An air stable radical-bridged dysprosium single molecule magnet and its neutral counterpart: redox switching of magnetic relaxation dynamics.
Dolinar, Brian S.; Gómez-Coca, Silvia; Alexandropoulos, Dimitris I.; Dunbar, Kim R.; Chemical communications (Cambridge, England) 53 (2017) 2283–2286; doi:10.1039/c6cc09824j

data_7119436
_publ_section_title
;
 An air stable radical-bridged dysprosium single molecule magnet and its
 neutral counterpart: redox switching of magnetic relaxation dynamics.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2283
_journal_page_last               2286
_journal_paper_doi               10.1039/c6cc09824j
_journal_volume                  53
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C78 H122 Dy2 N6 O12'
_chemical_formula_sum            'C78 H122 Dy2 N6 O12'
_chemical_formula_weight         1660.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7662(11)
_cell_length_b                   34.295(2)
_cell_length_c                   16.3935(11)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.3057
_cell_measurement_theta_min      2.4526
_cell_volume                     9988.4(11)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'OLEX2 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON area detector'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40542
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.754
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0705 before and 0.0486 after correction.
 The Ratio of minimum to maximum transmission is 0.7496. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
TITL BSD03101a in P2(1)2(1)2
CELL   17.7662   34.2950   16.3935     90.00     90.00     90.00
SPGR P21212
C101 0.347 0.427 0.119 !       4.47 eA-3
C102 0.870 0.050 0.015 !       4.26 eA-3
C103 0.362 0.421 0.031 !       4.10 eA-3
C104 0.344 0.400 0.170 !       3.49 eA-3
C105 0.334 0.412 0.262 !       3.25 eA-3
C106 0.315 0.640 0.358 !       3.08 eA-3
C107 0.896 1.001 0.104 !       2.69 eA-3
C108 0.098 0.939 0.127 !       2.58 eA-3
Q109 0.795 0.982 0.111 !       2.57 eA-3
C110 0.137 0.110 0.221 !       2.50 eA-3
C111 0.873 0.921 0.312 !       2.49 eA-3
C112 0.377 0.592 0.357 !       2.48 eA-3
C113 0.884 0.944 0.217 !       2.45 eA-3
C114 0.561 0.481 0.395 !       2.43 eA-3
C115 0.590 0.462 0.384 !       2.40 eA-3
C116 0.564 0.447 0.751 !       2.37 eA-3
C117 0.827 0.116 0.747 !       2.36 eA-3
C118 0.365 0.601 0.411 !       2.27 eA-3
C119 0.879 0.953 0.394 !       2.26 eA-3
C120 0.614 0.573 0.264 !       2.26 eA-3
C121 0.031 0.983 0.172 !       2.24 eA-3
C122 0.855 0.920 0.546 !       2.21 eA-3
C123 1.000 1.007 0.640 !       2.19 eA-3
C124 0.597 0.400 0.763 !       2.16 eA-3
C125 0.609 0.422 0.409 !       2.15 eA-3
C126 0.872 0.921 0.235 !       2.14 eA-3
C127 0.116 0.109 0.535 !       2.13 eA-3
C128 0.091 0.970 0.124 !       2.08 eA-3
C129 0.575 0.471 0.658 !       2.05 eA-3
C130 0.879 0.946 0.285 !       2.04 eA-3
C131 0.154 0.875 0.863 !       2.04 eA-3
C132 0.361 0.432 0.188 !       2.02 eA-3
C133 0.847 1.000 0.541 !       2.02 eA-3
C134 0.054 0.983 0.605 !       2.01 eA-3
C135 0.371 0.436 0.314 !       2.01 eA-3
