Electron-donating arene-substituted pentacenedione derivatives: a study of structural, electronic, and electrochemical properties
Younes, Eyad A.; Hammad, Yamen J.; Salami, Fatemeh; Rasras, Anas J.; Al-Qawasmeh, Raed A.; Zhao, Yuming; RSC Advances 14 (2024) 5331–5339; doi:10.1039/D3RA05173K

data_7248118
_publ_section_title
;
 Electron-donating arene-substituted pentacenedione derivatives: a study
 of structural, electronic, and electrochemical properties
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              5331
_journal_page_last               5339
_journal_paper_doi               10.1039/D3RA05173K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety
'C88 H46 O2, 1.75(C4 H8 O), 0.35(C H2 Cl2), 3(C3 H7), 0.75(C6 H12)'
_chemical_formula_sum            'C108.85 H90.7 Cl0.7 O3.75'
_chemical_formula_weight         1483.52
_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             2022-10-24
_audit_creation_method
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.222(2)
_cell_angle_beta                 93.435(2)
_cell_angle_gamma                106.380(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5911(3)
_cell_length_b                   14.1632(4)
_cell_length_c                   23.9764(6)
_cell_measurement_reflns_used    19451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9710
_cell_measurement_theta_min      3.2620
_cell_volume                     4400.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_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    -73.00  24.00   0.50    2.55    --  -48.39  84.00-124.00  194
  2  \w    -21.00  73.00   0.50    2.55    --   48.39 -84.00 114.00  188
  3  \w   -115.00 -18.00   0.50   10.19    --  -90.00  84.00-124.00  194
  4  \w   -161.00 -79.00   0.50   10.19    --  -90.00 -84.00 114.00  164
  5  \w     40.00 136.00   0.50   10.19    --  111.50 -84.00 114.00  192
  6  \w    101.00 178.00   0.50   10.19    --  111.50  84.00-124.00  154
  7  \w    -34.00  24.00   0.50    2.55    --  -48.39  37.00   0.00  116
  8  \w    -16.00  26.00   0.50    2.55    --  -48.39  19.00-120.00   84
  9  \w    -16.00  26.00   0.50    2.55    --  -48.39  19.00 150.00   84
 10  \w    -16.00  26.00   0.50    2.55    --  -48.39  19.00 -60.00   84
 11  \w    -16.00  26.00   0.50    2.55    --  -48.39  19.00-150.00   84
 12  \w    -86.00 -13.00   0.50    2.55    --  -48.39 125.00 120.00  146
 13  \w     39.00 123.00   0.50    2.55    --   48.39  19.00 -90.00  168
 14  \w    -24.00  48.00   0.50    2.55    --   48.39 -37.00 150.00  144
 15  \w   -161.00 -83.00   0.50   10.19    --  -90.00 -94.00-150.00  156
 16  \w    -65.00 -18.00   0.50   10.19    --  -90.00  61.00   0.00   94
 17  \w     40.00  79.00   0.50   10.19    --  111.50 -61.00 120.00   78
 18  \w     40.00 105.00   0.50   10.19    --  111.50 -94.00  90.00  130
 19  \w     96.00 178.00   0.50   10.19    --  111.50  61.00  90.00  164
 20  \w     40.00  79.00   0.50   10.19    --  111.50 -61.00   0.00   78
 21  \w     40.00 105.00   0.50   10.19    --  111.50 -94.00-150.00  130
 22  \w    101.00 178.00   0.50   10.19    --  111.50  15.00 150.00  154
 23  \w    101.00 178.00   0.50   10.19    --  111.50  30.00-120.00  154
 24  \w     40.00 105.00   0.50   10.19    --  111.50 -94.00-180.00  130
 25  \w     40.00  80.00   0.50   10.19    --  111.50 -94.00   0.00   80
 26  \w    101.00 178.00   0.50   10.19    --  111.50  45.00-150.00  154
 27  \w    101.00 178.00   0.50   10.19    --  111.50  45.00   0.00  154
 28  \w     40.00  79.00   0.50   10.19    --  111.50 -61.00-120.00   78
