Solid‒State Molecular Organometallic Catalysis in Gas/Solid Flow (Flow-SMOM) as Demonstrated by Efficient Room Temperature and Pressure 1-Butene Isomerization
Martínez-Martínez, Antonio J.; Royle, Cameron G.; Furfari, Samantha K.; Suriye, Kongkiat; Weller, Andrew S.; ACS Catalysis  (2020) 1984–1992; doi:10.1021/acscatal.9b03727

data_4517333
_publ_section_title
;
 Solid--State Molecular Organometallic Catalysis in Gas/Solid Flow
 (Flow-SMOM) as Demonstrated by Efficient Room Temperature and Pressure
 1-Butene Isomerization
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1984
_journal_page_last               1992
_journal_paper_doi               10.1021/acscatal.9b03727
_journal_year                    2020
_chemical_formula_moiety
'C32.61 H13.35 B F24 P0.07 Rh0.03, 0.97(C18 H42 P2 Rh1)'
_chemical_formula_sum            'C50 H53.94 B F24 P2 Rh'
_chemical_formula_weight         1286.52
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                86.520(2)
_cell_angle_beta                 82.231(2)
_cell_angle_gamma                64.562(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4962(5)
_cell_length_b                   15.0316(4)
_cell_length_c                   15.0479(3)
_cell_measurement_reflns_used    17420
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1530
_cell_measurement_theta_min      3.6170
_cell_volume                     2731.48(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      150.00(10)
_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 0.989
_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    -64.00 -12.00   1.00    1.00    --  -42.53  57.00   0.00   52
  2  \w     -4.00  26.00   1.00    1.00    --  -42.53  38.00   0.00   30
  3  \w   -114.00 -88.00   1.00    1.00    --  -42.53 -77.00 -30.00   26
  4  \w      3.00  28.00   1.00    1.00    --  -42.53  57.00   0.00   25
  5  \w   -109.00 -17.00   1.00    1.00    --  -42.53 -57.00-150.00   92
  6  \w   -128.00 -38.00   1.00    1.00    --  -42.53 178.00 -30.00   90
  7  \w     58.00 129.00   1.00    1.00    --   42.53 178.00-120.00   71
  8  \w     42.00  89.00   1.00    2.00    --  111.00 -30.00-180.00   47
  9  \w     63.00  96.00   1.00    2.00    --  111.00 -95.00-150.00   33
 10  \w     32.00  58.00   1.00    2.00    --  111.00 -95.00 -60.00   26
 11  \w     41.00  98.00   1.00    2.00    --  111.00 -45.00   0.00   57
 12  \w    127.00 177.00   1.00    2.00    --  111.00  30.00  60.00   50
 13  \w     64.00 118.00   1.00    2.00    --  111.00-125.00 150.00   54
 14  \w     49.00  74.00   1.00    2.00    --  111.00 -45.00  90.00   25
 15  \w     63.00 116.00   1.00    2.00    --  111.00-125.00   0.00   53
 16  \w     59.00  95.00   1.00    2.00    --  111.00   0.00-180.00   36
 17  \w     39.00  91.00   1.00    2.00    --  111.00 -30.00  30.00   52
 18  \w     24.00  51.00   1.00    2.00    --  111.00   0.00-180.00   27
 19  \w     42.00 117.00   1.00    2.00    --  111.00-125.00  60.00   75
 20  \w    129.00 177.00   1.00    2.00    --  111.00   0.00-180.00   48
 21  \w     61.00  94.00   1.00    2.00    --  111.00 -95.00  60.00   33
 22  \w     50.00 138.00   1.00    2.00    --  111.00 -61.00-180.00   88
 23  \w     88.00 118.00   1.00    2.00    --  111.00-125.00 -60.00   30
 24  \w     40.00 116.00   1.00    2.00    --  111.00-125.00-150.00   76
 25  \w     36.00  89.00   1.00    2.00    --  111.00 -30.00 -90.00   53
 26  \w     38.00  90.00   1.00    2.00    --  111.00 -30.00 150.00   52
 27  \w     44.00  69.00   1.00    2.00    --  111.00 -30.00-120.00   25
 28  \w     56.00  98.00   1.00    2.00    --  111.00 -77.00 120.00   42
 29  \w     57.00  83.00   1.00    2.00    --  111.00 -77.00  30.00   26
 30  \w    116.00 142.00   1.00    2.00    --  111.00 -77.00  30.00   26
 31  \w    125.00 156.00   1.00    2.00    --  111.00 -15.00  60.00   31