C136 0.572 0.474 0.732 !       2.00 eA-3
C137 0.592 0.459 0.438 !       2.00 eA-3
C138 0.422 0.493 0.822 !       1.98 eA-3
C139 0.897 1.003 0.451 !       1.98 eA-3
C140 0.874 0.969 0.231 !       1.98 eA-3
C141 0.592 0.463 0.806 !       1.97 eA-3
C142 0.909 0.949 0.326 !       1.93 eA-3
C143 0.514 0.474 0.401 !       1.91 eA-3
C144 0.560 0.454 0.829 !       1.88 eA-3
C145 0.628 0.666 0.105 !       1.87 eA-3
C146 0.602 0.487 0.483 !       1.87 eA-3
C147 0.025 0.007 0.206 !       1.86 eA-3
C148 0.078 0.015 0.333 !       1.86 eA-3
C149 0.544 0.445 0.813 !       1.85 eA-3
C150 0.582 0.430 0.734 !       1.83 eA-3
C151 0.652 0.476 0.499 !       1.83 eA-3
C152 0.626 0.468 0.762 !       1.83 eA-3
C153 0.521 0.468 0.747 !       1.82 eA-3
C154 0.984 0.945 0.592 !       1.82 eA-3
C155 0.036 0.983 0.343 !       1.81 eA-3
C156 0.527 0.501 0.733 !       1.81 eA-3
C157 0.319 0.485 0.957 !       1.81 eA-3
C158 0.017 0.956 0.312 !       1.80 eA-3
C159 0.852 0.993 0.464 !       1.79 eA-3
C160 0.422 0.491 0.719 !       1.78 eA-3
C161 0.866 0.954 0.437 !       1.77 eA-3
C162 0.357 0.487 0.888 !       1.77 eA-3
C163 0.841 0.940 0.425 !       1.76 eA-3
C164 0.513 0.502 0.874 !       1.76 eA-3
C165 0.296 0.516 0.517 !       1.75 eA-3
C166 0.545 0.459 0.447 !       1.74 eA-3
C167 0.051 0.009 0.548 !       1.73 eA-3
C168 0.394 0.505 0.424 !       1.72 eA-3
C169 0.828 0.955 0.483 !       1.72 eA-3
C170 0.219 0.139 0.689 !       1.71 eA-3
C171 0.493 0.457 0.810 !       1.71 eA-3
C172 0.580 0.440 0.357 !       1.68 eA-3
C173 0.579 0.437 0.471 !       1.68 eA-3
C174 0.689 0.544 0.963 !       1.67 eA-3
C175 0.085 0.957 0.144 !       1.67 eA-3
C176 0.577 0.587 0.032 !       1.66 eA-3
C177 0.588 0.437 0.436 !       1.66 eA-3
C178 0.674 0.462 0.737 !       1.65 eA-3
C179 0.378 0.460 0.057 !       1.65 eA-3
C180 0.357 0.496 0.844 !       1.65 eA-3
C181 0.800 0.083 0.891 !       1.65 eA-3
C182 0.638 0.485 0.584 !       1.64 eA-3
C183 0.056 0.973 0.098 !       1.64 eA-3
C184 0.630 0.439 0.503 !       1.64 eA-3
C185 0.365 0.625 0.732 !       1.64 eA-3
C186 0.555 0.520 0.910 !       1.63 eA-3
C187 0.015 0.984 0.221 !       1.63 eA-3
C188 0.622 0.488 0.637 !       1.62 eA-3
C189 0.081 0.955 0.064 !       1.62 eA-3
C190 0.879 0.930 0.374 !       1.61 eA-3
C191 0.896 0.128 0.765 !       1.60 eA-3
C192 0.096 0.937 0.908 !       1.60 eA-3
C193 0.504 0.472 0.882 !       1.60 eA-3
C194 0.083 0.070 0.199 !       1.59 eA-3
C195 0.395 0.609 0.826 !       1.58 eA-3
C196 0.079 0.095 0.525 !       1.57 eA-3
C197 0.083 0.949 0.722 !       1.57 eA-3
C198 0.390 0.494 0.345 !       1.57 eA-3
C199 0.500 0.499 0.422 !       1.56 eA-3
;
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(15)
_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     1273
_refine_ls_number_reflns         18948
_refine_ls_number_restraints     1186
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0409P)^2^+22.9317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                14926
_reflns_number_total             18948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09824j2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7119436--7119437.cif.'
