An alkynyl-protected Ag<sub>13-<i>x</i></sub>Cu<sub>6+<i>x</i></sub> nanocluster for catalytic hydrogenation.
Gao, Yan-Li; Sun, Xueli; Tang, Xiongkai; Xie, Zhenlang; Tian, Guolong; Nan, Zi-Ang; Yang, Huayan; Shen, Hui; Dalton transactions (Cambridge, England : 2003) 52 (2022) 52–57; doi:10.1039/d2dt03295c

data_7711818
_publ_section_title
;
 An alkynyl-protected Ag<sub>13-<i>x</i></sub>Cu<sub>6+<i>x</i></sub>
 nanocluster for catalytic hydrogenation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              52
_journal_page_last               57
_journal_paper_doi               10.1039/d2dt03295c
_journal_volume                  52
_journal_year                    2022
_chemical_formula_moiety
'C266 H259 Ag11.533 Cu7.467 P6, 1(F18 Sb3), 1(C10 H13)'
_chemical_formula_sum            'C276 H272 Ag11.55 Cu7.45 F18 P6 Sb3'
_chemical_formula_weight         6201.26
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.2220(5)
_cell_length_b                   20.2220(5)
_cell_length_c                   59.983(2)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      51.1230
_cell_measurement_theta_min      4.3660
_cell_volume                     21242.6(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    -18.00  30.00   1.00    2.50    --    0.00 -77.00-180.00   48
  2  \w    -19.00  28.00   1.00    2.50    --    0.00 -77.00-150.00   47
  3  \w    -31.00  66.00   1.00    2.50    --    0.00  19.00  30.00   97
  4  \w    -68.00 -40.00   1.00    2.50    --    0.00-178.00 -60.00   28
  5  \w    -66.00 -40.00   1.00    2.50    --    0.00-178.00 -90.00   26
  6  \w      9.00 104.00   1.00    7.50    --   87.81 -94.00-120.00   95
  7  \w    107.00 158.00   1.00    7.50    --   87.81 125.00-120.00   51
  8  \w     56.00 104.00   1.00    7.50    --   87.81-125.00-150.00   48
  9  \w     34.00 113.00   1.00    7.50    --   87.81-125.00 120.00   79
 10  \w    106.00 148.00   1.00    7.50    --   87.81  77.00 -30.00   42
 11  \w     61.00 107.00   1.00    7.50    --   87.81 -30.00-120.00   46
 12  \w     74.00 143.00   1.00    7.50    --   87.81  61.00 -90.00   69
 13  \w     82.00 123.00   1.00    7.50    --   87.81  45.00 150.00   41
 14  \w     30.00 118.00   1.00    7.50    --   87.81 -77.00 -60.00   88
 15  \w    119.00 158.00   1.00    7.50    --   87.81 125.00 -60.00   39
 16  \w    132.00 158.00   1.00    7.50    --   87.81 125.00-180.00   26
 17  \w     16.00  53.00   1.00    7.50    --   87.81 -30.00-120.00   37
 18  \w     68.00 156.00   1.00    7.50    --   87.81  30.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0769987000
_diffrn_orient_matrix_UB_12      0.0731326000
_diffrn_orient_matrix_UB_13      -0.0042272000
_diffrn_orient_matrix_UB_21      -0.0060998000
_diffrn_orient_matrix_UB_22      -0.0199405000
_diffrn_orient_matrix_UB_23      -0.0249863000
_diffrn_orient_matrix_UB_31      -0.0420741000
_diffrn_orient_matrix_UB_32      0.0446856000
_diffrn_orient_matrix_UB_33      -0.0041891000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            45760
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.478
_diffrn_reflns_theta_max         65.477
_diffrn_reflns_theta_min         3.881
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             9276
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.0088
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.144(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         15833
_refine_ls_number_restraints     1036
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9286
_reflns_number_total             15833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03295c2.cif
_cod_data_source_block           Ag13Cu6
_cod_depositor_comments          'Adding full bibliography for 7711818.cif.'
