A π-extended molecular belt with selective binding capability for fullerene C<sub>70</sub>.
Du, Zhenglin; Xie, Jialin; Liu, Yandie; Tang, Yisong; Chen, Qing; Li, Xia; Zhu, Kelong; Chemical communications (Cambridge, England) 60 (2024) 6387–6390; doi:10.1039/d4cc01966k

data_7133090
_publ_section_title
;
 A &#x3c0;-extended molecular belt with selective binding capability for
 fullerene C<sub>70</sub>.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6387
_journal_page_last               6390
_journal_paper_doi               10.1039/d4cc01966k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H52 O8 S8, 1(C70)'
_chemical_formula_sum            'C142 H52 O8 S8'
_chemical_formula_weight         2142.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2024-05-19 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1449(6)
_cell_length_b                   33.6954(12)
_cell_length_c                   21.4769(7)
_cell_measurement_reflns_used    7935
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      58.611
_cell_measurement_theta_min      3.336
_cell_volume                     12394.9(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu_Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91532
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2063
_refine_ls_number_reflns         21795
_refine_ls_number_restraints     13251
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.010
_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          0.2816
_refine_ls_wR_factor_ref         0.3397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9939
_reflns_number_total             21795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01966k2.cif
_cod_data_source_block           nap_c70_sq
_cod_depositor_comments
'Adding full bibliography for 7133089--7133090.cif.'
_cod_database_code               7133090
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.802
_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
 C62A-C63A \\sim C68A-C67A \\sim C28A-C48A \\sim C7A-C22A \\sim C43A-C42A \\sim
C57A-C38A \\sim C17A-
 C18A \\sim C32A-C52A \\sim C10A-C9A \\sim C15A-C14A \\sim C54A-C53A \\sim
C34A-C33A \\sim C36A-C37A ~
 C44A-C45A \\sim C55A-C56A \\sim C25A-C8A \\sim C16A-C35A \\sim C27A-C26A \\sim
C46A-C47A \\sim C24A-
 C23A
 with sigma of 0.04
 C134-C133 \\sim C1B-C1C
 with sigma of 0.02
 C132-C134 \\sim C132-C1B
 with sigma of 0.04
 C1B-C1C \\sim C134-C133
 with sigma of 0.02
 C40A-C59A \\sim C70A-C65A \\sim C30A-C50A \\sim C12A-C2A \\sim C20A-C5A
 with sigma of 0
