Shape-adaptive single-molecule magnetism and hysteresis up to 14 K in oxide clusterfullerenes Dy2O@C72 and Dy2O@C74 with fused pentagon pairs and flexible Dy‒(μ2-O)‒Dy angle
Velkos, Georgios; Yang, Wei; Yao, Yang-Rong; Sudarkova, Svetlana M.; Liu, XinYe; Büchner, Bernd; Avdoshenko, Stanislav M.; Chen, Ning; Popov, Alexey A.; Chemical Science 11 (2020) 4766–4772; doi:10.1039/D0SC00624F

data_1557827
_publ_section_title
;
 Shape-adaptive single-molecule magnetism and hysteresis up to 14 K in
 oxide clusterfullerenes Dy2O@C72 and Dy2O@C74 with fused pentagon pairs
 and flexible Dy--(\m2-O)--Dy angle
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4766
_journal_page_last               4772
_journal_paper_doi               10.1039/D0SC00624F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C74 Dy2 O, C36 H44 N4 Ni, C6 H6, C S2'
_chemical_formula_sum            'C117 H50 Dy2 N4 Ni O S2'
_chemical_formula_weight         1975.44
_chemical_name_systematic        Dy2O@C2(13333)-C74
_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             2018-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-12-27 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.775(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.914(2)
_cell_length_b                   16.589(2)
_cell_length_c                   25.753(3)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.48
_cell_measurement_theta_min      2.68
_cell_volume                     7327.5(15)
_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      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0665
_diffrn_reflns_av_unetI/netI     0.0889
_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       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59445
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        63.933
_diffrn_reflns_theta_max         63.933
_diffrn_reflns_theta_min         2.576
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.100
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.219
_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    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL dy2oc74_a.res in P2(1)/c
CELL   17.9140   16.5890   25.7530     90.00    106.78     90.00
SPGR P21/c
C101 0.925 0.499 0.003 !       4.66 eA-3
C102 0.979 0.484 0.052 !       4.50 eA-3
C103 0.050 0.487 0.048 !       4.26 eA-3
Q104 0.912 0.543 0.447 !       2.33 eA-3
Q105 0.201 0.020 0.149 !       2.03 eA-3
Q106 0.885 0.566 0.289 !       1.98 eA-3
Q107 0.453 0.097 0.204 !       1.88 eA-3
Q108 0.751 0.034 0.586 !       1.82 eA-3
Q109 0.179 0.074 0.359 !       1.81 eA-3
Q110 0.501 0.012 0.570 !       1.81 eA-3
Q111 0.614 0.031 0.556 !       1.80 eA-3
Q112 0.845 0.340 0.251 !       1.62 eA-3
Q113 0.907 0.974 0.712 !       1.61 eA-3
Q114 0.434 0.092 0.429 !       1.57 eA-3
Q115 0.408 0.046 0.695 !       1.55 eA-3
Q116 0.408 0.517 0.665 !       1.52 eA-3
Q117 0.103 0.549 0.703 !       1.50 eA-3
Q118 0.293 0.175 0.370 !       1.50 eA-3
Q119 0.418 0.982 0.624 !       1.45 eA-3
Q120 0.582 0.018 0.376 !       1.45 eA-3
Q121 0.535 0.861 0.362 !       1.41 eA-3
Q122 0.915 0.453 0.234 !       1.40 eA-3
Q123 0.519 0.933 0.227 !       1.37 eA-3
Q124 0.593 0.528 0.336 !       1.35 eA-3
Q125 0.398 0.530 0.173 !       1.34 eA-3
Q126 0.753 0.988 0.689 !       1.34 eA-3
Q127 0.438 0.077 0.627 !       1.33 eA-3