_cod_original_cell_volume        9988.5(11)
_cod_database_code               7119436
_shelxl_version_number           2014-2
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.684
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.522(15) 0.478(15)
2. 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
3. Restrained distances
 C30A-C29 \\sim C30-C29 \\sim C8A-C7 \\sim C8-C7 \\sim C27-C26A \\sim C27-C26
\\sim C63-C62 \\sim C63A-C62
 \\sim C5-C4 \\sim C5-C4A \\sim C52-C51 \\sim C52A-C51 \\sim C41A-C40 \\sim
C41-C40 \\sim C40-C41B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C30A \\sim C31A \\sim C32A \\sim C33A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C1A \\sim C2A \\sim C3A \\sim C4A: within
1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C8A \\sim C9A \\sim C10A \\sim C11A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C23A \\sim C24A \\sim C25A \\sim C26A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C63A \\sim C64A \\sim C65A \\sim C66A:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C52A \\sim C53A \\sim C54A \\sim C55A:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C19A \\sim C20A \\sim C21A \\sim C22A:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C41A \\sim C42A \\sim C43A \\sim C44A
\\sim C41B \\sim C42B \\sim C43B \\sim C44B: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O7 \\sim C34 \\sim C34A \\sim O7A \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C35A \\sim C36A \\sim C37A \\sim C38A: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
5. Same fragment restrains
{C1A, C2A, C3A, C4A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1, C2, C3, C4}
{C8A, C9A, C10A, C11A} sigma for 1-2: 0.01, 1-3: 0.02
as
{C8, C9, C10, C11}
{C19A, C20A, C21A, C22A} sigma for 1-2: 0.01, 1-3: 0.02
as
{C19, C20, C21, C22}
{C23A, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C23, C24, C25, C26}
{C30A, C31A, C32A, C33A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C30, C31, C32, C33}
{O7A, C34A, C35A, C36A, C37A, C38A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7, C34, C35, C36, C37, C38}
{C41A, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
{C41B, C42B, C43B, C44B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C41, C42, C43, C44}
{C52A, C53A, C54A, C55A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52, C53, C54, C55}
{C63A, C64A, C65A, C66A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C63, C64, C65, C66}
6. Others
 1*[Sof(C41)+Sof(C42)+Sof(H42A)+Sof(H42B)+Sof(H42C)+Sof(C43)+Sof(H43A)+
 Sof(H43B)+Sof(H43C)+Sof(C44)+Sof(H44A)+Sof(H44B)+Sof(H44C)]+1*[Sof(C41A)+
 Sof(C42A)+Sof(H42D)+Sof(H42E)+Sof(H42F)+Sof(C43A)+Sof(H43D)+Sof(H43E)+
 Sof(H43F)+Sof(C44A)+Sof(H44D)+Sof(H44E)+Sof(H44F)]+1*[Sof(C41B)+Sof(C42B)+
 Sof(H42G)+Sof(H42H)+Sof(H42I)+Sof(C43B)+Sof(H43G)+Sof(H43H)+Sof(H43I)+
 Sof(C44B)+Sof(H44G)+Sof(H44H)+Sof(H44I)]=1 with esd of 0.001
 Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(2)
 Sof(C63A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(3)
 Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(3)
 Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(4)
 Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(4)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=1-FVAR(5)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=FVAR(5)
 Sof(C30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(6)
 Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(6)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=1-FVAR(7)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=FVAR(7)
 Sof(C19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(8)
 Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(8)
 Sof(C41A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=FVAR(9)
 Sof(C41B)=Sof(C42B)=Sof(H42G)=Sof(H42H)=Sof(H42I)=Sof(C43B)=Sof(H43G)=
 Sof(H43H)=Sof(H43I)=Sof(C44B)=Sof(H44G)=Sof(H44H)=Sof(H44I)=FVAR(10)
 Sof(H39A)=Sof(O7A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=
 Sof(C37A)=Sof(C38A)=1-FVAR(11)
 Sof(H39)=Sof(O7)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(C38)=
 FVAR(11)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C28(H28), C39(H39), C39(H39A), C50(H50), C61(H61), C67(H67),
  C68(H68), C69(H69), C70(H70), C75(H75), C76(H76), C77(H77), C78(H78)
7.b Idealised Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,
 H3C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,
 H2AC), C3A(H3AA,H3AB,H3AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C22A(H22D,
 H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F),
 C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C53A(H53D,H53E,H53F), C54A(H54D,
 H54E,H54F), C55A(H55D,H55E,H55F), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F),
 C66A(H66D,H66E,H66F), C42B(H42G,H42H,H42I), C43B(H43G,H43H,H43I), C44B(H44G,
 H44H,H44I)
;
_shelx_res_checksum              18296
_shelx_hkl_checksum              27808
_shelx_fab_checksum              70447
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20