Modulation of σ-Alkane Interactions in [Rh(L<sub>2</sub>)(alkane)]<sup>+</sup> Solid-State Molecular Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and Alkane: Access to η<sup>2</sup>,η<sup>2</sup>-σ-Alkane Rh(I), η<sup>1</sup>-σ-Alkane Rh(III) Complexes, and Alkane Encapsulation.
Martínez-Martínez, Antonio J; Tegner, Bengt E.; McKay, Alasdair I.; Bukvic, Alexander J.; Rees, Nicholas H.; Tizzard, Graham J.; Coles, Simon J.; Warren, Mark R.; Macgregor, Stuart A.; Weller, Andrew S.; Journal of the American Chemical Society 140 (2018) 14958–14970; doi:10.1021/jacs.8b09364

data_4133292
_publ_section_title
;
 Modulation of \s-Alkane Interactions in
 [Rh(L<sub>2</sub>)(alkane)]<sup>+</sup> Solid-State Molecular
 Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and
 Alkane: Access to \h<sup>2</sup>,\h<sup>2</sup>-\s-Alkane Rh(I),
 \h<sup>1</sup>-\s-Alkane Rh(III) Complexes, and Alkane Encapsulation.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14958
_journal_page_last               14970
_journal_paper_doi               10.1021/jacs.8b09364
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C34 H60 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C66 H72 B F24 P2 Rh'
_chemical_formula_weight         1496.89
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                86.8530(10)
_cell_angle_beta                 84.5920(10)
_cell_angle_gamma                89.2080(10)
_cell_formula_units_Z            4
_cell_length_a                   12.87690(10)
_cell_length_b                   20.1050(2)
_cell_length_c                   25.9848(3)
_cell_measurement_reflns_used    61192
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      3.4310
_cell_volume                     6686.91(12)
_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_environment      N~2~
_diffrn_ambient_temperature      150.01(11)
_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     20.00 106.00   1.00    1.00    --   42.66  38.00  30.00   86
  2  \w     70.00 128.00   1.00    1.00    --   42.66-178.00 150.00   58
  3  \w      7.00  79.00   1.00    1.00    --   42.66 -99.00 -60.00   72
  4  \w    -68.00  27.00   1.00    1.00    --  -42.66  57.00-120.00   95
  5  \w   -113.00 -19.00   1.00    1.00    --  -42.66 -57.00  90.00   94
  6  \w     41.00  67.00   1.00    4.00    --  111.00 -30.00 -90.00   26
  7  \w     67.00  93.00   1.00    4.00    --  111.00 -61.00 -90.00   26
  8  \w     96.00 122.00   1.00    4.00    --  111.00 -61.00 -90.00   26
  9  \w     95.00 121.00   1.00    4.00    --  111.00-125.00 -30.00   26
 10  \w    106.00 142.00   1.00    4.00    --  111.00 -77.00  60.00   36
 11  \w     95.00 121.00   1.00    4.00    --  111.00-125.00  90.00   26
 12  \w     64.00  90.00   1.00    4.00    --  111.00 -95.00   0.00   26
 13  \w     58.00  84.00   1.00    4.00    --  111.00 -77.00  60.00   26
 14  \w     69.00  96.00   1.00    4.00    --  111.00 -45.00  90.00   27
 15  \w     57.00 107.00   1.00    4.00    --  111.00 -95.00  60.00   50
 16  \w     59.00 101.00   1.00    4.00    --  111.00 -95.00 -60.00   42
 17  \w     68.00  95.00   1.00    4.00    --  111.00 -95.00-120.00   27
 18  \w     62.00  91.00   1.00    4.00    --  111.00-125.00-120.00   29
 19  \w     71.00  97.00   1.00    4.00    --  111.00 -95.00-180.00   26
 20  \w     54.00 121.00   1.00    4.00    --  111.00-125.00-180.00   67
 21  \w     49.00  88.00   1.00    4.00    --  111.00 -95.00 -90.00   39
