Crystallographic and spectroscopic characterization of a mixed actinide-lanthanide carbide cluster stabilized inside an I<sub>h</sub>(7)-C<sub>80</sub> fullerene cage.
Li, Xiaomeng; Yao, Yang-Rong; Yang, Wei; Zhuang, Jiaxin; Echegoyen, Luis; Chen, Ning; Chemical communications (Cambridge, England) 56 (2020) 3867–3870; doi:10.1039/d0cc00133c

data_7126077
_publ_section_title
;
 Crystallographic and spectroscopic characterization of a mixed
 actinide-lanthanide carbide cluster stabilized inside an
 I<sub>h</sub>(7)-C<sub>80</sub> fullerene cage.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3867
_journal_page_last               3870
_journal_paper_doi               10.1039/d0cc00133c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C81 Sc1.75 U0.88, 4(C3 H3), C36 H44 N4 Ni'
_chemical_formula_sum            'C129 H56 N4 Ni Sc1.75 U0.88'
_chemical_formula_weight         2007.91
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2486(5)
_cell_length_b                   15.0232(3)
_cell_length_c                   39.5120(8)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.26
_cell_volume                     14921.8(5)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker MX300-HE CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77491
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            81652
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.707
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_min         1.722
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1765 before and 0.1064 after correction. The Ratio of minimum to maximum transmission is 0.5144. 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    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             8028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         14620
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+193.9480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12351
_reflns_number_total             14620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00133c2.cif
_cod_data_source_block           sc2uc81
_cod_depositor_comments          'Adding full bibliography for 7126077.cif.'
_cod_database_code               7126077
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.801
_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. Uiso/Uaniso restraints and constraints
U1 \\sim Sc1 \\sim Sc2 \\sim U2 \\sim Sc3 \\sim Sc4 \\sim U3 \\sim Sc5 \\sim
Sc6 \\sim U4 \\sim Sc7 \\sim Sc8: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within
2A with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Sc1) \\sim Ueq, Uanis(C31P) \\sim Ueq, Uanis(Sc3) \\sim Ueq, Uanis(C4P)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 2*[Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+
 Sof(C10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+
 Sof(C18)+Sof(C19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+Sof(C25)+
 Sof(C26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+Sof(C33)+