Q128 0.568 0.060 0.372 !       1.32 eA-3
Q129 0.516 0.348 0.808 !       1.32 eA-3
Q130 0.321 0.139 0.181 !       1.30 eA-3
Q131 0.752 0.331 0.302 !       1.27 eA-3
Q132 0.530 0.527 0.735 !       1.25 eA-3
Q133 0.372 0.188 0.238 !       1.24 eA-3
Q134 0.760 0.153 0.820 !       1.23 eA-3
Q135 0.488 0.845 0.255 !       1.23 eA-3
Q136 0.171 0.341 0.768 !       1.20 eA-3
Q137 0.943 0.485 0.437 !       1.19 eA-3
Q138 0.689 0.354 0.098 !       1.18 eA-3
Q139 0.166 0.947 0.169 !       1.18 eA-3
Q140 0.141 0.953 0.344 !       1.17 eA-3
Q141 0.544 0.296 0.168 !       1.17 eA-3
Q142 0.708 0.640 0.111 !       1.16 eA-3
Q143 0.397 0.767 0.324 !       1.16 eA-3
Q144 0.812 0.391 0.324 !       1.14 eA-3
Q145 0.416 0.188 0.367 !       1.14 eA-3
Q146 0.255 0.988 0.265 !       1.13 eA-3
Q147 0.400 0.203 0.333 !       1.11 eA-3
Q148 0.400 0.297 0.823 !       1.11 eA-3
Q149 0.766 0.656 0.298 !       1.11 eA-3
Q150 0.508 0.480 0.212 !       1.11 eA-3
Q151 0.119 0.981 0.040 !       1.11 eA-3
Q152 0.264 0.794 0.217 !       1.10 eA-3
Q153 0.760 0.216 0.725 !       1.10 eA-3
Q154 0.419 0.984 0.314 !       1.08 eA-3
Q155 0.562 0.608 0.802 !       1.08 eA-3
Q156 0.469 0.908 0.602 !       1.06 eA-3
Q157 0.652 0.267 0.233 !       1.06 eA-3
Q158 0.330 0.847 0.177 !       1.05 eA-3
Q159 0.293 0.609 0.653 !       1.05 eA-3
Q160 0.672 0.524 0.353 !       1.04 eA-3
Q161 0.788 0.831 0.773 !       1.03 eA-3
Q162 0.304 0.768 0.315 !       1.03 eA-3
Q163 0.306 0.933 0.149 !       1.01 eA-3
Q164 0.494 0.641 0.122 !       1.01 eA-3
Q165 0.694 0.442 0.352 !       1.00 eA-3
Q166 0.388 0.831 0.206 !       1.00 eA-3
Q167 0.291 0.460 0.923 !       1.00 eA-3
Q168 0.642 0.331 0.103 !       0.99 eA-3
Q169 0.971 0.116 0.921 !       0.99 eA-3
Q170 0.448 0.607 0.204 !       0.99 eA-3
Q171 0.880 0.127 0.717 !       0.98 eA-3
Q172 0.455 0.601 0.928 !       0.98 eA-3
Q173 0.825 0.848 0.698 !       0.98 eA-3
Q174 0.189 0.513 0.789 !       0.98 eA-3
Q175 0.734 0.821 0.771 !       0.98 eA-3
Q176 0.734 0.281 0.184 !       0.96 eA-3
Q177 0.209 0.189 0.286 !       0.96 eA-3
Q178 0.654 0.308 0.118 !       0.95 eA-3
Q179 0.708 0.603 0.341 !       0.94 eA-3
Q180 0.409 0.174 0.228 !       0.91 eA-3
Q181 0.486 0.015 0.321 !       0.90 eA-3
C182 0.109 0.479 0.093 !       0.88 eA-3
Q183 0.935 0.033 0.965 !       0.86 eA-3
Q184 0.113 0.529 0.567 !       0.84 eA-3
Q185 0.755 0.019-0.003 !       0.84 eA-3
Q186 0.031 0.700 0.415 !       0.83 eA-3
Q187 0.840 0.390 0.167 !       0.83 eA-3
Q188 0.748 0.566 0.237 !       0.83 eA-3
Q189 0.566 0.528 0.226 !       0.82 eA-3
Q190 0.985 0.590 0.428 !       0.82 eA-3
Q191 0.966 0.267 0.096 !       0.81 eA-3
Q192 0.870 0.112 0.790 !       0.81 eA-3
Q193 0.631 0.371 0.328 !       0.79 eA-3
Q194 0.642 0.718 0.232 !       0.79 eA-3
Q195 0.154 0.611 0.527 !       0.78 eA-3
Q196 0.696 0.387 0.260 !       0.78 eA-3
Q197 0.472 0.566 0.257 !       0.78 eA-3
Q198 0.959 0.656 0.429 !       0.75 eA-3
Q199 0.145 0.929 0.023 !       0.74 eA-3
;
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     1166
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8898
_reflns_number_total             12074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00624f2.cif
_cod_data_source_block           dy2oc74_sq
_cod_depositor_comments
;Adding full bibliography for 1557826--1557827.cif.

