Influence of neutral auxiliary ligands on crystal structure and magnetic behaviour of new [MnII2MnIII2] clusters supported by p-adamantylcalix[4]arene
Ovsyannikov, Alexander S.; Strelnikova, Iuliia V.; Samigullina, Aida I.; Islamov, Daut R.; Cherosov, Mikhail A.; Batulin, Ruslan G.; Kiiamov, Airat G.; Gubaidullin, Aidar T.; Dorovatovskii, Pavel V.; Solovieva, Svetlana E.; Antipin, Igor S.; New Journal of Chemistry 48 (2024) 203–215; doi:10.1039/D3NJ04809H

data_7062889
_publ_section_title
;
 Influence of neutral auxiliary ligands on crystal structure and magnetic
 behaviour of new [MnII2MnIII2] clusters supported by
 p-adamantylcalix[4]arene
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              203
_journal_page_last               215
_journal_paper_doi               10.1039/D3NJ04809H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '1(C160 H168 Mn4 N4 O10)'
_chemical_formula_sum            'C160 H168 Mn4 N4 O10'
_chemical_formula_weight         2526.73
_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
_audit_creation_date             2023-11-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.162(3)
_cell_length_b                   27.089(5)
_cell_length_c                   23.389(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.972
_cell_measurement_theta_min      2.072
_cell_volume                     8287(3)
_computing_data_collection       'XDS (Kabsh, 2010)'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7927
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55344
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        28.400
_diffrn_reflns_theta_max         30.972
_diffrn_reflns_theta_min         2.072
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         18416
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1336
_refine_ls_shift/su_max          1.744
_refine_ls_shift/su_mean         0.065
_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          0.3694
_refine_ls_wR_factor_ref         0.4144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8843
_reflns_number_total             18416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04809h2.cif
_cod_data_source_block           azv181fin
_cod_depositor_comments
'Adding full bibliography for 7062886--7062889.cif.'
_cod_database_code               7062889
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Restrained distances
 O5B-H5B
 0.9 with sigma of 0.02
 O5A-H5A
 0.9 with sigma of 0.02
 O2B-C14B \\sim O2A-C14A \\sim O1B-C7B \\sim O1A-C7A \\sim O4B-C28B \\sim
O4A-C28A \\sim O3A-C21A ~
 O3B-C21B
 with sigma of 0.02
 Mn1B-O2B \\sim Mn1A-O2A
 with sigma of 0.02
 Mn1B-O1B \\sim Mn1A-O1A
 with sigma of 0.02
 Mn1B-O3B \\sim Mn1A-O3A
 with sigma of 0.02
 Mn1B-O4B \\sim Mn1A-O4A
 with sigma of 0.02
 Mn1B-O5B \\sim Mn1A-O5A
 with sigma of 0.02
 O5B-Mn2B \\sim O5A-Mn2A
 with sigma of 0.02
 O2B-Mn2B \\sim O2A-Mn2A
 with sigma of 0.02
 C12B-C13B \\sim C12A-C13A
 with sigma of 0.02
 C13B-C14B \\sim C13A-C14A
 with sigma of 0.02
 C13B-C15B \\sim C13A-C15A
 with sigma of 0.02
 C17B-C18B \\sim C17A-C18A
 with sigma of 0.02
 C18B-C19B \\sim C18A-C19A
 with sigma of 0.02
 C19B-C20B \\sim C19A-C20A
 with sigma of 0.02
 C20B-C21B \\sim C20A-C21A
 with sigma of 0.02
 C20A-C22A \\sim C20B-C22B
