Binding of halogens by a Cr<sub>8</sub> metallacrown.
Sava, Daniel Florin; Zheng, Nan; Vitórica-Yrezábal, Iñigo J; Timco, Grigore A.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13771–13775; doi:10.1039/c8dt03172j

data_7047608
_publ_section_title
;
 Binding of halogens by a Cr<sub>8</sub> metallacrown.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13771
_journal_page_last               13775
_journal_paper_doi               10.1039/c8dt03172j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.45(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.91 O32'
_chemical_formula_weight         2301.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.390(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7183(8)
_cell_length_b                   16.5480(3)
_cell_length_c                   44.5613(13)
_cell_measurement_reflns_used    24930
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      27.1060
_cell_measurement_theta_min      1.9030
_cell_volume                     23837.9(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -70.00  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  \w    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  \w    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  \w      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0091788000
_diffrn_orient_matrix_UB_12      0.0324747000
_diffrn_orient_matrix_UB_13      0.0105913000
_diffrn_orient_matrix_UB_21      -0.0054877000
_diffrn_orient_matrix_UB_22      -0.0186577000
_diffrn_orient_matrix_UB_23      0.0122117000
_diffrn_orient_matrix_UB_31      0.0191597000
_diffrn_orient_matrix_UB_32      -0.0208185000
_diffrn_orient_matrix_UB_33      0.0055600000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             9537
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1548
_refine_ls_number_reflns         25197
_refine_ls_number_restraints     1701
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+83.8201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19076
_reflns_number_total             25197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03172j2.cif
_cod_data_source_block           vt_1_200_00
_cod_depositor_comments
'Adding full bibliography for 7047602--7047620.cif.'
_cod_database_code               7047608
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr8F8O32C80H144I
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.688
_reflns_odcompleteness_completeness 89.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.73
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C73 \\sim C71-C69 \\sim C73-C69 \\sim C74-C70 \\sim C74-C72 \\sim C70-C72
 with sigma of 0.004
 C68-C67 \\sim C68-C71 \\sim C68-C73 \\sim C68-C69 \\sim C68-C74 \\sim C68-C70
\\sim C68-C72
 with sigma of 0.002
 C105-C103 \\sim C105-C101 \\sim C103-C101 \\sim C104-C102 \\sim C104-C106
\\sim C102-C106
 with sigma of 0.004
 C100-C99 \\sim C100-C105 \\sim C100-C103 \\sim C100-C101 \\sim C100-C104 \\sim
C100-C102 \\sim C100-
 C106
 with sigma of 0.002
 C14-C12 \\sim C14-C16 \\sim C12-C16 \\sim C13-C15 \\sim C13-C11 \\sim C15-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C14 \\sim C10-C12 \\sim C10-C16 \\sim C10-C13 \\sim C10-C15
\\sim C10-C11
 with sigma of 0.002
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C44-C40 \\sim C44-C42 \\sim C40-C42
 with sigma of 0.004
 C39-C38 \\sim C39-C45 \\sim C39-C43 \\sim C39-C41 \\sim C39-C44 \\sim C39-C40
\\sim C39-C42
 with sigma of 0.002
 C81-C79 \\sim C81-C77 \\sim C79-C77 \\sim C78-C80 \\sim C78-C82 \\sim C80-C82
 with sigma of 0.004
 C76-C75 \\sim C76-C81 \\sim C76-C79 \\sim C76-C77 \\sim C76-C78 \\sim C76-C80
\\sim C76-C82
 with sigma of 0.002
 C61-C65 \\sim C61-C63 \\sim C65-C63 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C60-C59 \\sim C60-C61 \\sim C60-C65 \\sim C60-C63 \\sim C60-C62 \\sim C60-C64
\\sim C60-C66
 with sigma of 0.002
 C35-C33 \\sim C35-C37 \\sim C33-C37 \\sim C32-C34 \\sim C32-C36 \\sim C34-C36
 with sigma of 0.004
 C31-C30 \\sim C31-C35 \\sim C31-C33 \\sim C31-C37 \\sim C31-C32 \\sim C31-C34
\\sim C31-C36
 with sigma of 0.002
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C4-C6 \\sim C4-C8 \\sim C6-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C4 \\sim C2-C6 \\sim C2-C8
 with sigma of 0.002
 C98-C96 \\sim C98-C94 \\sim C96-C94 \\sim C95-C97 \\sim C95-C93 \\sim C97-C93
 with sigma of 0.004
 C92-C91 \\sim C92-C98 \\sim C92-C96 \\sim C92-C94 \\sim C92-C95 \\sim C92-C97
\\sim C92-C93
 with sigma of 0.002
 C88-C86 \\sim C88-C90 \\sim C86-C90 \\sim C87-C89 \\sim C87-C85 \\sim C89-C85
 with sigma of 0.004
 C84-C83 \\sim C84-C88 \\sim C84-C86 \\sim C84-C90 \\sim C84-C87 \\sim C84-C89
\\sim C84-C85
 with sigma of 0.002
 C28-C26 \\sim C28-C24 \\sim C26-C24 \\sim C25-C27 \\sim C25-C29 \\sim C27-C29
 with sigma of 0.004
 C23-C22 \\sim C23-C28 \\sim C23-C26 \\sim C23-C24 \\sim C23-C25 \\sim C23-C27
