Th@<i>D</i><sub>5h</sub>(6)-C<sub>80</sub>: a highly symmetric fullerene cage stabilized by a single metal ion.
Yan, Yingjing; Morales-Martínez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Li, Xiaomeng; Poblet, Josep M.; Rodríguez-Fortea, Antonio; Chen, Ning; Chemical communications (Cambridge, England) 57 (2021) 6624–6627; doi:10.1039/d1cc02339j

data_7128406
_publ_section_title
;
 Th@<i>D</i><sub>5h</sub>(6)-C<sub>80</sub>: a highly symmetric fullerene
 cage stabilized by a single metal ion.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6624
_journal_page_last               6627
_journal_paper_doi               10.1039/d1cc02339j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'1(C80), C36 H44 N4 Ni, 1(Th), 1.5(C6 H6), C S2'
_chemical_formula_sum            'C126 H53 N4 Ni S2 Th'
_chemical_formula_weight         1977.59
_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
_audit_creation_date             2019-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.593(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5890(10)
_cell_length_b                   17.0252(10)
_cell_length_c                   26.7962(14)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.69
_cell_volume                     7690.1(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113.03
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.310
_diffrn_reflns_theta_min         3.690
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.529
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1389 before and 0.0783 after correction. The Ratio of minimum to maximum transmission is 0.5916. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.848
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2017
_refine_ls_number_reflns         14021
_refine_ls_number_restraints     2444
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1226P)^2^+61.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13166
_reflns_number_total             14021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02339j2.cif
_cod_data_source_block           t_a
_cod_depositor_comments          'Adding full bibliography for 7128406.cif.'
_cod_original_cell_volume        7690.1(7)
_cod_database_code               7128406
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.584
_shelx_estimated_absorpt_t_min   0.465
_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
 C63B-C64B
 1.38 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C8A \\sim C8A-C7A \\sim C7A-C23A
 with sigma of 0.02
 C23A-C25A \\sim C23A-C8A \\sim C24A-C8A \\sim C24A-C7A \\sim C25A-C7A
 with sigma of 0.02
 C40A-C21A \\sim C21A-C20A \\sim C20A-C19A \\sim C19A-C39A \\sim C39A-C40A
 with sigma of 0.02
 C40A-C20A \\sim C40A-C19A \\sim C21A-C19A \\sim C21A-C39A \\sim C20A-C39A