 C1C-C132 \\sim C133-C132
 with sigma of 0.02
 C21A-C20A \\sim C31A-C30A \\sim C30A-C29A \\sim C13A-C12A \\sim C11A-C12A
\\sim C69A-C70A \\sim C61A-
 C70A \\sim C58A-C59A \\sim C59A-C60A \\sim C20A-C19A \\sim C5A-C6A \\sim
C5A-C4A \\sim C50A-C51A ~
 C50A-C49A \\sim C64A-C65A \\sim C65A-C66A \\sim C41A-C40A \\sim C40A-C39A
\\sim C1A-C2A \\sim C2A-C3A
 with sigma of 0.04
 C132-C133 \\sim C132-C1C
 with sigma of 0.02
 C41-C21 \\sim C39-C19 \\sim C1-C6 \\sim C3-C4 \\sim C31-C13 \\sim C29-C11
\\sim C69-C58 \\sim C61-C60 ~
 C49-C64 \\sim C51-C66
 with sigma of 0.04
 C68-C69 \\sim C31-C32 \\sim C29-C28 \\sim C13-C14 \\sim C11-C10 \\sim C62-C61
\\sim C67-C66 \\sim C7-C6 ~
 C58-C57 \\sim C60-C43 \\sim C17-C4 \\sim C52-C51 \\sim C48-C49 \\sim C41-C42
\\sim C21-C22 \\sim C39-C38 ~
 C19-C18 \\sim C9-C1 \\sim C3-C15 \\sim C63-C64
 with sigma of 0.04
 C2A-C11A \\sim C2A-C13A \\sim C29A-C50A \\sim C30A-C51A \\sim C30A-C49A \\sim
C31A-C50A \\sim C64A-
 C70A \\sim C65A-C69A \\sim C65A-C61A \\sim C66A-C70A \\sim C60A-C40A \\sim
C58A-C40A \\sim C21A-C5A ~
 C19A-C5A \\sim C1A-C12A \\sim C3A-C12A \\sim C59A-C39A \\sim C59A-C41A \\sim
C20A-C6A \\sim C20A-C4A ~
 C1A-C5A \\sim C3A-C5A \\sim C30A-C13A \\sim C30A-C11A \\sim C64A-C50A \\sim
C66A-C50A \\sim C20A-C39A
 \\sim C20A-C41A \\sim C2A-C6A \\sim C2A-C4A \\sim C29A-C12A \\sim C31A-C12A
\\sim C65A-C49A \\sim C65A-
 C51A \\sim C60A-C70A \\sim C59A-C69A \\sim C59A-C61A \\sim C58A-C70A \\sim
C21A-C40A \\sim C19A-C40A
 with sigma of 0.04
 C10A-C12A \\sim C9A-C2A \\sim C2A-C15A \\sim C48A-C50A \\sim C28A-C30A \\sim
C30A-C32A \\sim C12A-
 C14A \\sim C62A-C70A \\sim C63A-C65A \\sim C65A-C67A \\sim C50A-C52A \\sim
C42A-C40A \\sim C43A-C59A ~
 C59A-C57A \\sim C70A-C68A \\sim C7A-C5A \\sim C22A-C20A \\sim C20A-C18A \\sim
C40A-C38A \\sim C5A-C17A
 with sigma of 0.04
 C10-C28 \\sim C9-C7 \\sim C17-C15 \\sim C67-C52 \\sim C32-C14 \\sim C48-C63
\\sim C62-C43 \\sim C42-C22 ~
 C18-C38 \\sim C57-C68 \\sim C10-C29 \\sim C9-C6 \\sim C1-C7 \\sim C3-C17 \\sim
C48-C64 \\sim C28-C11 \\sim C31-
 C14 \\sim C13-C32 \\sim C62-C60 \\sim C66-C52 \\sim C51-C67 \\sim C42-C21
\\sim C43-C61 \\sim C58-C68 ~
 C69-C57 \\sim C22-C41 \\sim C19-C38 \\sim C39-C18 \\sim C4-C15 \\sim C63-C49
 with sigma of 0.04
 C41A-C21A \\sim C39A-C19A \\sim C1A-C6A \\sim C3A-C4A \\sim C31A-C13A \\sim
C29A-C11A \\sim C69A-C58A
 \\sim C61A-C60A \\sim C49A-C64A \\sim C51A-C66A
 with sigma of 0.04
 C1-C3 \\sim C29-C31 \\sim C11-C13 \\sim C64-C66 \\sim C49-C51 \\sim C60-C58
\\sim C61-C69 \\sim C21-C19 ~
