Room Temperature Acceptorless Alkane Dehydrogenation from Molecular σ-Alkane Complexes.
McKay, Alasdair I.; Bukvic, Alexander J.; Tegner, Bengt E.; Burnage, Arron L.; Martı Nez-Martı Nez, Antonio J; Rees, Nicholas H.; Macgregor, Stuart A.; Weller, Andrew S.; Journal of the American Chemical Society 141 (2019) 11700–11712; doi:10.1021/jacs.9b05577

data_4127373
_publ_section_title
;
 Room Temperature Acceptorless Alkane Dehydrogenation from Molecular
 \s-Alkane Complexes.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11700
_journal_page_last               11712
_journal_paper_doi               10.1021/jacs.9b05577
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '1(C30 H58 P2 Rh), C32 H12 B F24'
_chemical_formula_sum            'C62 H70 B F24 P2 Rh'
_chemical_formula_weight         1446.84
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.624(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1238(3)
_cell_length_b                   34.6204(5)
_cell_length_c                   19.5735(3)
_cell_measurement_reflns_used    39184
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.0130
_cell_measurement_theta_min      2.2130
_cell_volume                     12958.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -79.00 -23.00   1.00   10.00    --  -42.41 -38.00  30.00   56
  2  \w   -112.00 -80.00   1.00   10.00    --  -42.41 -38.00  30.00   32
  3  \w    -44.00  25.00   1.00   10.00    --  -42.41  38.00-180.00   69
  4  \w     60.00 109.00   1.00   10.00    --   42.41 178.00  60.00   49
  5  \w     98.00 137.00   1.00   40.00    --  111.00 125.00 -60.00   39
  6  \w    137.00 174.00   1.00   40.00    --  111.00 125.00 -90.00   37
  7  \w    140.00 167.00   1.00   40.00    --  111.00 125.00-120.00   27
  8  \w    143.00 178.00   1.00   40.00    --  111.00  45.00   0.00   35
  9  \w     95.00 123.00   1.00   40.00    --  111.00 125.00-120.00   28
 10  \w     36.00  83.00   1.00   40.00    --  111.00 -30.00 -90.00   47
 11  \w     61.00  86.00   1.00   40.00    --  111.00 -45.00-180.00   25
 12  \w     36.00  90.00   1.00   40.00    --  111.00 -30.00-150.00   54
 13  \w     47.00 105.00   1.00   40.00    --  111.00 -77.00   0.00   58
 14  \w     72.00  98.00   1.00   40.00    --  111.00 -45.00  90.00   26
 15  \w     40.00  92.00   1.00   40.00    --  111.00 -45.00 150.00   52
 16  \w    -96.00 -20.00   1.00   10.00    --  -42.41 -38.00 -60.00   76
 17  \w   -113.00 -16.00   1.00   10.00    --  -42.41 -57.00-150.00   97
 18  \w      2.00  76.00   1.00   10.00    --   42.41 -99.00  90.00   74
 19  \w    100.00 127.00   1.00   10.00    --   42.41 178.00 -30.00   27
 20  \w     67.00  97.00   1.00   40.00    --  111.00 -95.00-180.00   30
 21  \w     96.00 127.00   1.00   40.00    --  111.00 125.00  90.00   31
 22  \w     65.00 117.00   1.00   40.00    --  111.00-125.00 -30.00   52
 23  \w    153.00 178.00   1.00   40.00    --  111.00 125.00   0.00   25
 24  \w     42.00  91.00   1.00   40.00    --  111.00 -30.00  60.00   49
 25  \w     89.00 120.00   1.00   40.00    --  111.00-125.00 150.00   31
 26  \w     62.00 105.00   1.00   40.00    --  111.00-125.00   0.00   43
 27  \w     87.00 138.00   1.00   40.00    --  111.00 -77.00  90.00   51
 28  \w     40.00  94.00   1.00   40.00    --  111.00 -45.00   0.00   54
 29  \w     65.00 121.00   1.00   40.00    --  111.00-125.00  30.00   56
 30  \w    106.00 133.00   1.00   40.00    --  111.00 125.00  30.00   27
