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_4133304
_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
'0.33(C37 H69 P2 Rh), C32 H12 B F24, 0.67(C37 H66 P2 Rh)'
_chemical_formula_sum            'C69 H78.98 B F24 P2 Rh'
_chemical_formula_weight         1539.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 94.5641(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4218(3)
_cell_length_b                   17.6642(6)
_cell_length_c                   27.4924(5)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    149.99(16)
_cell_measurement_theta_max      75.7930
_cell_measurement_theta_min      4.1450
_cell_volume                     6981.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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      149.99(16)
_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   -121.00 -30.00   1.00   10.00    --  -42.53 -19.00 -30.00   91
  2  \w    -29.00  30.00   1.00   10.00    --  -42.53  38.00 150.00   59
  3  \w     81.00 127.00   1.00   10.00    --   42.53 178.00  90.00   46
  4  \w     67.00  93.00   1.00   10.00    --   42.53 178.00  60.00   26
  5  \w     91.00 118.00   1.00   10.00    --   42.53 164.00-149.00   27
  6  \w     36.00  71.00   1.00   42.50    --  111.00 -30.00-180.00   35
  7  \w     48.00  78.00   1.00   42.50    --  111.00 -30.00  30.00   30
  8  \w     94.00 172.00   1.00   42.50    --  111.00 125.00 -90.00   78
  9  \w     94.00 123.00   1.00   42.50    --  111.00 125.00-120.00   29
 10  \w     48.00  87.00   1.00   42.50    --  111.00 -30.00-150.00   39
 11  \w    145.00 175.00   1.00   42.50    --  111.00 125.00-120.00   30
 12  \w     44.00 106.00   1.00   42.50    --  111.00 -95.00 -30.00   62
 13  \w     35.00 109.00   1.00   42.50    --  111.00 -95.00  30.00   74
 14  \w     41.00  81.00   1.00   42.50    --  111.00 -45.00 120.00   40
 15  \w     48.00  91.00   1.00   42.50    --  111.00 -30.00 120.00   43
 16  \w     40.00  98.00   1.00   42.50    --  111.00 -45.00-180.00   58
;
_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      -0.0228206000
_diffrn_orient_matrix_UB_12      -0.0819136000
_diffrn_orient_matrix_UB_13      0.0141950000
_diffrn_orient_matrix_UB_21      0.0926922000
_diffrn_orient_matrix_UB_22      -0.0269819000
_diffrn_orient_matrix_UB_23      -0.0184078000
_diffrn_orient_matrix_UB_31      0.0488930000
_diffrn_orient_matrix_UB_32      0.0128227000
_diffrn_orient_matrix_UB_33      0.0511392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31131
_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         70.074
_diffrn_reflns_theta_min         3.965
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.465
_exptl_crystal_description       prism
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         13267
_refine_ls_number_restraints     2180
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0961
_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^)+(0.1789P)^2^+12.4394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2751
_refine_ls_wR_factor_ref         0.2992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9682
_reflns_number_total             13267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09364_si_002.cif
_cod_data_source_block           4-COA
_cod_database_code               4133304
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H66 B1 Rh1 P2 F24'
_shelx_estimated_absorpt_t_max   0.764
_shelx_estimated_absorpt_t_min   0.502
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F24-F23 \\sim F22-F23 \\sim F24-F22
 with sigma of 0.04
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F3A-F1A \\sim F3A-F2A \\sim F1A-F2A
 with sigma of 0.04
 C44-F1 \\sim C44-F2 \\sim C44-F3 \\sim C44-F3A \\sim C44-F1A \\sim C44-F2A
 with sigma of 0.02
 F4-F6 \\sim F4-F5 \\sim F6-F5 \\sim F6A-F5A \\sim F6A-F4A \\sim F5A-F4A
 with sigma of 0.04
 C45-F4 \\sim C45-F6 \\sim C45-F5 \\sim C45-F6A \\sim C45-F5A \\sim C45-F4A
 with sigma of 0.02
 F23-F22 \\sim F23-F24 \\sim F22-F24 \\sim F22A-F24A \\sim F22A-F23A \\sim
F24A-F23A
 with sigma of 0.04
 C69-F23 \\sim C69-F22 \\sim C69-F24 \\sim C69-F22A \\sim C69-F24A \\sim
C69-F23A
 with sigma of 0.02
 P1A-C9A \\sim P1-C9
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A \\sim C11-C10 \\sim C10A-C11A \\sim C12A-C13A \\sim
C13-C12 \\sim C12-C11 ~
 C12A-C11A \\sim C10-C9A \\sim C14-C9A
 with sigma of 0.02
 C14A-C9A \\sim C9-C14 \\sim C9-C10 \\sim C10A-C9A \\sim C11-C10 \\sim
C10A-C11A \\sim C12-C11 \\sim C12A-
 C11A \\sim C13-C12 \\sim C12A-C13A \\sim C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C31A-C30A \\sim C32A-C31A \\sim C32A-C27A \\sim C28A-C27A \\sim C28A-C29A