 C41-C39 \\sim C6-C4
 with sigma of 0.04
 C68A-C69A \\sim C31A-C32A \\sim C29A-C28A \\sim C13A-C14A \\sim C11A-C10A
\\sim C62A-C61A \\sim C67A-
 C66A \\sim C7A-C6A \\sim C58A-C57A \\sim C60A-C43A \\sim C17A-C4A \\sim
C52A-C51A \\sim C48A-C49A ~
 C41A-C42A \\sim C21A-C22A \\sim C39A-C38A \\sim C19A-C18A \\sim C9A-C1A \\sim
C3A-C15A \\sim C63A-C64A
 with sigma of 0.04
 C63-C61 \\sim C9-C11 \\sim C48-C29 \\sim C28-C49 \\sim C31-C52 \\sim C13-C15
\\sim C62-C64 \\sim C66-C68
 \\sim C51-C32 \\sim C42-C60 \\sim C58-C38 \\sim C69-C67 \\sim C22-C6 \\sim
C4-C18 \\sim C10-C1 \\sim C3-C14 ~
 C43-C41 \\sim C7-C21 \\sim C19-C17 \\sim C39-C57 \\sim C27-C9 \\sim C8-C22
\\sim C18-C16 \\sim C33-C15 ~
 C27-C48 \\sim C10-C8 \\sim C47-C28 \\sim C47-C62 \\sim C44-C63 \\sim C44-C42
\\sim C23-C7 \\sim C23-C43 ~
 C37-C57 \\sim C37-C17 \\sim C56-C38 \\sim C53-C68 \\sim C53-C32 \\sim C33-C52
\\sim C16-C14 \\sim C56-C67
 \\sim C27-C46 \\sim C27-C25 \\sim C26-C47 \\sim C47-C45 \\sim C46-C44 \\sim
C44-C24 \\sim C45-C23 \\sim C23-
 C25 \\sim C24-C8 \\sim C37-C35 \\sim C37-C55 \\sim C36-C16 \\sim C36-C56 \\sim
C56-C54 \\sim C55-C53 \\sim C53-
 C34 \\sim C54-C33 \\sim C33-C35 \\sim C26-C8 \\sim C34-C16 \\sim C10-C26 \\sim
C26-C28 \\sim C9-C25 \\sim C48-
 C46 \\sim C62-C45 \\sim C45-C43 \\sim C42-C24 \\sim C24-C22 \\sim C7-C25 \\sim
C18-C36 \\sim C17-C35 \\sim C36-
 C38 \\sim C57-C55 \\sim C55-C68 \\sim C54-C52 \\sim C32-C34 \\sim C34-C14
\\sim C15-C35 \\sim C46-C63 ~
 C67-C54
 with sigma of 0.04
 C54A-C55A \\sim C54A-C34A \\sim C45A-C46A \\sim C26A-C46A \\sim C34A-C35A
\\sim C36A-C35A \\sim C36A-
 C55A \\sim C45A-C24A \\sim C25A-C26A \\sim C25A-C24A
 with sigma of 0.04
 C46-C25 \\sim C46-C24 \\sim C36-C54 \\sim C54-C35 \\sim C26-C45 \\sim C26-C24
\\sim C45-C25 \\sim C36-C34
 \\sim C55-C35 \\sim C55-C34 \\sim C8-C6 \\sim C4-C16 \\sim C27-C11 \\sim
C27-C29 \\sim C1-C8 \\sim C3-C16 ~
 C47-C49 \\sim C47-C64 \\sim C31-C33 \\sim C13-C33 \\sim C44-C61 \\sim C44-C60
\\sim C66-C53 \\sim C51-C53
 \\sim C23-C21 \\sim C23-C41 \\sim C58-C56 \\sim C69-C56 \\sim C19-C37 \\sim
C39-C37
 with sigma of 0.04
 C28A-C27A \\sim C44A-C43A \\sim C7A-C8A \\sim C57A-C56A \\sim C33A-C14A \\sim
C33A-C32A \\sim C17A-
 C16A \\sim C38A-C37A \\sim C27A-C10A \\sim C42A-C23A \\sim C68A-C56A \\sim
C44A-C62A \\sim C67A-C53A ~
 C53A-C52A \\sim C8A-C9A \\sim C16A-C15A \\sim C22A-C23A \\sim C18A-C37A \\sim
C48A-C47A \\sim C47A-C63A
 with sigma of 0.04
 C10A-C28A \\sim C9A-C7A \\sim C17A-C15A \\sim C67A-C52A \\sim C32A-C14A \\sim
C48A-C63A \\sim C62A-
