π-extended pyrenes: from an antiaromatic buckybowl to doubly curved nanocarbons with gulf architectures.
Liu, Binbin; Jin, Zhengxiong; Liu, Xinyue; Sun, Lanfei; Yang, Cao; Zhang, Lei; Chemical science 15 (2024) 16529–16535; doi:10.1039/d4sc03460k

data_1573025
_publ_section_title
;
 &#x3c0;-extended pyrenes: from an antiaromatic buckybowl to doubly curved
 nanocarbons with gulf architectures.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16529
_journal_page_last               16535
_journal_paper_doi               10.1039/d4sc03460k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C6 H5 Cl, 2(C68 H79)'
_chemical_formula_sum            'C142 H163 Cl'
_chemical_formula_weight         1905.16
_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             2022-08-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7294(2)
_cell_length_b                   16.10060(10)
_cell_length_c                   31.9392(2)
_cell_measurement_reflns_used    49671
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      66.5400
_cell_measurement_theta_min      3.7400
_cell_volume                     11954.23(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     52.00 132.00   0.50    3.00    --   43.40  55.00  30.00  160
  2  \w    -11.00 132.00   0.50    3.00    --   43.40  28.00 150.00  286
  3  \w    105.00 132.00   0.50    3.00    --   43.40  55.00  60.00   54
  4  \w    -45.00 -19.00   0.50    3.00    --   43.40  55.00  60.00   52
  5  \w     33.00  59.00   0.50    3.00    --   43.40  55.00  60.00   52
  6  \w      1.00 119.00   0.50   10.00    --   90.00  46.00 -30.00  236
  7  \w    116.00 176.00   0.50   10.00    --   90.00  37.00  60.00  120
  8  \w    129.00 166.00   0.50   10.00    --   90.00  46.00  30.00   74
  9  \w     33.00  61.00   0.50   10.00    --   90.00  37.00  60.00   56
 10  \w    102.00 129.00   0.50   10.00    --   90.00  37.00 120.00   54
 11  \w     35.00  67.00   0.50   10.00    --   90.00   9.00 -30.00   64
 12  \w      8.00  52.00   0.50   10.00    --   90.00  28.00 -30.00   88
 13  \w      2.00  33.00   0.50   10.00    --   90.00  46.00 -60.00   62
 14  \w     76.00 107.00   0.50   10.00    --   90.00  46.00 -60.00   62
 15  \w    125.00 179.00   0.50   10.00    --   90.00  46.00   0.00  108
 16  \w     25.00  78.00   0.50   10.00    --   90.00  37.00 120.00  106
 17  \w    122.00 152.00   0.50   10.00    --   90.00  28.00 -90.00   60
 18  \w     36.00 105.00   0.50   10.00    --   90.00  46.00   0.00  138
 19  \w     83.00 111.00   0.50   10.00    --   90.00  28.00 -90.00   56
 20  \w     20.00  75.00   0.50   10.00    --   90.00  46.00 -90.00  110
 21  \w    152.00 178.00   0.50   10.00    --   90.00  46.00 -90.00   52
 22  \w    123.00 166.00   0.50   10.00    --   90.00  46.00  60.00   86
 23  \w    125.00 168.00   0.50   10.00    --   90.00  46.00 -60.00   86
 24  \w    122.00 147.00   0.50   10.00    --   90.00   9.00 -30.00   50
 25  \w    135.00 162.00   0.50   10.00    --   90.00  46.00 -30.00   54
 26  \w    131.00 167.00   0.50   10.00    --   90.00  28.00 -30.00   72
 27  \w      3.00  29.00   0.50   10.00    --   90.00   9.00-180.00   52
 28  \w     48.00  74.00   0.50   10.00    --   90.00   9.00   0.00   52
 29  \w    122.00 169.00   0.50   10.00    --   90.00  37.00-180.00   94
 30  \w      3.00  45.00   0.50   10.00    --   90.00  37.00 -60.00   84
 31  \w     45.00  70.00   0.50   10.00    --   90.00  46.00  30.00   50
 32  \w      2.00 159.00   0.50   10.00    --   90.00  45.00 -99.55  314
 33  \w    -41.00 -13.00   0.50    3.00    --   43.20  55.00-150.00   56
 34  \w     73.00 133.00   0.50    3.00    --   43.20  55.00-150.00  120
 35  \w     31.00  58.00   0.50    3.00    --   43.20  55.00 -90.00   54
 36  \w     17.00  51.00   0.50    3.00    --   43.20  55.00-150.00   68
 37  \w    107.00 133.00   0.50    3.00    --   43.20  55.00 -60.00   52
 38  \w    -34.00  -8.00   0.50    3.00    --   43.20  55.00 -90.00   52
 39  \w     59.00 100.00   0.50   10.00    --   90.00  46.00-180.00   82
 40  \w    104.00 176.00   0.50   10.00    --   90.00  46.00 150.00  144
 41  \w     25.00  51.00   0.50   10.00    --   90.00  44.00 -75.40   52
 42  \w     78.00 115.00   0.50   10.00    --   90.00  46.00-150.00   74