\\sim C30A-C29A
 with sigma of 0.02
 C29-C28 \\sim C28-C27 \\sim C32A-C27A \\sim C32-C27 \\sim C28A-C27A \\sim
C32-C31 \\sim C28A-C29A ~
 C30-C31 \\sim C30A-C29A \\sim C29-C30 \\sim C31A-C30A \\sim C32A-C31A
 with sigma of 0.02
 P1A-C15A \\sim P1-C15
 with sigma of 0.02
 C20-C15 \\sim C20A-C15A \\sim C16-C15 \\sim C15A-C16A \\sim C17-C16 \\sim
C17A-C16A \\sim C18-C17 ~
 C17A-C18A \\sim C18-C19 \\sim C19A-C18A \\sim C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 P2A-C21A \\sim P2-C21
 with sigma of 0.02
 C25A-C26A \\sim C22A-C21A \\sim C22-C21 \\sim C22-C23 \\sim C22A-C23A \\sim
C23-C24 \\sim C25A-C24A ~
 C25-C24 \\sim C25-C26 \\sim C26-C21 \\sim C23A-C24A
 with sigma of 0.02
 C2A-C3A \\sim C2A-C1A \\sim C8A-C1A \\sim C8A-C7A \\sim C7A-C6A \\sim C5A-C6A
\\sim C5A-C4A \\sim C3A-C4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C44 \\sim F1A \\sim F2A \\sim F3A \\sim F1 \\sim F2 \\sim F3: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C45 \\sim F4A \\sim F5A \\sim F6A \\sim F4 \\sim F5 \\sim F6: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C69 \\sim F22A \\sim F23A \\sim F24A \\sim F22 \\sim F23 \\sim F24: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C27 \\sim C28
\\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C15 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C36 \\sim C37 \\sim C33
\\sim C34 \\sim C35: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C44, F1A, F2A, F3A, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, F4A, F5A, F6A, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69, F22A, F23A, F24A, F22, F23, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C10A, C11A, C12A, C13A, C14A, C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27A, C28A, C29A, C30A, C31A, C32A, C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C16A, C17A, C18A, C19A, C20A, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21A, C22A, C23A, C24A, C25A, C26A, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C34A, C35A, C36A, C37A, C36, C37, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C1, C3, C4, C5, C6, C7, C8, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Rh1A)=Sof(P1A)=Sof(P2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=
 Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=
 Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(C1)=Sof(H1)=Sof(C36)=Sof(H36C)=Sof(H36D)=Sof(C37)=
 Sof(H37C)=Sof(H37D)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(Rh1)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10C)=Sof(H10D)=Sof(C11)=
 Sof(H11C)=Sof(H11D)=Sof(C12)=Sof(H12C)=Sof(H12D)=Sof(C13)=Sof(H13C)=Sof(H13D)=
 Sof(C14)=Sof(H14C)=Sof(H14D)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16C)=Sof(H16D)=
 Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19C)=
 Sof(H19D)=Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22C)=
 Sof(H22D)=Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=Sof(C25)=
 Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(H28C)=Sof(H28D)=Sof(C29)=Sof(H29C)=Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=
 Sof(C31)=Sof(H31C)=Sof(H31D)=Sof(C32)=Sof(H32C)=Sof(H32D)=Sof(C33)=Sof(H33C)=
 Sof(H33D)=Sof(C34)=Sof(H34C)=Sof(H34D)=Sof(C2)=Sof(H2)=Sof(C35)=Sof(H35B)=
 Sof(H35C)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C9A(H9A), C15A(H15A), C21A(H21A), C27A(H27A), C35A(H35A), C1(H1), C5(H5),
 C6(H6), C9(H9), C15(H15), C21(H21), C27(H27), C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C10A(H10A,H10B),
 C11A(H11A,H11B), C12A(H12A,H12B), C13A(H13A,H13B), C14A(H14A,H14B), C16A(H16A,
 H16B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,H20B),
 C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,
 H26B), C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B),
 C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C36A(H36A,H36B), C37A(H37A,
 H37B), C36(H36C,H36D), C37(H37C,H37D), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10C,H10D), C11(H11C,H11D), C12(H12C,H12D), C13(H13C,H13D),
 C14(H14C,H14D), C16(H16C,H16D), C17(H17C,H17D), C18(H18C,H18D), C19(H19C,H19D),
  C20(H20C,H20D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D), C25(H25C,
 H25D), C26(H26C,H26D), C28(H28C,H28D), C29(H29C,H29D), C30(H30C,H30D),
 C31(H31C,H31D), C32(H32C,H32D), C33(H33C,H33D), C34(H34C,H34D), C35(H35B,H35C)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C41(H41), C43(H43), C47(H47), C49(H49), C51(H51), C55(H55),
 C57(H57), C59(H59), C63(H63), C65(H65), C67(H67)
;
_shelx_res_checksum              10785
_shelx_hkl_checksum              28355
_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.714