 Adding full bibliography for 1557826--1557827.cif.
;
_cod_original_cell_volume        7327.4(15)
_cod_database_code               1557827
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.377
_shelx_estimated_absorpt_t_min   0.264
_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
 C64A-C63A
 1.38 with sigma of 0.02
 C9A-C8A
 1.38 with sigma of 0.02
 C40A-C41A
 1.38 with sigma of 0.02
 C34A-C35A
 1.44 with sigma of 0.02
 C1A-C8A \\sim C8A-C7A \\sim C7A-C6A \\sim C6A-C5A \\sim C5A-C1A
 with sigma of 0.02
 C1A-C7A \\sim C1A-C6A \\sim C8A-C6A \\sim C8A-C5A \\sim C7A-C5A
 with sigma of 0.02
 C1A-C5A \\sim C5A-C4A \\sim C4A-C3A \\sim C3A-C2A \\sim C2A-C1A
 with sigma of 0.02
 C1A-C4A \\sim C1A-C3A \\sim C5A-C3A \\sim C5A-C2A \\sim C4A-C2A
 with sigma of 0.02
 C12A-C13A \\sim C13A-C30A \\sim C30A-C29A \\sim C29A-C28A \\sim C28A-C12A
 with sigma of 0.02
 C12A-C30A \\sim C12A-C29A \\sim C13A-C29A \\sim C13A-C28A \\sim C30A-C28A
 with sigma of 0.02
 C21A-C40A \\sim C40A-C39A \\sim C39A-C38A \\sim C38A-C20A \\sim C20A-C21A
 with sigma of 0.02
 C21A-C39A \\sim C21A-C38A \\sim C40A-C38A \\sim C40A-C20A \\sim C39A-C20A
 with sigma of 0.02
 C16A-C34A \\sim C34A-C33A \\sim C33A-C32A \\sim C32A-C15A \\sim C15A-C16A
 with sigma of 0.02
 C16A-C33A \\sim C16A-C32A \\sim C34A-C32A \\sim C34A-C15A \\sim C33A-C15A
 with sigma of 0.02
 C25A-C24A \\sim C24A-C9A \\sim C9A-C10A \\sim C10A-C26A \\sim C26A-C25A
 with sigma of 0.02
 C25A-C9A \\sim C25A-C10A \\sim C24A-C10A \\sim C24A-C26A \\sim C9A-C26A
 with sigma of 0.02
 C60A-C59A \\sim C59A-C41A \\sim C41A-C42A \\sim C42A-C43A \\sim C43A-C60A
 with sigma of 0.02
 C60A-C41A \\sim C60A-C42A \\sim C59A-C42A \\sim C59A-C43A \\sim C41A-C43A
 with sigma of 0.02
 C50A-C51A \\sim C51A-C66A \\sim C66A-C65A \\sim C65A-C49A \\sim C49A-C50A
 with sigma of 0.02
 C50A-C66A \\sim C50A-C65A \\sim C51A-C65A \\sim C51A-C49A \\sim C66A-C49A
 with sigma of 0.02
 C37A-C55A \\sim C55A-C54A \\sim C54A-C35A \\sim C35A-C36A \\sim C36A-C37A
 with sigma of 0.02
 C37A-C54A \\sim C37A-C35A \\sim C55A-C35A \\sim C55A-C36A \\sim C54A-C36A
 with sigma of 0.02
 C45A-C46A \\sim C46A-C47A \\sim C47A-C63A \\sim C63A-C62A \\sim C62A-C45A
 with sigma of 0.02
 C45A-C47A \\sim C45A-C63A \\sim C46A-C63A \\sim C46A-C62A \\sim C47A-C62A
 with sigma of 0.02