\\sim C23-C29
 with sigma of 0.002
 I2-I1 \\sim I5-I6 \\sim I4-I3
 with sigma of 0.02
 C52-C50 \\sim C52-C48 \\sim C50-C48 \\sim C49-C51 \\sim C49-C53 \\sim C51-C53
 with sigma of 0.004
 C47-C46 \\sim C47-C52 \\sim C47-C50 \\sim C47-C48 \\sim C47-C49 \\sim C47-C51
\\sim C47-C53
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C74 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C68 \\sim C73: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C12 \\sim C11 \\sim C16 \\sim C15 \\sim C14 \\sim C13 \\sim C10: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C43 \\sim C42 \\sim C39 \\sim C41 \\sim C40 \\sim C45 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C104 \\sim C100 \\sim C105 \\sim C106 \\sim C101 \\sim C102 \\sim C103: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C90 \\sim C89 \\sim C88 \\sim C87 \\sim C86 \\sim C85 \\sim C84: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C23 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C81 \\sim C82 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C76: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C65 \\sim C66 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C60: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C36 \\sim C37 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C31: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C5 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C93 \\sim C92: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C93 \\sim C94 \\sim C92: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C52 \\sim C51 \\sim C50 \\sim C48 \\sim C49 \\sim C47: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C68, C69, C71, C73, C70, C72, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C100, C101, C103, C105, C102, C104, C106
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, C12, C14, C16, C11, C13, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C41, C43, C45, C40, C42, C44
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C76, C77, C79, C81, C78, C80, C82
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C60, C61, C63, C65, C62, C64, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C33, C35, C37, C32, C34, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C92, C94, C96, C98, C93, C95, C97
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C84, C86, C88, C90, C85, C87, C89
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C23, C24, C26, C28, C25, C27, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C48, C50, C52, C49, C51, C53
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(4)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(4)
 Sof(C102)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=
 Sof(H10R)=Sof(C106)=Sof(H10S)=Sof(H10T)=Sof(H10U)=1-FVAR(5)
 Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C105)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(5)
 Sof(C11)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(6)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(6)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(7)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(7)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(8)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(8)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(9)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(9)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(10)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(10)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(11)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(11)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(12)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(12)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=1-FVAR(13)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(13)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(14)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(14)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(15)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(15)
6.a Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C109(H10A,H10B,H10C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,
 H45C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C61(H61A,
 H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C101(H10D,H10E,H10F), C103(H10G,H10H,H10I), C105(H10J,H10K,H10L), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11P,H11Q,H11R), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C49(H49A,H49B,
 H49C), C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C85(H85A,H85B,
 H85C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C97(H97A,H97B,H97C), C102(H10M,H10N,H10O), C104(H10P,H10Q,H10R),
 C106(H10S,H10T,H10U)
6.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C51(H51A,H51B,H51C)
;
_shelx_res_checksum              20776
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.391