 with sigma of 0.02
 C33A-C14A \\sim C14A-C13A \\sim C13A-C31A \\sim C31A-C32A \\sim C32A-C33A
 with sigma of 0.02
 C33A-C13A \\sim C33A-C31A \\sim C14A-C31A \\sim C14A-C32A \\sim C13A-C32A
 with sigma of 0.02
 C29A-C11A \\sim C11A-C10A \\sim C10A-C27A \\sim C27A-C28A \\sim C28A-C29A
 with sigma of 0.02
 C29A-C10A \\sim C29A-C27A \\sim C11A-C27A \\sim C11A-C28A \\sim C10A-C28A
 with sigma of 0.02
 C49A-C48A \\sim C48A-C67A \\sim C67A-C68A \\sim C68A-C50A \\sim C50A-C49A
 with sigma of 0.02
 C49A-C67A \\sim C49A-C68A \\sim C48A-C68A \\sim C48A-C50A \\sim C67A-C50A
 with sigma of 0.02
 C62A-C42A \\sim C42A-C41A \\sim C41A-C60A \\sim C60A-C61A \\sim C61A-C62A
 with sigma of 0.02
 C62A-C41A \\sim C62A-C60A \\sim C42A-C60A \\sim C42A-C61A \\sim C41A-C61A
 with sigma of 0.02
 C74A-C58A \\sim C58A-C57A \\sim C57A-C56A \\sim C56A-C73A \\sim C73A-C74A
 with sigma of 0.02
 C74A-C57A \\sim C74A-C56A \\sim C58A-C56A \\sim C58A-C73A \\sim C57A-C73A
 with sigma of 0.02
 C3A-C4A \\sim C4A-C5A \\sim C5A-C1A \\sim C1A-C2A \\sim C2A-C3A
 with sigma of 0.02
 C3A-C5A \\sim C3A-C1A \\sim C4A-C1A \\sim C4A-C2A \\sim C5A-C2A
 with sigma of 0.02
 C45A-C44A \\sim C44A-C64A \\sim C64A-C65A \\sim C65A-C46A \\sim C46A-C45A
 with sigma of 0.02
 C45A-C64A \\sim C45A-C65A \\sim C44A-C65A \\sim C44A-C46A \\sim C64A-C46A
 with sigma of 0.02
 C77A-C76A \\sim C76A-C80A \\sim C80A-C79A \\sim C79A-C78A \\sim C78A-C77A
 with sigma of 0.02
 C77A-C80A \\sim C77A-C79A \\sim C76A-C79A \\sim C76A-C78A \\sim C80A-C78A
 with sigma of 0.02
 C70A-C71A \\sim C71A-C54A \\sim C54A-C53A \\sim C53A-C52A \\sim C52A-C70A
 with sigma of 0.02
 C70A-C54A \\sim C70A-C53A \\sim C71A-C53A \\sim C71A-C52A \\sim C54A-C52A
 with sigma of 0.02
 C36A-C37A \\sim C37A-C17A \\sim C17A-C16A \\sim C16A-C35A \\sim C35A-C36A
 with sigma of 0.02
 C36A-C17A \\sim C36A-C16A \\sim C37A-C16A \\sim C37A-C35A \\sim C17A-C35A
 with sigma of 0.02
 C24A-C44A \\sim C24A-C46A \\sim C45A-C25A \\sim C45A-C23A
 with sigma of 0.02
 C28A-C48A \\sim C28A-C50A \\sim C49A-C29A \\sim C49A-C27A
 with sigma of 0.02
 C32A-C52A \\sim C32A-C54A \\sim C53A-C31A \\sim C53A-C33A
 with sigma of 0.02
 C36A-C56A \\sim C36A-C58A \\sim C57A-C35A \\sim C57A-C37A
 with sigma of 0.02
 C40A-C42A \\sim C40A-C60A \\sim C41A-C21A \\sim C41A-C39A
 with sigma of 0.02
 C38A-C37A \\sim C38A-C39A \\sim C38A-C59A
 with sigma of 0.02
 C59A-C37A \\sim C37A-C39A \\sim C39A-C59A
 with sigma of 0.02
 C38A-C58A \\sim C58A-C60A \\sim C60A-C38A
 with sigma of 0.02
 C59A-C58A \\sim C59A-C60A \\sim C59A-C38A
 with sigma of 0.02
 C55A-C54A \\sim C55A-C56A \\sim C55A-C34A
 with sigma of 0.02
 C54A-C56A \\sim C56A-C34A \\sim C34A-C54A
 with sigma of 0.02
 C30A-C29A \\sim C30A-C31A \\sim C30A-C51A
 with sigma of 0.02
 C29A-C31A \\sim C31A-C51A \\sim C51A-C29A
