MOF transmetalation beyond cation substitution: defective distortion of IRMOF-9 in the spotlight
Canossa, Stefano; Fornasari, Luca; Demitri, Nicola; Mattarozzi, Monica; Choquesillo-Lazarte, Duane; Pelagatti, Paolo; Bacchi, Alessia; CrystEngComm 21 (2019) 827–; doi:10.1039/C8CE01808A

data_7231991
_publ_section_title
;
 MOF transmetalation beyond cation substitution: defective distortion of
 IRMOF-9 in the spotlight
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              827
_journal_paper_doi               10.1039/C8CE01808A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C84 H48 Co8 O26)'
_chemical_formula_sum            'C42 H24 Co4 O13'
_chemical_formula_weight         972.33
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-30 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1291(4)
_cell_length_b                   21.8862(5)
_cell_length_c                   26.2493(7)
_cell_measurement_reflns_used    16234
_cell_measurement_temperature    258
_cell_measurement_theta_max      29.6890
_cell_measurement_theta_min      2.1160
_cell_volume                     9840.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      258.0
_diffrn_detector                 'Pilatus 2M detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f      0.00 360.00   0.30    0.50   0.00   0.00   0.00    --  1200
;
_diffrn_measurement_device       'Huber 4-circles Kappa Goniometer'
_diffrn_measurement_device_type  '4-circles Kappa Goniometer'
_diffrn_measurement_method       'Rotation around the Phi axis'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141405000
_diffrn_orient_matrix_UB_12      0.0099348000
_diffrn_orient_matrix_UB_13      0.0236424000
_diffrn_orient_matrix_UB_21      -0.0278076000
_diffrn_orient_matrix_UB_22      0.0180880000
_diffrn_orient_matrix_UB_23      -0.0123627000
_diffrn_orient_matrix_UB_31      -0.0263727000
_diffrn_orient_matrix_UB_32      -0.0244273000
_diffrn_orient_matrix_UB_33      0.0004140000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.883
_diffrn_reflns_theta_max         22.883
_diffrn_reflns_theta_min         1.487
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.656
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       transmetalation
_exptl_crystal_recrystallization_method
'solvothermal synthesis and transmetalation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     2513
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1119
_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^)+(0.3000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3473
_refine_ls_wR_factor_ref         0.3705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5685
_reflns_number_total             7237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01808a2.cif
_cod_data_source_block           IRMOF-9(Co)
_cod_depositor_comments
'Adding full bibliography for 7231989--7231991.cif.'
_cod_database_code               7231991
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C Co O'
_reflns_odcompleteness_completeness 84.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.37
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C1
 1.45 with sigma of 0.02
 C1A-C2A
 1.45 with sigma of 0.02
 O4-C14
 1.25 with sigma of 0.02
 O5-C14
 1.25 with sigma of 0.02
 C5A-C8A
 1.5 with sigma of 0.05
 C5-C8
 1.5 with sigma of 0.05
 C2B-C1B
 1.45 with sigma of 0.02
 O3B-C1B = O3-C1 = O3A-C1A = O2A-C1A = O2-C1 = O2B-C1B
 1.25 with sigma of 0.02
 O4A-C14A = O5A-C14A = O5B-C14B = O4B-C14B
 1.25 with sigma of 0.02
