Diuranium(IV) Carbide Cluster U<sub>2</sub>C<sub>2</sub> Stabilized Inside Fullerene Cages.
Zhuang, Jiaxin; Abella, Laura; Sergentu, Dumitru-Claudiu; Yao, Yang-Rong; Jin, Meihe; Yang, Wei; Zhang, Xingxing; Li, Xiaomeng; Zhang, Duo; Zhao, Yiming; Li, Xiaohong; Wang, Shuao; Echegoyen, Luis; Autschbach, Jochen; Chen, Ning; Journal of the American Chemical Society 141 (2019) 20249–20260; doi:10.1021/jacs.9b10247

data_4133769
_publ_section_title
;
 Diuranium(IV) Carbide Cluster U<sub>2</sub>C<sub>2</sub> Stabilized
 Inside Fullerene Cages.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20249
_journal_page_last               20260
_journal_paper_doi               10.1021/jacs.9b10247
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'0.34(U), C2 U1.58, 1(C78), C36 H44 N4 Ni, C S2, 1.5(C6 H6)'
_chemical_formula_sum            'C126 H53 N4 Ni S2 U1.92'
_chemical_formula_weight         2203.76
_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             2019-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.042(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6747(15)
_cell_length_b                   16.8738(11)
_cell_length_c                   26.3272(15)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      4.38
_cell_volume                     7546.1(10)
_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      112.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.500
_diffrn_reflns_theta_min         3.148
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.847
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_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    1.940
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2058
_refine_ls_number_reflns         13831
_refine_ls_number_restraints     2428
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0741
_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^)+(0.1174P)^2^+67.4837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12923
_reflns_number_total             13831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10247_si_002.cif
_cod_data_source_block           t_a
_cod_depositor_comments
'Adding full bibliography for 4133768--4133769.cif.'
_cod_original_cell_volume        7546.1(9)
_cod_database_code               4133769
_shelx_shelxl_version_number     2018/1
_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
 C42A-U3
 2.15 with sigma of 0.02
 C8S-C9S
 1.38 with sigma of 0.001
 C5A-C1A \\sim C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A
 with sigma of 0.02
 C5A-C2A \\sim C5A-C3A \\sim C1A-C3A \\sim C1A-C4A \\sim C2A-C4A
 with sigma of 0.02