 with sigma of 0.02
 C34A-C33A \\sim C34A-C35A \\sim C34A-C55A
 with sigma of 0.02
 C33A-C35A \\sim C35A-C55A \\sim C55A-C33A
 with sigma of 0.02
 C51A-C50A \\sim C51A-C30A \\sim C51A-C52A
 with sigma of 0.02
 C30A-C50A \\sim C50A-C52A \\sim C52A-C30A
 with sigma of 0.02
 C26A-C25A \\sim C26A-C27A \\sim C26A-C47A
 with sigma of 0.02
 C25A-C27A \\sim C27A-C47A \\sim C47A-C25A
 with sigma of 0.02
 C22A-C21A \\sim C22A-C23A \\sim C22A-C43A
 with sigma of 0.02
 C21A-C23A \\sim C23A-C43A \\sim C43A-C21A
 with sigma of 0.02
 C63A-C64A \\sim C63A-C62A \\sim C63A-C77A
 with sigma of 0.02
 C64A-C62A \\sim C64A-C77A \\sim C62A-C77A
 with sigma of 0.02
 C75A-C76A \\sim C75A-C61A \\sim C75A-C74A
 with sigma of 0.02
 C76A-C61A \\sim C76A-C74A \\sim C61A-C74A
 with sigma of 0.02
 C72A-C80A \\sim C72A-C71A \\sim C72A-C73A
 with sigma of 0.02
 C80A-C71A \\sim C71A-C73A \\sim C73A-C80A
 with sigma of 0.02
 C69A-C79A \\sim C69A-C70A \\sim C69A-C68A
 with sigma of 0.02
 C79A-C70A \\sim C70A-C68A \\sim C68A-C79A
 with sigma of 0.02
 C66A-C67A \\sim C66A-C78A \\sim C66A-C65A
 with sigma of 0.02
 C9A-C8A \\sim C9A-C1A \\sim C9A-C10A
 with sigma of 0.02
 C8A-C1A \\sim C8A-C10A \\sim C1A-C10A
 with sigma of 0.02
 C12A-C2A \\sim C12A-C11A \\sim C12A-C13A
 with sigma of 0.02
 C2A-C11A \\sim C2A-C13A \\sim C11A-C13A
 with sigma of 0.02
 C15A-C14A \\sim C15A-C3A \\sim C15A-C16A
 with sigma of 0.02
 C14A-C3A \\sim C3A-C16A \\sim C16A-C14A
 with sigma of 0.02
 C18A-C17A \\sim C18A-C4A \\sim C18A-C19A
 with sigma of 0.02
 C17A-C4A \\sim C4A-C19A \\sim C19A-C17A
 with sigma of 0.02
 C6A-C7A \\sim C6A-C20A \\sim C6A-C5A
 with sigma of 0.02
 C23B-C24B \\sim C24B-C25B \\sim C25B-C8B \\sim C8B-C7B \\sim C7B-C23B
 with sigma of 0.02
 C23B-C25B \\sim C23B-C8B \\sim C24B-C8B \\sim C24B-C7B \\sim C25B-C7B
 with sigma of 0.02
 C40B-C21B \\sim C21B-C20B \\sim C20B-C19B \\sim C19B-C39B \\sim C39B-C40B
 with sigma of 0.02
 C40B-C20B \\sim C40B-C19B \\sim C21B-C19B \\sim C21B-C39B \\sim C20B-C39B
 with sigma of 0.02
 C33B-C14B \\sim C14B-C13B \\sim C13B-C31B \\sim C31B-C32B \\sim C32B-C33B
 with sigma of 0.02
 C33B-C13B \\sim C33B-C31B \\sim C14B-C31B \\sim C14B-C32B \\sim C13B-C32B
 with sigma of 0.02
 C29B-C11B \\sim C11B-C10B \\sim C10B-C27B \\sim C27B-C28B \\sim C28B-C29B
 with sigma of 0.02
 C29B-C10B \\sim C29B-C27B \\sim C11B-C27B \\sim C11B-C28B \\sim C10B-C28B
 with sigma of 0.02
 C49B-C48B \\sim C48B-C67B \\sim C67B-C68B \\sim C68B-C50B \\sim C50B-C49B
 with sigma of 0.02
 C49B-C67B \\sim C49B-C68B \\sim C48B-C68B \\sim C48B-C50B \\sim C67B-C50B
 with sigma of 0.02
 C62B-C42B \\sim C42B-C41B \\sim C41B-C60B \\sim C60B-C61B \\sim C61B-C62B
 with sigma of 0.02
 C62B-C41B \\sim C62B-C60B \\sim C42B-C60B \\sim C42B-C61B \\sim C41B-C61B