 43  \w    142.00 172.00   0.50   10.00    --   90.00  46.00-150.00   60
 44  \w    141.00 166.00   0.50   10.00    --   90.00  46.00-120.00   50
 45  \w      1.00  30.00   0.50   10.00    --   90.00  46.00  90.00   58
 46  \w    140.00 178.00   0.50   10.00    --   90.00  46.00  90.00   76
 47  \w    135.00 160.00   0.50   10.00    --   90.00  46.00 120.00   50
 48  \w     57.00  82.00   0.50   10.00    --   90.00  46.00 150.00   50
 49  \w    154.00 179.00   0.50   10.00    --   90.00  18.00  30.00   50
 50  \w     89.00 115.00   0.50   10.00    --   90.00  18.00-180.00   52
 51  \w    125.00 150.00   0.50   10.00    --   90.00  28.00 120.00   50
 52  \w     12.00  57.00   0.50   10.00    --   90.00  37.00-150.00   90
 53  \w    121.00 169.00   0.50   10.00    --   90.00  37.00-150.00   96
 54  \w     18.00  44.00   0.50   10.00    --   90.00  18.00 -90.00   52
 55  \w     77.00 133.00   0.50   10.00    --   90.00  18.00 -90.00  112
 56  \w     24.00  50.00   0.50   10.00    --   90.00  18.00 -30.00   52
 57  \w     73.00 106.00   0.50   10.00    --   90.00  18.00 -30.00   66
 58  \w    143.00 168.00   0.50   10.00    --   90.00  18.00 -30.00   50
 59  \w    101.00 127.00   0.50   10.00    --   90.00  46.00 120.00   52
 60  \w    151.00 177.00   0.50   10.00    --   90.00   0.00-180.00   52
 61  \w     19.00  55.00   0.50   10.00    --   90.00   9.00 150.00   72
 62  \w     81.00 106.00   0.50   10.00    --   90.00  37.00 -90.00   50
 63  \w    100.00 147.00   0.50   10.00    --   90.00  37.00-120.00   94
 64  \w     84.00 126.00   0.50   10.00    --   90.00   0.00-180.00   84
 65  \w    144.00 171.00   0.50   10.00    --   90.00  37.00 -90.00   54
 66  \w     12.00  38.00   0.50   10.00    --   90.00  18.00-180.00   52
 67  \w     13.00  47.00   0.50   10.00    --   90.00  37.00-120.00   68
 68  \w     30.00  56.00   0.50   10.00    --   90.00  18.00  30.00   52
 69  \w    120.00 178.00   0.50   10.00    --   90.00  46.00-180.00  116
 70  \w    150.00 175.00   0.50   10.00    --   90.00  28.00-150.00   50
 71  \w    132.00 158.00   0.50   10.00    --   90.00  44.00 -75.40   52
 72  \w     12.00  37.00   0.50   10.00    --   90.00  37.00 -30.00   50
 73  \w    138.00 163.00   0.50   10.00    --   90.00  37.00  90.00   50
 74  \w    115.00 141.00   0.50   10.00    --   90.00  46.00 -90.00   52
 75  \w    129.00 177.00   0.50   10.00    --   90.00  54.00  21.56   96
 76  \w      5.00  30.00   0.50   10.00    --   90.00  54.00  21.56   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344963000
_diffrn_orient_matrix_UB_12      0.0275682000
_diffrn_orient_matrix_UB_13      -0.0439022000
_diffrn_orient_matrix_UB_21      -0.0002527000
_diffrn_orient_matrix_UB_22      0.0900053000
_diffrn_orient_matrix_UB_23      0.0163572000
_diffrn_orient_matrix_UB_31      0.0565876000
_diffrn_orient_matrix_UB_32      0.0172627000
_diffrn_orient_matrix_UB_33      -0.0151080000
_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  0.1340
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            236795
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.790
_diffrn_reflns_theta_max         66.790
_diffrn_reflns_theta_min         3.474
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1624
_refine_ls_number_reflns         20853
_refine_ls_number_restraints     1122
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1321P)^2^+2.7046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15428
_reflns_number_total             20853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03460k2.cif
_cod_data_source_block           lbb2_sq
_cod_original_cell_volume        11954.24(15)
_cod_database_code               1573025
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     CH
_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. Restrained distances
 C37-C39 = C38-C37 = C40-C37 = C40-C41 = C42-C41 = C43A-C41 = C44-C41 = C39A-
 C37A = C38A-C37A = C40A-C37A = C41A-C40A = C41A-C44A = C42A-C41A = C41A-C43
 1.54 with sigma of 0.01
 C54-C53 = C55-C53 = C56-C53 = C56-C57 = C60-C57 = C58-C57 = C59-C57 = C54A-
 C53A = C55A-C53A = C56A-C53A = C57A-C56A = C60A-C57A = C59A-C57A = C58A-C57A
 1.54 with sigma of 0.01
 C115-C113 = C114-C113 = C116-C113 = C116-C117 = C119-C117 = C120-C117 = C118-