 C27A-C10A \\sim C10A-C9A \\sim C9A-C8A \\sim C8A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C27A-C9A \\sim C27A-C8A \\sim C10A-C8A \\sim C10A-C26A \\sim C9A-C26A
 with sigma of 0.02
 C11A-C30A \\sim C30A-C31A \\sim C31A-C13A \\sim C13A-C12A \\sim C12A-C11A
 with sigma of 0.02
 C11A-C31A \\sim C11A-C13A \\sim C30A-C13A \\sim C30A-C12A \\sim C31A-C12A
 with sigma of 0.02
 C38A-C17A \\sim C17A-C16A \\sim C16A-C36A \\sim C36A-C37A \\sim C37A-C38A
 with sigma of 0.02
 C38A-C16A \\sim C38A-C36A \\sim C17A-C36A \\sim C17A-C37A \\sim C16A-C37A
 with sigma of 0.02
 C21A-C20A \\sim C20A-C19A \\sim C19A-C40A \\sim C40A-C41A \\sim C41A-C21A
 with sigma of 0.02
 C21A-C19A \\sim C21A-C40A \\sim C20A-C40A \\sim C20A-C41A \\sim C19A-C41A
 with sigma of 0.02
 C22A-C23A \\sim C23A-C24A \\sim C24A-C45A \\sim C45A-C44A \\sim C44A-C22A
 with sigma of 0.02
 C22A-C24A \\sim C22A-C45A \\sim C23A-C45A \\sim C23A-C44A \\sim C24A-C44A
 with sigma of 0.02
 C56A-C57A \\sim C57A-C35A \\sim C35A-C34A \\sim C34A-C33A \\sim C33A-C56A
 with sigma of 0.02
 C56A-C35A \\sim C56A-C34A \\sim C57A-C34A \\sim C57A-C33A \\sim C35A-C33A
 with sigma of 0.02
 C48A-C47A \\sim C47A-C69A \\sim C69A-C50A \\sim C50A-C49A \\sim C49A-C48A
 with sigma of 0.02
 C48A-C69A \\sim C48A-C50A \\sim C47A-C50A \\sim C47A-C49A \\sim C69A-C49A
 with sigma of 0.02
 C52A-C51A \\sim C51A-C71A \\sim C71A-C54A \\sim C54A-C53A \\sim C53A-C52A
 with sigma of 0.02
 C52A-C71A \\sim C52A-C54A \\sim C51A-C54A \\sim C51A-C53A \\sim C71A-C53A
 with sigma of 0.02
 C63A-C62A \\sim C62A-C61A \\sim C61A-C60A \\sim C60A-C76A \\sim C76A-C63A
 with sigma of 0.02
 C63A-C61A \\sim C63A-C60A \\sim C62A-C60A \\sim C62A-C76A \\sim C61A-C76A
 with sigma of 0.02
 C65A-C64A \\sim C64A-C78A \\sim C78A-C67A \\sim C67A-C66A \\sim C66A-C65A
 with sigma of 0.02
 C65A-C78A \\sim C65A-C67A \\sim C64A-C67A \\sim C64A-C66A \\sim C78A-C66A
 with sigma of 0.02
 C77A-C75A \\sim C75A-C74A \\sim C74A-C73A \\sim C73A-C72A \\sim C72A-C77A
 with sigma of 0.02
 C77A-C74A \\sim C77A-C73A \\sim C75A-C73A \\sim C75A-C72A \\sim C74A-C72A
 with sigma of 0.02
 C1A-C8A \\sim C1A-C10A \\sim C9A-C5A \\sim C9A-C2A
 with sigma of 0.02
 C2A-C11A \\sim C2A-C13A \\sim C12A-C1A \\sim C12A-C3A
 with sigma of 0.02
 C6A-C20A \\sim C6A-C5A \\sim C6A-C7A
 with sigma of 0.02
 C20A-C5A \\sim C20A-C7A \\sim C5A-C7A
 with sigma of 0.02
 C7A-C8A \\sim C7A-C23A \\sim C7A-C6A
 with sigma of 0.02
 C8A-C23A \\sim C8A-C6A \\sim C23A-C6A
 with sigma of 0.02
 C79-C80A \\sim C79-C80B
 with sigma of 0.02
 C10A-C12A \\sim C10A-C30A \\sim C11A-C9A \\sim C11A-C27A
 with sigma of 0.02
 C14A-C15A \\sim C14A-C13A \\sim C14A-C34A
 with sigma of 0.02