 29  \w     42.00 111.00   0.50   10.19    --  111.50-125.00 -30.00  138
 30  \w     40.00 105.00   0.50   10.19    --  111.50 -94.00 -90.00  130
 31  \w     40.00  65.00   0.50   10.19    --  111.50 -94.00  30.00   50
 32  \w    101.00 178.00   0.50   10.19    --  111.50  45.00 -60.00  154
 33  \w    101.00 178.00   0.50   10.19    --  111.50  30.00   0.00  154
 34  \w     90.00 178.00   0.50   10.19    --  111.50  77.00 150.00  176
 35  \w     40.00  79.00   0.50   10.19    --  111.50 -61.00  30.00   78
 36  \w     41.00  66.00   0.50   10.19    --  111.50-104.00  -6.18   50
 37  \w     40.00  79.00   0.50   10.19    --  111.50 -61.00-180.00   78
 38  \w     42.00 111.00   0.50   10.19    --  111.50-125.00-180.00  138
 39  \w     42.00  92.00   0.50   10.19    --  111.50-125.00   0.00  100
 40  \w    101.00 178.00   0.50   10.19    --  111.50  30.00  60.00  154
 41  \w     96.00 178.00   0.50   10.19    --  111.50  61.00 -60.00  164
 42  \w     41.00 107.00   0.50   10.19    --  111.50-103.00 -99.30  132
 43  \w     40.00 105.00   0.50   10.19    --  111.50 -94.00 150.00  130
 44  \w     41.00  91.00   0.50   10.19    --  111.50-102.00 -41.34  100
 45  \w     40.00  79.00   0.50   10.19    --  111.50 -61.00-150.00   78
 46  \w     40.00 105.00   0.50   10.19    --  111.50 -94.00 120.00  130
 47  \w     41.00 106.00   0.50   10.19    --  111.50 -97.00  67.92  130
 48  \w     96.00 178.00   0.50   10.19    --  111.50  61.00-180.00  164
 49  \w   -120.00 -27.00   0.50    2.55    --  -48.39 -77.00   0.00  186
 50  \w   -120.00 -70.00   0.50    2.55    --  -48.39 -77.00-120.00  100
 51  \w   -120.00 -27.00   0.50    2.55    --  -48.39 -77.00 150.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0358177000
_diffrn_orient_matrix_UB_12      -0.0305110000
_diffrn_orient_matrix_UB_13      -0.0565464000
_diffrn_orient_matrix_UB_21      -0.0597276000
_diffrn_orient_matrix_UB_22      -0.1085888000
_diffrn_orient_matrix_UB_23      0.0049988000
_diffrn_orient_matrix_UB_31      -0.0959584000
_diffrn_orient_matrix_UB_32      0.0157151000
_diffrn_orient_matrix_UB_33      -0.0309551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            100508
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.519
_diffrn_reflns_theta_min         3.267
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.62a (Rigaku Oxford Diffraction, 2022)
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    1.120
_exptl_crystal_description       prism
_exptl_crystal_F_000             1571
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         18467
_refine_ls_number_restraints     789
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.1026
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3072
_refine_ls_wR_factor_ref         0.3434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11683
_reflns_number_total             18467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra05173k2.cif
_cod_data_source_block           ey-pyrene
_cod_original_formula_sum        'C108.85 H90.70 Cl0.70 O3.75'
_cod_database_code               7248118
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C108H90O4
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.770
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C112-C113 = C113-C114 = C114-C115 = C115-C116 = C116-C117
 1.52 with sigma of 0.02
 Cl3-C111 = Cl4-C111
 1.771 with sigma of 0.01
 Cl3-C111
 1.78 with sigma of 0.02
 Cl1-C106 = Cl2-C106
 1.771 with sigma of 0.01
 Cl4-C111
 1.77 with sigma of 0.02
 Cl1-C106
 1.78 with sigma of 0.02
 Cl2-C106
 1.77 with sigma of 0.02
 Cl1-Cl2
 2.916 with sigma of 0.03
 C105-C104 = C103-C102
