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_7047619
_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, 0.7(Br2)'
_chemical_formula_sum            'C80 H144 Br1.41 Cr8 F8 O32'
_chemical_formula_weight         2298.52
_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                 111.427(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.8657(8)
_cell_length_b                   16.5762(3)
_cell_length_c                   44.5490(12)
_cell_measurement_reflns_used    16358
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.0270
_cell_measurement_theta_min      3.3790
_cell_volume                     23967.2(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 0.996
_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     -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      0.0021794000
_diffrn_orient_matrix_UB_12      0.0318838000
_diffrn_orient_matrix_UB_13      -0.0098793000
_diffrn_orient_matrix_UB_21      -0.0186993000
_diffrn_orient_matrix_UB_22      0.0172161000
_diffrn_orient_matrix_UB_23      -0.0001734000
_diffrn_orient_matrix_UB_31      0.0110896000
_diffrn_orient_matrix_UB_32      0.0227791000
_diffrn_orient_matrix_UB_33      0.0139617000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            59591
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.368
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85821
_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    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             9546
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         22679
_refine_ls_number_restraints     1588
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0718P)^2^+94.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16327
_reflns_number_total             22679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03172j2.cif
_cod_data_source_block           exp_54_1_200_00
_cod_depositor_comments
'Adding full bibliography for 7047602--7047620.cif.'
_cod_database_code               7047619
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr8F8O32Br1C80H120
_reflns_odcompleteness_completeness 87.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br4-Br3 \\sim Br2-Br1
 with sigma of 0.02
 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
 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
 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
 Br4-Br3 \\sim Br2-Br1 \\sim Br5-Br6 \\sim Br8-Br7
 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
3. Uiso/Uaniso restraints and constraints
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C94 \\sim C99 \\sim C100: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C40 \\sim C39 \\sim C41 \\sim C42 \\sim C37 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C68 \\sim C74: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C46 \\sim C45 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C34 \\sim C33 \\sim C30 \\sim C29 \\sim C28 \\sim C31 \\sim C32: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C52: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C111 \\sim C112 \\sim C113 \\sim C108 \\sim C110 \\sim C109 \\sim C107: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C86: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C95 \\sim C96 \\sim C94 \\sim C97 \\sim C99 \\sim C100 \\sim C98: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C20 \\sim C21: 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
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C8 \\sim C7: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C105 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C11 \\sim C12 \\sim C10 \\sim C13: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(Br5) \\sim Ueq, Uanis(Br6) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
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
 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
 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
 Br6, Br5
 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
5. Others
 Sof(Br3)=Sof(Br4)=FVAR(1)
 Sof(Br1)=Sof(Br2)=FVAR(2)
 Sof(Br7)=Sof(Br8)=FVAR(3)
 Sof(Br5)=Sof(Br6)=FVAR(4)
 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(5)
 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(5)
 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(6)
 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(6)
 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(7)
 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(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(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(9)
 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(9)
 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(10)
 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(10)
 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(11)
 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(11)
 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(12)
 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(12)
 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(13)
 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(13)
 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(14)
 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(14)
 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(15)
 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(15)
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              37406
_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.874