 32  \w     81.00 106.00   1.00    2.00    --  111.00  77.00-180.00   25
 33  \w    130.00 155.00   1.00    2.00    --  111.00  77.00-180.00   25
 34  \w     82.00 108.00   1.00    2.00    --  111.00-125.00 -30.00   26
 35  \w     49.00  86.00   1.00    2.00    --  111.00 -95.00   0.00   37
 36  \w     95.00 120.00   1.00    2.00    --  111.00 125.00 -90.00   25
 37  \w     44.00  77.00   1.00    2.00    --  111.00 -15.00  60.00   33
 38  \w      1.00  26.00   1.00    1.00    --   38.00  93.00  29.26   25
 39  \w      7.00  32.00   1.00    1.00    --   42.00  88.00 136.57   25
 40  \w   -110.00 -21.00   1.00    1.00    --  -42.53 -38.00  60.00   89
 41  \w   -112.00 -16.00   1.00    1.00    --  -42.53 -57.00 -30.00   96
 42  \w    -74.00   3.00   1.00    1.00    --  -42.53  77.00 -90.00   77
 43  \w     13.00  38.00   1.00    1.00    --   46.00  83.00 -96.15   25
 44  \w     18.00  43.00   1.00    1.00    --   50.00  81.00 170.56   25
 45  \w     17.00  22.00   1.00    1.00    --   50.00  82.00 114.08    5
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0925627000
_diffrn_orient_matrix_UB_12      -0.0202745000
_diffrn_orient_matrix_UB_13      -0.0310186000
_diffrn_orient_matrix_UB_21      -0.0553567000
_diffrn_orient_matrix_UB_22      0.1072970000
_diffrn_orient_matrix_UB_23      -0.0329563000
_diffrn_orient_matrix_UB_31      0.0676976000
_diffrn_orient_matrix_UB_32      -0.0309272000
_diffrn_orient_matrix_UB_33      -0.0928874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33491
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.225
_diffrn_reflns_theta_min         3.653
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         11281
_refine_ls_number_restraints     1438
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0556P)^2^+2.7030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10152
_reflns_number_total             11281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b03727_si_002.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 4517328--4517333.cif.'
_cod_database_code               4517333
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C54 H66 Rh1 P2 B1 F24'
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.595
_reflns_odcompleteness_completeness 99.87
_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
 Rh1A-C10A = Rh1A-C9A
 3.3 with sigma of 0.01
 P1A-C10A = P2A-C9A
 2.8 with sigma of 0.01
 C17A-C8A
 3.3 with sigma of 0.01
 C9A-C17A
 3.3 with sigma of 0.02
 C9A-C1A = C9A-C5A
 3.1 with sigma of 0.01
 P1A-C5A = P1A-C1A = P2A-C15A = P2A-C11A
 1.67 with sigma of 0.01
 Rh1A-C5A = Rh1A-C1A = Rh1A-C15A = Rh1A-C11A
 3.1 with sigma of 0.01
 C1A-C13A
 3.9 with sigma of 0.01
 P1A-P2A
 3.1 with sigma of 0.01
 C16A-C17A = C17A-C18A = C18A-C16A
 2.7 with sigma of 0.01
 C15A-C11A
 3.1 with sigma of 0.01
 C1A-C5A
 3.1 with sigma of 0.01
 C2A-C3A = C3A-C4A = C2A-C4A
 2.7 with sigma of 0.01
 P1-C8 \\sim P1-C6 \\sim P1-C7 \\sim C8-C6 \\sim C8-C7 \\sim C6-C7
 with sigma of 0.04
 C5-P1 \\sim C5-C8 \\sim C5-C6 \\sim C5-C7
 with sigma of 0.02
 P1-C4 \\sim P1-C3 \\sim P1-C2 \\sim C4-C3 \\sim C4-C2 \\sim C3-C2
 with sigma of 0.04
 C1-P1 \\sim C1-C4 \\sim C1-C3 \\sim C1-C2
 with sigma of 0.02
 P2-C18 \\sim P2-C17 \\sim P2-C16 \\sim C18-C17 \\sim C18-C16 \\sim C17-C16
 with sigma of 0.04
 C15-P2 \\sim C15-C18 \\sim C15-C17 \\sim C15-C16
 with sigma of 0.02
 P2-C13 \\sim P2-C14 \\sim P2-C12 \\sim C13-C14 \\sim C13-C12 \\sim C14-C12
 with sigma of 0.04
 C11-P2 \\sim C11-C13 \\sim C11-C14 \\sim C11-C12
 with sigma of 0.02
 F18A-F17A \\sim F18A-F16A \\sim F18-F17 \\sim F18-F16 \\sim F17A-F16A \\sim
F17-F16
 with sigma of 0.04
 C42-F18A \\sim C42-F18 \\sim C42-F17A \\sim C42-F17 \\sim C42-F16A \\sim
C42-F16
 with sigma of 0.02
 F2-F1 \\sim F2-F3 \\sim F3A-F2A \\sim F3A-F1A \\sim F1-F3 \\sim F2A-F1A
 with sigma of 0.04
 C25-F2 \\sim C25-F3A \\sim C25-F1 \\sim C25-F2A \\sim C25-F3 \\sim C25-F1A