 C43A \\sim C42A-C22A \\sim C18A-C38A \\sim C57A-C68A \\sim C10A-C29A \\sim
C9A-C6A \\sim C1A-C7A \\sim C3A-
 C17A \\sim C48A-C64A \\sim C28A-C11A \\sim C31A-C14A \\sim C13A-C32A \\sim
C62A-C60A \\sim C66A-C52A ~
 C51A-C67A \\sim C42A-C21A \\sim C43A-C61A \\sim C58A-C68A \\sim C69A-C57A
\\sim C22A-C41A \\sim C19A-
 C38A \\sim C39A-C18A \\sim C4A-C15A \\sim C63A-C49A
 with sigma of 0.04
 C21-C20 \\sim C31-C30 \\sim C30-C29 \\sim C13-C12 \\sim C11-C12 \\sim C69-C70
\\sim C61-C70 \\sim C58-C59
 \\sim C59-C60 \\sim C20-C19 \\sim C5-C6 \\sim C5-C4 \\sim C50-C51 \\sim
C50-C49 \\sim C64-C65 \\sim C65-C66 ~
 C41-C40 \\sim C40-C39 \\sim C1-C2 \\sim C2-C3
 with sigma of 0.04
 C1A-C3A \\sim C29A-C31A \\sim C11A-C13A \\sim C64A-C66A \\sim C49A-C51A \\sim
C60A-C58A \\sim C61A-
 C69A \\sim C21A-C19A \\sim C41A-C39A \\sim C6A-C4A
 with sigma of 0.04
 C63A-C61A \\sim C9A-C11A \\sim C48A-C29A \\sim C28A-C49A \\sim C31A-C52A \\sim
C13A-C15A \\sim C62A-
 C64A \\sim C66A-C68A \\sim C51A-C32A \\sim C42A-C60A \\sim C58A-C38A \\sim
C69A-C67A \\sim C22A-C6A ~
 C4A-C18A \\sim C10A-C1A \\sim C3A-C14A \\sim C43A-C41A \\sim C7A-C21A \\sim
C19A-C17A \\sim C39A-C57A
 \\sim C27A-C9A \\sim C8A-C22A \\sim C18A-C16A \\sim C33A-C15A \\sim C27A-C48A
\\sim C10A-C8A \\sim C47A-
 C28A \\sim C47A-C62A \\sim C44A-C63A \\sim C44A-C42A \\sim C23A-C7A \\sim
C23A-C43A \\sim C37A-C57A ~
 C37A-C17A \\sim C56A-C38A \\sim C53A-C68A \\sim C53A-C32A \\sim C33A-C52A
\\sim C16A-C14A \\sim C56A-
 C67A \\sim C27A-C46A \\sim C27A-C25A \\sim C26A-C47A \\sim C47A-C45A \\sim
C46A-C44A \\sim C44A-C24A ~
 C45A-C23A \\sim C23A-C25A \\sim C24A-C8A \\sim C37A-C35A \\sim C37A-C55A \\sim
C36A-C16A \\sim C36A-
 C56A \\sim C56A-C54A \\sim C55A-C53A \\sim C53A-C34A \\sim C54A-C33A \\sim
C33A-C35A \\sim C26A-C8A ~
 C34A-C16A \\sim C10A-C26A \\sim C26A-C28A \\sim C9A-C25A \\sim C48A-C46A \\sim
C62A-C45A \\sim C45A-
 C43A \\sim C42A-C24A \\sim C24A-C22A \\sim C7A-C25A \\sim C18A-C36A \\sim
C17A-C35A \\sim C36A-C38A ~
 C57A-C55A \\sim C55A-C68A \\sim C54A-C52A \\sim C32A-C34A \\sim C34A-C14A
\\sim C15A-C35A \\sim C46A-
 C63A \\sim C67A-C54A
 with sigma of 0.04
 C2-C11 \\sim C2-C13 \\sim C29-C50 \\sim C30-C51 \\sim C30-C49 \\sim C31-C50
\\sim C64-C70 \\sim C65-C69 ~
 C65-C61 \\sim C66-C70 \\sim C60-C40 \\sim C58-C40 \\sim C21-C5 \\sim C19-C5
\\sim C1-C12 \\sim C3-C12 ~
 C59-C39 \\sim C59-C41 \\sim C20-C6 \\sim C20-C4 \\sim C1-C5 \\sim C3-C5 \\sim
C30-C13 \\sim C30-C11 \\sim C64-
 C50 \\sim C66-C50 \\sim C20-C39 \\sim C20-C41 \\sim C2-C6 \\sim C2-C4 \\sim
