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_7047612
_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 I0.13 O32, 0.06(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.26 O32'
_chemical_formula_weight         2218.46
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.190(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7258(10)
_cell_length_b                   16.5727(5)
_cell_length_c                   44.528(2)
_cell_measurement_reflns_used    18314
_cell_measurement_temperature    199.73(10)
_cell_measurement_theta_max      26.9120
_cell_measurement_theta_min      1.5690
_cell_volume                     23893.2(16)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.73(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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    -69.00 -36.00   1.00    6.00    --   19.70  43.00-103.00   33
  2  \w    -66.00  78.00   1.00    6.00    --   19.70  60.00   0.00  144
  3  \w     82.00 108.00   1.00    6.00    --   19.70  60.00   0.00   26
  4  \w     -3.00  23.00   1.00    6.00    --   19.70  60.00 -90.00   26
  5  \w     76.00 102.00   1.00    6.00    --   19.70  60.00 -90.00   26
  6  \w     -7.00  88.00   1.00    6.00    --   19.70  43.00-103.00   95
;
_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      0.0087896000
_diffrn_orient_matrix_UB_12      -0.0274704000
_diffrn_orient_matrix_UB_13      -0.0079330000
_diffrn_orient_matrix_UB_21      0.0196008000
_diffrn_orient_matrix_UB_22      0.0051354000
_diffrn_orient_matrix_UB_23      0.0123940000
_diffrn_orient_matrix_UB_31      -0.0043625000
_diffrn_orient_matrix_UB_32      -0.0323903000
_diffrn_orient_matrix_UB_33      0.0086683000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            68754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.556
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57734
_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    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             9261
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24279
_refine_ls_number_restraints     1623
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0610P)^2^+117.0130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16042
_reflns_number_total             24279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03172j2.cif
_cod_data_source_block           lrepw157_3_200_00
_cod_depositor_comments
'Adding full bibliography for 7047602--7047620.cif.'
_cod_database_code               7047612
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr8F8O32C80H144I
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.730
_reflns_odcompleteness_completeness 84.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I2-I1 = I4-I3
 2.67 with sigma of 0.02
 C106-C102 \\sim C106-C104 \\sim C102-C104 \\sim C105-C107 \\sim C105-C103
\\sim C107-C103
 with sigma of 0.004
 C101-C100 \\sim C101-C106 \\sim C101-C102 \\sim C101-C104 \\sim C101-C105
\\sim C101-C107 \\sim C101-
 C103
 with sigma of 0.002
 C51-C49 \\sim C51-C53 \\sim C49-C53 \\sim C54-C50 \\sim C54-C52 \\sim C50-C52
 with sigma of 0.004
 C48-C47 \\sim C48-C51 \\sim C48-C49 \\sim C48-C53 \\sim C48-C54 \\sim C48-C50
\\sim C48-C52
 with sigma of 0.002
 C67-C65 \\sim C67-C69 \\sim C65-C69 \\sim C70-C66 \\sim C70-C68 \\sim C66-C68
 with sigma of 0.004
 C64-C63 \\sim C64-C67 \\sim C64-C65 \\sim C64-C69 \\sim C64-C70 \\sim C64-C66
\\sim C64-C68
 with sigma of 0.002
 C85-C83 \\sim C85-C81 \\sim C83-C81 \\sim C82-C84 \\sim C82-C86 \\sim C84-C86
 with sigma of 0.004
 C80-C79 \\sim C80-C85 \\sim C80-C83 \\sim C80-C81 \\sim C80-C82 \\sim C80-C84
\\sim C80-C86
 with sigma of 0.002
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C27-C25 \\sim C27-C29 \\sim C25-C29 \\sim C26-C30 \\sim C26-C28 \\sim C30-C28
 with sigma of 0.004
 C24-C23 \\sim C24-C27 \\sim C24-C25 \\sim C24-C29 \\sim C24-C26 \\sim C24-C30
\\sim C24-C28
 with sigma of 0.002
 C61-C57 \\sim C61-C59 \\sim C57-C59 \\sim C62-C58 \\sim C62-C60 \\sim C58-C60
 with sigma of 0.004
 C56-C55 \\sim C56-C61 \\sim C56-C57 \\sim C56-C59 \\sim C56-C62 \\sim C56-C58
\\sim C56-C60
 with sigma of 0.002
 C33-C35 \\sim C33-C37 \\sim C35-C37 \\sim C38-C36 \\sim C38-C34 \\sim C36-C34
 with sigma of 0.004
 C32-C31 \\sim C32-C33 \\sim C32-C35 \\sim C32-C37 \\sim C32-C38 \\sim C32-C36
\\sim C32-C34
 with sigma of 0.002
 C13-C12 \\sim C13-C11 \\sim C12-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C12 \\sim C10-C11
 with sigma of 0.002