 Sof(C34)+Sof(C35)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+Sof(C41)+
 Sof(C42)+Sof(C43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+
 Sof(C50)+Sof(C51)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+Sof(C57)+
 Sof(C58)+Sof(C59)+Sof(C60)+Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+Sof(C65)+
 Sof(C66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(C72)+Sof(C73)+
 Sof(C74)+Sof(C75)+Sof(C76)+Sof(C77)+Sof(C78)+Sof(C79)+Sof(C80)+Sof(C81)+
 Sof(C10S)+Sof(H10S)+Sof(C11S)+Sof(H11S)+Sof(C12S)+Sof(H12S)+Sof(C7S)+Sof(H7S)+
 Sof(C8S)+Sof(H8S)+Sof(C9S)+Sof(H9S)+Sof(Ni1P)+Sof(N1P)+Sof(N2P)+Sof(N3P)+
 Sof(N4P)+Sof(C1P)+Sof(C2P)+Sof(C3P)+Sof(C4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+
 Sof(C7P)+Sof(C8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(C12P)+Sof(C13P)+
 Sof(C14P)+Sof(C15P)+Sof(H15P)+Sof(C16P)+Sof(C17P)+Sof(C18P)+Sof(C19P)+
 Sof(C20P)+Sof(H20P)+Sof(C21P)+Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+
 Sof(H22B)+Sof(H22C)+Sof(C23P)+Sof(H23A)+Sof(H23B)+Sof(C24P)+Sof(H24A)+
 Sof(H24B)+Sof(H24C)+Sof(C25P)+Sof(H25A)+Sof(H25B)+Sof(C26P)+Sof(H26A)+
 Sof(H26B)+Sof(H26C)+Sof(C27P)+Sof(H27A)+Sof(H27B)+Sof(C28P)+Sof(H28A)+
 Sof(H28B)+Sof(H28C)+Sof(C29P)+Sof(H29A)+Sof(H29B)+Sof(C30P)+Sof(H30A)+
 Sof(H30B)+Sof(H30C)+Sof(C31P)+Sof(H31A)+Sof(H31B)+Sof(C32P)+Sof(H32A)+
 Sof(H32B)+Sof(H32C)+Sof(C33P)+Sof(H33A)+Sof(H33B)+Sof(C34P)+Sof(H34A)+
 Sof(H34B)+Sof(H34C)+Sof(C35P)+Sof(H35A)+Sof(H35B)+Sof(C36P)+Sof(H36A)+
 Sof(H36B)+Sof(H36C)+Sof(C1S)+Sof(H1S)+Sof(C2S)+Sof(H2S)+Sof(C3S)+Sof(H3S)+
 Sof(C4S)+Sof(H4S)+Sof(C5S)+Sof(H5S)+Sof(C6S)+Sof(H6S)+Sof(Q1)+Sof(Q2)+Sof(Q3)+
 Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+
 Sof(Q13)+Sof(Q14)+Sof(Q15)+Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)]+3*
 [Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+
 Sof(C10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+
 Sof(C18)+Sof(C19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+Sof(C25)+
 Sof(C26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+Sof(C33)+
 Sof(C34)+Sof(C35)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+Sof(C41)+
 Sof(C42)+Sof(C43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+
 Sof(C50)+Sof(C51)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+Sof(C57)+
 Sof(C58)+Sof(C59)+Sof(C60)+Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+Sof(C65)+
 Sof(C66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(C72)+Sof(C73)+
 Sof(C74)+Sof(C75)+Sof(C76)+Sof(C77)+Sof(C78)+Sof(C79)+Sof(C80)+Sof(C81)+
 Sof(C10S)+Sof(H10S)+Sof(C11S)+Sof(H11S)+Sof(C12S)+Sof(H12S)+Sof(C7S)+Sof(H7S)+
 Sof(C8S)+Sof(H8S)+Sof(C9S)+Sof(H9S)+Sof(Ni1P)+Sof(N1P)+Sof(N2P)+Sof(N3P)+
 Sof(N4P)+Sof(C1P)+Sof(C2P)+Sof(C3P)+Sof(C4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+
 Sof(C7P)+Sof(C8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(C12P)+Sof(C13P)+
 Sof(C14P)+Sof(C15P)+Sof(H15P)+Sof(C16P)+Sof(C17P)+Sof(C18P)+Sof(C19P)+