 31  \w     95.00 134.00   1.00   40.00    --  111.00 125.00   0.00   39
 32  \w    128.00 170.00   1.00   40.00    --  111.00  45.00 -30.00   42
 33  \w    141.00 178.00   1.00   40.00    --  111.00 125.00  30.00   37
 34  \w     44.00  73.00   1.00   40.00    --  111.00 -77.00  30.00   29
 35  \w     75.00 129.00   1.00   40.00    --  111.00 -77.00  30.00   54
 36  \w     88.00 125.00   1.00   40.00    --  111.00  30.00 120.00   37
 37  \w    138.00 165.00   1.00   40.00    --  111.00  30.00 120.00   27
 38  \w     96.00 121.00   1.00   40.00    --  111.00-125.00-150.00   25
 39  \w     43.00  70.00   1.00   40.00    --  111.00 -77.00  90.00   27
 40  \w     92.00 117.00   1.00   40.00    --  111.00  45.00 -30.00   25
 41  \w    148.00 174.00   1.00   40.00    --  111.00 125.00  90.00   26
 42  \w     45.00  72.00   1.00   40.00    --  111.00-125.00 -90.00   27
 43  \w     87.00 121.00   1.00   40.00    --  111.00-125.00 -90.00   34
 44  \w     73.00 168.00   1.00   40.00    --  111.00  15.00  60.00   95
 45  \w     39.00  66.00   1.00   40.00    --  111.00-125.00-150.00   27
 46  \w     55.00  85.00   1.00   40.00    --  111.00 -30.00 -60.00   30
 47  \w     64.00  91.00   1.00   40.00    --  111.00 -30.00 120.00   27
 48  \w     55.00  82.00   1.00   40.00    --  111.00 -45.00-120.00   27
 49  \w     96.00 121.00   1.00   40.00    --  111.00-125.00  60.00   25
 50  \w     96.00 121.00   1.00   40.00    --  111.00-125.00  90.00   25
 51  \w    131.00 158.00   1.00   40.00    --  111.00  45.00 -90.00   27
 52  \w     47.00  72.00   1.00   40.00    --  111.00 -30.00   0.00   25
;
_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      -0.0144213000
_diffrn_orient_matrix_UB_12      0.0215964000
_diffrn_orient_matrix_UB_13      0.0672036000
_diffrn_orient_matrix_UB_21      -0.0779624000
_diffrn_orient_matrix_UB_22      -0.0109303000
_diffrn_orient_matrix_UB_23      -0.0057732000
_diffrn_orient_matrix_UB_31      0.0144504000
_diffrn_orient_matrix_UB_32      -0.0373370000
_diffrn_orient_matrix_UB_33      0.0405215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            160559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         4.448
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.419
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1939
_refine_ls_number_reflns         24598
_refine_ls_number_restraints     1706
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0949
_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^)+(0.1157P)^2^+92.2620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20416
_reflns_number_total             24598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05577_si_002.cif
_cod_data_source_block           1-C4H10
_cod_database_code               4127373
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H66 Rh1 B1 F24 P2'
_shelx_estimated_absorpt_t_max   0.675
_shelx_estimated_absorpt_t_min   0.600
_reflns_odcompleteness_completeness 99.96
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2A-C25B \\sim P2A-C25A
 with sigma of 0.02
 C25B-C26B \\sim C25A-C26A \\sim C26B-C27B \\sim C26A-C27A \\sim C27B-C28B
\\sim C27A-C28A \\sim C29B-
 C28B \\sim C29A-C28A \\sim C29A-C30A \\sim C29B-C30B \\sim C30B-C25B \\sim
C30A-C25A
 with sigma of 0.02
 C26B-C30B \\sim C30B-C28B
 with sigma of 0.04
 C25B-C29A \\sim C29A-C27B
 with sigma of 0.04
 C26A-C30A \\sim C30A-C28A
 with sigma of 0.04
