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_4133296
_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
'C32 H12 B F24, C28.6 H53.64 P1.78 Rh0.89, 0.11(C27 H50 P2 Rh), 0.43(C8 H16)'
_chemical_formula_sum            'C67 H78 B F24 P2 Rh'
_chemical_formula_weight         1514.95
_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'
_atom_sites_solution_hydrogens   geom
_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                 92.417(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9278(10)
_cell_length_b                   18.8687(6)
_cell_length_c                   19.0357(5)
_cell_measurement_reflns_used    23234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.7305
_cell_measurement_theta_min      1.5239
_cell_volume                     6792.4(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaky Saturn 724+ (2x2 bin mode)'
_diffrn_measurement_method       '\w rotation with 1 degree frames'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46343
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        22.501
_diffrn_reflns_theta_max         22.501
_diffrn_reflns_theta_min         1.440
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption
correction using spherical harmonics.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.268
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     2298
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1682P)^2^+3.6712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7088
_reflns_number_total             9546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09364_si_002.cif
_cod_data_source_block           2-COA
_cod_database_code               4133296
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F23-F22 \\sim F23-F24 \\sim F22-F24 \\sim F22A-F23A \\sim F22A-F24A \\sim
F23A-F24A
 with sigma of 0.04
 C67-F23 \\sim C67-F22 \\sim C67-F24 \\sim C67-F22A \\sim C67-F23A \\sim
C67-F24A
 with sigma of 0.02
 F19-F21 \\sim F19-F20 \\sim F21-F20 \\sim F19A-F20A \\sim F19A-F21A \\sim
F20A-F21A
 with sigma of 0.04
 C66-F19 \\sim C66-F21 \\sim C66-F20 \\sim C66-F19A \\sim C66-F20A \\sim
C66-F21A
 with sigma of 0.02
 F9-F8 \\sim F9-F7 \\sim F8-F7 \\sim F9A-F8A \\sim F9A-F7A \\sim F8A-F7A
 with sigma of 0.04
 C50-F9 \\sim C50-F8 \\sim C50-F7 \\sim C50-F9A \\sim C50-F8A \\sim C50-F7A
 with sigma of 0.02
 F14-F15 \\sim F14-F13 \\sim F14A-F15A \\sim F14A-F13A \\sim F15A-F13A \\sim
F15-F13
 with sigma of 0.04
 C58-F14 \\sim C58-F14A \\sim C58-F15A \\sim C58-F15 \\sim C58-F13 \\sim
C58-F13A
 with sigma of 0.02
 F18-F16 \\sim F18-F17 \\sim F16-F17 \\sim F16A-F17A \\sim F16A-F18A \\sim
F17A-F18A
 with sigma of 0.04
 C59-F18 \\sim C59-F16 \\sim C59-F17 \\sim C59-F16A \\sim C59-F17A \\sim
C59-F18A
 with sigma of 0.02
 F11-F10 \\sim F11-F12 \\sim F10-F12 \\sim F10A-F12A \\sim F10A-F11A \\sim
F12A-F11A
 with sigma of 0.04
 C51-F11 \\sim C51-F10 \\sim C51-F12 \\sim C51-F10A \\sim C51-F12A \\sim
C51-F11A
 with sigma of 0.02
 F5-F6 \\sim F5-F4 \\sim F6-F4 \\sim F6A-F4A \\sim F6A-F5A \\sim F4A-F5A
 with sigma of 0.04
 C43-F5 \\sim C43-F6 \\sim C43-F4 \\sim C43-F6A \\sim C43-F4A \\sim C43-F5A
 with sigma of 0.02
 F2-F1 \\sim F2-F3 \\sim F1-F3 \\sim F1A-F3A \\sim F1A-F2A \\sim F3A-F2A
 with sigma of 0.04
 C42-F2 \\sim C42-F1 \\sim C42-F3 \\sim C42-F1A \\sim C42-F3A \\sim C42-F2A
 with sigma of 0.02
 C30-C29 \\sim C29-C28 \\sim C35-C28 \\sim C35-C34 \\sim C34-C33 \\sim C32-C31
\\sim C33-C32 \\sim C31-C30
 with sigma of 0.02
 C15A-C14A \\sim C16A-C15A \\sim C17A-C16A \\sim C18A-C17A \\sim C18A-C13A
\\sim C14A-C13A
 with sigma of 0.02
 C2A-C1A \\sim C6A-C1A \\sim C6A-C5A \\sim C5A-C4A \\sim C4A-C3A \\sim C3A-C2A
 with sigma of 0.02
 C1A-C3A \\sim C3A-C5A \\sim C5A-C1A \\sim C2A-C4A \\sim C4A-C6A \\sim C6A-C2A
 with sigma of 0.04
 C13A-C15A \\sim C15A-C17A \\sim C17A-C13A \\sim C14A-C16A \\sim C16A-C18A
\\sim C18A-C14A
 with sigma of 0.04
 C9A-Rh1A \\sim C3A-Rh1A
 with sigma of 0.04
 Rh1A-C4A \\sim Rh1A-C10A
 with sigma of 0.04
 Rh1A-C8A \\sim Rh1A-C2A
 with sigma of 0.04
 Rh1A-C5A \\sim Rh1A-C11A
 with sigma of 0.04
 C7A-C12A \\sim C12A-C11A \\sim C11A-C10A \\sim C9A-C10A \\sim C9A-C8A \\sim
C8A-C7A
 with sigma of 0.02
 C7A-C9A \\sim C9A-C11A \\sim C11A-C7A \\sim C8A-C10A \\sim C10A-C12A \\sim
C12A-C8A
 with sigma of 0.04
 C20A-C19A \\sim C24A-C19A \\sim C24A-C23A \\sim C23A-C22A \\sim C22A-C21A
\\sim C21A-C20A
 with sigma of 0.02
 C19A-C21A \\sim C21A-C23A \\sim C23A-C19A \\sim C20A-C22A \\sim C22A-C24A
\\sim C24A-C20A
 with sigma of 0.04
 C13-C18 \\sim C14-C13 \\sim C14-C15 \\sim C16-C15 \\sim C16-C17 \\sim C17-C18
 with sigma of 0.02
