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_1573023
_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         'C H Cl3, C136 H170'
_chemical_formula_sum            'C137 H171 Cl3'
_chemical_formula_weight         1924.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-06 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.601(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.6708(6)
_cell_length_b                   24.1800(2)
_cell_length_c                   26.6822(6)
_cell_measurement_reflns_used    48758
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      66.2150
_cell_measurement_theta_min      3.5660
_cell_volume                     23646.2(7)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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    -89.00  51.00   0.50    0.50    --   -0.70  46.00  90.00  280
  2  \w    -89.00  89.00   0.50    0.50    --    0.70  46.00-180.00  356
  3  \w    -72.00 -22.00   0.50    0.50    --    0.70  55.00-150.00  100
  4  \w     18.00  46.00   0.50    2.00    --   90.00  46.00  90.00   56
  5  \w    113.00 158.00   0.50    2.00    --   90.00  46.00-150.00   90
  6  \w     58.00  84.00   0.50    2.00    --   90.00  46.00  60.00   52
  7  \w     51.00  84.00   0.50    2.00    --   90.00  46.00-150.00   66
  8  \w     77.00 178.00   0.50    2.00    --   90.00  46.00   0.00  202
  9  \w      2.00  62.00   0.50    2.00    --   90.00  46.00 150.00  120
 10  \w     95.00 178.00   0.50    2.00    --   90.00  46.00 150.00  166
 11  \w      1.00  58.00   0.50    2.00    --   90.00  46.00 -90.00  114
 12  \w    128.00 179.00   0.50    2.00    --   90.00  46.00 -90.00  102
 13  \w    113.00 179.00   0.50    2.00    --   90.00  18.00  90.00  132
 14  \w    107.00 168.00   0.50    2.00    --   90.00  46.00  60.00  122
 15  \w    108.00 163.00   0.50    2.00    --   90.00  46.00 -30.00  110
 16  \w     69.00  95.00   0.50    2.00    --   90.00  18.00 150.00   52
 17  \w      1.00 103.00   0.50    2.00    --   90.00  46.00-180.00  204
 18  \w    113.00 178.00   0.50    2.00    --   90.00  46.00-180.00  130
 19  \w     35.00  75.00   0.50    2.00    --   90.00  37.00-120.00   80
 20  \w     89.00 115.00   0.50    2.00    --   90.00  37.00-120.00   52
 21  \w    141.00 176.00   0.50    2.00    --   90.00  37.00-120.00   70
 22  \w      9.00  34.00   0.50    2.00    --   90.00  46.00 120.00   50
 23  \w    130.00 168.00   0.50    2.00    --   90.00  46.00 120.00   76
 24  \w     13.00  39.00   0.50    2.00    --   90.00  46.00 -60.00   52
 25  \w     97.00 164.00   0.50    2.00    --   90.00  46.00 -60.00  134
 26  \w      2.00  81.00   0.50    2.00    --   90.00  18.00  90.00  158
 27  \w     13.00  39.00   0.50    2.00    --   90.00  18.00 150.00   52
 28  \w      3.00  46.00   0.50    2.00    --   90.00  46.00  30.00   86
 29  \w     70.00  95.00   0.50    2.00    --   90.00  46.00  30.00   50
 30  \w    140.00 177.00   0.50    2.00    --   90.00  46.00  30.00   74
 31  \w     19.00  44.00   0.50    2.00    --   90.00  46.00   0.00   50
 32  \w     97.00 160.00   0.50    2.00    --   90.00  46.00  90.00  126
 33  \w     94.00 161.00   0.50    2.00    --   90.00  46.00-120.00  134
 34  \w    124.00 169.00   0.50    2.00    --   90.00  28.00 -60.00   90
 35  \w      4.00  39.00   0.50    2.00    --   90.00  37.00   0.00   70
 36  \w    145.00 177.00   0.50    2.00    --   90.00  37.00   0.00   64
 37  \w      8.00  34.00   0.50    2.00    --   90.00  18.00-150.00   52
 38  \w     83.00 108.00   0.50    2.00    --   90.00  18.00-150.00   50
 39  \w      2.00  69.00   0.50    2.00    --   90.00  18.00 -30.00  134
 40  \w    126.00 166.00   0.50    2.00    --   90.00  18.00 -30.00   80
 41  \w      1.00  63.00   0.50    2.00    --   90.00  37.00  90.00  124
 42  \w    103.00 129.00   0.50    2.00    --   90.00  37.00  90.00   52
 43  \w    140.00 179.00   0.50    2.00    --   90.00  37.00  90.00   78
 44  \w     73.00 155.00   0.50    2.00    --   90.00   0.00-180.00  164
 45  \w     23.00  48.00   0.50    2.00    --   90.00   9.00-180.00   50
 46  \w     81.00 106.00   0.50    2.00    --   90.00   9.00-180.00   50
 47  \w    151.00 176.00   0.50    2.00    --   90.00   9.00-180.00   50
 48  \w    147.00 173.00   0.50    2.00    --   90.00  28.00-150.00   52
 49  \w     71.00  96.00   0.50    2.00    --   90.00  28.00  90.00   50
 50  \w    118.00 143.00   0.50    2.00    --   90.00  28.00  90.00   50
 51  \w     97.00 122.00   0.50    2.00    --   90.00  18.00 -90.00   50
 52  \w     98.00 173.00   0.50    2.00    --   90.00  28.00 -30.00  150
 53  \w     84.00 109.00   0.50    2.00    --   90.00  37.00 -90.00   50
 54  \w     15.00  91.00   0.50    2.00    --   90.00  28.00 -60.00  152
;
_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      -0.0349078000
_diffrn_orient_matrix_UB_12      -0.0268938000
_diffrn_orient_matrix_UB_13      0.0049312000
_diffrn_orient_matrix_UB_21      0.0229807000
_diffrn_orient_matrix_UB_22      -0.0474728000
_diffrn_orient_matrix_UB_23      0.0327151000
_diffrn_orient_matrix_UB_31      0.0046447000
_diffrn_orient_matrix_UB_32      0.0329244000