 with sigma of 0.02
 C22B-C23B \\sim C22A-C23A
 with sigma of 0.02
 C23B-C24B \\sim C23A-C24A
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 C25B-C26B \\sim C25A-C26A
 with sigma of 0.02
 C26B-C27B \\sim C26A-C27A
 with sigma of 0.02
 C27B-C28B \\sim C27A-C28A
 with sigma of 0.02
 C28A-C23A \\sim C28B-C23B
 with sigma of 0.02
 C27B-C1B \\sim C27A-C1A
 with sigma of 0.02
 C1B-C2B \\sim C1A-C2A
 with sigma of 0.02
 C2B-C3B \\sim C2A-C3A
 with sigma of 0.02
 C5B-C6B \\sim C5A-C6A
 with sigma of 0.02
 C6B-C7B \\sim C6A-C7A
 with sigma of 0.02
 C7A-C2A \\sim C7B-C2B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C11B-C12B \\sim C11A-C12A
 with sigma of 0.02
 C6B-C8B \\sim C6A-C8A
 with sigma of 0.02
 C3B-C4B \\sim C3A-C4A
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C4B-C31B \\sim C4A-C31A
 with sigma of 0.02
 C31B-C32B \\sim C31A-C34A
 with sigma of 0.02
 C31B-C33B \\sim C31A-C32A
 with sigma of 0.02
 C31B-C34B \\sim C31A-C33A
 with sigma of 0.02
 C32B-C35B \\sim C34A-C37A \\sim C34B-C39B \\sim C33A-C39A \\sim C32A-C35A
\\sim C33B-C37B
 with sigma of 0.02
 C40B-C35B \\sim C37A-C38A
 with sigma of 0.02
 C37A-C36A \\sim C35B-C36B
 with sigma of 0.02
 C36A-C35A \\sim C36B-C37B
 with sigma of 0.02
 C37B-C38B \\sim C35A-C40A
 with sigma of 0.02
 C38B-C39B \\sim C40A-C39A
 with sigma of 0.02
 C11B-C41B \\sim C11A-C41A
 with sigma of 0.02
 C41B-C42B \\sim C41A-C42A
 with sigma of 0.02
 C41B-C43B \\sim C41A-C43A
 with sigma of 0.02
 C41B-C44B \\sim C41A-C44A
 with sigma of 0.02
 C47B-C48B \\sim C47A-C48A
 with sigma of 0.02
 C48B-C49B \\sim C48A-C49A
 with sigma of 0.02
 C49B-C50B \\sim C49A-C50A
 with sigma of 0.02
 C42B-C45B \\sim C42A-C45A \\sim C44A-C49A \\sim C44B-C49B \\sim C43A-C47A
\\sim C43B-C47B
 with sigma of 0.02
 C46B-C47B \\sim C46A-C47A
 with sigma of 0.02
 C45B-C46B \\sim C45A-C46A
 with sigma of 0.02
 C15B-C16B \\sim C15A-C16A
 with sigma of 0.02
 C16B-C17B \\sim C16A-C17A
 with sigma of 0.02
 C21A-C16A \\sim C21B-C16B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 C8B-C9B \\sim C8A-C9A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(C58A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C51B) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C53B) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C56B) \\sim Ueq,
Uanis(C55B) \\sim Ueq, Uanis(C57B) \\sim Ueq, Uanis(C58B) \\sim Ueq,
Uanis(C52B) \\sim Ueq, Uanis(C59B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C73B) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq,
Uanis(C76B) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(C83B) \\sim Ueq,
Uanis(C77B) \\sim Ueq, Uanis(C81B) \\sim Ueq, Uanis(C82B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(N72B) \\sim Ueq, Uanis(C73A) \\sim Ueq,
Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C78A) \\sim Ueq,
Uanis(C82A) \\sim Ueq, Uanis(N71A) \\sim Ueq, Uanis(C78B) \\sim Ueq,
Uanis(C79B) \\sim Ueq, Uanis(N73B) \\sim Ueq, Uanis(C77A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C81A) \\sim Ueq,
Uanis(N72A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq,
Uanis(C76A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C83A) \\sim Ueq,
Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C82A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(N71A) \\sim Ueq, Uanis(C73B) \\sim Ueq,
Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(C76B) \\sim Ueq,
Uanis(C72B) \\sim Ueq, Uanis(C83B) \\sim Ueq, Uanis(C81B) \\sim Ueq,
Uanis(C82B) \\sim Ueq, Uanis(N72B) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C81A) \\sim Ueq, Uanis(N72A) \\sim Ueq, Uanis(C77B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(C78B) \\sim Ueq, Uanis(C79B) \\sim Ueq,
Uanis(N73B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C65A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C62B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C63B) \\sim Ueq,
Uanis(C67B) \\sim Ueq, Uanis(C66B) \\sim Ueq, Uanis(C68B) \\sim Ueq,
Uanis(C65B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C69B) \\sim Ueq,
Uanis(C64B) \\sim Ueq, Uanis(C64A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4B) = Uanis(O4A) = Uanis(O3B) = Uanis(O3A) = Uanis(O5B) = Uanis(O5A) =
Uanis(O2B) = Uanis(O2A) = Uanis(O1A) = Uanis(O1B)
Uanis(Mn1B) = Uanis(Mn1A) = Uanis(Mn2B) = Uanis(Mn2A)
Uanis(C32A) = Uanis(C35A) = Uanis(C31A) = Uanis(C33A) = Uanis(C34A) =
Uanis(C40A) = Uanis(C36A) = Uanis(C39A) = Uanis(C38A) = Uanis(C37A) =
Uanis(C36B) = Uanis(C35B) = Uanis(C32B) = Uanis(C40B) = Uanis(C37B) =
Uanis(C38B) = Uanis(C39B) = Uanis(C33B) = Uanis(C31B) = Uanis(C34B)
Uanis(C43A) = Uanis(C47A) = Uanis(C45A) = Uanis(C41A) = Uanis(C44A) =
Uanis(C46A) = Uanis(C42A) = Uanis(C49A) = Uanis(C48A) = Uanis(C50A) =
Uanis(C42B) = Uanis(C43B) = Uanis(C41B) = Uanis(C46B) = Uanis(C47B) =
Uanis(C48B) = Uanis(C49B) = Uanis(C50B) = Uanis(C44B) = Uanis(C45B)
Uanis(C51A) = Uanis(C52A) = Uanis(C56A) = Uanis(C55A) = Uanis(C60A) =
Uanis(C59A) = Uanis(C58A) = Uanis(C53A) = Uanis(C54A) = Uanis(C57A) =
Uanis(C51B) = Uanis(C54B) = Uanis(C53B) = Uanis(C60B) = Uanis(C56B) =
Uanis(C55B) = Uanis(C57B) = Uanis(C58B) = Uanis(C52B) = Uanis(C59B)
Uanis(C26A) = Uanis(C24A) = Uanis(C25A) = Uanis(C26B) = Uanis(C25B) =
Uanis(C24B) = Uanis(C28A) = Uanis(C27A) = Uanis(C23A) = Uanis(C1B) =
Uanis(C27B) = Uanis(C23B) = Uanis(C28B) = Uanis(C5A) = Uanis(C3A) = Uanis(C6A)
= Uanis(C2A) = Uanis(C4A) = Uanis(C1A) = Uanis(C6B) = Uanis(C5B) = Uanis(C4B) =
Uanis(C3B) = Uanis(C2B) = Uanis(C7A) = Uanis(C7B) = Uanis(C8A) = Uanis(C8B) =
Uanis(C10A) = Uanis(C12A) = Uanis(C11A) = Uanis(C12B) = Uanis(C10B) =
Uanis(C11B) = Uanis(C9A) = Uanis(C9B) = Uanis(C16A) = Uanis(C21A) = Uanis(C14A)
= Uanis(C13A) = Uanis(C15A) = Uanis(C16B) = Uanis(C21B) = Uanis(C15B) =
Uanis(C13B) = Uanis(C14B) = Uanis(C17B) = Uanis(C17A) = Uanis(C20A) =
Uanis(C19A) = Uanis(C18A) = Uanis(C20B) = Uanis(C19B) = Uanis(C18B) =
Uanis(C22A) = Uanis(C22B)
Uanis(C73B) = Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C72B) =
Uanis(C83B) = Uanis(C77B) = Uanis(C81B) = Uanis(C82B) = Uanis(C80B) =
Uanis(C78B) = Uanis(C79B) = Uanis(N72B) = Uanis(N73B) = Uanis(C73A) =
Uanis(C74A) = Uanis(C75A) = Uanis(C76A) = Uanis(C72A) = Uanis(C83A) =
Uanis(C77A) = Uanis(C78A) = Uanis(C82A) = Uanis(C79A) = Uanis(C80A) =
Uanis(N71A) = Uanis(N72A) = Uanis(C81A)
Uanis(C73A) = Uanis(C74A) = Uanis(C75A) = Uanis(C76A) = Uanis(C72A) =
Uanis(C83A) = Uanis(C77A) = Uanis(C78A) = Uanis(C82A) = Uanis(C79A) =
Uanis(C80A) = Uanis(C81A) = Uanis(N71A) = Uanis(N72A) = Uanis(C73B) =
Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C72B) = Uanis(C83B) =
Uanis(C77B) = Uanis(C81B) = Uanis(C82B) = Uanis(C80B) = Uanis(C78B) =
Uanis(N72B) = Uanis(N73B) = Uanis(C79B)
Uanis(C69A) = Uanis(C68A) = Uanis(C67A) = Uanis(C63A) = Uanis(C61A) =
Uanis(C62A) = Uanis(C65A) = Uanis(C70A) = Uanis(C64A) = Uanis(C66A) =
Uanis(C62B) = Uanis(C61B) = Uanis(C63B) = Uanis(C67B) = Uanis(C66B) =
Uanis(C68B) = Uanis(C65B) = Uanis(C70B) = Uanis(C69B) = Uanis(C64B)
3. Others
 Sof(O2B)=Sof(Mn1B)=Sof(O3B)=Sof(O4B)=Sof(O1B)=Sof(Mn2B)=Sof(O5B)=Sof(C6B)=
 Sof(C5B)=Sof(H5BA)=Sof(C4B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(C7B)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C27B)=Sof(C26B)=Sof(H26B)=
 Sof(C25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(C28B)=Sof(C22B)=Sof(H22C)=
 Sof(H22D)=Sof(C20B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(C17B)=Sof(H17B)=
 Sof(C16B)=Sof(C21B)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C13B)=Sof(C12B)=
 Sof(H12B)=Sof(C14B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(C42B)=Sof(H42C)=
 Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C41B)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=
 Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(C45B)=
 Sof(H45B)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C35B)=Sof(H35B)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C37B)=Sof(H37B)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39B)=Sof(C33B)=Sof(H33C)=
 Sof(H33D)=Sof(C31B)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C62B)=Sof(H62C)=
 Sof(H62D)=Sof(C61B)=Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C67B)=Sof(H67B)=
 Sof(C66B)=Sof(H66C)=Sof(H66D)=Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(C65B)=
 Sof(H65B)=Sof(C70B)=Sof(H70C)=Sof(H70D)=Sof(C69B)=Sof(H69B)=Sof(C64B)=
 Sof(H64C)=Sof(H64D)=Sof(C51B)=Sof(C54B)=Sof(H54C)=Sof(H54D)=Sof(C53B)=
 Sof(H53C)=Sof(H53D)=Sof(C60B)=Sof(H60B)=Sof(C56B)=Sof(H56B)=Sof(H56C)=
 Sof(C55B)=Sof(H55C)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58B)=
 Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C73A)=
 Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(C76A)=Sof(C72A)=Sof(H72A)=
 Sof(C83A)=Sof(H83A)=Sof(C77A)=Sof(C78A)=Sof(C82A)=Sof(H82A)=Sof(C79A)=
 Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(N71A)=Sof(N72A)=Sof(H5B)=
 1-FVAR(1)
 Sof(Mn2A)=Sof(Mn1A)=Sof(O3A)=Sof(O1A)=Sof(O2A)=Sof(O5A)=Sof(O4A)=Sof(C16A)=
 Sof(C21A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(C14A)=Sof(C7A)=Sof(C20A)=
 Sof(C13A)=Sof(C19A)=Sof(H19A)=Sof(C5A)=Sof(H5AA)=Sof(C17A)=Sof(H17A)=Sof(C28A)=
 Sof(C3A)=Sof(H3A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C6A)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(C2A)=Sof(C27A)=Sof(C4A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C10A)=Sof(H10A)=Sof(C26A)=Sof(H26A)=Sof(C18A)=
 Sof(C23A)=Sof(C12A)=Sof(H12A)=Sof(C24A)=Sof(H24A)=Sof(C35A)=Sof(H35A)=
 Sof(C31A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C11A)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(C25A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C47A)=Sof(H47A)=Sof(C45A)=
 Sof(H45A)=Sof(C41A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(C37A)=Sof(H37A)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C49A)=Sof(H49A)=Sof(C48A)=
