Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible conformations resembling cycloalkanes
Qiu, Shuhai; Zhang, Li; Qu, Da-Hui; Wang, Zhaohui; Chemical Science 16 (2025) 20464–20472; doi:10.1039/D5SC06636K

data_1575897
_publ_section_title
;
 Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible
 conformations resembling cycloalkanes
;
_journal_issue                   43
_journal_name_full               'Chemical Science'
_journal_page_first              20464
_journal_page_last               20472
_journal_paper_doi               10.1039/D5SC06636K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C240 H224 N8, 4(C60), 0.25[], 4[], 0.5[], 2[], 0.5[]'
_chemical_formula_sum            'C480 H224 N8'
_chemical_formula_weight         6102.66
_chemical_name_systematic        DPP-Q-C60
_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             2025-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.412(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   47.414(5)
_cell_length_b                   19.421(2)
_cell_length_c                   46.795(6)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      52.59
_cell_measurement_theta_min      2.47
_cell_volume                     41734(8)
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            92678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        47.238
_diffrn_reflns_theta_max         47.238
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.0624
_exptl_absorpt_correction_T_min  0.0054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.0865.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_description       block
_exptl_crystal_F_000             12640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2261
_refine_ls_number_reflns         18887
_refine_ls_number_restraints     1782
_refine_ls_restrained_S_all      6.829
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.1694
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0067P)^2^+498.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3365
_refine_ls_wR_factor_ref         0.3548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12809
_reflns_number_total             18887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06636k2.cif
_cod_data_source_block           ts_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575895--1575899.cif.
;
_cod_original_cell_volume        41733(8)
_cod_database_code               1575897
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Restrained distances
 C40B-C50B = C50B-C36B = C36B-C44B = C44B-C43B = C43B-C42B = C42B-C40B
 1.4 with sigma of 0.02
 C4C-C5C = C4C-C6C = C5C-C6C = C1C-C2C = C1C-C3C = C2C-C3C
 2.56 with sigma of 0.02
 C117-C118 = C117-C119 = C117-C120 = C117-C4C = C117-C5C = C117-C6C
 1.53 with sigma of 0.02
 C44B-C36B = C36B-C58B = C58B-C29B = C29B-C51B = C51B-C20B = C20B-C44B
 1.4 with sigma of 0.02
 C42B-C43B = C43B-C17B = C17B-C53B = C53B-C55B = C55B-C41B = C41B-C42B
 1.4 with sigma of 0.02
 C50B-C40B = C40B-C47B = C47B-C48B = C48B-C23B = C23B-C18B = C18B-C50B
 1.4 with sigma of 0.02
 C20B-C51B = C51B-C24B = C24B-C34B = C34B-C59B = C59B-C39B = C39B-C20B
 1.4 with sigma of 0.02
 C39B-C59B = C59B-C16B = C16B-C62B = C62B-C53B = C53B-C17B = C17B-C39B
 1.4 with sigma of 0.02
 C34B-C24B = C24B-C3B = C3B-C57B = C57B-C61B = C61B-C5B = C5B-C34B
 1.4 with sigma of 0.02
 C57B-C3B = C3B-C14B = C14B-C32B = C32B-C2B = C2B-C38B = C38B-C57B
 1.4 with sigma of 0.02