 C74A-C67A \\sim C67A-C68A \\sim C68A-C69A \\sim C69A-C70A \\sim C70A-C74A
 with sigma of 0.02
 C74A-C68A \\sim C74A-C69A \\sim C67A-C69A \\sim C67A-C70A \\sim C68A-C70A
 with sigma of 0.02
 C74A-C70A \\sim C70A-C71A \\sim C71A-C72A \\sim C72A-C73A \\sim C73A-C74A
 with sigma of 0.02
 C74A-C71A \\sim C74A-C72A \\sim C70A-C72A \\sim C70A-C73A \\sim C71A-C73A
 with sigma of 0.02
 C8A-C24A \\sim C8A-C10A \\sim C9A-C1A \\sim C9A-C7A
 with sigma of 0.02
 C11A-C10A \\sim C11A-C2A \\sim C11A-C12A
 with sigma of 0.02
 C2A-C10A \\sim C10A-C12A \\sim C12A-C2A
 with sigma of 0.02
 C23A-C24A \\sim C23A-C22A \\sim C23A-C42A
 with sigma of 0.02
 C24A-C22A \\sim C22A-C42A \\sim C42A-C24A
 with sigma of 0.02
 C22A-C21A \\sim C22A-C23A \\sim C22A-C7A
 with sigma of 0.02
 C7A-C21A \\sim C21A-C23A \\sim C23A-C7A
 with sigma of 0.02
 C19A-C20A \\sim C19A-C18A \\sim C19A-C6A
 with sigma of 0.02
 C20A-C18A \\sim C18A-C6A \\sim C6A-C20A
 with sigma of 0.02
 C18A-C19A \\sim C18A-C17A \\sim C18A-C36A
 with sigma of 0.02
 C19A-C17A \\sim C17A-C36A \\sim C36A-C19A
 with sigma of 0.02
 C17A-C18A \\sim C17A-C16A \\sim C17A-C4A
 with sigma of 0.02
 C16A-C18A \\sim C18A-C4A \\sim C4A-C16A
 with sigma of 0.02
 C14A-C15A \\sim C14A-C13A \\sim C14A-C3A
 with sigma of 0.02
 C15A-C13A \\sim C13A-C3A \\sim C3A-C15A
 with sigma of 0.02
 C27A-C28A \\sim C27A-C26A \\sim C27A-C46A
 with sigma of 0.02
 C28A-C26A \\sim C26A-C46A \\sim C46A-C28A
 with sigma of 0.02
 C44A-C25A \\sim C44A-C43A \\sim C44A-C45A
 with sigma of 0.02
 C25A-C43A \\sim C43A-C45A \\sim C45A-C25A
 with sigma of 0.02
 C41A-C21A \\sim C41A-C39A \\sim C40A-C42A \\sim C40A-C59A
 with sigma of 0.02
 C38A-C36A \\sim C38A-C55A \\sim C37A-C39A \\sim C37A-C20A
 with sigma of 0.02
 C35A-C16A \\sim C35A-C33A \\sim C34A-C36A \\sim C34A-C54A
 with sigma of 0.02
 C31A-C50A \\sim C31A-C32A \\sim C31A-C30A
 with sigma of 0.02
 C30A-C32A \\sim C32A-C50A \\sim C50A-C30A
 with sigma of 0.02
 C48A-C29A \\sim C48A-C47A \\sim C48A-C49A
 with sigma of 0.02
 C29A-C47A \\sim C47A-C49A \\sim C49A-C29A
 with sigma of 0.02
 C61A-C62A \\sim C61A-C60A \\sim C61A-C72A
 with sigma of 0.02
 C62A-C60A \\sim C60A-C72A \\sim C72A-C62A
 with sigma of 0.02
 C53A-C54A \\sim C53A-C68A \\sim C53A-C52A
 with sigma of 0.02
 C58A-C59A \\sim C58A-C57A \\sim C58A-C71A
 with sigma of 0.02