_cod_original_cell_volume        21242.5(13)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7711818
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.856(16)
 0.144(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{Cu1, Ag1}
{Ag04, Cu04}
4. Restrained distances
 C029-C16A
 1.54 with sigma of 0.02
 C211-C145
 2.5 with sigma of 0.02
 C49B-C84B
 1.54 with sigma of 0.02
 C88-C145
 2.5 with sigma of 0.02
 C226-C37_$1
 1.54 with sigma of 0.02
 C3A-C67A
 2.51 with sigma of 0.02
 C2AA-C226
 2.74 with sigma of 0.02
 C37_$1-C115
 4.33 with sigma of 0.02
 C49A-C4A
 1.54 with sigma of 0.02
 C13-C115
 2.51 with sigma of 0.02
 C4A-C3A
 2.51 with sigma of 0.02
 C115-C52
 2.51 with sigma of 0.02
 C115-C12
 2.51 with sigma of 0.02
 C49B-C4B
 1.54 with sigma of 0.02
 C5-C17
 1.5 with sigma of 0.02
 C56-C22
 1.54 with sigma of 0.02
 C3B-C4B
 2.51 with sigma of 0.02
 C49B-C3B
 1.54 with sigma of 0.02
 C55-C17
 2.5 with sigma of 0.02
 C49A-C3A
 1.54 with sigma of 0.02
 C22-C20
 2.51 with sigma of 0.02
 C22-C44
 2.51 with sigma of 0.02
 C49A-C84A
 1.54 with sigma of 0.02
 C29-C5
 1.398 with sigma of 0.02
 C49B-C67B
 1.54 with sigma of 0.02
 C22-C15
 2.51 with sigma of 0.02
 C67B-C3B
 2.51 with sigma of 0.02
 C49A-C67A
 1.54 with sigma of 0.02
 C20-C15
 2.51 with sigma of 0.02
 C44-C15
 2.51 with sigma of 0.02
 C67A-C4A
 2.51 with sigma of 0.02
 C00I-C138
 1.398 with sigma of 0.02
 C4B-C67B
 2.51 with sigma of 0.02
 C20-C56
 1.54 with sigma of 0.02
 C67A-C84A
 2.51 with sigma of 0.02
 C56-C44
 1.54 with sigma of 0.02
 C84B-C4B
 2.51 with sigma of 0.02
 F47_$3-Sb05
 1.99 with sigma of 0.02
 C84B-C67B
 2.51 with sigma of 0.02
 C20-C44
 2.51 with sigma of 0.02
 C56-C15
 1.54 with sigma of 0.02
 C84B-C3B
 2.51 with sigma of 0.02
 C138-C55
 1.398 with sigma of 0.02
 Sb05-F3_$3
 1.99 with sigma of 0.02
 C4A-C84A
 2.51 with sigma of 0.02
 C138-C138_$1
 2.42 with sigma of 0.02
 C84A-C3A
 2.51 with sigma of 0.02
 H67A-C84B
 2.427 with sigma of 0.02
 C00I-C23
 1.398 with sigma of 0.02
 Sb05-F3_$2
 1.99 with sigma of 0.02
 C29-C23
 1.398 with sigma of 0.02
 C55-C5
 1.398 with sigma of 0.02
 Sb05-F3
 1.99 with sigma of 0.02
 C55-C29_$1
 2.42 with sigma of 0.02
 Sb05-F024
 1.99 with sigma of 0.02
 C029-C21A
 1.54 with sigma of 0.02
 C23_$4-C55_$1
 2.79 with sigma of 0.02
 Sb05-F2
 1.99 with sigma of 0.02
 C138_$1-C29_$4
 2.79 with sigma of 0.02
 F6_$3-Sb05
 1.99 with sigma of 0.02
 Sb05-F59
 1.99 with sigma of 0.02
 C25B-C16A
 2.51 with sigma of 0.02
 Sb03-F5
 1.99 with sigma of 0.02
 Sb03-F00F
 1.99 with sigma of 0.02
 Sb03-F8
 1.99 with sigma of 0.02
 C21A-C25A
 2.51 with sigma of 0.02
 C029-C25B
 1.54 with sigma of 0.02
 C16A-C21B
 2.51 with sigma of 0.02
 C16-C21A
 2.51 with sigma of 0.02
 C21A-C027
 2.51 with sigma of 0.02
 C16A-C027
 2.51 with sigma of 0.02
 C029-C25A
 1.54 with sigma of 0.02
 C029-C16
 1.54 with sigma of 0.02
 C029-C21B
 1.54 with sigma of 0.02
 C145-C12
 1.54 with sigma of 0.02
 C145-C52
 1.54 with sigma of 0.02
 C145-C13
 1.54 with sigma of 0.02
 C13-C12
 2.51 with sigma of 0.02
 C52-C12
 2.51 with sigma of 0.02
 C52-C13
 2.51 with sigma of 0.02
 C21B-C25B
 2.51 with sigma of 0.02
 C25A-C16
 2.51 with sigma of 0.02
 C027-C21B
 2.51 with sigma of 0.02
 C25B-C027
 2.51 with sigma of 0.02
 C16-C027
 2.51 with sigma of 0.02
 C25A-C027
 2.51 with sigma of 0.02
 C61A-C02C
 2.51 with sigma of 0.02
 C61B-C02C
 2.51 with sigma of 0.02