C29-C12 \\sim C31-C12 \\sim C65-
 C49 \\sim C65-C51 \\sim C60-C70 \\sim C59-C69 \\sim C59-C61 \\sim C58-C70
\\sim C21-C40 \\sim C19-C40
 with sigma of 0.04
 C46A-C25A \\sim C46A-C24A \\sim C36A-C54A \\sim C54A-C35A \\sim C26A-C45A
\\sim C26A-C24A \\sim C45A-
 C25A \\sim C36A-C34A \\sim C55A-C35A \\sim C55A-C34A \\sim C8A-C6A \\sim
C4A-C16A \\sim C27A-C11A ~
 C27A-C29A \\sim C1A-C8A \\sim C3A-C16A \\sim C47A-C49A \\sim C47A-C64A \\sim
C31A-C33A \\sim C13A-C33A
 \\sim C44A-C61A \\sim C44A-C60A \\sim C66A-C53A \\sim C51A-C53A \\sim
C23A-C21A \\sim C23A-C41A \\sim C58A-
 C56A \\sim C69A-C56A \\sim C19A-C37A \\sim C39A-C37A
 with sigma of 0.05
 C62-C63 \\sim C68-C67 \\sim C28-C48 \\sim C7-C22 \\sim C43-C42 \\sim C57-C38
\\sim C17-C18 \\sim C32-C52
 \\sim C10-C9 \\sim C15-C14 \\sim C54-C53 \\sim C34-C33 \\sim C36-C37 \\sim
C44-C45 \\sim C55-C56 \\sim C25-C8
 \\sim C16-C35 \\sim C27-C26 \\sim C46-C47 \\sim C24-C23
 with sigma of 0.04
 C54-C55 \\sim C54-C34 \\sim C45-C46 \\sim C26-C46 \\sim C34-C35 \\sim C36-C35
\\sim C36-C55 \\sim C45-C24
 \\sim C25-C26 \\sim C25-C24
 with sigma of 0.04
 C28-C27 \\sim C44-C43 \\sim C7-C8 \\sim C57-C56 \\sim C33-C14 \\sim C33-C32
\\sim C17-C16 \\sim C38-C37 ~
 C27-C10 \\sim C42-C23 \\sim C68-C56 \\sim C44-C62 \\sim C67-C53 \\sim C53-C52
\\sim C8-C9 \\sim C16-C15 ~
 C22-C23 \\sim C18-C37 \\sim C48-C47 \\sim C47-C63
 with sigma of 0.04
 C40-C59 \\sim C70-C65 \\sim C30-C50 \\sim C12-C2 \\sim C20-C5
 with sigma of 0.04
 C10-C12 \\sim C9-C2 \\sim C2-C15 \\sim C48-C50 \\sim C28-C30 \\sim C30-C32
\\sim C12-C14 \\sim C62-C70 ~
 C63-C65 \\sim C65-C67 \\sim C50-C52 \\sim C42-C40 \\sim C43-C59 \\sim C59-C57
\\sim C70-C68 \\sim C7-C5 ~
 C22-C20 \\sim C20-C18 \\sim C40-C38 \\sim C5-C17
 with sigma of 0.05
 C1C-C1B \\sim C134-C133 \\sim C138-C137 \\sim C142-C141
 with sigma of 0.02
3. Restrained planarity
 C1, C11, C12, C2
 with sigma of 0.1
 C1, C7, C8, C9
 with sigma of 0.1
 C1A, C11A, C12A, C2A
 with sigma of 0.1
 C1A, C7A, C8A, C9A
 with sigma of 0.1
 C6, C7, C8, C9
 with sigma of 0.1
 C6A, C7A, C8A, C9A
 with sigma of 0.1
 C10A, C11A, C27A, C28A
 with sigma of 0.1
 C10A, C27A, C28A, C29A
 with sigma of 0.1
 C11A, C12A, C13A, C29A
 with sigma of 0.1
 C13A, C14A, C31A, C33A
 with sigma of 0.1
 C13A, C14A, C32A, C33A
 with sigma of 0.1
 C14A, C15A, C16A, C33A
 with sigma of 0.1
 C15A, C16A, C17A, C4A
 with sigma of 0.1
 C15A, C16A, C34A, C35A
 with sigma of 0.1
 C16A, C17A, C3A, C4A
 with sigma of 0.1
 C16A, C17A, C18A, C37A
 with sigma of 0.1
 C10, C11, C27, C28
