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_7047607
_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 I0.14 O32, 0.11(I2)'
_chemical_formula_sum            'C80 H142.84 Cr8 F8 I0.36 O32'
_chemical_formula_weight         2230.14
_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             2018-05-24
_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                 111.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.6879(9)
_cell_length_b                   16.5552(3)
_cell_length_c                   44.5048(13)
_cell_measurement_reflns_used    19206
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.9380
_cell_measurement_theta_min      1.8960
_cell_volume                     23820.0(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_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      0.0093958000
_diffrn_orient_matrix_UB_12      0.0323933000
_diffrn_orient_matrix_UB_13      0.0105582000
_diffrn_orient_matrix_UB_21      -0.0054033000
_diffrn_orient_matrix_UB_22      -0.0184612000
_diffrn_orient_matrix_UB_23      0.0123171000
_diffrn_orient_matrix_UB_31      0.0190717000
_diffrn_orient_matrix_UB_32      -0.0210847000
_diffrn_orient_matrix_UB_33      0.0054161000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0383
_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       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74708
_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         26.733
_diffrn_reflns_theta_min         1.857
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             9294
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         25181
_refine_ls_number_restraints     1612
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0791P)^2^+65.1043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18665
_reflns_number_total             25181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03172j2.cif
_cod_data_source_block           vt_7_200_00
_cod_depositor_comments
'Adding full bibliography for 7047602--7047620.cif.'
_cod_database_code               7047607
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr8F8O32C80H144I
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.723
_reflns_odcompleteness_completeness 88.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.75
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C97 = C102-C97 = C103-C97
 1.54 with sigma of 0.02
 I2-I1 \\sim I4-I3 \\sim I6-I5
 with sigma of 0.002
 C11-C13 \\sim C11-C15 \\sim C13-C15 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C13 \\sim C10-C15 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C44-C46 \\sim C44-C48 \\sim C46-C48 \\sim C43-C45 \\sim C43-C47 \\sim C45-C47
 with sigma of 0.004
 C42-C41 \\sim C42-C44 \\sim C42-C46 \\sim C42-C48 \\sim C42-C43 \\sim C42-C45
\\sim C42-C47
 with sigma of 0.002
 C74-C76 \\sim C74-C72 \\sim C76-C72 \\sim C73-C75 \\sim C73-C77 \\sim C75-C77
 with sigma of 0.004
 C71-C70 \\sim C71-C74 \\sim C71-C76 \\sim C71-C72 \\sim C71-C73 \\sim C71-C75
\\sim C71-C77
 with sigma of 0.002
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C36-C38
 with sigma of 0.004
 C34-C33 \\sim C34-C37 \\sim C34-C39 \\sim C34-C35 \\sim C34-C40 \\sim C34-C36
\\sim C34-C38
 with sigma of 0.002
 C52-C54 \\sim C52-C56 \\sim C54-C56 \\sim C55-C51 \\sim C55-C53 \\sim C51-C53
 with sigma of 0.004
 C50-C49 \\sim C50-C52 \\sim C50-C54 \\sim C50-C56 \\sim C50-C55 \\sim C50-C51
\\sim C50-C53
 with sigma of 0.002
 C68-C66 \\sim C68-C64 \\sim C66-C64 \\sim C65-C67 \\sim C65-C69 \\sim C67-C69
 with sigma of 0.004
 C63-C62 \\sim C63-C68 \\sim C63-C66 \\sim C63-C64 \\sim C63-C65 \\sim C63-C67
\\sim C63-C69
 with sigma of 0.002
 C94-C92 \\sim C94-C90 \\sim C92-C90 \\sim C93-C95 \\sim C93-C91 \\sim C95-C91
 with sigma of 0.004
 C89-C88 \\sim C89-C94 \\sim C89-C92 \\sim C89-C90 \\sim C89-C93 \\sim C89-C95
\\sim C89-C91
 with sigma of 0.002
 C3-C5 \\sim C3-C7 \\sim C5-C7 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.002
 C29-C31 \\sim C29-C27 \\sim C31-C27 \\sim C30-C32 \\sim C30-C28 \\sim C32-C28
 with sigma of 0.004
 C26-C25 \\sim C26-C29 \\sim C26-C31 \\sim C26-C27 \\sim C26-C30 \\sim C26-C32
\\sim C26-C28
 with sigma of 0.002
 C96-C103 \\sim C96-C104 \\sim C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.04
 C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.004
 C97-C96 \\sim C97-C103 \\sim C97-C104 \\sim C97-C102
 with sigma of 0.002
 C100-C101 \\sim C100-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C96 \\sim C98-C100 \\sim C98-C101 \\sim C98-C99
 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 0.002
and sigma for terminal atoms of 0.004
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C4 \\sim C6 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C96 \\sim C97 \\sim C102 \\sim C103 \\sim C104 \\sim C98 \\sim C99 \\sim C100
\\sim C101: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C77 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C47 \\sim C48 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C12 \\sim C10 \\sim C14 \\sim C15 \\sim C16 \\sim C11: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C101 \\sim C102 \\sim C97 \\sim C98 \\sim C99 \\sim C103 \\sim C100 \\sim C104:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C56 \\sim C55 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C50: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C64 \\sim C65 \\sim C63 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C90 \\sim C91 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C8 \\sim C7 \\sim C6 \\sim C5 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C22 \\sim C23 \\sim C24 \\sim C19 \\sim C20 \\sim C21 \\sim C18: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C30 \\sim C29 \\sim C26 \\sim C31 \\sim C32 \\sim C27 \\sim C28: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C85 \\sim C84 \\sim C87 \\sim C86: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C40 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C34: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C10, C11, C13, C15, C12, C14, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C42, C44, C46, C48, C43, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C74, C76, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C19, C21, C23, C20, C22, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C37, C39, C36, C38, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C52, C54, C56, C51, C53, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C66, C68, C65, C67, C69
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C92, C94, C91, C93, C95
 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
 C26, C27, C29, C31, C28, C30, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C102, C103, C104, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C97)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(5)
 Sof(C11)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(5)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(6)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(7)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(7)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(8)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(11)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(11)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(13)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(13)
 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(14)
 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(14)
6.a Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,
 H76C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C102(H10J,H10K,H10L), C103(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C55(H55A,
 H55B,H55C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C),
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C100(H10S,H10T,H10U), C101(H10V,H10W,H10X)
6.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C53(H53A,H53B,H53C)
;
_shelx_res_checksum              6898
_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 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.359