 Sof(C20P)+Sof(H20P)+Sof(C21P)+Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+
 Sof(H22B)+Sof(H22C)+Sof(C23P)+Sof(H23A)+Sof(H23B)+Sof(C24P)+Sof(H24A)+
 Sof(H24B)+Sof(H24C)+Sof(C25P)+Sof(H25A)+Sof(H25B)+Sof(C26P)+Sof(H26A)+
 Sof(H26B)+Sof(H26C)+Sof(C27P)+Sof(H27A)+Sof(H27B)+Sof(C28P)+Sof(H28A)+
 Sof(H28B)+Sof(H28C)+Sof(C29P)+Sof(H29A)+Sof(H29B)+Sof(C30P)+Sof(H30A)+
 Sof(H30B)+Sof(H30C)+Sof(C31P)+Sof(H31A)+Sof(H31B)+Sof(C32P)+Sof(H32A)+
 Sof(H32B)+Sof(H32C)+Sof(C33P)+Sof(H33A)+Sof(H33B)+Sof(C34P)+Sof(H34A)+
 Sof(H34B)+Sof(H34C)+Sof(C35P)+Sof(H35A)+Sof(H35B)+Sof(C36P)+Sof(H36A)+
 Sof(H36B)+Sof(H36C)+Sof(C1S)+Sof(H1S)+Sof(C2S)+Sof(H2S)+Sof(C3S)+Sof(H3S)+
 Sof(C4S)+Sof(H4S)+Sof(C5S)+Sof(H5S)+Sof(C6S)+Sof(H6S)+Sof(Q1)+Sof(Q2)+Sof(Q3)+
 Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+
 Sof(Q13)+Sof(Q14)+Sof(Q15)+Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)]+4*
 [Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+
 Sof(C10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+
 Sof(C18)+Sof(C19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+Sof(C25)+
 Sof(C26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+Sof(C33)+
 Sof(C34)+Sof(C35)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+Sof(C41)+
 Sof(C42)+Sof(C43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+
 Sof(C50)+Sof(C51)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+Sof(C57)+
 Sof(C58)+Sof(C59)+Sof(C60)+Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+Sof(C65)+
 Sof(C66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(C72)+Sof(C73)+
 Sof(C74)+Sof(C75)+Sof(C76)+Sof(C77)+Sof(C78)+Sof(C79)+Sof(C80)+Sof(C81)+
 Sof(C10S)+Sof(H10S)+Sof(C11S)+Sof(H11S)+Sof(C12S)+Sof(H12S)+Sof(C7S)+Sof(H7S)+
 Sof(C8S)+Sof(H8S)+Sof(C9S)+Sof(H9S)+Sof(Ni1P)+Sof(N1P)+Sof(N2P)+Sof(N3P)+
 Sof(N4P)+Sof(C1P)+Sof(C2P)+Sof(C3P)+Sof(C4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+
 Sof(C7P)+Sof(C8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(C12P)+Sof(C13P)+
 Sof(C14P)+Sof(C15P)+Sof(H15P)+Sof(C16P)+Sof(C17P)+Sof(C18P)+Sof(C19P)+
 Sof(C20P)+Sof(H20P)+Sof(C21P)+Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+
 Sof(H22B)+Sof(H22C)+Sof(C23P)+Sof(H23A)+Sof(H23B)+Sof(C24P)+Sof(H24A)+
 Sof(H24B)+Sof(H24C)+Sof(C25P)+Sof(H25A)+Sof(H25B)+Sof(C26P)+Sof(H26A)+
 Sof(H26B)+Sof(H26C)+Sof(C27P)+Sof(H27A)+Sof(H27B)+Sof(C28P)+Sof(H28A)+
 Sof(H28B)+Sof(H28C)+Sof(C29P)+Sof(H29A)+Sof(H29B)+Sof(C30P)+Sof(H30A)+
 Sof(H30B)+Sof(H30C)+Sof(C31P)+Sof(H31A)+Sof(H31B)+Sof(C32P)+Sof(H32A)+
 Sof(H32B)+Sof(H32C)+Sof(C33P)+Sof(H33A)+Sof(H33B)+Sof(C34P)+Sof(H34A)+
 Sof(H34B)+Sof(H34C)+Sof(C35P)+Sof(H35A)+Sof(H35B)+Sof(C36P)+Sof(H36A)+
 Sof(H36B)+Sof(H36C)+Sof(C1S)+Sof(H1S)+Sof(C2S)+Sof(H2S)+Sof(C3S)+Sof(H3S)+
 Sof(C4S)+Sof(H4S)+Sof(C5S)+Sof(H5S)+Sof(C6S)+Sof(H6S)+Sof(Q1)+Sof(Q2)+Sof(Q3)+
 Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+
 Sof(Q13)+Sof(Q14)+Sof(Q15)+Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)]+5*