 22  \w     45.00  71.00   1.00    4.00    --  111.00 -45.00-180.00   26
 23  \w     36.00  91.00   1.00    4.00    --  111.00 -30.00-150.00   55
 24  \w     42.00  96.00   1.00    4.00    --  111.00 -45.00-120.00   54
 25  \w    142.00 168.00   1.00    4.00    --  111.00  15.00-180.00   26
 26  \w     87.00 176.00   1.00    4.00    --  111.00  45.00  30.00   89
 27  \w    104.00 178.00   1.00    4.00    --  111.00  45.00 120.00   74
 28  \w    107.00 178.00   1.00    4.00    --  111.00  45.00  90.00   71
 29  \w    108.00 169.00   1.00    4.00    --  111.00  45.00  60.00   61
 30  \w     95.00 176.00   1.00    4.00    --  111.00 125.00 150.00   81
 31  \w     87.00 168.00   1.00    4.00    --  111.00  45.00 150.00   81
 32  \w     46.00 121.00   1.00    4.00    --  111.00-125.00  30.00   75
 33  \w     30.00  78.00   1.00    4.00    --  111.00 -95.00 120.00   48
 34  \w     36.00  89.00   1.00    4.00    --  111.00 -30.00 120.00   53
 35  \w     40.00  98.00   1.00    4.00    --  111.00 -45.00   0.00   58
 36  \w     39.00 121.00   1.00    4.00    --  111.00-125.00 -90.00   82
 37  \w     37.00  62.00   1.00    4.00    --  111.00 -95.00-120.00   25
 38  \w    -79.00 -53.00   1.00    1.00    --  -42.66  95.00-155.00   26
 39  \w     -3.00  22.00   1.00    1.00    --   34.00  92.00 140.66   25
 40  \w      0.00  25.00   1.00    1.00    --   38.00  94.00  -9.23   25
 41  \w    -43.00 -16.00   1.00    1.00    --  -42.66 -57.00 -60.00   27
 42  \w   -112.00 -52.00   1.00    1.00    --  -42.66 -57.00 -60.00   60
 43  \w   -115.00 -24.00   1.00    1.00    --  -42.66 -38.00-180.00   91
 44  \w     12.00 120.00   1.00    1.00    --   42.66  19.00 -60.00  108
 45  \w     17.00  42.00   1.00    1.00    --   50.00  82.00-140.73   25
 46  \w     18.00  45.00   1.00    1.00    --   50.00  81.00  78.16   27
 47  \w     17.00  42.00   1.00    1.00    --   50.00  82.00 153.92   25
 48  \w     22.00  47.00   1.00    1.00    --   54.00  78.00  24.07   25
 49  \w     22.00  47.00   1.00    1.00    --   54.00  78.00 -47.23   25
 50  \w     22.00  48.00   1.00    1.00    --   54.00  78.00-156.80   26
 51  \w     22.00  47.00   1.00    1.00    --   54.00  78.00   7.18   25
 52  \w     22.00  47.00   1.00    1.00    --   54.00  78.00 -82.43   25
 53  \w     35.00  61.00   1.00    1.00    --   66.00  76.00-100.76   26
 54  \w     35.00  60.00   1.00    1.00    --   66.00  77.00  51.58   25
 55  \w     35.00  61.00   1.00    1.00    --   66.00  76.00 137.54   26
 56  \w     39.00  65.00   1.00    1.00    --   70.00  75.00   7.42   26
 57  \w     39.00  65.00   1.00    1.00    --   70.00  77.00  99.39   26
 58  \w     39.00  65.00   1.00    1.00    --   70.00  77.00 155.11   26
 59  \w     43.00  69.00   1.00    1.00    --   74.00  77.00 -39.18   26
 60  \w     43.00  68.00   1.00    1.00    --   74.00  76.00 -55.75   25
 61  \w     43.00  69.00   1.00    1.00    --   74.00  76.00-177.13   26
 62  \w     44.00  69.00   1.00    1.00    --   74.00  75.00-139.25   25
 63  \w     43.00  69.00   1.00    1.00    --   74.00  77.00 -85.05   26
 64  \w    115.00 141.00   1.00    4.00    --   78.00  72.00-148.57   26
 65  \w     47.00  73.00   1.00    4.00    --   78.00  76.00  23.90   26
 66  \w     47.00  73.00   1.00    4.00    --   78.00  77.00  60.38   26
 67  \w     48.00  74.00   1.00    4.00    --   78.00  72.00-148.57   26