 with sigma of 0.1
 C18A, C35A, C36A, C37A
 with sigma of 0.1
 C10, C27, C28, C29
 with sigma of 0.1
 C19A, C20A, C39A, C40A
 with sigma of 0.1
 C21A, C22A, C41A, C42A
 with sigma of 0.1
 C11, C12, C13, C29
 with sigma of 0.1
 C22A, C23A, C24A, C25A
 with sigma of 0.1
 C13, C14, C31, C33
 with sigma of 0.1
 C24A, C26A, C45A, C46A
 with sigma of 0.1
 C13, C14, C32, C33
 with sigma of 0.1
 C24A, C25A, C45A, C46A
 with sigma of 0.1
 C14, C15, C16, C33
 with sigma of 0.1
 C28A, C29A, C30A, C48A
 with sigma of 0.1
 C28A, C29A, C30A, C50A
 with sigma of 0.1
 C15, C16, C17, C4
 with sigma of 0.1
 C29A, C30A, C49A, C50A
 with sigma of 0.1
 C15, C16, C34, C35
 with sigma of 0.1
 C32A, C33A, C52A, C53A
 with sigma of 0.1
 C32A, C33A, C34A, C54A
 with sigma of 0.1
 C36A, C37A, C55A, C56A
 with sigma of 0.1
 C16, C17, C3, C4
 with sigma of 0.1
 C24A, C25A, C7A, C8
 with sigma of 0.1
 C40A, C41A, C42A, C59A
 with sigma of 0.1
 C40A, C41A, C42A, C43A
 with sigma of 0.1
 C16, C17, C18, C37
 with sigma of 0.1
 C18, C35, C36, C37
 with sigma of 0.1
 C41A, C42A, C43A, C60A
 with sigma of 0.1
 C43A, C44A, C60A, C61A
 with sigma of 0.1
 C43A, C60A, C61A, C62A
 with sigma of 0.1
 C19, C20, C39, C40
 with sigma of 0.1
 C21, C22, C41, C42
 with sigma of 0.1
 C44A, C47A, C62A, C63A
 with sigma of 0.1
 C22, C23, C24, C25
 with sigma of 0.1
 C45A, C46A, C47A, C63A
 with sigma of 0.1
 C46A, C47A, C62A, C63A
 with sigma of 0.1
 C24, C26, C45, C46
 with sigma of 0.1
 C47A, C49A, C63A, C64A
 with sigma of 0.1
 C24, C25, C45, C46
 with sigma of 0.1
 C48A, C49A, C63A, C64A
 with sigma of 0.1
 C24, C25, C7, C8
 with sigma of 0.1
 C49A, C50A, C51A, C64A
 with sigma of 0.1
 C51A, C52A, C53A, C66A
 with sigma of 0.1
 C28, C29, C30, C48
 with sigma of 0.1
 C51A, C52A, C53A, C67A
 with sigma of 0.1
 C56A, C58A, C68A, C69A
 with sigma of 0.1
 C57A, C58A, C68A, C69A
 with sigma of 0.1
 C28, C29, C30, C50
 with sigma of 0.1
 C61A, C62A, C63A, C70A
 with sigma of 0.1
 C63A, C64A, C65A, C70A
 with sigma of 0.1
 C29, C30, C49, C50
 with sigma of 0.1
 C32, C33, C52, C53
 with sigma of 0.1
 C32, C33, C34, C54
 with sigma of 0.1
 C36, C37, C55, C56
 with sigma of 0.1
 C40, C41, C42, C59
 with sigma of 0.1
 C40, C41, C42, C43
 with sigma of 0.1
 C41, C42, C43, C60
 with sigma of 0.1
 C43, C44, C60, C61
 with sigma of 0.1
 C43, C60, C61, C62
 with sigma of 0.1
 C44, C47, C62, C63
 with sigma of 0.1
 C45, C46, C47, C63
 with sigma of 0.1
 C46, C47, C62, C63
 with sigma of 0.1
 C47, C49, C63, C64
 with sigma of 0.1
