O3-C75A \\sim O3-C76A
 with sigma of 0.04
 C75-C76 \\sim C76-C77 \\sim C77-C75 \\sim C75A-C76A \\sim C76A-C77A \\sim
C77A-C75A
 with sigma of 0.04
 C78-C81 \\sim C78-C80 \\sim C78-C79 \\sim C78-C81A \\sim C78-C80A \\sim
C78-C79A
 with sigma of 0.02
 C79-F10 \\sim C79-F12 \\sim C79-F11 \\sim C79A-F12A \\sim C79A-F10A \\sim
C79A-F11A \\sim C80-F15 ~
 C80-F13 \\sim C80-F14 \\sim C80A-F13A \\sim C80A-F15A \\sim C80A-F14A \\sim
C81-F16 \\sim C81-F18 ~
 C81-F17 \\sim C81A-F17A \\sim C81A-F16A \\sim C81A-F18A
 with sigma of 0.02
 F10-F12 \\sim F10-F11 \\sim F12-F11 \\sim F12A-F10A \\sim F12A-F11A \\sim
F10A-F11A \\sim F15-F13 ~
 F15-F14 \\sim F13-F14 \\sim F13A-F15A \\sim F13A-F14A \\sim F15A-F14A \\sim
F16-F18 \\sim F16-F17 ~
 F18-F17 \\sim F17A-F16A \\sim F17A-F18A \\sim F16A-F18A
 with sigma of 0.04
 O4-C81 \\sim O4-C80 \\sim O4-C79 \\sim O4-C81A \\sim O4-C80A \\sim O4-C79A
 with sigma of 0.04
 C79-C80 \\sim C80-C81 \\sim C81-C79 \\sim C79A-C80A \\sim C80A-C81A \\sim
C81A-C79A
 with sigma of 0.04
 Al1-O3 \\sim Al1-O4 \\sim Al1-O5 \\sim Al1-O6A \\sim Al1-O6
 with sigma of 0.02
 O6-C86 \\sim O6A-C86A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1A \\sim C73A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
N1 \\sim C73: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C82 \\sim C83 \\sim C84 \\sim C85 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim
F23 \\sim F24 \\sim F25 \\sim F26 \\sim F27: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C82 \\sim C83A \\sim C84A \\sim C85A \\sim F19A \\sim F20A \\sim F21A \\sim
F22A \\sim F23A \\sim F24A \\sim F25A \\sim F26A \\sim F27A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Al1 \\sim O6 \\sim C86A \\sim C89A \\sim C87A \\sim C88A \\sim F35A \\sim F34A
\\sim F36A \\sim F28A \\sim F29A \\sim F30A \\sim F31A \\sim F33A \\sim F32A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Al1 \\sim O6 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim F28 \\sim F30 \\sim
F29 \\sim F32 \\sim F33 \\sim F31 \\sim F34 \\sim F36 \\sim F35: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C74 \\sim C75 \\sim C76 \\sim C77 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5
\\sim F6 \\sim F7 \\sim F8 \\sim F9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C74 \\sim C75A \\sim C76A \\sim C77A \\sim F1A \\sim F2A \\sim F3A \\sim F4A
\\sim F5A \\sim F6A \\sim F7A \\sim F8A \\sim F9A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C78 \\sim C79 \\sim C80 \\sim C81 \\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim
F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C78 \\sim C79A \\sim C80A \\sim C81A \\sim F10A \\sim F11A \\sim F12A \\sim