 Sof(H48A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C69A)=Sof(H69A)=Sof(C68A)=
 Sof(H68A)=Sof(H68B)=Sof(C67A)=Sof(H67A)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C65A)=Sof(H65A)=Sof(C70A)=
 Sof(H70A)=Sof(H70B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C66A)=Sof(H66A)=
 Sof(H66B)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C56A)=Sof(H56A)=
 Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(C58A)=Sof(H58A)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(C54A)=
 Sof(H54A)=Sof(H54B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C73B)=Sof(H73B)=
 Sof(C74B)=Sof(H74B)=Sof(C75B)=Sof(C76B)=Sof(C72B)=Sof(H72B)=Sof(C83B)=
 Sof(H83B)=Sof(C77B)=Sof(C81B)=Sof(C82B)=Sof(H82B)=Sof(C80B)=Sof(H80B)=
 Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(H79B)=Sof(N72B)=Sof(N73B)=Sof(H5A)=FVAR(1)
4.a Free rotating group:
 C69A(C68A,C67A,C63A,C61A,C62A,C65A,C70A,C64A,C66A), C62B(C61B,C63B,C67B,C66B,
 C68B,C65B,C70B,C69B,C64B), C51A(C52A,C56A,C55A,C60A,C59A,C58A,C53A,C54A,C57A),
 C51B(C54B,C53B,C60B,C56B,C55B,C57B,C58B,C52B,C59B), C73B(C74B,C75B,C76B,C72B,
 C83B,C77B,C81B,C82B,C80B,C78B,C79B,N72B,N73B), C73A(C74A,C75A,C76A,C72A,C83A,
 C77A,C78A,C82A,C79A,C80A,C81A,N71A,N72A,H5A,H5B)
4.b Ternary CH refined with riding coordinates:
 C35A(H35A), C47A(H47A), C45A(H45A), C39A(H39A), C37A(H37A), C49A(H49A),
 C47B(H47B), C49B(H49B), C45B(H45B), C35B(H35B), C37B(H37B), C39B(H39B),
 C69A(H69A), C67A(H67A), C65A(H65A), C67B(H67B), C65B(H65B), C69B(H69B),
 C56A(H56A), C60A(H60A), C58A(H58A), C60B(H60B), C55B(H55C), C58B(H58B)
4.c Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C15A(H15A,H15B), C22A(H22A,H22B), C1A(H1AA,H1AB), C32A(H32A,
 H32B), C33A(H33A,H33B), C34A(H34A,H34B), C40A(H40A,H40B), C43A(H43A,H43B),
 C36A(H36A,H36B), C38A(H38A,H38B), C44A(H44A,H44B), C46A(H46A,H46B), C42A(H42A,
 H42B), C50A(H50A,H50B), C8B(H8BA,H8BB), C1B(H1BA,H1BB), C22B(H22C,H22D),
 C15B(H15C,H15D), C42B(H42C,H42D), C43B(H43C,H43D), C46B(H46C,H46D), C50B(H50C,
 H50D), C44B(H44C,H44D), C36B(H36C,H36D), C32B(H32C,H32D), C40B(H40C,H40D),
 C38B(H38C,H38D), C33B(H33C,H33D), C34B(H34C,H34D), C68A(H68A,H68B), C63A(H63A,
 H63B), C62A(H62A,H62B), C70A(H70A,H70B), C64A(H64A,H64B), C66A(H66A,H66B),
 C62B(H62C,H62D), C63B(H63C,H63D), C66B(H66C,H66D), C68B(H68C,H68D), C70B(H70C,
 H70D), C64B(H64C,H64D), C52A(H52A,H52B), C55A(H55A,H55B), C59A(H59A,H59B),
 C53A(H53A,H53B), C54A(H54A,H54B), C57A(H57A,H57B), C54B(H54C,H54D), C53B(H53C,
 H53D), C56B(H56B,H56C), C57B(H57C,H57D), C52B(H52C,H52D), C59B(H59C,H59D)
4.d Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C5A(H5AA), C17A(H17A), C3A(H3A), C10A(H10A), C26A(H26A),
 C12A(H12A), C24A(H24A), C48A(H48A), C5B(H5BA), C3B(H3B), C26B(H26B),
 C24B(H24B), C19B(H19B), C17B(H17B), C12B(H12B), C10B(H10B), C48B(H48B),
 C73B(H73B), C74B(H74B), C72B(H72B), C83B(H83B), C82B(H82B), C80B(H80B),
 C78B(H78B), C79B(H79B), C73A(H73A), C74A(H74A), C72A(H72A), C83A(H83A),
 C82A(H82A), C79A(H79A), C80A(H80A), C81A(H81A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39821
_shelx_hkl_checksum              44574
_shelx_fab_checksum              58076
_olex2_submission_special_instructions 'No special instructions were received'