π-Expanded triple [5]helicenes bearing dibenzocoronene monoimide subunits.
Chen, Yan; Zhou, Ruihu; Liu, Xinyue; Yang, Cao; Wang, Tingting; Shi, Fenghui; Zhang, Lei; Chemical communications (Cambridge, England) 58 (2022) 4671–4674; doi:10.1039/d2cc00957a

data_7129868
_publ_section_title
;
 \p-Expanded triple [5]helicenes bearing dibenzocoronene monoimide
 subunits.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4671
_journal_page_last               4674
_journal_paper_doi               10.1039/d2cc00957a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C189 H201 N3 O6, C7 H8'
_chemical_formula_sum            'C196 H209 N3 O6'
_chemical_formula_weight         2702.65
_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             2019-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-15 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                81.0210(10)
_cell_angle_beta                 83.8780(10)
_cell_angle_gamma                87.7700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.23090(10)
_cell_length_b                   30.6709(2)
_cell_length_c                   32.1621(3)
_cell_measurement_reflns_used    38060
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      74.0230
_cell_measurement_theta_min      2.7900
_cell_volume                     9909.10(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.930
_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    -58.00   9.00   0.50    1.00    --  -46.95  38.00  90.00  134
  2  \w    -58.00  24.00   0.50    1.00    --  -46.95  38.00 150.00  164
  3  \w    -59.00   5.00   0.50    1.00    --  -46.95  19.00  60.00  128
  4  \w    -79.00   2.00   0.50    1.00    --  -46.95 103.00 121.00  162
  5  \w    -83.00 -56.00   0.50   12.00    --  -99.00  61.00   0.00   54
  6  \w   -106.00 -26.00   0.50   12.00    --  -99.00 103.00 121.00  160
  7  \w   -117.00 -27.00   0.50   12.00    --  -99.00 125.00 -90.00  180
  8  \w   -166.00-114.00   0.50   12.00    --  -99.00 -30.00  30.00  104
  9  \w   -129.00 -94.00   0.50   12.00    --  -99.00-103.00  19.00   70
 10  \w   -110.00 -75.00   0.50    1.00    --  -46.95-125.00 120.00   70
 11  \w   -117.00 -72.00   0.50    1.00    --  -46.95-125.00 150.00   90
 12  \w      4.00  80.00   0.50    1.00    --   46.95-103.00  19.00  152
 13  \w     63.00  89.00   0.50   12.00    --  103.25-103.00  19.00   52
 14  \w     87.00 124.00   0.50   12.00    --  103.25 -77.00  30.00   74
 15  \w     32.00 125.00   0.50   12.00    --  103.25 -77.00  60.00  186
 16  \w     31.00  90.00   0.50   12.00    --  103.25 -77.00   0.00  118
 17  \w     31.00 109.00   0.50   12.00    --  103.25 -94.00 -60.00  156
 18  \w     32.00 122.00   0.50   12.00    --  103.25 -77.00-180.00  180
 19  \w     31.00 119.00   0.50   12.00    --  103.25 -61.00-180.00  176
 20  \w    104.00 168.00   0.50   12.00    --  103.25  61.00-150.00  128
 21  \w    134.00 160.00   0.50   12.00    --  103.25  77.00 -90.00   52
 22  \w     97.00 128.00   0.50   12.00    --  103.25 125.00-120.00   62
 23  \w     88.00 126.00   0.50   12.00    --  103.25  77.00 -90.00   76
 24  \w     93.00 146.00   0.50   12.00    --  103.25 103.00 121.00  106
 25  \w     31.00  83.00   0.50   12.00    --  103.25 -77.00  30.00  104
 26  \w   -112.00 -74.00   0.50    1.00    --  -46.95-125.00-120.00   76
 27  \w   -167.00 -85.50   0.50   12.00    --  -99.00 -94.00  30.00  163
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355854000
_diffrn_orient_matrix_UB_12      0.0443712000
_diffrn_orient_matrix_UB_13      0.0156320000
_diffrn_orient_matrix_UB_21      0.0392800000
_diffrn_orient_matrix_UB_22      -0.0195904000
_diffrn_orient_matrix_UB_23      0.0441262000
_diffrn_orient_matrix_UB_31      0.1419065000
_diffrn_orient_matrix_UB_32      0.0153186000
_diffrn_orient_matrix_UB_33      -0.0135972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            111270
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.741
_diffrn_reflns_theta_min         2.169
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_description       plate
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2222
_refine_ls_number_reflns         38357
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      1.923
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0908
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28103
_reflns_number_total             38357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00957a2.cif
_cod_data_source_block           tx664_sq
_cod_depositor_comments          'Adding full bibliography for 7129868.cif.'
_cod_original_cell_volume        9909.11(15)
_cod_database_code               7129868
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_chemical_oxdiff_usercomment     CHNO
_reflns_odcompleteness_completeness 98.25
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C64 = C65A-C64 = C65-C64 = C66A-C64 = C67A-C64 = C66-C64
 1.54 with sigma of 0.01
 C44A-C41 = C42-C41 = C43-C41 = C42A-C41 = C43A-C41 = C44-C41
 1.54 with sigma of 0.01
 C125-C1F = C126-C125 = C125-C1E = C125-C1D = C128-C125
 1.54 with sigma of 0.01
 C55-C49 = C56-C55 = C56-C57 = C58-C57 = C59-C58 = C50-C49 = C51-C50 = C52-C51
 = C53-C52 = C54-C53
 1.54 with sigma of 0.01
 C50A-C49A = C51A-C50A = C52A-C51A = C53A-C52A = C54A-C53A = C55A-C49A = C56A-
 C57A = C58A-C57A = C59A-C58A = C56A-C55A
 1.54 with sigma of 0.01
 C117-C116 = C118-C117 = C119-C118 = C120-C119 = C116-C110
 1.54 with sigma of 0.01
 C116-C1G = C1G-C1H = C1H-C1I = C1J-C1I
 1.54 with sigma of 0.01
 C65A-C66A
 2.5 with sigma of 0.02
 C67A-C66A
 2.5 with sigma of 0.02
 C65A-C67A
 2.5 with sigma of 0.02
 C49A-C56A
 2.5 with sigma of 0.02
 C55A-C57A
 2.5 with sigma of 0.02
 C56A-C58A
 2.5 with sigma of 0.02
 C50A-C52A
 2.5 with sigma of 0.02
 C51A-C53A
 2.5 with sigma of 0.02
 C57-C55
 2.5 with sigma of 0.02
 C58-C56
 2.5 with sigma of 0.02
 C116-C1H
 2.5 with sigma of 0.02
 C1G-C1I
 2.5 with sigma of 0.02
 C117-C119
 2.5 with sigma of 0.02
 C57A-C59A
 2.5 with sigma of 0.02
 C52A-C54A
 2.5 with sigma of 0.02
 C57-C59
 2.5 with sigma of 0.02
 C1H-C1J
 2.5 with sigma of 0.02
 C118-C120
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C64 \\sim C65 \\sim C65A \\sim C66 \\sim C66A \\sim C67 \\sim C67A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C41 \\sim C42 \\sim C42A \\sim C43 \\sim C43A \\sim C44 \\sim C44A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C1D \\sim C1E \\sim C1F \\sim C125 \\sim C126 \\sim C127 \\sim C128: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim
C57 \\sim C58 \\sim C59: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim
C56A \\sim C57A \\sim C58A \\sim C59A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C116 \\sim C117 \\sim C118 \\sim C119
\\sim C120: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C66A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C127) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq,
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C50A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(H22A)=Sof(C23A)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C60)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(1)
 Sof(H22)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C60A)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C23)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(2)
 Sof(C164)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C165)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C166)=Sof(H16G)=Sof(H16H)=Sof(H16I)=FVAR(2)
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(3)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(3)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(4)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(5)
 Sof(C126)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(C127)=Sof(H12P)=Sof(H12Q)=
 Sof(H12R)=Sof(C128)=Sof(H12S)=Sof(H12T)=Sof(H12U)=FVAR(5)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=
 Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55C)=Sof(H55D)=
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=
 Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(6)
 Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=FVAR(6)
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=
 Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(H11N)=Sof(H11O)=1-FVAR(7)
 Sof(H11L)=Sof(H11M)=Sof(C117)=Sof(H11P)=Sof(H11Q)=Sof(C118)=Sof(H11R)=
 Sof(H11S)=Sof(C119)=Sof(H11T)=Sof(H11U)=Sof(C120)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(7)
5.a Riding coordinates:
 C1J(H1JA,H1JB,H1JC), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C59(H59A,H59B,
 H59C), C59A(H59D,H59E,H59F), C115(H11I,H11J,H11K), C120(H12A,H12B,H12C)
5.b Ternary CH refined with riding coordinates:
 C49(H49), C49A(H49A), C110(H110), C171(H171)
5.c Secondary CH2 refined with riding coordinates:
 C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C50(H50A,H50B), C50A(H50C,
 H50D), C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,H52B), C52A(H52C,H52D),
 C53(H53A,H53B), C53A(H53C,H53D), C55(H55A,H55B), C55A(H55C,H55D), C56(H56A,
 H56B), C56A(H56C,H56D), C57(H57A,H57B), C57A(H57C,H57D), C58(H58A,H58B),
 C58A(H58C,H58D), C111(H11A,H11B), C112(H11C,H11D), C113(H11E,H11F), C114(H11G,
 H11H), C116(H11N,H11O), C116(H11L,H11M), C117(H11P,H11Q), C118(H11R,H11S),
 C119(H11T,H11U), C172(H17D,H17E), C173(H17F,H17G), C174(H17H,H17I), C175(H17J,
 H17K), C177(H17O,H17P), C178(H17Q,H17R), C179(H17S,H17T), C180(H18A,H18B)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C13(H13), C17(H17), C22(H22), C22(H22A), C26(H26),
 C26A(H26A), C28(H28), C31(H31), C69(H69), C72(H72), C74(H74), C78(H78),
 C83(H83), C87(H87), C89(H89), C92(H92), C130(H130), C133(H133), C135(H135),
 C139(H139), C144(H144), C148(H148), C150(H150), C153(H153), C198(H198),
 C199(H199), C200(H200), C201(H201), C202(H202)
5.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C42(H42A,H42B,H42C),
 C42A(H42D,H42E,H42F), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C44(H44A,H44B,
 H44C), C44A(H44D,H44E,H44F), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C61(H61A,H61B,H61C), C61A(H61D,H61E,H61F), C62(H62A,H62B,
 H62C), C62A(H62D,H62E,H62F), C63(H63A,H63B,H63C), C63A(H63D,H63E,H63F),
 C65(H65A,H65B,H65C), C65A(H65D,H65E,H65F), C66(H66A,H66B,H66C), C66A(H66D,H66E,
 H66F), C67(H67A,H67B,H67C), C67A(H67D,H67E,H67F), C103(H10A,H10B,H10C),
 C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C107(H10J,H10K,H10L), C108(H10M,
 H10N,H10O), C109(H10P,H10Q,H10R), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C124(H12J,H12K,H12L), C126(H12M,H12N,H12O), C127(H12P,H12Q,H12R), C128(H12S,
 H12T,H12U), C164(H16A,H16B,H16C), C165(H16D,H16E,H16F), C166(H16G,H16H,H16I),
 C168(H16J,H16K,H16L), C169(H16M,H16N,H16O), C170(H17A,H17B,H17C), C176(H17L,
 H17M,H17N), C181(H18C,H18D,H18E), C183(H18F,H18G,H18H), C184(H18I,H18J,H18K),
 C185(H18L,H18M,H18N), C187(H18O,H18P,H18Q), C188(H18R,H18S,H18T), C189(H18U,
 H18V,H18W), C203(H20A,H20B,H20C)
;
_shelx_res_checksum              75683
_shelx_hkl_checksum              22532
_shelx_fab_checksum              11984
_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 2.479
_oxdiff_exptl_absorpt_empirical_full_min 0.494