 1.53 with sigma of 0.02
 O3-C105 = O3-C102
 1.44 with sigma of 0.02
 C104-C103
 1.54 with sigma of 0.02
 O4-C110 = O4-C107
 1.44 with sigma of 0.02
 C110-C109 = C108-C107
 1.53 with sigma of 0.02
 C109-C108
 1.54 with sigma of 0.02
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl5-Cl6
 2.916 with sigma of 0.03
 Cl5-C118
 1.78 with sigma of 0.02
 Cl6-C118
 1.77 with sigma of 0.02
 Cl5-C118 = Cl6-C118
 1.771 with sigma of 0.01
 C112-C114 = C115-C117
 2.53 with sigma of 0.04
 Cl1-Cl2
 2.92 with sigma of 0.04
 C113-C115 = C114-C116
 2.54 with sigma of 0.04
 O3-C104 = O3-C103 = C105-C103 = C104-C102
 2.38 with sigma of 0.04
 O4-C109 = O4-C108 = C110-C108 = C109-C107
 2.38 with sigma of 0.04
 Cl3-Cl4
 2.92 with sigma of 0.04
 Cl5-Cl6
 2.92 with sigma of 0.04
 C112-C114 \\sim C114-C116 \\sim C113-C115 \\sim C115-C117
 with sigma of 0.04
 C112-C113 \\sim C113-C114 \\sim C114-C115 \\sim C115-C116 \\sim C116-C117
 with sigma of 0.02
 O3-C104 \\sim O3-C103
 with sigma of 0.04
 C104-C102 \\sim C105-C103
 with sigma of 0.04
 O3-C105 \\sim O3-C102
 with sigma of 0.02
 C105-C104 \\sim C104-C103 \\sim C103-C102
 with sigma of 0.02
 O4-C110 \\sim O4-C107
 with sigma of 0.02
 C110-C109 \\sim C109-C108 \\sim C108-C107
 with sigma of 0.02
 C109-C107 \\sim C110-C108
 with sigma of 0.04
 O4-C109 \\sim O4-C108
 with sigma of 0.04
 C80-C88 \\sim C80A-C88A
 with sigma of 0.04
 C82-C83 \\sim C82A-C83A
 with sigma of 0.02
 C79-C81 \\sim C79A-C81A
 with sigma of 0.04
 C79-C80 \\sim C79A-C80A
 with sigma of 0.02
 C77-C79 \\sim C77A-C79A
 with sigma of 0.04
 C82-C88 \\sim C82A-C88A
 with sigma of 0.04
 C79-C88 \\sim C79A-C88A
 with sigma of 0.02
 C83-C87 \\sim C83A-C87A
 with sigma of 0.04
 C78-C88 \\sim C78A-C88A
 with sigma of 0.04
 C84-C86 \\sim C84A-C86
 with sigma of 0.04
 C79-C87 \\sim C79A-C87A
 with sigma of 0.04
 C86-C88 \\sim C86-C88A
 with sigma of 0.04
 C81-C82 \\sim C81A-C82A
 with sigma of 0.02
 C78-C80 \\sim C78A-C80A
 with sigma of 0.04
 C80-C81 \\sim C80A-C81A
 with sigma of 0.02
 C79-C83 \\sim C79A-C83A
 with sigma of 0.04
 C76-C77 \\sim C76A-C77A
 with sigma of 0.02
 C80-C82 \\sim C80A-C82A
 with sigma of 0.04
 C76-C87 \\sim C76A-C87A
 with sigma of 0.02
 C81-C83 \\sim C81A-C83A
 with sigma of 0.04
 C77-C87 \\sim C77A-C87A
 with sigma of 0.04
 C83-C84 \\sim C83A-C84A
 with sigma of 0.02
 C83-C88 \\sim C83A-C88A
 with sigma of 0.02
 C75-C76 \\sim C75-C76A
 with sigma of 0.02
 C84-C85 \\sim C84A-C85A
 with sigma of 0.02
 C84-C88 \\sim C84A-C88A
 with sigma of 0.04
 C85-C86 \\sim C85A-C86
 with sigma of 0.02
 C86-C87 \\sim C86-C87A
 with sigma of 0.02
 C87-C88 \\sim C87A-C88A
 with sigma of 0.02
 C77-C78 \\sim C77A-C78A
 with sigma of 0.02
 C75-C77 \\sim C75-C77A
 with sigma of 0.04
 C75-C87 \\sim C75-C87A
 with sigma of 0.04
 C82-C84 \\sim C82A-C84A
 with sigma of 0.04
 C76-C78 \\sim C76A-C78A
 with sigma of 0.04
 C76-C86 \\sim C76A-C86
 with sigma of 0.04
 C76-C88 \\sim C76A-C88A
 with sigma of 0.04
 C83-C85 \\sim C83A-C85A
 with sigma of 0.04
 C78-C79 \\sim C78A-C79A
 with sigma of 0.02
3. Rigid bond restraints
 C76, C76A, C77, C77A, C78, C78A, C79, C79A, C80, C80A, C81, C81A, C82, C82A,
 C83, C83A, C84, C84A, C85, C85A, C86, C87, C87A, C88, C88A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim Cl4 \\sim C111: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1 \\sim Cl2 \\sim C106: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O3 \\sim C102 \\sim C103 \\sim C104 \\sim C105: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O4 \\sim C107 \\sim C108 \\sim C109 \\sim C110: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim Cl6 \\sim C118: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C76 \\sim C76A \\sim C77 \\sim C77A \\sim C78 \\sim C78A \\sim C79 \\sim C79A