 with sigma of 0.02
 C74B-C58B \\sim C58B-C57B \\sim C57B-C56B \\sim C56B-C73B \\sim C73B-C74B
 with sigma of 0.02
 C74B-C57B \\sim C74B-C56B \\sim C58B-C56B \\sim C58B-C73B \\sim C57B-C73B
 with sigma of 0.02
 C3B-C4B \\sim C4B-C5B \\sim C5B-C1B \\sim C1B-C2B \\sim C2B-C3B
 with sigma of 0.02
 C3B-C5B \\sim C3B-C1B \\sim C4B-C1B \\sim C4B-C2B \\sim C5B-C2B
 with sigma of 0.02
 C45B-C44B \\sim C44B-C64B \\sim C64B-C65B \\sim C65B-C46B \\sim C46B-C45B
 with sigma of 0.02
 C45B-C64B \\sim C45B-C65B \\sim C44B-C65B \\sim C44B-C46B \\sim C64B-C46B
 with sigma of 0.02
 C77B-C76B \\sim C76B-C80B \\sim C80B-C79B \\sim C79B-C78B \\sim C78B-C77B
 with sigma of 0.02
 C77B-C80B \\sim C77B-C79B \\sim C76B-C79B \\sim C76B-C78B \\sim C80B-C78B
 with sigma of 0.02
 C70B-C71B \\sim C71B-C54B \\sim C54B-C53B \\sim C53B-C52B \\sim C52B-C70B
 with sigma of 0.02
 C70B-C54B \\sim C70B-C53B \\sim C71B-C53B \\sim C71B-C52B \\sim C54B-C52B
 with sigma of 0.02
 C36B-C37B \\sim C37B-C17B \\sim C17B-C16B \\sim C16B-C35B \\sim C35B-C36B
 with sigma of 0.02
 C36B-C17B \\sim C36B-C16B \\sim C37B-C16B \\sim C37B-C35B \\sim C17B-C35B
 with sigma of 0.02
 C24B-C44B \\sim C24B-C46B \\sim C45B-C25B \\sim C45B-C23B
 with sigma of 0.02
 C28B-C48B \\sim C28B-C50B \\sim C49B-C29B \\sim C49B-C27B
 with sigma of 0.02
 C32B-C52B \\sim C32B-C54B \\sim C53B-C31B \\sim C53B-C33B
 with sigma of 0.02
 C36B-C56B \\sim C36B-C58B \\sim C57B-C35B \\sim C57B-C37B
 with sigma of 0.02
 C40B-C42B \\sim C40B-C60B \\sim C41B-C21B \\sim C41B-C39B
 with sigma of 0.02
 C38B-C37B \\sim C38B-C39B \\sim C38B-C59B
 with sigma of 0.02
 C59B-C37B \\sim C37B-C39B \\sim C39B-C59B
 with sigma of 0.02
 C38B-C58B \\sim C58B-C60B \\sim C60B-C38B
 with sigma of 0.02
 C59B-C58B \\sim C59B-C60B \\sim C59B-C38B
 with sigma of 0.02
 C55B-C54B \\sim C55B-C56B \\sim C55B-C34B
 with sigma of 0.02
 C54B-C56B \\sim C56B-C34B \\sim C34B-C54B
 with sigma of 0.02
 C30B-C29B \\sim C30B-C31B \\sim C30B-C51B
 with sigma of 0.02
 C29B-C31B \\sim C31B-C51B \\sim C51B-C29B
 with sigma of 0.02
 C34B-C33B \\sim C34B-C35B \\sim C34B-C55B
 with sigma of 0.02
 C33B-C35B \\sim C35B-C55B \\sim C55B-C33B
 with sigma of 0.02
 C51B-C50B \\sim C51B-C30B \\sim C51B-C52B
 with sigma of 0.02
 C30B-C50B \\sim C50B-C52B \\sim C52B-C30B
 with sigma of 0.02
 C26B-C25B \\sim C26B-C27B \\sim C26B-C47B
 with sigma of 0.02
 C25B-C27B \\sim C27B-C47B \\sim C47B-C25B
 with sigma of 0.02
 C22B-C21B \\sim C22B-C23B \\sim C22B-C43B
 with sigma of 0.02
 C21B-C23B \\sim C23B-C43B \\sim C43B-C21B
 with sigma of 0.02
 C63B-C64B \\sim C63B-C62B \\sim C63B-C77B
 with sigma of 0.02
 C64B-C62B \\sim C64B-C77B \\sim C62B-C77B
 with sigma of 0.02
 C75B-C76B \\sim C75B-C61B \\sim C75B-C74B
 with sigma of 0.02
 C76B-C61B \\sim C76B-C74B \\sim C61B-C74B