_diffrn_orient_matrix_UB_33      0.0511129000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            204590
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.618
_diffrn_reflns_theta_max         67.618
_diffrn_reflns_theta_min         3.558
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80157
_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            'clear dark yellow'
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       needle
_exptl_crystal_F_000             8352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         20896
_refine_ls_number_restraints     827
_refine_ls_restrained_S_all      2.312
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1161
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3203
_refine_ls_wR_factor_ref         0.3350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14243
_reflns_number_total             20896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03460k2.cif
_cod_data_source_block           lbb1
_cod_database_code               1573023
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     CH
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C117-C115 = C116-C115 = C118-C115 = C118-C119 = C122-C119 = C120-C119 = C121-
 C119
 1.54 with sigma of 0.01
 C32-C31 = C31-C8A = C33-C31 = C31-C9A = C10A-C31 = C35-C10A = C35-C34 = C36-
 C35 = C38-C35 = C37-C35
 1.54 with sigma of 0.01
 C1A-C115 = C2A-C115 = C3A-C115 = C4A-C5A = C6A-C4A = C3A-C4A = C7A-C4A
 1.54 with sigma of 0.01
 C46-C45 = C45-C12A = C45-C47 = C11A-C45 = C45-C48 = C13A-C45 = C14A-C13A =
 C49-C48 = C49-C50 = C49-C52 = C49-C51 = C16A-C14A = C15A-C14A = C17A-C14A
 1.54 with sigma of 0.01
 C77-C18A = C77-C19A = C77-C20A
 1.54 with sigma of 0.01
 C5A-C7A
 2.5 with sigma of 0.02
 C5A-C6A
 2.5 with sigma of 0.02
 C122-C120
 2.5 with sigma of 0.02
 C7A-C6A
 2.5 with sigma of 0.02
 C120-C121
 2.5 with sigma of 0.02
 C121-C122
 2.5 with sigma of 0.02
 C51-C50
 2.5 with sigma of 0.02
 C51-C52
 2.5 with sigma of 0.02
 C50-C52
 2.5 with sigma of 0.02
 C20A-C18A
 2.5 with sigma of 0.02
 C20A-C19A
 2.5 with sigma of 0.02
 C19A-C18A
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C73, C76, C77, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C119, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim
C122 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C31 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C32 \\sim C33 \\sim C34 \\sim
C8A \\sim C9A \\sim C10A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C18A \\sim C19A \\sim C20A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C115) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C13A) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C78) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 1-FVAR(1)
 Sof(C116)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C117)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C118)=Sof(H11G)=Sof(H11H)=Sof(C119)=Sof(C120)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C121)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C122)=
 Sof(H12G)=Sof(H12H)=Sof(H12I)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10R)=Sof(H10S)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(2)
 Sof(C11A)=Sof(H11I)=Sof(H11J)=Sof(H11K)=Sof(C12A)=Sof(H12J)=Sof(H12K)=
 Sof(H12L)=Sof(C13A)=Sof(H13R)=Sof(H13S)=Sof(C14A)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(3)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 FVAR(3)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(4)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(4)
6.a Riding coordinates:
 C120(H12A,H12B,H12C), C5A(H5AA,H5AB,H5AC), C7A(H7AA,H7AB,H7AC)
6.b Ternary CH refined with riding coordinates:
 C137(H137)
6.c Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C76(H76A,H76B), C90(H90A,H90B), C104(H10G,H10H), C132(H13G,
 H13H), C34(H34A,H34B), C48(H48A,H48B), C118(H11G,H11H), C3A(H3AA,H3AB),
 C10A(H10R,H10S), C13A(H13R,H13S)
6.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C26(H26), C27(H27), C29(H29), C30(H30), C40(H40), C41(H41),
 C43(H43), C44(H44), C54(H54), C55(H55), C57(H57), C58(H58), C68(H68), C69(H69),
  C71(H71), C72(H72), C82(H82), C83(H83), C85(H85), C86(H86), C96(H96),
 C97(H97), C99(H99), C100(H100), C110(H110), C111(H111), C113(H113), C114(H114),
  C124(H124), C125(H125), C127(H127), C128(H128)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C106(H10I,H10J,H10K),
 C107(H10L,H10M,H10N), C108(H10O,H10P,H10Q), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C134(H13I,H13J,H13K), C135(H13L,H13M,H13N), C136(H13O,H13P,H13Q),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C116(H11A,H11B,H11C),
 C117(H11D,H11E,H11F), C121(H12D,H12E,H12F), C122(H12G,H12H,H12I), C1A(H1AA,
 H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C11A(H11I,H11J,H11K), C12A(H12J,H12K,H12L), C15A(H15A,
 H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C),
 C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C)
;
_shelx_res_checksum              15490
_shelx_hkl_checksum              68928
_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 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.416