 68  \w     84.00 116.00   1.00    4.00    --   82.00  73.00 134.56   32
 69  \w     52.00  78.00   1.00    4.00    --   82.00  73.00 134.56   26
 70  \w     56.00  81.00   1.00    4.00    --   86.00  70.00  91.25   25
 71  \w     55.00 160.00   1.00    4.00    --   86.00  77.00 151.81  105
 72  \w     61.00  87.00   1.00    4.00    --   90.00  69.00-126.29   26
 73  \w     61.00  87.00   1.00    4.00    --   90.00  67.00 -39.17   26
;
_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      -0.0623515000
_diffrn_orient_matrix_UB_12      0.0075437000
_diffrn_orient_matrix_UB_13      -0.0477855000
_diffrn_orient_matrix_UB_21      -0.0754650000
_diffrn_orient_matrix_UB_22      0.0489698000
_diffrn_orient_matrix_UB_23      0.0283160000
_diffrn_orient_matrix_UB_31      0.0697131000
_diffrn_orient_matrix_UB_32      0.0586068000
_diffrn_orient_matrix_UB_33      -0.0217141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            130308
_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         76.268
_diffrn_reflns_theta_min         3.448
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71945
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1916
_refine_ls_number_reflns         27688
_refine_ls_number_restraints     1136
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0484P)^2^+8.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23988
_reflns_number_total             27688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09364_si_002.cif
_cod_data_source_block           1-COD
_cod_database_code               4133292
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H66 Rh1 P2 B1 F24'
_shelx_estimated_absorpt_t_max   0.574
_shelx_estimated_absorpt_t_min   0.516
_reflns_odcompleteness_completeness 99.89
_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
 P1B-C9C \\sim P1B-C9B
 with sigma of 0.02
 C10C-C9C \\sim C10B-C9B \\sim C10C-C11C \\sim C11B-C10B \\sim C12B-C11B \\sim
C13B-C12B \\sim C12C-
 C13C \\sim C14B-C13B \\sim C13C-C14C \\sim C14C-C9C \\sim C14B-C9B
 with sigma of 0.02
 F12B-F10B \\sim F12B-F11B \\sim F11C-F10C \\sim F11C-F12C \\sim F10B-F11B
\\sim F10C-F12C
 with sigma of 0.04
 C50B-F12B \\sim C50B-F11C \\sim C50B-F10B \\sim C50B-F10C \\sim C50B-F12C
\\sim C50B-F11B
 with sigma of 0.02
 F20C-F21C \\sim F20C-F19C \\sim F21C-F19C \\sim F21B-F19B \\sim F21B-F20B
\\sim F19B-F20B
 with sigma of 0.04
 C65B-F20C \\sim C65B-F21C \\sim C65B-F19C \\sim C65B-F21B \\sim C65B-F19B
\\sim C65B-F20B
 with sigma of 0.02
 F11-F12 \\sim F11-F10 \\sim F12-F10 \\sim F11A-F10A \\sim F11A-F12A \\sim
F10A-F12A
 with sigma of 0.04
 C50-F11 \\sim C50-F12 \\sim C50-F10 \\sim C50-F11A \\sim C50-F10A \\sim
C50-F12A
 with sigma of 0.02
 F3-F2 \\sim F3-F1 \\sim F2-F1 \\sim F3A-F1A \\sim F3A-F2A \\sim F1A-F2A
 with sigma of 0.04
 C41-F3 \\sim C41-F2 \\sim C41-F1 \\sim C41-F3A \\sim C41-F1A \\sim C41-F2A
 with sigma of 0.02
 F18-F16 \\sim F18-F17 \\sim F16-F17 \\sim F18A-F16A \\sim F18A-F17A \\sim
F16A-F17A
 with sigma of 0.04
 C58-F18 \\sim C58-F16 \\sim C58-F17 \\sim C58-F18A \\sim C58-F16A \\sim
C58-F17A
 with sigma of 0.02
 F20-F21 \\sim F20-F19 \\sim F21-F19 \\sim F21A-F19A \\sim F21A-F20A \\sim
F19A-F20A
 with sigma of 0.04
 C65-F20 \\sim C65-F21 \\sim C65-F19 \\sim C65-F21A \\sim C65-F19A \\sim
C65-F20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9C \\sim C10C \\sim C11C \\sim C12C \\sim C13C \\sim C14C \\sim C9B \\sim C10B