 C24-C19 \\sim C20-C19 \\sim C21-C20 \\sim C21-C22 \\sim C22-C23 \\sim C24-C23
 with sigma of 0.02
 C8-C7 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C12-C11 \\sim C12-C7
 with sigma of 0.02
 C1-C2 \\sim C3-C2 \\sim C3-C4 \\sim C4-C5 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C24-C20 \\sim C20-C22 \\sim C22-C24
 with sigma of 0.04
 C21-C23 \\sim C23-C19 \\sim C19-C21
 with sigma of 0.04
 C7-C9 \\sim C9-C11 \\sim C11-C7
 with sigma of 0.04
 C8-C12 \\sim C12-C10 \\sim C10-C8
 with sigma of 0.04
 C1-C3 \\sim C3-C5 \\sim C5-C1
 with sigma of 0.04
 C2-C6 \\sim C6-C4 \\sim C4-C2
 with sigma of 0.04
 C13-C15 \\sim C15-C17 \\sim C17-C13
 with sigma of 0.04
 C16-C14 \\sim C14-C18 \\sim C18-C16
 with sigma of 0.04
 P1-C1 \\sim P1-C13
 with sigma of 0.02
 P2-C7 \\sim P2-C19
 with sigma of 0.02
 P1A-C13A \\sim P1-C13
 with sigma of 0.02
 P1A-C1A \\sim P1-C1
 with sigma of 0.02
 P2A-C7A \\sim P2-C7
 with sigma of 0.02
 P2A-C19A \\sim P1-C13
 with sigma of 0.02
 P2A-C19A \\sim P2-C19
 with sigma of 0.02
 C1A-C25A \\sim C25A-C13A \\sim C13A-C1A
 with sigma of 0.04
 C1A-C13A \\sim C13A-C25A \\sim C25A-C1A
 with sigma of 0.04
 P2A-C27A \\sim P1A-C25A
 with sigma of 0.02
 C19A-C27A \\sim C27A-C7A \\sim C7A-C19A
 with sigma of 0.04
 C27A-C26A \\sim C26-C25 \\sim C26A-C25A \\sim C27-C26
 with sigma of 0.02
 C29A-C28A \\sim C35A-C28A \\sim C30A-C29A \\sim C35A-C34A \\sim C34A-C33A
\\sim C31A-C30A \\sim C32A-
 C31A \\sim C33A-C32A
 with sigma of 0.02
 C33A-C31A \\sim C31-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C67 \\sim F22 \\sim F23 \\sim F24 \\sim F22A \\sim F23A \\sim F24A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C66 \\sim F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C50 \\sim F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C58 \\sim F13 \\sim F14 \\sim F15 \\sim F13A \\sim F14A \\sim F15A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C59 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A \\sim F18A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C51 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C43 \\sim F4 \\sim F5 \\sim F6 \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C42 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Rh1 \\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 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Rh1 \\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 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\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 C19A \\sim C20A \\sim C21A \\sim C22A
\\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim
C35A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C28, C29, C30, C31, C32, C33, C34, C35, C28A, C29A, C30A, C31A, C32A, C33A,
 C34A, C35A
 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(H1A)=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(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)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=
 Sof(H18D)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=
 Sof(H23D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(Rh1)=Sof(P1)=Sof(P2)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(6)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(6)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(7)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(7)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(8)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(8)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(9)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(9)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(10)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(10)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C1A(H1A), C7A(H7A), C13A(H13A), C19A(H19A)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), 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), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C2A(H2AA,H2AB), C3A(H3AA,H3AB),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB),
  C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D), 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), C25A(H25C,
 H25D), C26A(H26C,H26D), C27A(H27C,H27D), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,
 H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D)
6.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C39(H39), C41(H41), C45(H45), C47(H47), C49(H49), C53(H53),
 C55(H55), C57(H57), C61(H61), C63(H63), C65(H65)
;
_shelx_res_checksum              93128
_shelx_hkl_checksum              79470
_olex2_submission_special_instructions 'No special instructions were received'