\\sim C80 \\sim C80A \\sim C81 \\sim C81A \\sim C82 \\sim C82A \\sim C83 \\sim
C83A \\sim C84 \\sim C84A \\sim C85 \\sim C85A \\sim C86 \\sim C87 \\sim C87A
\\sim C88 \\sim C88A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C106) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C111) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C93) = Uanis(C94)
Uanis(Cl3) = Uanis(Cl4)
Uanis(Cl1) = Uanis(Cl2)
5. Rigid body (RIGU) restrains
 Cl3, Cl4, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C112, C113, C114, C115, C116, C117
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C107, C108, C109, C110
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C118
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H92C)=Sof(H92D)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=1-FVAR(1)
 Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H95A)=Sof(H95B)=
 Sof(H95C)=FVAR(1)
 Sof(H75A)=Sof(C76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C79A)=
 Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=
 Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(H85A)=Sof(C87A)=Sof(C88A)=1-FVAR(2)
 Sof(H75)=Sof(C76)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(C80)=
 Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(C84)=Sof(H84)=
 Sof(C85)=Sof(H85)=Sof(C87)=Sof(C88)=FVAR(2)
 Fixed Sof: O3(0.9) C102(0.9) H10L(0.9) H10M(0.9) C103(0.9) H10N(0.9)
 H10O(0.9) C104(0.9) H10P(0.9) H10Q(0.9) C105(0.9) H10R(0.9) H10S(0.9) O4(0.85)
 Cl3(0.15) Cl4(0.15) C107(0.85) H10F(0.85) H10G(0.85) C108(0.85) H10H(0.85)
 H10I(0.85) C109(0.85) H10J(0.85) H10K(0.85) C110(0.85) H11O(0.85) H11P(0.85)
 C111(0.15) H11Q(0.15) H11R(0.15) Cl1(0.1) Cl2(0.1) C106(0.1) H10T(0.1)
 H10U(0.1) Cl5(0.1) Cl6(0.1) C118(0.1) H11S(0.1) H11T(0.1) C96(0.75) H96A(0.75)
 H96B(0.75) H96C(0.75) C97(0.75) H97(0.75) C98(0.75) H98(0.75) C99(0.75)
 H99A(0.75) H99B(0.75) C100(0.75) H10A(0.75) H10B(0.75) C101(0.75) H10C(0.75)
 H10D(0.75) H10E(0.75) C112(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C113(0.5)
 H11D(0.5) H11E(0.5) C114(0.5) H11F(0.5) H11G(0.5) C115(0.5) H11H(0.5)
 H11I(0.5) C116(0.5) H11J(0.5) H11K(0.5) C117(0.5) H11L(0.5) H11M(0.5) H11N(0.5)
7.a Riding coordinates:
 C95(H95D,H95E,H95F), C95(H95A,H95B,H95C), C101(H10C,H10D,H10E), C112(H11A,
 H11B,H11C), C117(H11L,H11M,H11N)
7.b Secondary CH2 refined with riding coordinates:
 C102(H10L,H10M), C103(H10N,H10O), C104(H10P,H10Q), C105(H10R,H10S), C107(H10F,
 H10G), C108(H10H,H10I), C109(H10J,H10K), C110(H11O,H11P), C111(H11Q,H11R),
 C106(H10T,H10U), C118(H11S,H11T), C90(H90A,H90B), C91(H91A,H91B), C92(H92C,
 H92D), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C99(H99A,H99B),
 C100(H10A,H10B), C113(H11D,H11E), C114(H11F,H11G), C115(H11H,H11I), C116(H11J,
 H11K)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36), C41(H41), C42(H42), C44(H44), C45(H45),
 C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C58(H58), C59(H59), C61(H61),
  C62(H62), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C74(H74),
 C75(H75), C75(H75A), C77(H77), C77A(H77A), C78(H78), C78A(H78A), C80(H80),
 C80A(H80A), C81(H81), C81A(H81A), C82(H82), C82A(H82A), C84(H84), C84A(H84A),
 C85(H85), C85A(H85A), C97(H97), C98(H98)
7.d Idealised Me refined as rotating group:
 C89(H89A,H89B,H89C), C96(H96A,H96B,H96C)
;
_shelx_res_checksum              20645
_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 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.542