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_7047606
_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'
_chemical_formula_sum            'C80 H144 Cr8 F8 O32'
_chemical_formula_weight         2185.94
_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             2018-05-25
_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                 111.273(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7097(10)
_cell_length_b                   16.5768(3)
_cell_length_c                   44.5614(15)
_cell_measurement_reflns_used    48713
_cell_measurement_temperature    199.14(10)
_cell_measurement_theta_max      27.6380
_cell_measurement_theta_min      2.3440
_cell_volume                     23892.5(13)
_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      199.14(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    -56.00 -31.00   1.00    5.00    --   -7.80 -35.00 142.00   25
  2  \w      3.00  29.00   1.00    5.00    --   -7.80  35.00 -60.00   26
  3  \w    -22.00   4.00   1.00    5.00    --    5.00  57.00-180.00   26
  4  \w    -46.00  82.00   1.00    5.00    --   -7.80  38.00-180.00  128
  5  \w    -96.00  32.00   1.00    5.00    --   -7.80 -38.00 -30.00  128
  6  \w    -86.00 -47.00   1.00    5.00    --   -7.80 -57.00  60.00   39
  7  \w    -48.00 -19.00   1.00    5.00    --   -7.80 -57.00 -60.00   29
  8  \w    -94.00 -69.00   1.00    5.00    --   -7.80 -57.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153079000
_diffrn_orient_matrix_UB_12      -0.0149093000
_diffrn_orient_matrix_UB_13      0.0056137000
_diffrn_orient_matrix_UB_21      -0.0116179000
_diffrn_orient_matrix_UB_22      -0.0143787000
_diffrn_orient_matrix_UB_23      -0.0156718000
_diffrn_orient_matrix_UB_31      0.0105400000
_diffrn_orient_matrix_UB_32      -0.0374516000
_diffrn_orient_matrix_UB_33      0.0037686000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            147474
_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         27.103
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60248
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             9152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         26283
_refine_ls_number_restraints     1602
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0764P)^2^+102.4649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20380
_reflns_number_total             26283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03172j2.cif
_cod_data_source_block           vt_2_200_00
_cod_depositor_comments
'Adding full bibliography for 7047602--7047620.cif.'
_cod_database_code               7047606
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr8F8O32C80H144Cl2
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.722
_reflns_odcompleteness_completeness 86.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.16
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C38 \\sim C40-C42 \\sim C38-C42 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.04
 C36-C35 \\sim C36-C40 \\sim C36-C38 \\sim C36-C42 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.02
 C65-C63 \\sim C65-C67 \\sim C63-C67 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C61-C60 \\sim C61-C65 \\sim C61-C63 \\sim C61-C67 \\sim C61-C62 \\sim C61-C64
\\sim C61-C66
 with sigma of 0.002
 C32-C30 \\sim C32-C34 \\sim C30-C34 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C32 \\sim C28-C30 \\sim C28-C34 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C47-C45 \\sim C47-C49 \\sim C45-C49 \\sim C50-C46 \\sim C50-C48 \\sim C46-C48
 with sigma of 0.04
 C44-C43 \\sim C44-C47 \\sim C44-C45 \\sim C44-C49 \\sim C44-C50 \\sim C44-C46
\\sim C44-C48
 with sigma of 0.02
 C54-C59 \\sim C54-C57 \\sim C59-C57 \\sim C53-C55 \\sim C53-C58 \\sim C55-C58
 with sigma of 0.004
 C52-C51 \\sim C52-C54 \\sim C52-C59 \\sim C52-C57 \\sim C52-C53 \\sim C52-C55
\\sim C52-C58
 with sigma of 0.002
 C91-C93 \\sim C91-C89 \\sim C93-C89 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C87-C86 \\sim C87-C91 \\sim C87-C93 \\sim C87-C89 \\sim C87-C92 \\sim C87-C88
\\sim C87-C90
 with sigma of 0.002
 C6-C4 \\sim C6-C8 \\sim C4-C8 \\sim C3-C5 \\sim C3-C7 \\sim C5-C7
 with sigma of 0.004
 C2-C1 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7
 with sigma of 0.002
 C18-C16 \\sim C18-C20 \\sim C16-C20 \\sim C21-C17 \\sim C21-C19 \\sim C17-C19
 with sigma of 0.004
 C15-C14 \\sim C15-C18 \\sim C15-C16 \\sim C15-C20 \\sim C15-C21 \\sim C15-C17
\\sim C15-C19
 with sigma of 0.002
 C101-C97 \\sim C101-C99 \\sim C97-C99 \\sim C96-C98 \\sim C96-C100 \\sim
C98-C100
 with sigma of 0.004
 C95-C94 \\sim C95-C101 \\sim C95-C97 \\sim C95-C99 \\sim C95-C96 \\sim C95-C98
\\sim C95-C100
 with sigma of 0.002
 C113-C111 \\sim C113-C109 \\sim C111-C109 \\sim C112-C114 \\sim C112-C110