 C11A-C14A = C11B-C14B = C11-C14
 1.45 with sigma of 0.02
 C8B-C5B
 1.5 with sigma of 0.05
 C18-C17
 1.4 with sigma of 0.02
 C20-C21
 1.4 with sigma of 0.02
 C21-C16 = C21-C20 = C20-C19
 1.39 with sigma of 0.02
 C16-C17
 1.4 with sigma of 0.02
 C18-C19
 1.4 with sigma of 0.02
 C19-C20
 1.4 with sigma of 0.02
 C21-C16
 1.4 with sigma of 0.02
 C18-C19 = C18-C17 = C16-C17 = C16-C21 = C21-C20 = C20-C19
 1.4 with sigma of 0.02
 O7-C15
 1.25 with sigma of 0.02
 O6-C15
 1.25 with sigma of 0.02
 O7-C15 = O6-C15
 1.25 with sigma of 0.02
 C16-C15
 1.45 with sigma of 0.02
 C15-C16
 1.45 with sigma of 0.02
 O7A-C15A = O6A-C15A
 1.25 with sigma of 0.02
 C15A-C16A
 1.45 with sigma of 0.02
 O8-C28 = O8A-C28A = O9A-C28A = O9-C28
 1.25 with sigma of 0.02
 C25-C28 = C25A-C28A
 1.45 with sigma of 0.02
 O2A-O3A
 2.25 with sigma of 0.04
 O2-O3
 2.25 with sigma of 0.04
 O3A-O2A
 2.25 with sigma of 0.04
 C2-O3
 2.35 with sigma of 0.04
 C2-O2
 2.35 with sigma of 0.04
 C1-C3
 2.45 with sigma of 0.04
 C7-C1
 2.45 with sigma of 0.02
 C2A-O3A
 2.35 with sigma of 0.04
 C2A-O2A
 2.35 with sigma of 0.04
 O4A-O5A
 2.25 with sigma of 0.04
 C11A-O5A
 2.35 with sigma of 0.04
 C11A-O4A
 2.35 with sigma of 0.04
 O4-O5
 2.25 with sigma of 0.04
 C11-O5
 2.35 with sigma of 0.04
 C11-O4
 2.35 with sigma of 0.04
 O2B-O3B
 2.25 with sigma of 0.04
 C2B-O3B
 2.35 with sigma of 0.04
 C2B-O2B
 2.35 with sigma of 0.04
 O4B-O5B
 2.25 with sigma of 0.04
 C11B-O5B
 2.35 with sigma of 0.04
 C11B-O4B
 2.35 with sigma of 0.04
 C18-C20
 2.48 with sigma of 0.04
 C19-C17
 2.48 with sigma of 0.04
 C18-C16
 2.48 with sigma of 0.04
 C17-C21
 2.48 with sigma of 0.04
 C16-C20
 2.48 with sigma of 0.04
 C21-C19
 2.48 with sigma of 0.04
 O7-O6
 2.35 with sigma of 0.04
 O6-C16
 2.35 with sigma of 0.04
 O7-C16
 2.45 with sigma of 0.04
 C16-O6
 2.45 with sigma of 0.04
 O7A-O6A
 2.35 with sigma of 0.04
 O6A-C16A
 2.45 with sigma of 0.04
 O7A-C16A
 2.45 with sigma of 0.04
 C1B-C3B
 2.4 with sigma of 0.04
 C3-C1
 2.4 with sigma of 0.04
 C1-C7
 2.4 with sigma of 0.04
 C1A-C3A
 2.4 with sigma of 0.04
 C1A-C7A
 2.4 with sigma of 0.04
 C1B-C7B
 2.4 with sigma of 0.04
 C15-C17
 2.5 with sigma of 0.04
 C15-C21
 2.5 with sigma of 0.04
 C15A-C21A
 2.5 with sigma of 0.04
 C15A-C17A
 2.5 with sigma of 0.04
 O8-O9
 2.25 with sigma of 0.04
 O8-C25
 2.4 with sigma of 0.04
 C25-O9
 2.4 with sigma of 0.04
 C28-C24
 2.45 with sigma of 0.04
 C28-C26
 2.45 with sigma of 0.04
 O8A-O9A
 2.25 with sigma of 0.04
 O8A-C25A
 2.35 with sigma of 0.04
 O9A-C25A
 2.35 with sigma of 0.04
 C28A-C26A
 2.45 with sigma of 0.04
 C28A-C24A
 2.45 with sigma of 0.04
3. Restrained planarity
 C7, C6, C4, C3
 with sigma of 0.01
 C2, C1, O3, O2
 with sigma of 0.01
 C2A, C1A, O3A, O2A
 with sigma of 0.01
 C11A, C14A, O4A, O5A
 with sigma of 0.01
 C11, C14, O5, O4
 with sigma of 0.01
 O3B, C1B, O2B, C2B
 with sigma of 0.01
 C7A, C6A, C4B, C3B
 with sigma of 0.01
 C4A, C3A, C7B, C6B
 with sigma of 0.01
 C11B, C14B, O5B, O4B
 with sigma of 0.01
 C16, C21, C20, C19
 with sigma of 0.1
 C20, C21, C15, O7
 with sigma of 0.01
 O6, C15, C16, O7
 with sigma of 0.1
 C16A, O6A, C15A, O7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O2B) \\sim
Ueq, Uanis(O3B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C6B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(O2B)
\\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C20) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(O7A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O5A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(C14B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9A) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C28) \\sim
Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O8A)
\\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
5. Others
 1*[Sof(O4)+Sof(O5)+Sof(C14)+Sof(O2)+Sof(O3)+Sof(C1)+Sof(C12)+Sof(H12)+
 Sof(C11)+Sof(C10)+Sof(H10)+Sof(C9)+Sof(H9)+Sof(C8)+Sof(C13)+Sof(H13)+Sof(C2)+
 Sof(C7)+Sof(H7)+Sof(C6)+Sof(H6)+Sof(C5)+Sof(C4)+Sof(H4)+Sof(C3)+Sof(H3)]+1*
 [Sof(C2B)+Sof(C7B)+Sof(H7B)+Sof(C6B)+Sof(H6B)+Sof(C5B)+Sof(C4B)+Sof(H4B)+
 Sof(C3B)+Sof(H3B)+Sof(O2B)+Sof(O3B)+Sof(C1B)+Sof(O4B)+Sof(O5B)+Sof(C14B)+
 Sof(C11B)+Sof(C10B)+Sof(H10B)+Sof(C9B)+Sof(H9B)+Sof(C8B)+Sof(C13B)+Sof(H13B)+
 Sof(C12B)+Sof(H12B)]+1*[Sof(C2A)+Sof(C7A)+Sof(H7A)+Sof(C6A)+Sof(H6A)+Sof(C5A)+
 Sof(C4A)+Sof(H4A)+Sof(C3A)+Sof(H3A)+Sof(O3A)+Sof(C1A)+Sof(O2A)+Sof(O4A)+
 Sof(O5A)+Sof(C14A)+Sof(C8A)+Sof(C13A)+Sof(H13A)+Sof(C12A)+Sof(H12A)+Sof(C11A)+
 Sof(C10A)+Sof(H10A)+Sof(C9A)+Sof(H9A)]=1 with esd of 0.0001
 Sof(O4)=Sof(O5)=Sof(C14)=Sof(O2)=Sof(O3)=Sof(C1)=Sof(C12)=Sof(H12)=Sof(C11)=
 Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(C13)=Sof(H13)=Sof(C2)=Sof(C7)=
 Sof(H7)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(C2B)=Sof(C7B)=Sof(H7B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(C4B)=Sof(H4B)=
 Sof(C3B)=Sof(H3B)=Sof(O2B)=Sof(O3B)=Sof(C1B)=Sof(O4B)=Sof(O5B)=Sof(C14B)=
 Sof(C11B)=Sof(C10B)=Sof(H10B)=Sof(C9B)=Sof(H9B)=Sof(C8B)=Sof(C13B)=Sof(H13B)=
 Sof(C12B)=Sof(H12B)=FVAR(2)
 Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(H3A)=Sof(O3A)=Sof(C1A)=Sof(O2A)=Sof(O4A)=Sof(O5A)=Sof(C14A)=
 Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(C10A)=Sof(H10A)=
 Sof(C9A)=Sof(H9A)=FVAR(3)
 Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=
 Sof(C22A)=Sof(C27A)=Sof(H27A)=Sof(O9A)=Sof(O8A)=Sof(C28A)=Sof(C20A)=Sof(H20A)=
 Sof(C19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C21A)=
 Sof(H21A)=Sof(O6A)=Sof(C15A)=Sof(O7A)=0.5*(1-FVAR(5))
 Sof(O9)=Sof(O8)=Sof(C28)=Sof(O6)=Sof(C25)=Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=
 Sof(C22)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=Sof(C15)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(H21)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(O7)=0.5*FVAR(5)
 Fixed X: C25(-0.012951) C24(-0.04562) C23(-0.134609) C22(-0.17398) C27(-
 0.13651) C26(-0.053091) C15(0.49123) C15A(0.490769)
 Fixed Y: C25(0.84989) C24(0.90119) C23(0.90358) C22(0.84427) C27(0.790609)
 C26(0.79217) C15(0.83928) C15A(0.836569)
 Fixed Z: O9(0.504) O8(0.504) C28(0.504) C25(0.504) C24(0.504) C23(0.504)
 C22(0.504) C27(0.504) C26(0.504) C15(0.504) C15A(0.502)
6.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C27(H27), C26(H26), C12(H12), C10(H10), C9(H9), C13(H13),
 C7(H7), C6(H6), C4(H4), C3(H3), C20(H20), C21(H21), C17(H17), C18(H18),
 C26A(H26A), C24A(H24A), C23A(H23A), C27A(H27A), C7A(H7A), C6A(H6A), C4A(H4A),
 C3A(H3A), C7B(H7B), C6B(H6B), C4B(H4B), C3B(H3B), C13A(H13A), C12A(H12A),
 C10A(H10A), C9A(H9A), C10B(H10B), C9B(H9B), C13B(H13B), C12B(H12B), C20A(H20A),
  C18A(H18A), C17A(H17A), C21A(H21A)
6.b Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C2(C7,C6,C5,C4,C3), C20(C21,C16,C17,C18,C19),
 C26A(C25A,C24A,C23A,C22A,C27A), C2A(C7A,C6A,C5A,C4A,C3A), C2B(C7B,C6B,C5B,C4B,
 C3B), C8A(C13A,C12A,C11A,C10A,C9A), C11B(C10B,C9B,C8B,C13B,C12B), C20A(C19A,
 C18A,C17A,C16A,C21A)
;
_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 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.576