 C48, C49, C63, C64
 with sigma of 0.1
 C49, C50, C51, C64
 with sigma of 0.1
 C51, C52, C53, C66
 with sigma of 0.1
 C51, C52, C53, C67
 with sigma of 0.1
 C56, C58, C68, C69
 with sigma of 0.1
 C57, C58, C68, C69
 with sigma of 0.1
 C61, C62, C63, C70
 with sigma of 0.1
 C63, C64, C65, C70
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C130 \\sim C129 \\sim C128 \\sim C127: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C132 \\sim C133 \\sim C134: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1B \\sim C1C \\sim C132: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C138 \\sim C137 \\sim C136 \\sim C135: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C14A \\sim C58A \\sim C59A \\sim C57A \\sim C69A \\sim C40A \\sim C60A \\sim
C38A \\sim C56A \\sim C68A \\sim C70A \\sim C39A \\sim C41A \\sim C43A \\sim
C61A \\sim C37A \\sim C55A \\sim C67A \\sim C65A \\sim C19A \\sim C21A \\sim
C42A \\sim C44A \\sim C62A \\sim C18A \\sim C36A \\sim C54A \\sim C53A \\sim
C66A \\sim C64A \\sim C20A \\sim C22A \\sim C23A \\sim C45A \\sim C63A \\sim
C17A \\sim C35A \\sim C34A \\sim C52A \\sim C51A \\sim C49A \\sim C5A \\sim C7A
\\sim C24A \\sim C46A \\sim C47A \\sim C4A \\sim C16A \\sim C33A \\sim C32A
\\sim C50A \\sim C48A \\sim C6A \\sim C8A \\sim C25A \\sim C26A \\sim C3A \\sim
C15A \\sim C31A \\sim C30A \\sim C28A \\sim C1A \\sim C9A \\sim C27A \\sim C2A
\\sim C13A \\sim C29A \\sim C10A \\sim C12A \\sim C11A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C12 \\sim C39 \\sim C40 \\sim C19 \\sim C38 \\sim C41 \\sim C59 \\sim C20 \\sim
C18 \\sim C37 \\sim C57 \\sim C21 \\sim C42 \\sim C58 \\sim C60 \\sim C5 \\sim
C17 \\sim C36 \\sim C56 \\sim C22 \\sim C43 \\sim C23 \\sim C69 \\sim C61 \\sim
C6 \\sim C4 \\sim C16 \\sim C55 \\sim C35 \\sim C68 \\sim C7 \\sim C44 \\sim
C24 \\sim C70 \\sim C62 \\sim C1 \\sim C3 \\sim C15 \\sim C54 \\sim C34 \\sim
C67 \\sim C8 \\sim C45 \\sim C25 \\sim C65 \\sim C63 \\sim C9 \\sim C2 \\sim
C14 \\sim C53 \\sim C33 \\sim C66 \\sim C46 \\sim C26 \\sim C64 \\sim C47 \\sim
C10 \\sim C13 \\sim C52 \\sim C32 \\sim C51 \\sim C27 \\sim C49 \\sim C48 \\sim
C11 \\sim C31 \\sim C50 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C17A \\sim C58A \\sim C57A \\sim C51A \\sim C4A \\sim C52A: within 2A with
sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
5. Rigid body (RIGU) restrains
 C114, C135, C136, C137, C138
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C58A)=Sof(C39A)=Sof(C40A)=Sof(C19A)=Sof(C38A)=Sof(C41A)=Sof(C59A)=
