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_4127376
_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         'C32 H60 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C64 H72 B F24 P2 Rh'
_chemical_formula_weight         1472.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1736(8)
_cell_length_b                   17.6512(8)
_cell_length_c                   19.7601(12)
_cell_measurement_reflns_used    13799
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      4.0050
_cell_volume                     6686.3(6)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -68.00  28.00   1.00    2.50    --  -41.40  57.00-180.00   96
  2  \w    -93.00 -12.00   1.00    2.50    --  -41.40 125.00-180.00   81
  3  \w   -107.00 -19.00   1.00    2.50    --  -41.40 -37.00-120.00   88
  4  \w    -43.00 -13.00   1.00    2.50    --  -41.40  37.00  30.00   30
  5  \w    -65.00 -33.00   1.00    2.50    --  -41.40  77.00  30.00   32
  6  \w   -111.00 -18.00   1.00    2.50    --  -41.40 -57.00  30.00   93
  7  \w     48.00  74.00   1.00   20.00    --  111.00 -77.00 150.00   26
  8  \w     84.00 109.00   1.00   20.00    --  111.00 -94.00   0.00   25
  9  \w     91.00 121.00   1.00   20.00    --  111.00-125.00-120.00   30
 10  \w     49.00  88.00   1.00   20.00    --  111.00 -30.00  90.00   39
 11  \w     49.00  76.00   1.00   20.00    --  111.00-125.00 150.00   27
 12  \w     89.00 116.00   1.00   20.00    --  111.00-125.00 150.00   27
 13  \w     44.00  89.00   1.00   20.00    --  111.00 -30.00-180.00   45
 14  \w    102.00 141.00   1.00   20.00    --  111.00 -77.00 150.00   39
 15  \w     38.00 109.00   1.00   20.00    --  111.00 -94.00 -60.00   71
 16  \w     37.00  79.00   1.00   20.00    --  111.00 -94.00   0.00   42
 17  \w     86.00 156.00   1.00   20.00    --  111.00 -15.00  60.00   70
 18  \w     90.00 117.00   1.00   20.00    --  111.00  45.00 -60.00   27
 19  \w     87.00 119.00   1.00   20.00    --  111.00-125.00-180.00   32
 20  \w     95.00 121.00   1.00   20.00    --  111.00-125.00 -60.00   26
 21  \w    100.00 177.00   1.00   20.00    --  111.00  30.00  90.00   77
 22  \w     35.00  95.00   1.00   20.00    --  111.00 -94.00 150.00   60
 23  \w     32.00  69.00   1.00   20.00    --  111.00 -15.00  60.00   37
 24  \w     32.00  73.00   1.00   20.00    --  111.00 -94.00  30.00   41
 25  \w     72.00  99.00   1.00   20.00    --  111.00 -45.00 150.00   27
 26  \w    130.00 160.00   1.00   20.00    --  111.00 125.00  90.00   30
 27  \w     30.00  72.00   1.00   20.00    --  111.00 -94.00-120.00   42
 28  \w     42.00  69.00   1.00   20.00    --  111.00-125.00  60.00   27
 29  \w     95.00 121.00   1.00   20.00    --  111.00-125.00  60.00   26
 30  \w     31.00  82.00   1.00   20.00    --  111.00 -94.00 120.00   51
 31  \w     89.00 142.00   1.00   20.00    --  111.00 -77.00 -60.00   53
 32  \w     99.00 124.00   1.00   20.00    --  111.00 -77.00-180.00   25
 33  \w     42.00  88.00   1.00   20.00    --  111.00 -77.00-180.00   46
 34  \w     84.00 109.00   1.00   20.00    --  111.00 -94.00-120.00   25
 35  \w     38.00  79.00   1.00   20.00    --  111.00 -77.00 -60.00   41
 36  \w    141.00 170.00   1.00   20.00    --  111.00  45.00 -60.00   29
 37  \w     84.00 131.00   1.00   20.00    --  111.00  77.00  30.00   47
 38  \w     42.00  99.00   1.00   20.00    --  111.00 -45.00  30.00   57
 39  \w     87.00 176.00   1.00   20.00    --  111.00  45.00  30.00   89
 40  \w     57.00 121.00   1.00   20.00    --  111.00-125.00 120.00   64
 41  \w     49.00  74.00   1.00   20.00    --  111.00-125.00-120.00   25
 42  \w     31.00 156.00   1.00   20.00    --  111.00 -15.00-150.00  125
;
_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      0.0172987000
_diffrn_orient_matrix_UB_12      -0.0123451000
_diffrn_orient_matrix_UB_13      -0.0747571000