 C25A-C29A \\sim C29A-C27A
 with sigma of 0.04
 C1C-C2B \\sim C1B-C2B
 with sigma of 0.02
 C3C-C2B \\sim C3B-C2B
 with sigma of 0.02
 P1A-C7B \\sim P1A-C7A
 with sigma of 0.02
 C8B-C7B \\sim C8A-C7A \\sim C9A-C8A \\sim C9B-C8B \\sim C10B-C9B \\sim
C10A-C9A \\sim C11A-C10A ~
 C11B-C10B \\sim C12A-C11A \\sim C12B-C11B \\sim C12A-C7A \\sim C12B-C7B
 with sigma of 0.02
 C7B-C11B \\sim C11B-C9B
 with sigma of 0.04
 C12B-C8B \\sim C8B-C10B
 with sigma of 0.04
 C7A-C11A \\sim C11A-C9A
 with sigma of 0.04
 C8A-C12B \\sim C12B-C10A
 with sigma of 0.04
 C4B-C2B \\sim C4C-C2B
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F3AA-F1AA \\sim F3AA-F2AA \\sim F1AA-F2AA
 with sigma of 0.04
 C37-F1 \\sim C37-F2 \\sim C37-F3 \\sim C37-F3AA \\sim C37-F1AA \\sim C37-F2AA
 with sigma of 0.02
 F17-F18 \\sim F17-F16 \\sim F17B-F18B \\sim F17B-F16B \\sim F18B-F16B \\sim
F18-F16
 with sigma of 0.04
 C54-F17 \\sim C54-F17B \\sim C54-F18B \\sim C54-F18 \\sim C54-F16B \\sim
C54-F16
 with sigma of 0.02
 F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F13B-F14B \\sim F13B-F15B \\sim
F14B-F15B
 with sigma of 0.04
 C53-F13 \\sim C53-F14 \\sim C53-F15 \\sim C53-F13B \\sim C53-F14B \\sim
C53-F15B
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A \\sim F2B-F1B \\sim F2B-F3B \\sim F1B-F3B
 with sigma of 0.04
 C37A-F1A \\sim C37A-F2A \\sim C37A-F3A \\sim C37A-F2B \\sim C37A-F1B \\sim
C37A-F3B
 with sigma of 0.02
 F13A-F14A \\sim F13A-F15A \\sim F14A-F15A \\sim F13C-F15C \\sim F13C-F14C
\\sim F15C-F14C
 with sigma of 0.04
 C53A-F13A \\sim C53A-F14A \\sim C53A-F15A \\sim C53A-F13C \\sim C53A-F15C
\\sim C53A-F14C
 with sigma of 0.02
 C2-C1A \\sim C1-C2
 with sigma of 0.02
 C4-C2 \\sim C4A-C2
 with sigma of 0.02
 C3A-C2 \\sim C3-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C25B \\sim
C26B \\sim C27B \\sim C28B \\sim C29B \\sim C30B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C7B \\sim C8B
\\sim C9B \\sim C10B \\sim C11B \\sim C12B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C2B \\sim C1C \\sim C3C \\sim C4C \\sim C1B \\sim C3B \\sim C4B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C37 \\sim F1 \\sim F2 \\sim F3 \\sim F1AA \\sim F2AA \\sim F3AA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C54 \\sim F16 \\sim F17 \\sim F18 \\sim F16B \\sim F17B \\sim F18B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C53 \\sim F13 \\sim F14 \\sim F15 \\sim F13B \\sim F14B \\sim F15B: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C37A \\sim F1A \\sim F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C53A \\sim F13A \\sim F14A \\sim F15A \\sim F13C \\sim F14C \\sim F15C: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C1A \\sim C3A \\sim C4A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C25A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C28B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1C) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.014
Uanis(C7A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B)