 C7B-C02C
 2.51 with sigma of 0.02
 C7A-C61A
 2.51 with sigma of 0.02
 C61B-C6B
 2.51 with sigma of 0.02
 C8-C7A
 1.54 with sigma of 0.02
 C61A-C6A
 2.51 with sigma of 0.02
 C6A-C7A
 2.51 with sigma of 0.02
 C8-C7B
 1.54 with sigma of 0.02
 C6A-C02C
 2.51 with sigma of 0.02
 C8-C61A
 1.54 with sigma of 0.02
 C7B-C61B
 2.51 with sigma of 0.02
 C61B-C8
 1.54 with sigma of 0.02
 C6B-C7B
 2.51 with sigma of 0.02
 C6B-C8
 1.54 with sigma of 0.02
 C7A-C02C
 2.51 with sigma of 0.02
 C6A-C8
 1.54 with sigma of 0.02
 C6B-C02C
 2.51 with sigma of 0.02
 Sb03-F01U
 1.99 with sigma of 0.02
 F7-Sb03
 1.99 with sigma of 0.02
 F1-Sb03
 1.99 with sigma of 0.02
 H25D-C16A
 1.711 with sigma of 0.02
 H6BA-C6A
 1.234 with sigma of 0.02
 H12D-C115
 2.588 with sigma of 0.02
 H6AA-C02E
 2.286 with sigma of 0.02
 H52A-C88
 2.959 with sigma of 0.02
 H4AA-C4
 3.081 with sigma of 0.02
 H15A-C22
 2.782 with sigma of 0.02
 H61B-C021
 2.615 with sigma of 0.02
 H16D-C21A
 2.472 with sigma of 0.02
 H61D-C61B
 2.051 with sigma of 0.02
 H4BA-C67A
 1.684 with sigma of 0.02
5. Restrained atomic chiral volume
 C115
 fixed at 0 with sigma of 0.1
 C84A
 fixed at 0 with sigma of 0.1
 C84B
 fixed at 0 with sigma of 0.1
6. Restrained planarity
 F3, F6, F47, F59, F3_$2, F6_$2, F47_$2, F59_$2, Sb05, F3_$3, F6_$3, F47_$3,
 F59_$3
 with sigma of 0.01
 F01U, F1, F7, F5, Sb03
 with sigma of 0.1
 C55_$4, C5, C29, C23, C00I, C138_$4
 with sigma of 0.1
7. Uiso/Uaniso restraints and constraints
C145 \\sim C2AA \\sim C226 \\sim C115 \\sim C88 \\sim C104 \\sim C37 \\sim C52
\\sim C202 \\sim C211 \\sim C12 \\sim C13: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Sb05 \\sim F024 \\sim F2 \\sim F3 \\sim F6 \\sim F47 \\sim F59: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F00F \\sim Sb03 \\sim F1 \\sim F7 \\sim F8 \\sim F01U \\sim F5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00Q \\sim C016 \\sim C01X \\sim C028 \\sim C027 \\sim C01J \\sim C029 \\sim
C21B \\sim C25B \\sim C16A \\sim C21A \\sim C25A \\sim C16: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C01T \\sim C00N \\sim C021 \\sim C02C \\sim C02E \\sim C01V \\sim C8 \\sim C6B
\\sim C7B \\sim C61B \\sim C6A \\sim C61A \\sim C7A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Sb0B \\sim F022 \\sim F022 \\sim F022 \\sim F4 \\sim F4 \\sim F4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C120 \\sim C17 \\sim C5 \\sim C00I \\sim C138 \\sim C55 \\sim C23 \\sim C29
\\sim C00G \\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C00U \\sim C01K \\sim C02H \\sim C9 \\sim C90 \\sim C22 \\sim C01Y \\sim C02D
\\sim C56 \\sim C20 \\sim C15 \\sim C44: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C00X \\sim C011 \\sim C2 \\sim C20B \\sim C20A \\sim C80A \\sim C80B \\sim C84A
\\sim C0 \\sim C3 \\sim C4 \\sim C1 \\sim C84B \\sim C49A \\sim C67A \\sim C4A
\\sim C4B \\sim C3A \\sim C49B \\sim C67B \\sim C3B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C20A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C37) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C01Y) = Uanis(C02D) = Uanis(C02H) = Uanis(C9) = Uanis(C90) = Uanis(C22)
Uanis(Cu1) = Uanis(Ag1)
Uanis(Ag04) = Uanis(Cu04)
8. Rigid body (RIGU) restrains
 C01K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22, C90, C9, C02H, C02D, C01Y, C01K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
9. Others