_diffrn_orient_matrix_UB_21      0.0620402000
_diffrn_orient_matrix_UB_22      -0.0505173000
_diffrn_orient_matrix_UB_23      0.0219673000
_diffrn_orient_matrix_UB_31      -0.0481481000
_diffrn_orient_matrix_UB_32      -0.0702567000
_diffrn_orient_matrix_UB_33      -0.0010757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36704
_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         70.074
_diffrn_reflns_theta_min         4.050
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60737
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.452
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     2524
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+116.9952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5800
_reflns_number_total             6351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05577_si_002.cif
_cod_data_source_block           1-C6H12
_cod_database_code               4127376
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C64 H72 Rh1 P2 B1 F24'
_shelx_estimated_absorpt_t_max   0.544
_shelx_estimated_absorpt_t_min   0.516
_reflns_odcompleteness_completeness 99.92
_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
2. Restrained distances
 C6-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6
 with sigma of 0.02
 C6-C4 \\sim C2-C4 \\sim C1-C5 \\sim C1-C3 \\sim C3-C5 \\sim C6-C2
 with sigma of 0.04
 C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C8 \\sim C8-C9 \\sim C9-C10
 with sigma of 0.02
 C10-C8 \\sim C12-C8 \\sim C11-C9 \\sim C11-C13 \\sim C13-C9 \\sim C10-C12
 with sigma of 0.04
 C12A-C11A \\sim C11A-C10A \\sim C10A-C9A \\sim C9A-C8A \\sim C8A-C13A \\sim
C13A-C12A
 with sigma of 0.02
 C12A-C8A \\sim C10A-C8A \\sim C11A-C13A \\sim C11A-C9A \\sim C9A-C13A \\sim
C12A-C10A
 with sigma of 0.04
 C19A-C14A \\sim C14A-C15A \\sim C15A-C16A \\sim C16A-C17A \\sim C17A-C18A
\\sim C18A-C19A
 with sigma of 0.02
 C19A-C17A \\sim C15A-C17A \\sim C14A-C18A \\sim C14A-C16A \\sim C16A-C18A
\\sim C19A-C15A
 with sigma of 0.04
 C19-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19
 with sigma of 0.02
 C19-C17 \\sim C15-C17 \\sim C14-C18 \\sim C14-C16 \\sim C16-C18 \\sim C19-C15
 with sigma of 0.04
 C28-B1 \\sim C28A-B1 \\sim C20A-B1 \\sim C20-B1
 with sigma of 0.02
 C33A-C28A \\sim C33-C28 \\sim C33A-C32A \\sim C33-C32 \\sim C29-C28 \\sim
C29A-C28A \\sim C30A-C29A ~
 C30-C29 \\sim C31-C30 \\sim C31A-C30A \\sim C32-C31 \\sim C32A-C31A \\sim
C23A-C22A \\sim C23-C22 ~
 C24-C23 \\sim C24A-C23A \\sim C25-C24 \\sim C25A-C24A \\sim C25-C20 \\sim
C25A-C20A \\sim C21-C20 ~
 C21A-C20A \\sim C22A-C21A \\sim C22-C21
 with sigma of 0.02
 C34-C30 \\sim C35A-C32A \\sim C35-C32 \\sim C34A-C30A \\sim C27A-C24A \\sim
C27-C24 \\sim C26-C22 ~
 C26A-C22A
 with sigma of 0.02
 C34-F8 \\sim C34-F9 \\sim C34-F7 \\sim C34A-F8A \\sim C34A-F9A \\sim C34A-F7A
\\sim C35-F12 \\sim C35-F11
 \\sim C35-F10 \\sim C35A-F11A \\sim C35A-F12A \\sim C35A-F10A \\sim C26-F2
\\sim C26-F1 \\sim C26-F3 \\sim C27-
 F5 \\sim C27-F4 \\sim C27-F6 \\sim C27-F5 \\sim C27-F4 \\sim C27-F6 \\sim
C26A-F1A \\sim C26A-F3A \\sim C26A-
 F2A \\sim C27A-F4A \\sim C27A-F6A \\sim C27A-F5A
 with sigma of 0.02
 F8-F9 \\sim F8-F7 \\sim F9-F7 \\sim F7A-F8A \\sim F9A-F8A \\sim F7A-F9A \\sim
F11-F12 \\sim F11-F10 \\sim F12-
 F10 \\sim F11A-F12A \\sim F11A-F10A \\sim F12A-F10A \\sim F2-F1 \\sim F2-F3
\\sim F1-F3 \\sim F5-F4 \\sim F5-
 F6 \\sim F4-F6 \\sim F1A-F3A \\sim F1A-F2A \\sim F3A-F2A \\sim F4A-F6A \\sim
F4A-F5A \\sim F6A-F5A
 with sigma of 0.04
 C22A-F1A \\sim C22A-F3A \\sim C22A-F2A \\sim C24A-F4A \\sim C24A-F6A \\sim
C24A-F5A \\sim C22-F1 ~
 C22-F3 \\sim C22-F2 \\sim C24-F4 \\sim C24-F6 \\sim C24-F5 \\sim C30-F7 \\sim
C30-F8 \\sim C30-F9 \\sim C32-
 F10 \\sim C32-F11 \\sim C32-F12 \\sim C30A-F7A \\sim C30A-F8A \\sim C30A-F9A
\\sim C32A-F10A \\sim C32A-
 F11A \\sim C32A-F12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