 C17-C15 \\sim C17-C16 \\sim C15-C16
 with sigma of 0.004
 C14-C9 \\sim C14-C17 \\sim C14-C15 \\sim C14-C16
 with sigma of 0.002
 C91-C89 \\sim C91-C93 \\sim C89-C93 \\sim C92-C94 \\sim C92-C90 \\sim C94-C90
 with sigma of 0.004
 C88-C87 \\sim C88-C91 \\sim C88-C89 \\sim C88-C93 \\sim C88-C92 \\sim C88-C94
\\sim C88-C90
 with sigma of 0.002
 C78-C74 \\sim C78-C76 \\sim C74-C76 \\sim C75-C77 \\sim C75-C73 \\sim C77-C73
 with sigma of 0.006
 C72-C71 \\sim C72-C78 \\sim C72-C74 \\sim C72-C76 \\sim C72-C75 \\sim C72-C77
\\sim C72-C73
 with sigma of 0.003
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C46-C42 \\sim C46-C44 \\sim C42-C44
 with sigma of 0.004
 C40-C39 \\sim C40-C45 \\sim C40-C43 \\sim C40-C41 \\sim C40-C46 \\sim C40-C42
\\sim C40-C44
 with sigma of 0.002
 I2-I1 \\sim I4-I3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C32 \\sim C33 \\sim C35 \\sim C37 \\sim C34 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C11 \\sim C15 \\sim C13 \\sim C14 \\sim C10 \\sim C16 \\sim C12 \\sim C17:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C82 \\sim C81 \\sim C86 \\sim C85 \\sim C84 \\sim C83 \\sim C80: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C93 \\sim C94 \\sim C89 \\sim C90 \\sim C92 \\sim C91 \\sim C88: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C52 \\sim C51 \\sim C48 \\sim C49 \\sim C50: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C75 \\sim C74 \\sim C73 \\sim C78 \\sim C77 \\sim C72: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C29 \\sim C24 \\sim C30 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C70 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C64: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C40: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
I2 \\sim I4 \\sim I1 \\sim I3: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 C101, C102, C104, C106, C103, C105, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C49, C51, C53, C50, C52, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C64, C65, C67, C69, C66, C68, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C80, C81, C83, C85, C82, C84, C86
 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
 C24, C25, C27, C29, C26, C28, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C56, C57, C59, C61, C58, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C96
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C35, C37, C34, C36, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C88, C89, C91, C93, C90, C92, C94
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C74, C76, C78, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C41, C43, C45, C42, C44, C46
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 I2, I3, I1, I4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 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(2)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C105)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(3)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(3)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(4)
 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(4)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(5)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(5)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(6)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(6)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(7)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(7)
 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(8)
 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(8)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(9)
 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(9)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(10)
 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(10)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(11)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(11)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(12)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(12)
 Sof(I3)=Sof(I4)=FVAR(13)
 Sof(I1)=Sof(I2)=FVAR(14)
6.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,
 H7C), C11(H11S,H11T,H11U), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C58(H58A,
 H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C103(H10J,H10K,H10L), C105(H10M,H10N,H10O), C107(H10P,H10Q,H10R)
;
_shelx_res_checksum              24462
_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 2.049
_oxdiff_exptl_absorpt_empirical_full_min 0.629