\\sim C11B \\sim C12B \\sim C13B \\sim C14B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50B \\sim F10C \\sim F11C \\sim F12C \\sim F10B \\sim F11B \\sim F12B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C65B \\sim F19C \\sim F20C \\sim F21C \\sim F19B \\sim F20B \\sim F21B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C50 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C41 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C58 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A \\sim F18A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C65 \\sim F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C9C, C10C, C11C, C12C, C13C, C14C, C9B, C10B, C11B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50B, F10C, F11C, F12C, F10B, F11B, F12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65B, F19C, F20C, F21C, F19B, F20B, F21B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, F10, F11, F12, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, F16, F17, F18, F16A, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, F19, F20, F21, F19A, F20A, F21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=
 Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=
 Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C9C)=Sof(H9C)=Sof(C10C)=Sof(H10A)=Sof(H10B)=Sof(C11C)=Sof(H11A)=Sof(H11B)=
 Sof(C12C)=Sof(H12A)=Sof(H12B)=Sof(C13C)=Sof(H13A)=Sof(H13B)=Sof(C14C)=
 Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(F10C)=Sof(F11C)=Sof(F12C)=FVAR(2)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(3)
 Sof(F19C)=Sof(F20C)=Sof(F21C)=FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(4)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(6)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(6)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(7)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C15(H15), C23(H23), C29(H29),
 C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B), C15B(H15B), C23B(H23B), C29B(H29B),
 C9C(H9C), C9B(H9B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C10(H10E,H10F), C11(H11E,
 H11F), C12(H12E,H12F), C13(H13E,H13F), C14(H14E,H14F), C16(H16C,H16D),
 C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D), C20(H20C,H20D), C21(H21C,H21D),
  C22(H22C,H22D), C24(H24C,H24D), C25(H25C,H25D), C26(H26C,H26D), C27(H27C,
 H27D), C28(H28C,H28D), C30(H30C,H30D), C31(H31C,H31D), C32(H32C,H32D),
 C33(H33C,H33D), C34(H34C,H34D), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C7B(H7BA,H7BB),
  C8B(H8BA,H8BB), C16B(H16A,H16B), C17B(H17A,H17B), C18B(H18A,H18B), C19B(H19A,
 H19B), C20B(H20A,H20B), C21B(H21A,H21B), C22B(H22A,H22B), C24B(H24A,H24B),
 C25B(H25A,H25B), C26B(H26A,H26B), C27B(H27A,H27B), C28B(H28A,H28B), C30B(H30A,
 H30B), C31B(H31A,H31B), C32B(H32A,H32B), C33B(H33A,H33B), C34B(H34A,H34B),
 C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B), C13C(H13A,H13B), C14C(H14A,
 H14B), C10B(H10C,H10D), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13C,H13D),
 C14B(H14C,H14D)
6.c Aromatic/amide H refined with riding coordinates:
 C36B(H36B), C38B(H38B), C40B(H40B), C44B(H44B), C46B(H46B), C48B(H48B),
 C52B(H52B), C54B(H54B), C56B(H56B), C60B(H60B), C62B(H62B), C64B(H64B),
 C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54),
  C56(H56), C60(H60), C62(H62), C64(H64)
;
_shelx_res_checksum              68777
_shelx_hkl_checksum              67998
_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.732