 with sigma of 0.02
 C72B-C80B \\sim C72B-C71B \\sim C72B-C73B
 with sigma of 0.02
 C80B-C71B \\sim C71B-C73B \\sim C73B-C80B
 with sigma of 0.02
 C69B-C79B \\sim C69B-C70B \\sim C69B-C68B
 with sigma of 0.02
 C79B-C70B \\sim C70B-C68B \\sim C68B-C79B
 with sigma of 0.02
 C66B-C67B \\sim C66B-C78B \\sim C66B-C65B
 with sigma of 0.02
 C9B-C8B \\sim C9B-C1B \\sim C9B-C10B
 with sigma of 0.02
 C8B-C1B \\sim C8B-C10B \\sim C1B-C10B
 with sigma of 0.02
 C12B-C2B \\sim C12B-C11B \\sim C12B-C13B
 with sigma of 0.02
 C2B-C11B \\sim C2B-C13B \\sim C11B-C13B
 with sigma of 0.02
 C15B-C14B \\sim C15B-C3B \\sim C15B-C16B
 with sigma of 0.02
 C14B-C3B \\sim C3B-C16B \\sim C16B-C14B
 with sigma of 0.02
 C18B-C17B \\sim C18B-C4B \\sim C18B-C19B
 with sigma of 0.02
 C17B-C4B \\sim C4B-C19B \\sim C19B-C17B
 with sigma of 0.02
 C6B-C7B \\sim C6B-C20B \\sim C6B-C5B
 with sigma of 0.02
3. Restrained planarity
 C7A, C8A, C23A, C24A, C25A
 with sigma of 0.1
 C19A, C20A, C21A, C39A, C40A
 with sigma of 0.1
 C13A, C14A, C31A, C32A, C33A
 with sigma of 0.1
 C10A, C11A, C27A, C28A, C29A
 with sigma of 0.1
 C48A, C49A, C50A, C67A, C68A
 with sigma of 0.1
 C41A, C42A, C60A, C61A, C62A
 with sigma of 0.1
 C56A, C57A, C58A, C73A, C74A
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A
 with sigma of 0.1
 C44A, C45A, C46A, C64A, C65A
 with sigma of 0.1
 C76A, C77A, C78A, C79A, C80A
 with sigma of 0.1
 C52A, C53A, C54A, C70A, C71A
 with sigma of 0.1
 C16A, C17A, C35A, C36A, C37A
 with sigma of 0.1
 C7B, C8B, C23B, C24B, C25B
 with sigma of 0.1
 C19B, C20B, C21B, C39B, C40B
 with sigma of 0.1
 C13B, C14B, C31B, C32B, C33B
 with sigma of 0.1
 C10B, C11B, C27B, C28B, C29B
 with sigma of 0.1
 C48B, C49B, C50B, C67B, C68B
 with sigma of 0.1
 C41B, C42B, C60B, C61B, C62B
 with sigma of 0.1
 C56B, C57B, C58B, C73B, C74B
 with sigma of 0.1
 C1B, C2B, C3B, C4B, C5B
 with sigma of 0.1
 C44B, C45B, C46B, C64B, C65B
 with sigma of 0.1
 C76B, C77B, C78B, C79B, C80B
 with sigma of 0.1
 C52B, C53B, C54B, C70B, C71B
 with sigma of 0.1
 C16B, C17B, C35B, C36B, C37B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\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 C17A \\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 C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim
C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim
C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim
C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim
C79A \\sim C80A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Th7 \\sim Th9 \\sim Th8 \\sim Th2 \\sim Th1 \\sim Th5 \\sim Th3 \\sim Th4 \\sim
Th6: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
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 C22B \\sim