 C29B-C58B = C58B-C60B = C60B-C56B = C56B-C32B = C32B-C14B = C14B-C29B
 1.4 with sigma of 0.02
 C5B-C61B = C61B-C25B = C25B-C9B = C9B-C11B = C11B-C1B = C1B-C5B
 1.4 with sigma of 0.02
 C16B-C1B = C1B-C11B = C11B-C4B = C4B-C52B = C52B-C62B = C62B-C16B
 1.4 with sigma of 0.02
 C56B-C60B = C60B-C18B = C18B-C23B = C23B-C28B = C28B-C64B = C64B-C56B
 1.4 with sigma of 0.02
 C64B-C28B = C28B-C6B = C6B-C13B = C13B-C27B = C27B-C37B = C37B-C64B
 1.4 with sigma of 0.02
 C48B-C47B = C47B-C45B = C45B-C46B = C46B-C15B = C15B-C8B = C8B-C48B
 1.4 with sigma of 0.02
 C45B-C41B = C41B-C55B = C55B-C21B = C21B-C19B = C19B-C46B = C46B-C45B
 1.4 with sigma of 0.02
 C6B-C8B = C8B-C15B = C15B-C7B = C7B-C12B = C12B-C13B = C13B-C6B
 1.4 with sigma of 0.02
 C38B-C2B = C2B-C37B = C37B-C27B = C27B-C65B = C65B-C10B = C10B-C38B
 1.4 with sigma of 0.02
 C19B-C21B = C21B-C52B = C52B-C4B = C4B-C66B = C66B-C67B = C67B-C19B
 1.4 with sigma of 0.02
 C67B-C66B = C66B-C69B = C69B-C68B = C68B-C12B = C12B-C7B = C7B-C67B
 1.4 with sigma of 0.02
 C40B-C36B = C50B-C44B = C36B-C43B = C44B-C42B = C43B-C40B = C42B-C50B
 2.45 with sigma of 0.02
 C44B-C58B = C36B-C29B = C58B-C51B = C29B-C20B = C51B-C44B = C20B-C36B
 2.45 with sigma of 0.02
 C42B-C17B = C43B-C53B = C17B-C55B = C53B-C41B = C55B-C42B = C41B-C43B
 2.45 with sigma of 0.02
 C50B-C47B = C40B-C48B = C47B-C23B = C48B-C18B = C23B-C50B = C18B-C40B
 2.45 with sigma of 0.02
 C20B-C24B = C51B-C34B = C24B-C59B = C34B-C39B = C59B-C20B = C39B-C51B
 2.45 with sigma of 0.02
 C39B-C16B = C59B-C62B = C16B-C53B = C62B-C17B = C53B-C39B = C17B-C59B
 2.45 with sigma of 0.02
 C34B-C3B = C24B-C57B = C3B-C61B = C57B-C5B = C61B-C34B = C5B-C24B
 2.45 with sigma of 0.02
 C57B-C14B = C3B-C32B = C14B-C2B = C32B-C38B = C2B-C57B = C38B-C3B
 2.45 with sigma of 0.02
 C29B-C60B = C58B-C56B = C60B-C32B = C56B-C14B = C32B-C29B = C14B-C58B
 2.45 with sigma of 0.02
 C5B-C25B = C61B-C9B = C25B-C11B = C9B-C1B = C11B-C5B = C1B-C61B
 2.45 with sigma of 0.02
 C16B-C11B = C1B-C4B = C11B-C52B = C4B-C62B = C52B-C16B = C62B-C1B
 2.45 with sigma of 0.02
 C56B-C18B = C60B-C23B = C18B-C28B = C23B-C64B = C28B-C56B = C64B-C60B
 2.45 with sigma of 0.02
 C64B-C6B = C28B-C13B = C6B-C27B = C13B-C37B = C27B-C64B = C37B-C28B
 2.45 with sigma of 0.02
 C48B-C45B = C47B-C46B = C45B-C15B = C46B-C8B = C15B-C48B = C8B-C47B
 2.45 with sigma of 0.02
 C45B-C55B = C41B-C21B = C55B-C19B = C21B-C46B = C19B-C45B = C46B-C41B
 2.45 with sigma of 0.02
 C6B-C15B = C8B-C7B = C15B-C12B = C7B-C13B = C12B-C6B = C13B-C8B
 2.45 with sigma of 0.02
 C38B-C37B = C2B-C27B = C37B-C65B = C27B-C10B = C65B-C38B = C10B-C2B
 2.45 with sigma of 0.02
 C19B-C52B = C21B-C4B = C52B-C66B = C4B-C67B = C66B-C19B = C67B-C21B
 2.45 with sigma of 0.02
 C67B-C69B = C66B-C68B = C69B-C12B = C68B-C7B = C12B-C67B = C7B-C66B
 2.45 with sigma of 0.02
 C20A-C42A = C42A-C21A = C21A-C44A = C44A-C2A = C2A-C13A
 1.4 with sigma of 0.02
 C48A-C22A = C22A-C19A = C19A-C7A = C7A-C58A = C58A-C60A
 1.4 with sigma of 0.02
 C8A-C26A = C26A-C12A = C12A-C34A = C34A-C53A = C53A-C5A
 1.4 with sigma of 0.02
 C59A-C53A = C53A-C34A = C34A-C14A = C14A-C38A = C38A-C49A = C49A-C59A
 1.4 with sigma of 0.02
 C7A-C58A = C58A-C59A = C59A-C49A = C49A-C10A = C10A-C27A = C27A-C7A
 1.4 with sigma of 0.02
 C21A-C42A = C42A-C47A = C47A-C57A = C57A-C56A = C56A-C39A = C39A-C21A
 1.4 with sigma of 0.02
 C2A-C44A = C44A-C11A = C11A-C32A = C32A-C36A = C36A-C62A = C62A-C2A
 1.4 with sigma of 0.02
 C22A-C19A = C19A-C18A = C18A-C24A = C24A-C57A = C57A-C47A = C47A-C22A