 C13A-C15A \\sim C15A-C34A \\sim C34A-C13A
 with sigma of 0.02
 C15A-C16A \\sim C15A-C14A \\sim C15A-C3A
 with sigma of 0.02
 C16A-C14A \\sim C16A-C3A \\sim C14A-C3A
 with sigma of 0.02
 C18A-C19A \\sim C18A-C17A \\sim C18A-C4A
 with sigma of 0.02
 C19A-C17A \\sim C19A-C4A \\sim C17A-C4A
 with sigma of 0.02
 C22A-C20A \\sim C22A-C41A \\sim C21A-C23A \\sim C21A-C44A
 with sigma of 0.02
 C25A-C48A \\sim C25A-C24A \\sim C25A-C26A
 with sigma of 0.02
 C48A-C24A \\sim C48A-C26A \\sim C24A-C26A
 with sigma of 0.02
 C28A-C27A \\sim C28A-C29A \\sim C28A-C49A
 with sigma of 0.02
 C27A-C29A \\sim C29A-C49A \\sim C49A-C27A
 with sigma of 0.02
 C29A-C28A \\sim C29A-C30A \\sim C29A-C52A
 with sigma of 0.02
 C28A-C30A \\sim C28A-C52A \\sim C30A-C52A
 with sigma of 0.02
 C32A-C53A \\sim C32A-C33A \\sim C32A-C31A
 with sigma of 0.02
 C53A-C33A \\sim C53A-C31A \\sim C33A-C31A
 with sigma of 0.02
 C35A-C16A \\sim C35A-C37A \\sim C36A-C34A \\sim C36A-C57A
 with sigma of 0.02
 C59A-C37A \\sim C59A-C60A \\sim C59A-C58A
 with sigma of 0.02
 C37A-C60A \\sim C37A-C58A \\sim C60A-C58A
 with sigma of 0.02
 C39A-C61A \\sim C39A-C40A \\sim C39A-C38A
 with sigma of 0.02
 C61A-C40A \\sim C61A-C38A \\sim C40A-C38A
 with sigma of 0.02
 C42A-C62A \\sim C42A-C41A \\sim C42A-C43A
 with sigma of 0.02
 C62A-C41A \\sim C62A-C43A \\sim C41A-C43A
 with sigma of 0.02
 C43A-C65A \\sim C43A-C42A \\sim C43A-C44A
 with sigma of 0.02
 C65A-C42A \\sim C65A-C44A \\sim C42A-C44A
 with sigma of 0.02
 C46A-C45A \\sim C46A-C66A \\sim C46A-C47A
 with sigma of 0.02
 C45A-C66A \\sim C45A-C47A \\sim C66A-C47A
 with sigma of 0.02
 C50A-C52A \\sim C50A-C71A \\sim C51A-C49A \\sim C51A-C69A
 with sigma of 0.02
 C55A-C54A \\sim C55A-C56A \\sim C55A-C73A
 with sigma of 0.02
 C54A-C56A \\sim C56A-C73A \\sim C73A-C54A
 with sigma of 0.02
 C58A-C57A \\sim C58A-C74A \\sim C58A-C59A
 with sigma of 0.02
 C57A-C59A \\sim C59A-C74A \\sim C74A-C57A
 with sigma of 0.02
 C63A-C65A \\sim C63A-C78A \\sim C64A-C62A \\sim C64A-C76A
 with sigma of 0.02
 C68A-C69A \\sim C68A-C70A \\sim C68A-C67A
 with sigma of 0.02
 C69A-C70A \\sim C69A-C67A \\sim C70A-C67A
 with sigma of 0.02
 C70A-C68A \\sim C70A-C71A \\sim C70A-C72A
 with sigma of 0.02
 C68A-C71A \\sim C71A-C72A \\sim C72A-C68A
 with sigma of 0.02
 C75A-C63A \\sim C75A-C60A \\sim C76A-C77A \\sim C76A-C74A
 with sigma of 0.02
 C5B-C1B \\sim C1B-C2B \\sim C2B-C3B \\sim C3B-C4B \\sim C4B-C5B
 with sigma of 0.02
 C5B-C2B \\sim C5B-C3B \\sim C1B-C3B \\sim C1B-C4B \\sim C2B-C4B
 with sigma of 0.02
 C27B-C10B \\sim C10B-C9B \\sim C9B-C8B \\sim C8B-C26B \\sim C26B-C27B
 with sigma of 0.02
 C27B-C9B \\sim C27B-C8B \\sim C10B-C8B \\sim C10B-C26B \\sim C9B-C26B