 with sigma of 0.02
 F15-F13 \\sim F15-F14 \\sim F13A-F14A \\sim F13A-F15A \\sim F13-F14 \\sim
F14A-F15A
 with sigma of 0.04
 C41-F15 \\sim C41-F13A \\sim C41-F13 \\sim C41-F14A \\sim C41-F14 \\sim
C41-F15A
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 Rh1A-P2A \\sim Rh1A-P1A \\sim Rh1-P2 \\sim Rh1-P1
 with sigma of 0.02
 P2A-C10A \\sim P1A-C9A \\sim P2-C10 \\sim P1-C9
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C9A-P2A \\sim C10A-P1A
 with sigma of 0.02
 P1A-C8A \\sim P1A-C7A \\sim C8A-C6A \\sim C8A-C7A \\sim C6A-C7A
 with sigma of 0.04
 C6A-P1A \\sim P1A-C7A \\sim C8A-P1A
 with sigma of 0.01
 C5A-P1A \\sim C5A-C8A \\sim C5A-C6A \\sim C5A-C7A
 with sigma of 0.02
 P2A-C18A \\sim P2A-C16A \\sim P2A-C17A
 with sigma of 0.01
 C15A-C18A \\sim C15A-P2A \\sim C15A-C17A \\sim C15A-C16A
 with sigma of 0.01
 C1A-P1A \\sim C1A-C4A \\sim C1A-C3A \\sim C1A-C2A \\sim C1A-C4A
 with sigma of 0.02
 C2A-P1A \\sim C4A-P1A \\sim C3A-P1A
 with sigma of 0.01
 C13A-C3A \\sim C13A-C4A
 with sigma of 0.01
 P2A-C14A \\sim C13A-C14A \\sim C13A-C12A \\sim C14A-C12A
 with sigma of 0.04
 C13A-C12A \\sim C12A-C14A \\sim C14A-C13A
 with sigma of 0.01
 P2A-C13A \\sim P2A-C12A \\sim P2A-C14A
 with sigma of 0.02
 C14A-P2A \\sim C13A-P2A \\sim C12A-P2A
 with sigma of 0.01
 C11A-P2A \\sim C11A-C13A \\sim C11A-C14A \\sim C11A-C12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C42 \\sim F16A \\sim F17A \\sim F18A \\sim F16 \\sim F17 \\sim F18: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C41 \\sim F13A \\sim F14A \\sim F15A \\sim F13 \\sim F14 \\sim F15: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C25 \\sim F1A \\sim F2A \\sim F3A \\sim F1 \\sim F2 \\sim F3: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C33 \\sim F7A \\sim F8A \\sim F9A \\sim F7 \\sim F8 \\sim F9: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Rh1 \\sim Rh1A \\sim P1A \\sim P2A \\sim C1A \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim
C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim P1
\\sim P2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F13A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C16A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F7) = Uanis(F7A)
Uanis(F8) = Uanis(F8A)
Uanis(F9) = Uanis(F9A)
Uanis(F14) = Uanis(F14A)
Uanis(C7A) = Uanis(C7A)
Uanis(C6) = Uanis(C6A)
Uanis(C16) = Uanis(C16A)
Uanis(C4) = Uanis(C4A)
Uanis(C13A) = Uanis(C13)
Uanis(C13) = Uanis(C13A)
Uanis(C3) = Uanis(C3A)
Uanis(C3A) = Uanis(C1A)
Uanis(C12) = Uanis(C12A)
Uanis(C12A) = Uanis(C12)
4. Rigid body (RIGU) restrains
 C42, F16A, F17A, F18A, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, F13A, F14A, F15A, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, F1A, F2A, F3A, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, F7A, F8A, F9A, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Rh1, Rh1A, P1A, P2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A,
 C12A, C13A, C14A, C15A, C16A, C17A, C18A, P1, P2, C1, C2, C3, C4, C5, C6, C7,
 C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(Rh1A)=Sof(P1A)=Sof(P2A)=Sof(C1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(5)
 Sof(H)=Sof(HA)=Sof(Rh1)=Sof(P1)=Sof(P2)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C10A(H10C,H10D), C9(H9A,H9B), C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,
 H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F), C17A(H17D,
 H17E,H17F), C18A(H18D,H18E,H18F)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C24(H24), C28(H28), C30(H30), C32(H32), C36(H36),
 C38(H38), C40(H40), C44(H44), C46(H46), C48(H48)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              20589
_shelx_hkl_checksum              28617
_olex2_date_sample_data_collection 2019-02-20
_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 1.184
_oxdiff_exptl_absorpt_empirical_full_min 0.766