 1.4 with sigma of 0.02
 C32A-C11A = C11A-C1A = C1A-C23A = C23A-C9A = C9A-C43A = C43A-C32A
 1.4 with sigma of 0.02
 C62A-C36A = C36A-C45A = C45A-C28A = C28A-C12A = C12A-C26A = C26A-C62A
 1.4 with sigma of 0.02
 C28A-C45A = C45A-C40A = C40A-C61A = C61A-C31A = C31A-C16A = C16A-C28A
 1.4 with sigma of 0.02
 C38A-C14A = C14A-C16A = C16A-C31A = C31A-C6A = C6A-C33A = C33A-C38A
 1.4 with sigma of 0.02
 C39A-C56A = C56A-C54A = C54A-C30A = C30A-C23A = C23A-C1A = C1A-C39A
 1.4 with sigma of 0.02
 C30A-C54A = C54A-C29A = C29A-C50A = C50A-C63A = C63A-C25A = C25A-C30A
 1.4 with sigma of 0.02
 C66A-C52A = C52A-C64A = C64A-C67A = C67A-C25A = C25A-C63A = C63A-C66A
 1.4 with sigma of 0.02
 C27A-C10A = C10A-C41A = C41A-C4A = C4A-C65A = C65A-C15A = C15A-C27A
 1.4 with sigma of 0.02
 C41A-C33A = C33A-C6A = C6A-C52A = C52A-C66A = C66A-C4A = C4A-C41A
 1.4 with sigma of 0.02
 C61A-C40A = C40A-C43A = C43A-C9A = C9A-C67A = C67A-C64A = C64A-C61A
 1.4 with sigma of 0.02
 C20A-C21A = C42A-C44A = C21A-C2A = C44A-C13A = C2A-C20A = C13A-C42A
 2.45 with sigma of 0.02
 C60A-C7A = C58A-C19A = C7A-C22A = C19A-C48A = C22A-C60A = C48A-C58A
 2.45 with sigma of 0.02
 C8A-C12A = C26A-C34A = C12A-C53A = C34A-C5A = C53A-C8A = C5A-C26A
 2.45 with sigma of 0.02
 C59A-C34A = C53A-C14A = C34A-C38A = C14A-C49A = C38A-C59A = C49A-C53A
 2.45 with sigma of 0.02
 C7A-C59A = C58A-C49A = C59A-C10A = C49A-C27A = C10A-C7A = C27A-C58A
 2.45 with sigma of 0.02
 C21A-C47A = C42A-C57A = C47A-C56A = C57A-C39A = C56A-C21A = C39A-C42A
 2.45 with sigma of 0.02
 C2A-C11A = C44A-C32A = C11A-C36A = C32A-C62A = C36A-C2A = C62A-C44A
 2.45 with sigma of 0.02
 C22A-C18A = C19A-C24A = C18A-C57A = C24A-C47A = C57A-C22A = C47A-C19A
 2.45 with sigma of 0.02
 C32A-C1A = C11A-C23A = C1A-C9A = C23A-C43A = C9A-C32A = C43A-C11A
 2.45 with sigma of 0.02
 C62A-C45A = C36A-C28A = C45A-C12A = C28A-C26A = C12A-C62A = C26A-C36A
 2.45 with sigma of 0.02
 C28A-C40A = C45A-C61A = C40A-C31A = C61A-C16A = C31A-C28A = C16A-C45A
 2.45 with sigma of 0.02
 C38A-C16A = C14A-C31A = C16A-C6A = C31A-C33A = C6A-C38A = C33A-C14A
 2.45 with sigma of 0.02
 C39A-C54A = C56A-C30A = C54A-C23A = C30A-C1A = C23A-C39A = C1A-C56A
 2.45 with sigma of 0.02
 C30A-C29A = C54A-C50A = C29A-C63A = C50A-C25A = C63A-C30A = C25A-C54A
 2.45 with sigma of 0.02
 C66A-C64A = C52A-C67A = C64A-C25A = C67A-C63A = C25A-C66A = C63A-C52A
 2.45 with sigma of 0.02
 C27A-C41A = C10A-C4A = C41A-C65A = C4A-C15A = C65A-C27A = C15A-C10A
 2.45 with sigma of 0.02
 C41A-C6A = C33A-C52A = C6A-C66A = C52A-C4A = C66A-C41A = C4A-C33A
 2.45 with sigma of 0.02
 C61A-C43A = C40A-C9A = C43A-C67A = C9A-C64A = C67A-C61A = C64-C40A
 2.45 with sigma of 0.02
 C118-C119 = C118-C120 = C119-C120
 2.56 with sigma of 0.02
2. Restrained planarity
 C2A, C13A, C20A, C21A, C42A, C44A
 with sigma of 0.01
 C7A, C19A, C22A, C48A, C58A, C60A
 with sigma of 0.01
 C5A, C8A, C12A, C26A, C34A, C53A
 with sigma of 0.01
 C14A, C34A, C38A, C49A, C53A, C59A
 with sigma of 0.01
 C7A, C10A, C27A, C49A, C58A, C59A
 with sigma of 0.01
 C21A, C39A, C42A, C47A, C56A, C57A
 with sigma of 0.01
 C2A, C11A, C32A, C36A, C44A, C62A
 with sigma of 0.01
 C18A, C19A, C22A, C24A, C47A, C57A
 with sigma of 0.01
 C1A, C9A, C11A, C23A, C32A, C43A
 with sigma of 0.01
 C12A, C26A, C28A, C36A, C45A, C62A
 with sigma of 0.01
 C16A, C28A, C31A, C40A, C45A, C61A
 with sigma of 0.01
 C6A, C14A, C16A, C31A, C33A, C38A
 with sigma of 0.01