 with sigma of 0.02
 C11B-C30B \\sim C30B-C31B \\sim C31B-C13B \\sim C13B-C12B \\sim C12B-C11B
 with sigma of 0.02
 C11B-C31B \\sim C11B-C13B \\sim C30B-C13B \\sim C30B-C12B \\sim C31B-C12B
 with sigma of 0.02
 C38B-C17B \\sim C17B-C16B \\sim C16B-C36B \\sim C36B-C37B \\sim C37B-C38B
 with sigma of 0.02
 C38B-C16B \\sim C38B-C36B \\sim C17B-C36B \\sim C17B-C37B \\sim C16B-C37B
 with sigma of 0.02
 C21B-C20B \\sim C20B-C19B \\sim C19B-C40B \\sim C40B-C41B \\sim C41B-C21B
 with sigma of 0.02
 C21B-C19B \\sim C21B-C40B \\sim C20B-C40B \\sim C20B-C41B \\sim C19B-C41B
 with sigma of 0.02
 C22B-C23B \\sim C23B-C24B \\sim C24B-C45B \\sim C45B-C44B \\sim C44B-C22B
 with sigma of 0.02
 C22B-C24B \\sim C22B-C45B \\sim C23B-C45B \\sim C23B-C44B \\sim C24B-C44B
 with sigma of 0.02
 C56B-C57B \\sim C57B-C35B \\sim C35B-C34B \\sim C34B-C33B \\sim C33B-C56B
 with sigma of 0.02
 C56B-C35B \\sim C56B-C34B \\sim C57B-C34B \\sim C57B-C33B \\sim C35B-C33B
 with sigma of 0.02
 C48B-C47B \\sim C47B-C69B \\sim C69B-C50B \\sim C50B-C49B \\sim C49B-C48B
 with sigma of 0.02
 C48B-C69B \\sim C48B-C50B \\sim C47B-C50B \\sim C47B-C49B \\sim C69B-C49B
 with sigma of 0.02
 C52B-C51B \\sim C51B-C71B \\sim C71B-C54B \\sim C54B-C53B \\sim C53B-C52B
 with sigma of 0.02
 C52B-C71B \\sim C52B-C54B \\sim C51B-C54B \\sim C51B-C53B \\sim C71B-C53B
 with sigma of 0.02
 C63B-C62B \\sim C62B-C61B \\sim C61B-C60B \\sim C60B-C76B \\sim C76B-C63B
 with sigma of 0.02
 C63B-C61B \\sim C63B-C60B \\sim C62B-C60B \\sim C62B-C76B \\sim C61B-C76B
 with sigma of 0.02
 C65B-C64B \\sim C64B-C78B \\sim C78B-C67B \\sim C67B-C66B \\sim C66B-C65B
 with sigma of 0.02
 C65B-C78B \\sim C65B-C67B \\sim C64B-C67B \\sim C64B-C66B \\sim C78B-C66B
 with sigma of 0.02
 C77B-C75B \\sim C75B-C74B \\sim C74B-C73B \\sim C73B-C72B \\sim C72B-C77B
 with sigma of 0.02
 C77B-C74B \\sim C77B-C73B \\sim C75B-C73B \\sim C75B-C72B \\sim C74B-C72B
 with sigma of 0.02
 C1B-C8B \\sim C1B-C10B \\sim C9B-C5B \\sim C9B-C2B
 with sigma of 0.02
 C2B-C11B \\sim C2B-C13B \\sim C12B-C1B \\sim C12B-C3B
 with sigma of 0.02
 C6B-C20B \\sim C6B-C5B \\sim C6B-C7B
 with sigma of 0.02
 C20B-C5B \\sim C20B-C7B \\sim C5B-C7B
 with sigma of 0.02
 C7B-C8B \\sim C7B-C23B \\sim C7B-C6B
 with sigma of 0.02
 C8B-C23B \\sim C8B-C6B \\sim C23B-C6B
 with sigma of 0.02
 C10B-C12B \\sim C10B-C30B \\sim C11B-C9B \\sim C11B-C27B
 with sigma of 0.02
 C14B-C15B \\sim C14B-C13B \\sim C14B-C34B
 with sigma of 0.02
 C13B-C15B \\sim C15B-C34B \\sim C34B-C13B
 with sigma of 0.02
 C15B-C16B \\sim C15B-C14B \\sim C15B-C3B
 with sigma of 0.02
 C16B-C14B \\sim C16B-C3B \\sim C14B-C3B