 1*[Sof(Cu1)]+1*[Sof(Ag)]+1*[Sof(Ag1)]=1 with esd of 0
 1*[Sof(Ag2)]+1*[Sof(Ag06)]=1 with esd of 0
 Sof(Cu04)=0.33333*(1-FVAR(7))
 Sof(Ag04)=0.33333*FVAR(7)
 Sof(C20B)=Sof(H20B)=Sof(C2)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=Sof(C84B)=
 Sof(C80B)=Sof(H80B)=Sof(C49B)=Sof(C67B)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(7)
 Sof(C14)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C84A)=Sof(C80A)=Sof(H80A)=
 Sof(C20A)=Sof(H20A)=Sof(C49A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C67A)=
 Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(7)
 Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C25B)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(8)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(8)
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=
 Sof(C61B)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(9)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C61A)=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(9)
 Fixed Sof: F01U(0.33333) C138(0.33333) H138(0.33333) C55(0.33333)
 H55(0.33333) F5(0.33333) F3(0.33333) C145(0.33333) C226(0.33333) C202(0.33333)
 H202(0.33333) C211(0.33333) H211(0.33333) C115(0.33333) C88(0.33333)
 H88(0.33333) C104(0.33333) H104(0.33333) C37(0.33333) C12(0.33333)
 H12D(0.33333) H12E(0.33333) H12F(0.33333) C13(0.33333) H13A(0.33333)
 H13B(0.33333) H13C(0.33333) C52(0.33333) H52A(0.33333) H52B(0.33333)
 H52C(0.33333) F7(0.33333) F1(0.33333) F6(0.33333) F47(0.33333) F59(0.33333)
 C23(0.33333) H23(0.33333) C29(0.33333) H29(0.33333)
10.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C021(H021), C02E(H02E),
 C01V(H01V), C00P(H00P), C00Q(H00Q), C01X(H01X), C028(H028), C01J(H01J),
 C00S(H00S), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013),
 C014(H014), C017(H017), C018(H018), C01A(H01A), C01C(H01C), C01G(H01G),
 C01M(H01M), C01P(H01P), C01R(H01R), C01O(H01O), C00R(H00R), C01I(H01I),
 C025(H025), C01S(H01S), C01E(H01E), C019(H019), C01F(H01F), C01Q(H01Q),
 C01Z(H01Z), C023(H023), C01Y(H01Y), C02D(H02D), C9(H9), C90(H90), C20B(H20B),
 C0(H0), C1(H1), C80B(H80B), C138(H138), C55(H55), C202(H202), C211(H211),
 C88(H88), C104(H104), C3(H3), C4(H4), C80A(H80A), C20A(H20A), C23(H23),
 C29(H29)
10.b Fitted hexagon refined as free rotating group:
 C00N(C021,C02C,C02E,C01V,C01T), C00Q(C016,C01X,C028,C027,C01J), C01R(C01O,
 C00R,C010,C01I,C025), C01S(C01E,C019,C00V,C01F,C01Q), C22(C01Y,C02D,C02H,C9,
 C90), C20B(C2,C0,C1,C84B,C80B), C226(C202,C211,C115,C88,C104), C14(C3,C4,C84A,
 C80A,C20A)
10.c Idealised Me refined as rotating group:
 C21B(H21A,H21B,H21C), C25B(H25A,H25B,H25C), C16A(H16A,H16B,H16C), C6B(H6BA,
 H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C61B(H61A,H61B,H61C), C120(H12A,H12B,H12C),
 C67B(H67A,H67B,H67C), C3B(H3BA,H3BB,H3BC), C12(H12D,H12E,H12F), C13(H13A,H13B,
 H13C), C4B(H4BA,H4BB,H4BC), C52(H52A,H52B,H52C), C4A(H4AA,H4AB,H4AC),
 C67A(H67D,H67E,H67F), C3A(H3AA,H3AB,H3AC), C20(H20C,H20D,H20E), C15(H15A,H15B,
 H15C), C44(H44A,H44B,H44C), C21A(H21D,H21E,H21F), C25A(H25D,H25E,H25F),
 C16(H16D,H16E,H16F), C6A(H6AA,H6AB,H6AC), C61A(H61D,H61E,H61F), C7A(H7AA,H7AB,
 H7AC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              1390
_shelx_hkl_checksum              36311
_shelx_fab_checksum              92657
_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 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.787