\\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(F13) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(F14B) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F15C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C25A, C26A, C27A, C28A, C29A, C30A, C25B, C26B, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C8A, C9A, C10A, C11A, C12A, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2B, C1C, C3C, C4C, C1B, C3B, C4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, F1, F2, F3, F1AA, F2AA, F3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, F16, F17, F18, F16B, F17B, F18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F13, F14, F15, F13B, F14B, F15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37A, F1A, F2A, F3A, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53A, F13A, F14A, F15A, F13C, F14C, F15C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C1, C3, C4, C1A, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27E)=
 Sof(H27F)=Sof(C28B)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29E)=Sof(H29F)=
 Sof(C30B)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(1)
 Sof(H2C)=Sof(C1B)=Sof(H1D)=Sof(H1E)=Sof(H1F)=Sof(C3B)=Sof(H3D)=Sof(H3E)=
 Sof(H3F)=Sof(C4B)=Sof(H4D)=Sof(H4E)=Sof(H4F)=1-FVAR(2)
 Sof(H2D)=Sof(C1C)=Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=Sof(C3C)=Sof(H3AD)=Sof(H3AE)=
 Sof(H3AF)=Sof(C4C)=Sof(H4AD)=Sof(H4AE)=Sof(H4AF)=FVAR(2)
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(C10B)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11E)=Sof(H11F)=Sof(C12B)=
 Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=
 Sof(H12C)=Sof(H12D)=FVAR(3)
 Sof(H2B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=Sof(C4A)=Sof(H0AA)=Sof(H2AA)=Sof(H4AA)=1-FVAR(4)
 Sof(H2A)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(4)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
 Sof(F1AA)=Sof(F2AA)=Sof(F3AA)=1-FVAR(6)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(6)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(7)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(7)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(8)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(8)
 Sof(F13C)=Sof(F14C)=Sof(F15C)=1-FVAR(9)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(9)
6.a Ternary CH refined with riding coordinates:
 C2B(H2D), C2B(H2C), C13A(H13A), C19A(H19A), C7A(H7A), C25A(H25A), C7B(H7B),
 C25B(H25B), C2(H2A), C2(H2B), C7(H7), C13(H13), C19(H19), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,
 H16D), C17A(H17C,H17D), C18A(H18C,H18D), C20A(H20C,H20D), C21A(H21C,H21D),
 C22A(H22C,H22D), C23A(H23C,H23D), C24A(H24C,H24D), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D), C26A(H26C,H26D),
 C27A(H27C,H27D), C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,H30D), C8B(H8BA,
 H8BB), C9B(H9BA,H9BB), C10B(H10E,H10F), C11B(H11E,H11F), C12B(H12E,H12F),
 C26B(H26E,H26F), C27B(H27E,H27F), C28B(H28E,H28F), C29B(H29E,H29F), C30B(H30E,
 H30F), C5(H5B,H5A), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26B,H26A), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C32A(H32A), C34(H34), C34A(H34A), C36(H36), C36A(H36A), C40(H40),
 C40A(H40A), C42(H42), C42A(H42A), C44(H44), C44A(H44A), C48(H48), C48A(H48A),
 C50(H50), C50A(H50A), C52(H52), C52A(H52A), C56(H56), C56A(H56A), C58(H58),
 C58A(H58A), C60(H60), C60A(H60A)
6.d Idealised Me refined as rotating group:
 C1C(H1AD,H1AE,H1AF), C3C(H3AD,H3AE,H3AF), C4C(H4AD,H4AE,H4AF), C1B(H1D,H1E,
 H1F), C3B(H3D,H3E,H3F), C4B(H4D,H4E,H4F), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C1A(H1AA,H1AB,H1AC), C3A(H3AA,H3AB,H3AC), C4A(H0AA,H2AA,H4AA)
;
_shelx_res_checksum              68396
_shelx_hkl_checksum              12102
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.146
_oxdiff_exptl_absorpt_empirical_full_min 0.571