\\sim C114-C110
 with sigma of 0.004
 C108-C107 \\sim C108-C113 \\sim C108-C111 \\sim C108-C109 \\sim C108-C112
\\sim C108-C114 \\sim C108-
 C110
 with sigma of 0.002
 C72-C70 \\sim C72-C74 \\sim C70-C74 \\sim C73-C75 \\sim C73-C71 \\sim C75-C71
 with sigma of 0.004
 C69-C68 \\sim C69-C72 \\sim C69-C70 \\sim C69-C74 \\sim C69-C73 \\sim C69-C75
\\sim C69-C71
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C101 \\sim C96 \\sim C95 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37 \\sim C42 \\sim C36: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C12 \\sim C10 \\sim C11: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C8 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C20 \\sim C21 \\sim C15 \\sim C19 \\sim C18 \\sim C17 \\sim C16: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33 \\sim C32 \\sim C28: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C45 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C55 \\sim C54 \\sim C52 \\sim C57 \\sim C58 \\sim C59 \\sim C53: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C63 \\sim C62 \\sim C67 \\sim C66 \\sim C61 \\sim C64 \\sim C65: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C112 \\sim C111 \\sim C113 \\sim C114 \\sim C109 \\sim C110 \\sim C108: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C91 \\sim C92 \\sim C93 \\sim C88 \\sim C89 \\sim C90 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C74 \\sim C75 \\sim C70 \\sim C69 \\sim C71 \\sim C72 \\sim C73: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C96) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C96) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C36, C38, C40, C42, C37, C39, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C63, C65, C67, C62, C64, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C30, C32, C34, C29, C31, C33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49, C46, C48, C50
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C54, C57, C59, C53, C55, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C72, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C89, C91, C93, C88, C90, C92
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C72, C74, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C4, C6, C8, C3, C5, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C15, C16, C18, C20, C17, C19, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, C11, C12, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C95, C97, C99, C101, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C108, C109, C111, C113, C110, C112, C114
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69, C70, C72, C74, C71, C73, C75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(1)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C101)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 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(3)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(3)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(4)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(5)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(5)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(6)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(6)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(7)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(8)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(8)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(9)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(9)
 Sof(C110)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C112)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=Sof(C114)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=1-FVAR(10)
 Sof(C109)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C111)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(10)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(11)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(11)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,
 H25C), C56(H56A,H56B,H56C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,H10H,H10I), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,
 H54C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C),
 C74(H74A,H74B,H74C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C93(H93A,H93B,
 H93C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C101(H10J,H10K,H10L),
 C109(H10M,H10N,H10O), C111(H11D,H11E,H11F), C113(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,
 H96C), C98(H98A,H98B,H98C), C100(H10P,H10Q,H10R), C110(H11J,H11K,H11L),
 C112(H11M,H11N,H11O), C114(H11P,H11Q,H11R)
6.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              8492
_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 2.413
_oxdiff_exptl_absorpt_empirical_full_min 0.420