F13A \\sim F14A \\sim F15A \\sim F16A \\sim F17A \\sim F18A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C73A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, C83, C84, C85, F19, F20, F21, F22, F23, F24, F25, F26, F27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, C83A, C84A, C85A, F19A, F20A, F21A, F22A, F23A, F24A, F25A, F26A, F27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Al1, O6A, C86A, C89A, C87A, C88A, F35A, F34A, F36A, F28A, F29A, F30A, F31A,
 F33A, F32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Al1, O6, C86A, C87, C88, C89, F28, F30, F29, F32, F33, F31, F34, F36, F35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, C75, C76, C77, F1, F2, F3, F4, F5, F6, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, C75A, C76A, C77A, F1A, F2A, F3A, F4A, F5A, F6A, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, C79, C80, C81, F10, F11, F12, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, C79A, C80A, C81A, F10A, F11A, F12A, F13A, F14A, F15A, F16A, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(N1A)=Sof(H1AA)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(1)
 Sof(F25A)=Sof(F27A)=Sof(F26A)=Sof(F23A)=Sof(C84A)=Sof(F24A)=Sof(F22A)=
 Sof(F20A)=Sof(C83A)=Sof(F19A)=Sof(F21A)=Sof(C85A)=1-FVAR(2)
 Sof(F19)=Sof(F21)=Sof(F27)=Sof(F20)=Sof(F23)=Sof(F26)=Sof(F24)=Sof(F25)=
 Sof(F22)=Sof(C83)=Sof(C84)=Sof(C85)=FVAR(2)
 Sof(O6A)=Sof(C86A)=Sof(C89A)=Sof(F34A)=Sof(F36A)=Sof(F35A)=Sof(C87A)=
 Sof(F29A)=Sof(F28A)=Sof(F30A)=Sof(C88A)=Sof(F32A)=Sof(F31A)=Sof(F33A)=1-FVAR(3)
 Sof(F28)=Sof(F29)=Sof(C87)=Sof(F30)=Sof(F34)=Sof(F32)=Sof(C88)=Sof(F33)=
 Sof(F31)=Sof(F35)=Sof(C89)=Sof(F36)=Sof(O6)=Sof(C86)=FVAR(3)
 Sof(F9A)=Sof(C77A)=Sof(F8A)=Sof(F7A)=Sof(F3A)=Sof(C75A)=Sof(F2A)=Sof(F1A)=
 Sof(C76A)=Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(4)
 Sof(F5)=Sof(F3)=Sof(F6)=Sof(F8)=Sof(F1)=Sof(F9)=Sof(F7)=Sof(F2)=Sof(C77)=
 Sof(C76)=Sof(F4)=Sof(C75)=FVAR(4)
 Sof(F17A)=Sof(C81A)=Sof(F16A)=Sof(F18A)=Sof(C80A)=Sof(F13A)=Sof(F15A)=
 Sof(F14A)=Sof(F12A)=Sof(C79A)=Sof(F10A)=Sof(F11A)=1-FVAR(5)
 Sof(F16)=Sof(F15)=Sof(F13)=Sof(F18)=Sof(F17)=Sof(F10)=Sof(F12)=Sof(F11)=
 Sof(F14)=Sof(C81)=Sof(C80)=Sof(C79)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 N1(H1), N1A(H1AA)
6.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C23(H23), C42(H42), C40(H40), C47(H47), C12(H12), C50(H50),
 C22(H22), C20(H20), C39(H39), C16(H16), C41(H41), C44(H44), C6(H6), C38(H38),
 C56(H56), C29(H29), C32(H32), C17(H17), C8(H8), C59(H59), C10(H10), C21(H21),
 C30(H30), C26(H26), C28(H28), C15(H15), C33(H33), C58(H58), C57(H57), C46(H46),
  C11(H11), C27(H27), C53(H53), C5(H5), C72(H72), C14(H14), C66(H66), C9(H9),
 C62(H62), C2(H2), C68(H68), C52(H52), C51(H51), C45(H45), C4(H4), C64(H64),
 C71(H71), C65(H65), C69(H69), C3(H3), C63(H63), C70(H70), C36(H36), C35(H35),
 C34(H34)
6.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F)
;
_shelx_res_checksum              15545
_shelx_hkl_checksum              31465
_shelx_fab_checksum              31224
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.681