 Sof(C20A)=Sof(C18A)=Sof(C37A)=Sof(C57A)=Sof(C21A)=Sof(C42A)=Sof(C60A)=Sof(C5A)=
 Sof(C17A)=Sof(C36A)=Sof(C56A)=Sof(C22A)=Sof(C43A)=Sof(C23A)=Sof(C69A)=
 Sof(C61A)=Sof(C6A)=Sof(C4A)=Sof(C16A)=Sof(C35A)=Sof(C55A)=Sof(C68A)=Sof(C7A)=
 Sof(C44A)=Sof(C24A)=Sof(C70A)=Sof(C62A)=Sof(C1A)=Sof(C3A)=Sof(C15A)=Sof(C34A)=
 Sof(C54A)=Sof(C67A)=Sof(C8A)=Sof(C45A)=Sof(C25A)=Sof(C65A)=Sof(C63A)=Sof(C9A)=
 Sof(C2A)=Sof(C14A)=Sof(C33A)=Sof(C53A)=Sof(C66A)=Sof(C46A)=Sof(C26A)=Sof(C64A)=
 Sof(C47A)=Sof(C10A)=Sof(C12A)=Sof(C13A)=Sof(C32A)=Sof(C52A)=Sof(C51A)=
 Sof(C27A)=Sof(C49A)=Sof(C48A)=Sof(C11A)=Sof(C31A)=Sof(C50A)=Sof(C28A)=
 Sof(C29A)=Sof(C30A)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(C41)=Sof(C21)=Sof(C20)=Sof(C19)=Sof(C18)=Sof(C37)=
 Sof(C38)=Sof(C57)=Sof(C58)=Sof(C59)=Sof(C60)=Sof(C43)=Sof(C42)=Sof(C23)=
 Sof(C22)=Sof(C7)=Sof(C6)=Sof(C5)=Sof(C4)=Sof(C17)=Sof(C16)=Sof(C35)=Sof(C36)=
 Sof(C55)=Sof(C56)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(C61)=Sof(C62)=Sof(C44)=
 Sof(C45)=Sof(C24)=Sof(C25)=Sof(C8)=Sof(C9)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C15)=
 Sof(C14)=Sof(C33)=Sof(C34)=Sof(C54)=Sof(C53)=Sof(C67)=Sof(C66)=Sof(C65)=
 Sof(C64)=Sof(C63)=Sof(C47)=Sof(C46)=Sof(C26)=Sof(C27)=Sof(C10)=Sof(C11)=
 Sof(C12)=Sof(C13)=Sof(C31)=Sof(C32)=Sof(C52)=Sof(C51)=Sof(C50)=Sof(C49)=
 Sof(C48)=Sof(C28)=Sof(C29)=Sof(C30)=FVAR(1)
 Sof(H13N)=Sof(H13O)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=1-FVAR(2)
 Sof(H13L)=Sof(H13M)=Sof(C134)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=Sof(C133)=
 Sof(H13S)=Sof(H13T)=FVAR(2)
7.a Riding coordinates:
 C130(H13I,H13J,H13K), C134(H13P,H13Q,H13R), C1B(H1BA,H1BB,H1BC)
7.b Secondary CH2 refined with riding coordinates:
 C139(H13A,H13B), C131(H13C,H13D), C135(H13E,H13F), C127(H12A,H12B), C128(H12C,
 H12D), C140(H14A,H14B), C129(H12E,H12F), C136(H13G,H13H), C141(H14F,H14G),
 C132(H13L,H13M), C132(H13N,H13O), C133(H13S,H13T), C137(H13X,H13Y), C1C(H1CA,
 H1CB)
7.c Aromatic/amide H refined with riding coordinates:
 C74(H74), C101(H101), C104(H104), C117(H117), C77(H77), C105(H105),
 C111(H111), C71(H71), C80(H80), C120(H120), C86(H86), C98(H98), C92(H92),
 C89(H89), C108(H108), C126(H126)
7.d Fitted hexagon refined as free rotating group:
 C92(C91,C90,C89,C88,C87)
7.e Idealised Me refined as rotating group:
 C142(H14C,H14D,H14E), C138(H13U,H13V,H13W)
;
_shelx_res_checksum              46166
_shelx_hkl_checksum              94958
_shelx_fab_checksum              4181
_olex2_submission_special_instructions 'No special instructions were received'