 with sigma of 0.02
 C18B-C19B \\sim C18B-C17B \\sim C18B-C4B
 with sigma of 0.02
 C19B-C17B \\sim C19B-C4B \\sim C17B-C4B
 with sigma of 0.02
 C22B-C20B \\sim C22B-C41B \\sim C21B-C23B \\sim C21B-C44B
 with sigma of 0.02
 C25B-C48B \\sim C25B-C24B \\sim C25B-C26B
 with sigma of 0.02
 C48B-C24B \\sim C48B-C26B \\sim C24B-C26B
 with sigma of 0.02
 C28B-C27B \\sim C28B-C29B \\sim C28B-C49B
 with sigma of 0.02
 C27B-C29B \\sim C29B-C49B \\sim C49B-C27B
 with sigma of 0.02
 C29B-C28B \\sim C29B-C30B \\sim C29B-C52B
 with sigma of 0.02
 C28B-C30B \\sim C28B-C52B \\sim C30B-C52B
 with sigma of 0.02
 C32B-C53B \\sim C32B-C33B \\sim C32B-C31B
 with sigma of 0.02
 C53B-C33B \\sim C53B-C31B \\sim C33B-C31B
 with sigma of 0.02
 C35B-C16B \\sim C35B-C37B \\sim C36B-C34B \\sim C36B-C57B
 with sigma of 0.02
 C59B-C37B \\sim C59B-C60B \\sim C59B-C58B
 with sigma of 0.02
 C37B-C60B \\sim C37B-C58B \\sim C60B-C58B
 with sigma of 0.02
 C39B-C61B \\sim C39B-C40B \\sim C39B-C38B
 with sigma of 0.02
 C61B-C40B \\sim C61B-C38B \\sim C40B-C38B
 with sigma of 0.02
 C42B-C62B \\sim C42B-C41B \\sim C42B-C43B
 with sigma of 0.02
 C62B-C41B \\sim C62B-C43B \\sim C41B-C43B
 with sigma of 0.02
 C43B-C65B \\sim C43B-C42B \\sim C43B-C44B
 with sigma of 0.02
 C65B-C42B \\sim C65B-C44B \\sim C42B-C44B
 with sigma of 0.02
 C46B-C45B \\sim C46B-C66B \\sim C46B-C47B
 with sigma of 0.02
 C45B-C66B \\sim C45B-C47B \\sim C66B-C47B
 with sigma of 0.02
 C50B-C52B \\sim C50B-C71B \\sim C51B-C49B \\sim C51B-C69B
 with sigma of 0.02
 C55B-C54B \\sim C55B-C56B \\sim C55B-C73B
 with sigma of 0.02
 C54B-C56B \\sim C56B-C73B \\sim C73B-C54B
 with sigma of 0.02
 C58B-C57B \\sim C58B-C74B \\sim C58B-C59B
 with sigma of 0.02
 C57B-C59B \\sim C59B-C74B \\sim C74B-C57B
 with sigma of 0.02
 C63B-C65B \\sim C63B-C78B \\sim C64B-C62B \\sim C64B-C76B
 with sigma of 0.02
 C68B-C69B \\sim C68B-C70B \\sim C68B-C67B
 with sigma of 0.02
 C69B-C70B \\sim C69B-C67B \\sim C70B-C67B
 with sigma of 0.02
 C70B-C68B \\sim C70B-C71B \\sim C70B-C72B
 with sigma of 0.02
 C68B-C71B \\sim C71B-C72B \\sim C72B-C68B
 with sigma of 0.02
 C75B-C63B \\sim C75B-C60B \\sim C76B-C77B \\sim C76B-C74B
 with sigma of 0.02
3. Restrained planarity
 C19A, C20A, C21A, C40A, C41A
 with sigma of 0.1
 C60A, C61A, C62A, C63A, C76A
 with sigma of 0.1
 C64A, C65A, C66A, C67A, C78A
 with sigma of 0.1
 C22A, C23A, C24A, C44A, C45A
 with sigma of 0.1
 C47A, C48A, C49A, C50A, C69A
 with sigma of 0.1
 C11A, C12A, C13A, C30A, C31A
 with sigma of 0.1
 C51A, C52A, C53A, C54A, C71A
 with sigma of 0.1
 C8A, C9A, C10A, C26A, C27A
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A
