Substituent effects on paratropicity and diatropicity in π-extended hexapyrrolohexaazacoronene
Takase, Masayoshi; Takata, Toranosuke; Oki, Kosuke; Mori, Shigeki; Uno, Hidemitsu; Chemical Science 14 (2023) 7036–7043; doi:10.1039/D2SC07037E

data_1569297
_publ_section_title
;
 Substituent effects on paratropicity and diatropicity in \p-extended
 hexapyrrolohexaazacoronene
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              7036
_journal_page_last               7043
_journal_paper_doi               10.1039/D2SC07037E
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C7 H8 O, C63 H70 N7, 2(C H Cl3), 1(F6 Sb)'
_chemical_formula_sum            'C72 H80 Cl6 F6 N7 O Sb'
_chemical_formula_weight         1507.88
_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     iterative
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9748(7)
_cell_length_b                   12.9194(4)
_cell_length_c                   34.5124(10)
_cell_measurement_reflns_used    27089
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.7230
_cell_measurement_theta_min      1.9210
_cell_volume                     6991.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_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   -110.00  70.00   0.50   36.00    --  -20.00  45.00   0.00  360
  2  \w   -110.00  70.00   0.50   36.00    --  -20.00  45.00  90.00  360
  3  \w   -110.00  70.00   0.50   36.00    --  -20.00  45.00 180.00  360
  4  \w   -110.00  70.00   0.50   36.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022611000
_diffrn_orient_matrix_UB_12      -0.0508508000
_diffrn_orient_matrix_UB_13      -0.0078887000
_diffrn_orient_matrix_UB_21      -0.0450956000
_diffrn_orient_matrix_UB_22      0.0012243000
_diffrn_orient_matrix_UB_23      -0.0023959000
_diffrn_orient_matrix_UB_31      -0.0029268000
_diffrn_orient_matrix_UB_32      0.0206777000
_diffrn_orient_matrix_UB_33      -0.0192428000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            132811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.256
_diffrn_reflns_theta_min         1.687
_diffrn_source                   'Rigaku VariMax 1.2kw Rotating Anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         21689
_refine_ls_number_restraints     2052
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.2501
_refine_ls_R_factor_gt           0.1194
_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^)+(0.1130P)^2^+17.1910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.3281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9236
_reflns_number_total             21689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc07037e2.cif
_cod_data_source_block           takata
_cod_database_code               1569297
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C63H70N7
_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. Shared sites
{C56, C56A}
3. Restrained distances
 Cl1-C71 = Cl2-C71 = Cl3-C71 = Cl1A-C71A = Cl2A-C71A = Cl3A-C71A = Cl4-C72 =
 Cl5-C72 = Cl6-C72 = Cl4A-C72A = Cl5A-C72A = Cl6A-C72A = Cl4B-C72B = Cl5B-C72B =
  Cl6B-C72B = Cl1B-C71B = Cl2B-C71B = Cl3B-C71B
 1.78 with sigma of 0.02
 C13-C38 = C13A-C38A = C16-C40 = C16A-C40A = C17-C42 = C17-C42A
 1.5 with sigma of 0.02
 C42-C43 = C42A-C43A = C40-C41 = C40A-C41A = C38-C39 = C38A-C39A
 1.54 with sigma of 0.02
 Cl1-Cl2 = Cl2-Cl3 = Cl3-Cl1 = Cl1A-Cl2A = Cl2A-Cl3A = Cl3A-Cl1A = Cl4-Cl5 =
 Cl5-Cl6 = Cl6-Cl4 = Cl4A-Cl5A = Cl5A-Cl6A = Cl6A-Cl4A = Cl4B-Cl5B = Cl5B-Cl6B =
  Cl6B-Cl4B = Cl1B-Cl2B = Cl2B-Cl3B = Cl3B-Cl1B
 2.88 with sigma of 0.04
 C13-C39 = C13A-C39A = C16-C41 = C16A-C41A = C17-C43 = C17A-C43A
 2.45 with sigma of 0.04
 C31-C56 \\sim C31-C56A
 with sigma of 0.02
 C56-C57 \\sim C56-C61 \\sim C56A-C57A \\sim C56A-C61A
 with sigma of 0.02
 C57-C58 \\sim C60-C61 \\sim C57A-C58A \\sim C60A-C61A
 with sigma of 0.02
 C58-C59 \\sim C59-C60 \\sim C58A-C59A \\sim C59A-C60A
 with sigma of 0.02
 C59-N7 \\sim C59A-N7A
 with sigma of 0.02
 N7-C62 \\sim N7-C63 \\sim N7A-C62A \\sim N7A-C63A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18 \\sim C15-C16 \\sim C15A-C16A \\sim C14-C13 \\sim
C14A-C13A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A \\sim C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 N2-C14 \\sim N2-C14A \\sim N3-C15 \\sim N3-C15A
 with sigma of 0.02
4. Rigid bond restraints
 Cl1, Cl2, Cl3, C71, C71, Cl1A, Cl2A, Cl3A, C71A, C71A, Cl4A, Cl4A, Cl5A, Cl5A,
  Cl6A, Cl6A, C72A, Cl4, Cl4, Cl5, Cl5, Cl6, Cl6, C72, Cl4B, Cl5B, Cl6B, C72B,
 Cl1B, Cl2B, Cl3B, C71B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N7, C56, C57, C58, C59, C60, C61, C62, C63, N7A, C56A, C57A, C58A, C59A, C60A,
  C61A, C62A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C14, C15, C16, C17, C40, C41, C42, C43, C13A, C14A, C15A, C16A, C17A,
 C38A, C39A, C40A, C41A, C42A, C43A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Sb1, F1, F2, F3, F4, F5, F6, Sb1A, F1A, F2A, F3A, F4A, F5A, F6A, Sb1B, F1B,