 C117 = C1G-C1A = C1G-C1C = C1G-C1B = C1H-C1B = C1H-C1E = C1H-C1D = C1H-C1F
 1.54 with sigma of 0.01
 C112-C109 = C110-C109 = C111-C109 = C1K-C109 = C1I-C109 = C1J-C109
 1.54 with sigma of 0.01
 C138-C137 = C139-C138 = C140-C139 = C141-C140 = C142-C141 = C142-C137
 1.39 with sigma of 0.01
 C1N-C125 = C1M-C125 = C1L-C125
 1.54 with sigma of 0.01
 C60A-C58A
 2.5 with sigma of 0.02
 C59A-C60A
 2.5 with sigma of 0.02
 C59A-C58A
 2.5 with sigma of 0.02
 C1D-C1F
 2.5 with sigma of 0.02
 C1E-C1D
 2.5 with sigma of 0.02
 C1F-C1E
 2.5 with sigma of 0.02
 C1L-C1M
 2.5 with sigma of 0.02
 C1M-C1N
 2.5 with sigma of 0.02
 C1L-C1N
 2.5 with sigma of 0.02
 C41-C42 \\sim C41A-C42
 with sigma of 0.02
 C41-C40 \\sim C41A-C40
 with sigma of 0.02
 C41-C43A \\sim C41A-C43A
 with sigma of 0.02
 C41-C44 \\sim C41A-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43A \\sim C44
\\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43
\\sim C44A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim
C60A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim
C120 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G
\\sim C1H: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C1I \\sim C1J \\sim C1K: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C125 \\sim C126 \\sim C127 \\sim C128 \\sim C1L \\sim C1M \\sim C1N: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C56A)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C58A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C125) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C1L)
\\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C126) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(1)
 Sof(C41A)=Sof(C53A)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=
 Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(2)
 Sof(C41)=Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=
 Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(C1G)=
 Sof(C1H)=1-FVAR(3)
 Sof(C113)=Sof(C114)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C115)=Sof(H11M)=
 Sof(H11N)=Sof(H11O)=Sof(C116)=Sof(H11P)=Sof(H11Q)=Sof(C117)=Sof(C118)=
 Sof(H11R)=Sof(H11S)=Sof(H11T)=Sof(C119)=Sof(H11U)=Sof(H11V)=Sof(H11W)=
 Sof(C120)=Sof(H12R)=Sof(H12S)=Sof(H12T)=FVAR(3)
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=1-FVAR(4)
 Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(4)
 Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=
 Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=1-FVAR(5)
 Sof(C126)=Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(C127)=Sof(H12L)=Sof(H12M)=
 Sof(H12N)=Sof(C128)=Sof(H12O)=Sof(H12P)=Sof(H12Q)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C64(H64A,H64B), C40(H40A,H40B), C56(H56A,H56B), C40A(H40C,
 H40D), C56A(H56C,H56D), C108(H10G,H10H), C124(H12G,H12H), C132(H13G,H13H),
 C116(H11P,H11Q), C1B(H1BA,H1BB)
5.b Aromatic/amide H refined with riding coordinates:
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C5(H5), C9(H9),
 C10(H10), C12(H12), C15(H15), C17(H17), C20(H20), C22(H22), C25(H25), C27(H27),
  C28(H28), C73(H73), C77(H77), C78(H78), C80(H80), C83(H83), C85(H85),
 C88(H88), C90(H90), C93(H93), C95(H95), C96(H96)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C42A(H42D,H42E,H42F), C43(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C54A(H54D,
 H54E,H54F), C55A(H55D,H55E,H55F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C106(H10A,H10B,H10C), C107(H10D,H10E,H10F), C122(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C126(H12I,H12J,H12K), C127(H12L,H12M,H12N),
 C128(H12O,H12P,H12Q), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C134(H13I,
 H13J,H13K), C135(H13L,H13M,H13N), C136(H13O,H13P,H13Q), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,H11K,H11L), C115(H11M,
 H11N,H11O), C118(H11R,H11S,H11T), C119(H11U,H11V,H11W), C120(H12R,H12S,H12T),
 C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC), C1F(H1FA,H1FB,H1FC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,
 H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC)
;
_shelx_res_checksum              17531
_shelx_hkl_checksum              11871
_shelx_fab_checksum              30285
_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 3.198
_oxdiff_exptl_absorpt_empirical_full_min 0.189