 with sigma of 0.1
 C72A, C73A, C74A, C75A, C77A
 with sigma of 0.1
 C33A, C34A, C35A, C56A, C57A
 with sigma of 0.1
 C16A, C17A, C36A, C37A, C38A
 with sigma of 0.1
 C19B, C20B, C21B, C40B, C41B
 with sigma of 0.1
 C60B, C61B, C62B, C63B, C76B
 with sigma of 0.1
 C64B, C65B, C66B, C67B, C78B
 with sigma of 0.1
 C22B, C23B, C24B, C44B, C45B
 with sigma of 0.1
 C47B, C48B, C49B, C50B, C69B
 with sigma of 0.1
 C11B, C12B, C13B, C30B, C31B
 with sigma of 0.1
 C51B, C52B, C53B, C54B, C71B
 with sigma of 0.1
 C8B, C9B, C10B, C26B, C27B
 with sigma of 0.1
 C1B, C2B, C3B, C4B, C5B
 with sigma of 0.1
 C72B, C73B, C74B, C75B, C77B
 with sigma of 0.1
 C33B, C34B, C35B, C56B, C57B
 with sigma of 0.1
 C16B, C17B, C36B, C37B, C38B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
U7 \\sim U11 \\sim U6 \\sim U5 \\sim U8 \\sim U10 \\sim U12 \\sim U2 \\sim U1
\\sim U4 \\sim U3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
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: 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: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
U15 \\sim U14 \\sim U9 \\sim U3 \\sim U4 \\sim U1 \\sim U2 \\sim U8 \\sim U11
\\sim U7 \\sim U6 \\sim U10 \\sim U5 \\sim U12: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C80A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C80A \\sim C79: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C80B \\sim C80A \\sim C79: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 1*[Sof(U15)]+1*[Sof(U14)]+1*[Sof(U9)]+1*[Sof(U3)]+1*[Sof(U4)]+1*[Sof(U1)]+1*
 [Sof(U2)+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(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)]+1*[Sof(U8)]+1*
 [Sof(U11)]+1*[Sof(U7)]+1*[Sof(U6)]+1*[Sof(U10)]+1*[Sof(U5)]+1*[Sof(U12)]=
 0.000001 with esd of 2
 1*[Sof(C80A)+Sof(C80B)]=0.00001 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)=1-FVAR(1)
 Sof(U2)=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)=FVAR(1)
 Sof(C80A)=1-FVAR(15)
 Sof(C80B)=FVAR(15)
6.a Secondary CH2 refined with riding coordinates:
 C23P(H23A,H23B), C35P(H35A,H35B), C31P(H31A,H31B), C33P(H33A,H33B), C29P(H29A,
 H29B), C21P(H21A,H21B), C25P(H25A,H25B), C27P(H27A,H27B)
6.b Aromatic/amide H refined with riding coordinates:
 C15P(H15P), C10P(H10P), C20P(H20P), C5P(H5P), C3S(H3S), C2S(H2S), C5S(H5S),
 C6S(H6S), C4S(H4S), C1S(H1S), C9S(H9S), C8S(H8S), C10S(H10S)
6.c Idealised Me refined as rotating group:
 C32P(H32A,H32B,H32C), C34P(H34A,H34B,H34C), C28P(H28A,H28B,H28C), C24P(H24A,
 H24B,H24C), C30P(H30A,H30B,H30C), C26P(H26A,H26B,H26C), C22P(H22A,H22B,H22C),
 C36P(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'