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_7047618
_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, 0.23(Br2)'
_chemical_formula_sum            'C80 H144 Br0.46 Cr8 F8 O32'
_chemical_formula_weight         2222.40
_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                 111.247(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.8212(8)
_cell_length_b                   16.6141(3)
_cell_length_c                   44.6966(12)
_cell_measurement_reflns_used    16745
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.4900
_cell_measurement_theta_min      3.3790
_cell_volume                     24100.4(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_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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     -7.00  18.08   0.38   28.77    --   17.70  58.00 -61.00   66
  2  \w    -56.00  91.82   0.38   28.77    --   17.70  60.00 -90.00  389
  3  \w    -19.00  90.06   0.38   28.77    --   17.70  57.00   0.00  287
;
_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      0.0022928000
_diffrn_orient_matrix_UB_12      0.0308500000
_diffrn_orient_matrix_UB_13      -0.0102052000
_diffrn_orient_matrix_UB_21      -0.0184311000
_diffrn_orient_matrix_UB_22      0.0182966000
_diffrn_orient_matrix_UB_23      -0.0000703000
_diffrn_orient_matrix_UB_31      0.0115086000
_diffrn_orient_matrix_UB_32      0.0231891000
_diffrn_orient_matrix_UB_33      0.0136248000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            60002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.391
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85270
_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    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             9280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         22815
_refine_ls_number_restraints     1627
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0804P)^2^+88.3001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16548
_reflns_number_total             22815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03172j2.cif
_cod_data_source_block           exp_54_2_200_00
_cod_depositor_comments
'Adding full bibliography for 7047602--7047620.cif.'
_cod_original_cell_volume        24100.3(11)
_cod_database_code               7047618
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr8F8O32Br1C80H120
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.875
_reflns_odcompleteness_completeness 86.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C39 \\sim C37-C41 \\sim C39-C41 \\sim C40-C42 \\sim C40-C38 \\sim C42-C38
 with sigma of 0.004
 C36-C35 \\sim C36-C37 \\sim C36-C39 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C38
 with sigma of 0.002
 C73-C69 \\sim C73-C71 \\sim C69-C71 \\sim C72-C74 \\sim C72-C70 \\sim C74-C70
 with sigma of 0.004
 C68-C67 \\sim C68-C73 \\sim C68-C69 \\sim C68-C71 \\sim C68-C72 \\sim C68-C74
\\sim C68-C70
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C47-C45 \\sim C46-C48 \\sim C46-C50 \\sim C48-C50
 with sigma of 0.004
 C44-C43 \\sim C44-C49 \\sim C44-C47 \\sim C44-C45 \\sim C44-C46 \\sim C44-C48
\\sim C44-C50
 with sigma of 0.002
 C34-C30 \\sim C34-C32 \\sim C30-C32 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C34 \\sim C28-C30 \\sim C28-C32 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C19-C17 \\sim C19-C21 \\sim C17-C21 \\sim C16-C18 \\sim C16-C20 \\sim C18-C20
 with sigma of 0.004
 C15-C14 \\sim C15-C19 \\sim C15-C17 \\sim C15-C21 \\sim C15-C16 \\sim C15-C18
\\sim C15-C20
 with sigma of 0.002
 C56-C54 \\sim C56-C58 \\sim C54-C58 \\sim C57-C53 \\sim C57-C55 \\sim C53-C55
 with sigma of 0.004
 C52-C51 \\sim C52-C56 \\sim C52-C54 \\sim C52-C58 \\sim C52-C57 \\sim C52-C53
\\sim C52-C55
 with sigma of 0.002
 C89-C87 \\sim C89-C91 \\sim C87-C91 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C86-C85 \\sim C86-C89 \\sim C86-C87 \\sim C86-C91 \\sim C86-C92 \\sim C86-C88
\\sim C86-C90
 with sigma of 0.002
 C63-C61 \\sim C63-C65 \\sim C61-C65 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C60-C59 \\sim C60-C63 \\sim C60-C61 \\sim C60-C65 \\sim C60-C62 \\sim C60-C64
\\sim C60-C66
 with sigma of 0.002
 C5-C3 \\sim C5-C7 \\sim C3-C7 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C5 \\sim C2-C3 \\sim C2-C7 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 Br4-Br2 \\sim Br5-Br1
 with sigma of 0.002
 C110-C108 \\sim C110-C112 \\sim C108-C112 \\sim C109-C111 \\sim C109-C113
\\sim C111-C113
 with sigma of 0.004
 C107-C106 \\sim C107-C110 \\sim C107-C108 \\sim C107-C112 \\sim C107-C109
\\sim C107-C111 \\sim C107-
 C113
 with sigma of 0.002
 C99-C97 \\sim C99-C95 \\sim C97-C95 \\sim C98-C100 \\sim C98-C96 \\sim C100-C96
 with sigma of 0.004
 C94-C93 \\sim C94-C99 \\sim C94-C97 \\sim C94-C95 \\sim C94-C98 \\sim C94-C100
\\sim C94-C96
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C42 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C11 \\sim C10 \\sim C12 \\sim C13: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C5 \\sim C4 \\sim C8 \\sim C7 \\sim C2 \\sim C6 \\sim C3: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C91 \\sim C86 \\sim C90 \\sim C89 \\sim C88 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C61 \\sim C62 \\sim C60 \\sim C64 \\sim C63 \\sim C66 \\sim C65: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C45 \\sim C50 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C34 \\sim C28 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C29: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C58 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C52: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C68 \\sim C73 \\sim C74: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Br4 \\sim Br5 \\sim Br2 \\sim Br1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C18 \\sim C19 \\sim C20 \\sim C16 \\sim C17 \\sim C15 \\sim C21: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C113 \\sim C112 \\sim C111 \\sim C110 \\sim C107 \\sim C108 \\sim C109: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C98 \\sim C99 \\sim C100 \\sim C95 \\sim C96 \\sim C97 \\sim C94: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C94)
\\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, C37, C39, C41, C38, C40, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 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
 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
 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
 C15, C17, C19, C21, C16, C18, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C54, C56, C58, C53, C55, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C86, C87, C89, C91, C88, C90, C92
 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 0.004 and sigma for 1-3 distances of 0.004
 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
 C11, C10, C12, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C107, C108, C110, C112, C109, C111, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C94, C95, C97, C99, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(1)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 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(3)
 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(3)
 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(4)
 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(4)
 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(5)
 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(5)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(6)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(6)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(7)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(7)
 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(8)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=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(C109)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C111)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=Sof(C113)=Sof(H11M)=Sof(H11N)=Sof(H11O)=1-FVAR(10)
 Sof(C108)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C110)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(10)
 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(11)
 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(11)
 Sof(Br1)=Sof(Br5)=FVAR(12)
 Sof(Br2)=Sof(Br4)=FVAR(13)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C95(H95A,H95B,
 H95C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C108(H10J,H10K,H10L),
 C110(H11D,H11E,H11F), C112(H11G,H11H,H11I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
  C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C100(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C111(H11J,
 H11K,H11L), C113(H11M,H11N,H11O)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              15341
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.814