P1 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8 \\sim C9: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim C12A \\sim C11A \\sim C10A \\sim C9A \\sim C8A \\sim C13A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim C19A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim C19 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
B1 \\sim C28A \\sim C33A \\sim C29A \\sim C32A \\sim C30A \\sim C35A \\sim C31A
\\sim C34A \\sim F11A \\sim F12A \\sim F10A \\sim F8A \\sim F9A \\sim F7A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
B1 \\sim C25 \\sim F2 \\sim C26 \\sim F1 \\sim C22 \\sim F3 \\sim C21 \\sim C23
\\sim C20 \\sim C24 \\sim C27 \\sim F5 \\sim F4 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
B1 \\sim F2A \\sim C26A \\sim F1A \\sim C22A \\sim C21A \\sim C20A \\sim C25A
\\sim C24A \\sim C23A \\sim C27A \\sim F5A \\sim F4A \\sim F6A \\sim F3A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
B1 \\sim C28 \\sim C29 \\sim C30 \\sim F8 \\sim C34 \\sim F9 \\sim F7 \\sim C31
\\sim C32 \\sim C33 \\sim C35 \\sim F12 \\sim F11 \\sim F10: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C6, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, C10, C11, C12, C13, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, C12A, C11A, C10A, C9A, C8A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, C19A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, C19, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1, C28A, C33A, C29A, C32A, C30A, C35A, C31A, C34A, F11A, F12A, F10A, F8A,
 F9A, F7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1, C25, F2, C26, F1, C22, F3, C21, C23, C20, C24, C27, F5, F4, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1, F2A, C26A, F1A, C22A, C21A, C20A, C25A, C24A, C23A, C27A, F5A, F4A, F6A,
 F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1, C28, F8, C34, F9, C30, F7, C29, C31, C32, C33, C35, F12, F11, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C8A)=Sof(H8A)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15C)=
 Sof(H15D)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=
 Sof(H18C)=Sof(H18D)=FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(C30A)=Sof(C29A)=Sof(H29A)=Sof(C34A)=
 Sof(F8A)=Sof(F9A)=Sof(F7A)=Sof(F11A)=Sof(F12A)=Sof(C35A)=Sof(F10A)=Sof(C28A)=
 Sof(C31A)=Sof(H31A)=1-FVAR(2)
 Sof(F8)=Sof(F9)=Sof(C28)=Sof(F12)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(F11)=
 Sof(F10)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(F7)=Sof(C31)=Sof(H31)=Sof(C34)=
 Sof(C35)=FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(C22A)=Sof(C21A)=Sof(H21A)=Sof(C26A)=
 Sof(F1A)=Sof(F3A)=Sof(F2A)=Sof(F4A)=Sof(C27A)=Sof(F6A)=Sof(F5A)=Sof(C20A)=
 Sof(C23A)=Sof(H23A)=1-FVAR(3)
 Sof(F2)=Sof(F1)=Sof(F5)=Sof(C20)=Sof(C22)=Sof(C21)=Sof(H21)=Sof(C25)=Sof(H25)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(C26)=Sof(F4)=Sof(F3)=Sof(F6)=Sof(C27)=FVAR(3)
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) C1(0.5) H1B(0.5) H1A(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C8A(H8A), C14A(H14A), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C1(H1B,H1A), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C9(H9A,H9B), C12A(H12C,H12D), C11A(H11C,H11D), C10A(H10C,H10D), C9A(H9AA,H9AB),
  C13A(H13C,H13D), C19A(H19A,H19B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,
 H17B), C18A(H18A,H18B), C19(H19C,H19D), C15(H15C,H15D), C16(H16C,H16D),
 C17(H17C,H17D), C18(H18C,H18D)
6.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C23(H23), C29(H29), C33(H33), C31(H31), C33A(H33A),
 C29A(H29A), C31A(H31A), C25A(H25A), C21A(H21A), C23A(H23A)
;
_shelx_res_checksum              73157
_shelx_hkl_checksum              37444
_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 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.653