 C59A-C57A \\sim C57A-C71A \\sim C71A-C59A
 with sigma of 0.02
 C57A-C58A \\sim C57A-C56A \\sim C57A-C39A
 with sigma of 0.02
 C58A-C56A \\sim C56A-C39A \\sim C39A-C58A
 with sigma of 0.02
 C56A-C57A \\sim C56A-C55A \\sim C56A-C69A
 with sigma of 0.02
 C57A-C55A \\sim C55A-C69A \\sim C69A-C57A
 with sigma of 0.02
 C53A-C54A \\sim C53A-C52A \\sim C53A-C68A
 with sigma of 0.02
 C54A-C52A \\sim C52A-C68A \\sim C68A-C54A
 with sigma of 0.02
 C52A-C53A \\sim C52A-C51A \\sim C52A-C33A
 with sigma of 0.02
 C53A-C51A \\sim C51A-C33A \\sim C33A-C53A
 with sigma of 0.02
 C64A-C63A \\sim C64A-C73A \\sim C64A-C65A
 with sigma of 0.02
 C65A-C63A \\sim C63A-C73A \\sim C73A-C65A
 with sigma of 0.02
 C66A-C68A \\sim C66A-C74A \\sim C67A-C51A \\sim C67A-C65A
 with sigma of 0.02
3. Restrained planarity
 C45A, C46A, C47A, C62A, C63A
 with sigma of 0.1
 C35A, C36A, C37A, C54A, C55A
 with sigma of 0.1
 C67A, C68A, C69A, C70A, C74A
 with sigma of 0.1
 C70A, C71A, C72A, C73A, C74A
 with sigma of 0.1
 C49A, C50A, C51A, C65A, C66A
 with sigma of 0.1
 C41A, C42A, C43A, C59A, C60A
 with sigma of 0.1
 C9A, C10A, C24A, C25A, C26A
 with sigma of 0.1
 C12A, C13A, C28A, C29A, C30A
 with sigma of 0.1
 C20A, C21A, C38A, C39A, C40A
 with sigma of 0.1
 C15A, C16A, C32A, C33A, C34A
 with sigma of 0.1
 C1A, C5A, C6A, C7A, C8A
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A
 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: within 2A with sigma of 0.008 and sigma for
terminal atoms of 0.016
Dy1A \\sim Dy2A \\sim Dy3A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C2A) = Uanis(C1A)
5. Others
 Sof(Dy2B)=1-FVAR(1)
 Sof(Dy1B)=FVAR(1)
 Fixed Sof: Dy1A(0.5) Dy2A(0.35) Dy3A(0.15)
6.a Secondary CH2 refined with riding coordinates:
 C5P(H5PA,H5PB), C8P(H8PA,H8PB), C14P(H14A,H14B), C17P(H17A,H17B), C23P(H23A,
 H23B), C26P(H26A,H26B), C32P(H32A,H32B), C35P(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C2P(H2P), C11P(H11P), C20P(H20P), C29P(H29P), C1S(H1S), C2S(H2S), C3S(H3S),
 C4S(H4S), C5S(H5S), C6S(H6S)
6.c Idealised Me refined as rotating group:
 C6P(H6PA,H6PB,H6PC), C9P(H9PA,H9PB,H9PC), C15P(H15A,H15B,H15C), C18P(H18A,
 H18B,H18C), C24P(H24A,H24B,H24C), C27P(H27A,H27B,H27C), C33P(H33A,H33B,H33C),
 C36P(H36A,H36B,H36C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'