 [Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+
 Sof(C10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+
 Sof(C18)+Sof(C19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+Sof(C25)+
 Sof(C26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+Sof(C33)+
 Sof(C34)+Sof(C35)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+Sof(C41)+
 Sof(C42)+Sof(C43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+
 Sof(C50)+Sof(C51)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+Sof(C57)+
 Sof(C58)+Sof(C59)+Sof(C60)+Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+Sof(C65)+
 Sof(C66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(C72)+Sof(C73)+
 Sof(C74)+Sof(C75)+Sof(C76)+Sof(C77)+Sof(C78)+Sof(C79)+Sof(C80)+Sof(C81)+
 Sof(C10S)+Sof(H10S)+Sof(C11S)+Sof(H11S)+Sof(C12S)+Sof(H12S)+Sof(C7S)+Sof(H7S)+
 Sof(C8S)+Sof(H8S)+Sof(C9S)+Sof(H9S)+Sof(Ni1P)+Sof(N1P)+Sof(N2P)+Sof(N3P)+
 Sof(N4P)+Sof(C1P)+Sof(C2P)+Sof(C3P)+Sof(C4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+
 Sof(C7P)+Sof(C8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(C12P)+Sof(C13P)+
 Sof(C14P)+Sof(C15P)+Sof(H15P)+Sof(C16P)+Sof(C17P)+Sof(C18P)+Sof(C19P)+
 Sof(C20P)+Sof(H20P)+Sof(C21P)+Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+
 Sof(H22B)+Sof(H22C)+Sof(C23P)+Sof(H23A)+Sof(H23B)+Sof(C24P)+Sof(H24A)+
 Sof(H24B)+Sof(H24C)+Sof(C25P)+Sof(H25A)+Sof(H25B)+Sof(C26P)+Sof(H26A)+
 Sof(H26B)+Sof(H26C)+Sof(C27P)+Sof(H27A)+Sof(H27B)+Sof(C28P)+Sof(H28A)+
 Sof(H28B)+Sof(H28C)+Sof(C29P)+Sof(H29A)+Sof(H29B)+Sof(C30P)+Sof(H30A)+
 Sof(H30B)+Sof(H30C)+Sof(C31P)+Sof(H31A)+Sof(H31B)+Sof(C32P)+Sof(H32A)+
 Sof(H32B)+Sof(H32C)+Sof(C33P)+Sof(H33A)+Sof(H33B)+Sof(C34P)+Sof(H34A)+
 Sof(H34B)+Sof(H34C)+Sof(C35P)+Sof(H35A)+Sof(H35B)+Sof(C36P)+Sof(H36A)+
 Sof(H36B)+Sof(H36C)+Sof(C1S)+Sof(H1S)+Sof(C2S)+Sof(H2S)+Sof(C3S)+Sof(H3S)+
 Sof(C4S)+Sof(H4S)+Sof(C5S)+Sof(H5S)+Sof(C6S)+Sof(H6S)+Sof(Q1)+Sof(Q2)+Sof(Q3)+
 Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+
 Sof(Q13)+Sof(Q14)+Sof(Q15)+Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)]=
 0.000001 with esd of 1
 Sof(U1)=Sof(Sc1)=Sof(Sc2)=FVAR(1)
 Sof(U4)=Sof(Sc7)=Sof(Sc8)=FVAR(2)
 Sof(U2)=Sof(Sc3)=Sof(Sc4)=FVAR(3)
 Sof(U3)=Sof(Sc5)=Sof(Sc6)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C21P(H21A,H21B), C23P(H23A,H23B), C25P(H25A,H25B), C27P(H27A,H27B), C29P(H29A,
 H29B), C31P(H31A,H31B), C33P(H33A,H33B), C35P(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C10S(H10S), C11S(H11S), C12S(H12S), C7S(H7S), C8S(H8S), C9S(H9S), C5P(H5P),
 C10P(H10P), C15P(H15P), C20P(H20P), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S),
 C5S(H5S), C6S(H6S)
4.c Idealised Me refined as rotating group:
 C22P(H22A,H22B,H22C), C24P(H24A,H24B,H24C), C26P(H26A,H26B,H26C), C28P(H28A,
 H28B,H28C), C30P(H30A,H30B,H30C), C32P(H32A,H32B,H32C), C34P(H34A,H34B,H34C),
 C36P(H36A,H36B,H36C)
;
_shelx_res_checksum              62102
_olex2_submission_special_instructions 'No special instructions were received'