C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim
C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\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 C49B \\sim C50B \\sim
C51B \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim C56B \\sim C57B \\sim
C58B \\sim C59B \\sim C60B \\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim
C65B \\sim C66B \\sim C67B \\sim C68B \\sim C69B \\sim C70B \\sim C71B \\sim
C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim C77B \\sim C78B \\sim
C79B \\sim C80B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(Th4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 1*[Sof(Th6)]+1*[Sof(Th5)]+1*[Sof(Th1)]+1*[Sof(Th7)]+1*[Sof(Th3)]+1*[Sof(Th9)]+
 1*[Sof(Th4)]+1*[Sof(Th8)]+1*[Sof(Th2)]=0 with esd of 1
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=
 Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=
 Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=
 Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=
 Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(C36B)=Sof(C37B)=
 Sof(C38B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=Sof(C42B)=Sof(C43B)=Sof(C44B)=
 Sof(C45B)=Sof(C46B)=Sof(C47B)=Sof(C48B)=Sof(C49B)=Sof(C50B)=Sof(C51B)=
 Sof(C52B)=Sof(C53B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=Sof(C57B)=Sof(C58B)=
 Sof(C59B)=Sof(C60B)=Sof(C61B)=Sof(C62B)=Sof(C63B)=Sof(C64B)=Sof(C65B)=
 Sof(C66B)=Sof(C67B)=Sof(C68B)=Sof(C69B)=Sof(C70B)=Sof(C71B)=Sof(C72B)=
 Sof(C73B)=Sof(C74B)=Sof(C75B)=Sof(C76B)=Sof(C77B)=Sof(C78B)=Sof(C79B)=
 Sof(C80B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=
 Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=
 Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(C38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(C42A)=Sof(C43A)=Sof(C44A)=
 Sof(C45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(C49A)=Sof(C50A)=Sof(C51A)=
 Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=
 Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=
 Sof(C66A)=Sof(C67A)=Sof(C68A)=Sof(C69A)=Sof(C70A)=Sof(C71A)=Sof(C72A)=
 Sof(C73A)=Sof(C74A)=Sof(C75A)=Sof(C76A)=Sof(C77A)=Sof(C78A)=Sof(C79A)=
 Sof(C80A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C31P(H31A,H31B), C29P(H29A,H29B), C33P(H33A,H33B), C27P(H27A,H27B), C21P(H21A,
 H21B), C25P(H25A,H25B), C23P(H23A,H23B), C35P(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C20P(H20P), C5P(H5P), C15P(H15P), C10P(H10P), C5S(H5S), C8S(H8S), C6S(H6S),
 C7S(H7S), C10S(H10S), C9S(H9S), C4S(H4S), C2S(H2S), C3S(H3S)
6.c Idealised Me refined as rotating group:
 C32P(H32A,H32B,H32C), C30P(H30A,H30B,H30C), C22P(H22A,H22B,H22C), C26P(H26A,
 H26B,H26C), C24P(H24A,H24B,H24C), C28P(H28A,H28B,H28C), C34P(H34A,H34B,H34C),
 C36P(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'