 F2B, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim C71 \\sim C71 \\sim Cl1A \\sim Cl2A \\sim Cl3A
\\sim C71A \\sim C71A \\sim Cl4A \\sim Cl4A \\sim Cl5A \\sim Cl5A \\sim Cl6A
\\sim Cl6A \\sim C72A \\sim Cl4 \\sim Cl4 \\sim Cl5 \\sim Cl5 \\sim Cl6 \\sim
Cl6 \\sim C72 \\sim Cl4B \\sim Cl5B \\sim Cl6B \\sim C72B \\sim Cl1B \\sim Cl2B
\\sim Cl3B \\sim C71B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N7 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim N7A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A
\\sim C62A \\sim C63A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C38A \\sim
C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Sb1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim Sb1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim Sb1B \\sim F1B \\sim
F2B \\sim F3B \\sim F4B \\sim F5B \\sim F6B: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq,
Uanis(Cl3A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(Cl4A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl5A) \\sim Ueq,
Uanis(Cl5A) \\sim Ueq, Uanis(Cl6A) \\sim Ueq, Uanis(Cl6A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(Cl6) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(Cl4B) \\sim Ueq, Uanis(Cl5B) \\sim Ueq, Uanis(Cl6B)
\\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq,
Uanis(Cl3B) \\sim Ueq, Uanis(C71B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(N7) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(N7A) \\sim Ueq, Uanis(C56A)
\\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C63A) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(Sb1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(Sb1A)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(Sb1B)
\\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq,
Uanis(F4B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C56) = Uanis(C56A)
6. Same fragment restrains
{Sb1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Sb1, F1, F2, F3, F4, F5, F6}
7. Others
 1*[Sof(Cl4)+Sof(Cl5)+Sof(Cl6)+Sof(C72)+Sof(H72)]+1*[Sof(Cl4A)+Sof(Cl5A)+
 Sof(Cl6A)+Sof(C72A)+Sof(H72A)]+1*[Sof(Cl4B)+Sof(Cl5B)+Sof(Cl6B)+Sof(C72B)+
 Sof(H72B)]=1 with esd of 0.0001
 1*[Sof(Sb1)+Sof(F1)+Sof(F2)+Sof(F3)+Sof(F4)+Sof(F5)+Sof(F6)]+1*[Sof(Sb1A)+
 Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(Sb1B)+Sof(F1B)+
 Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]=1 with esd of 0.0001
 1*[Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+Sof(C38)+Sof(H38A)+Sof(H38B)+
 Sof(C39)+Sof(H39A)+Sof(H39B)+Sof(H39C)+Sof(C40)+Sof(H40A)+Sof(H40B)+Sof(C41)+
 Sof(H41A)+Sof(H41B)+Sof(H41C)+Sof(C42)+Sof(H42A)+Sof(H42B)+Sof(C43)+Sof(H43A)+
 Sof(H43B)+Sof(H43C)+Sof(C13A)+Sof(C14A)+Sof(C15A)+Sof(C16A)+Sof(C17A)+
 Sof(C38A)+Sof(H38C)+Sof(H38D)+Sof(C39A)+Sof(H39D)+Sof(H39E)+Sof(H39F)+
 Sof(C40A)+Sof(H40C)+Sof(H40D)+Sof(C41A)+Sof(H41D)+Sof(H41E)+Sof(H41F)+
 Sof(C42A)+Sof(H42C)+Sof(H42D)+Sof(C43A)+Sof(H43D)+Sof(H43E)+Sof(H43F)+Sof(Cl1)+
 Sof(Cl2)+Sof(Cl3)+Sof(C71)+Sof(H71)]+1*[Sof(Cl1A)+Sof(Cl2A)+Sof(Cl3A)+
 Sof(C71A)+Sof(H71A)]+1*[Sof(Cl1B)+Sof(Cl2B)+Sof(Cl3B)+Sof(C71B)+Sof(H71B)]=1
 with esd of 0.0001
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(C72)=Sof(H72)=FVAR(1)
 Sof(N7A)=Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(2)
 Sof(N7)=Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(2)
 Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C38A)=Sof(H38C)=
 Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C71)=Sof(H71)=FVAR(3)
 Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=Sof(C72A)=Sof(H72A)=FVAR(4)
 Sof(Cl4B)=Sof(Cl5B)=Sof(Cl6B)=Sof(C72B)=Sof(H72B)=FVAR(5)
 Sof(Sb1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(6)
 Sof(Sb1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(7)
 Sof(Sb1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(8)
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C71A)=Sof(H71A)=FVAR(9)
 Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C71B)=Sof(H71B)=FVAR(10)
8.a Ternary CH refined with riding coordinates:
 C71(H71), C71A(H71A), C71B(H71B), C72A(H72A), C72(H72), C72B(H72B)
8.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C44(H44A,H44B), C46(H46A,
 H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B),
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C38A(H38C,H38D), C40A(H40C,
 H40D), C42A(H42C,H42D)
8.c Aromatic/amide H refined with riding coordinates:
 C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C57(H57), C58(H58),
 C60(H60), C61(H61), C57A(H57A), C58A(H58A), C60A(H60A), C61A(H61A)
8.d Idealised Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C62A(H62D,H62E,H62F), C63A(H63D,
 H63E,H63F)
8.e Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C39A(H39D,H39E,H39F), C41A(H41D,H41E,
 H41F), C43A(H43D,H43E,H43F)
;
_shelx_res_checksum              65229
_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 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.840