 C1A, C23A, C30A, C39A, C54A, C56A
 with sigma of 0.01
 C25A, C29A, C30A, C50A, C54A, C63A
 with sigma of 0.01
 C25A, C52A, C63A, C64A, C66A, C67A
 with sigma of 0.01
 C4A, C10A, C15A, C27A, C41A, C65A
 with sigma of 0.01
 C4A, C6A, C33A, C41A, C52A, C66A
 with sigma of 0.01
 C9A, C40A, C43A, C61A, C64A, C67A
 with sigma of 0.01
 C1B, C4B, C11B, C16B, C52B, C62B
 with sigma of 0.01
 C6B, C7B, C8B, C12B, C13B, C15B
 with sigma of 0.01
 C7B, C12B, C66B, C67B, C68B, C69B
 with sigma of 0.01
 C8B, C15B, C45B, C46B, C47B, C48B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim
C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim
C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim
C32A \\sim C33A \\sim C34A \\sim C36A \\sim C38A \\sim C39A \\sim C40A \\sim
C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C47A \\sim C48A \\sim
C49A \\sim C50A \\sim C52A \\sim C53A \\sim C54A \\sim C56A \\sim C57A \\sim
C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim
C65A \\sim C66A \\sim C67A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim
C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim
C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B \\sim C21B \\sim C23B \\sim
C24B \\sim C25B \\sim C27B \\sim C28B \\sim C29B \\sim C32B \\sim C34B \\sim
C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B \\sim
C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B \\sim C50B \\sim
C51B \\sim C52B \\sim C53B \\sim C55B \\sim C56B \\sim C57B \\sim C58B \\sim
C59B \\sim C60B \\sim C61B \\sim C62B \\sim C64B \\sim C65B \\sim C66B \\sim
C67B \\sim C68B \\sim C69B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C106 \\sim C107 \\sim C108 \\sim C105: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C119 \\sim C5C \\sim C120 \\sim C4C \\sim C118 \\sim C6C \\sim C117: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1C \\sim C96 \\sim C2C \\sim C95 \\sim C3C \\sim C94 \\sim C93: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C92 \\sim C89 \\sim C90 \\sim C91: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(H2CC)=
 Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=1-FVAR(1)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(1)
 Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(H4CC)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=
 Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(H6CC)=1-FVAR(2)
 Sof(C118)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C119)=Sof(H11V)=Sof(H11W)=
 Sof(H11X)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
5.a Riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C50(H50),
 C52(H52), C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C70(H70), C72(H72),
  C75(H75), C76(H76), C83(H83), C84(H84), C86(H86), C87(H87), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I),
 C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,
 H10T,H10U), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I),
 C114(H11J,H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C2C(H2CA,
 H2CB,H2CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C6C(H6CA,H6CB,H6CC)
5.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C60(H60), C64(H64)
5.c Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C118(H11S,H11T,
 H11U), C119(H11V,H11W,H11X), C120(H12A,H12B,H12C), C1C(H1CA,H1CB,H1CC),
 C3C(H3CA,H3CB,H3CC)
;
_shelx_res_checksum              51357
_shelx_fab_checksum              96682
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU