Diphosphine-induced morphological modification in Au nanoclusters and its implications for catalytic activity regulation.
Li, Jialing; Wang, Zhewei; Ye, Jiansheng; Li, Qinzhen; Yang, Sha; Chai, Jinsong; Zhu, Manzhou; Chemical communications (Cambridge, England) 61 (2025) 5146–5149; doi:10.1039/d5cc00438a

data_7134296
_publ_section_title
;
 Diphosphine-induced morphological modification in Au nanoclusters and its
 implications for catalytic activity regulation.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5146
_journal_page_last               5149
_journal_paper_doi               10.1039/d5cc00438a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C270 H336 Au40 P2 S24, 4.5(C7 H8), 3[C7H8], 3[C7H8], 0.5[CH3OH]'
_chemical_formula_sum            'C344 H422 Au40 O0.5 P2 S24'
_chemical_formula_weight         13274.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-02-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                77.5200(10)
_cell_angle_beta                 89.8600(10)
_cell_angle_gamma                76.3700(10)
_cell_formula_units_Z            2
_cell_length_a                   19.7765(2)
_cell_length_b                   22.8122(2)
_cell_length_c                   41.4682(2)
_cell_measurement_reflns_used    107097
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      78.1320
_cell_measurement_theta_min      2.3500
_cell_volume                     17728.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.950
_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    -53.00  14.00   0.50    5.00    --  -49.33  85.00-168.00  134
  2  \w    -19.00  74.00   0.50    5.00    --   49.33 -85.00  72.00  186
  3  \w   -107.00 -80.00   0.50   16.00    -- -104.50  85.00-168.00   54
  4  \w   -169.00-143.00   0.50   16.00    -- -104.50 -85.00  72.00   52
  5  \w   -138.00 -81.00   0.50   16.00    -- -104.50 -85.00  72.00  114
  6  \w     86.00 177.00   0.50   16.00    --  106.85  85.00-168.00  182
  7  \w    -25.00  17.00   0.50    5.00    --  -49.33  38.00 -60.00   84
  8  \w     -9.00  23.00   0.50    5.00    --  -49.33  19.00  90.00   64
  9  \w    -67.00  22.00   0.50    5.00    --  -49.33  77.00 -30.00  178
 10  \w    -14.00  12.00   0.50    5.00    --  -49.33  19.00 -90.00   52
 11  \w    -23.00  21.00   0.50    5.00    --   49.33 -19.00 120.00   88
 12  \w     10.00  46.00   0.50    5.00    --   49.33 -38.00  90.00   72
 13  \w    -15.00  29.00   0.50    5.00    --   49.33 -19.00 150.00   88
 14  \w    -60.00 -32.00   0.50   16.00    -- -104.50  57.00   0.00   56
 15  \w    -60.00 -34.00   0.50   16.00    -- -104.50  57.00  60.00   52
 16  \w   -167.00 -93.00   0.50   16.00    -- -104.50 -57.00-150.00  148
 17  \w   -146.00-103.00   0.50   16.00    -- -104.50 -38.00 -60.00   86
 18  \w   -111.00 -85.00   0.50   16.00    -- -104.50 125.00 120.00   52
 19  \w    -71.00 -45.00   0.50   16.00    -- -104.50 110.00 144.67   52
 20  \w   -173.00 -98.00   0.50   16.00    -- -104.50 -19.00 -30.00  150
 21  \w   -108.00 -82.00   0.50   16.00    -- -104.50 110.00 144.67   52
 22  \w   -109.00 -40.00   0.50   16.00    -- -104.50 115.00  61.72  138
 23  \w   -171.00-126.00   0.50   16.00    -- -104.50 -19.00 -90.00   90
 24  \w     37.00  68.00   0.50   16.00    --  106.85 -57.00   0.00   62
 25  \w     59.00  85.00   0.50   16.00    --  106.85 -99.00  60.00   52
 26  \w     37.00 105.00   0.50   16.00    --  106.85 -99.00-180.00  136
 27  \w     81.00 108.00   0.50   16.00    --  106.85-111.00 -42.28   54
 28  \w     38.00 102.00   0.50   16.00    --  106.85 -99.00 -60.00  128
 29  \w     41.00 149.00   0.50   16.00    --  106.85   0.00-180.00  216
 30  \w     40.00  67.00   0.50   16.00    --  106.85 -57.00  60.00   54
 31  \w     36.00  66.00   0.50   16.00    --  106.85 -57.00  90.00   60
 32  \w     69.00 103.00   0.50   16.00    --  106.85 -99.00  30.00   68
 33  \w    146.00 174.00   0.50   16.00    --  106.85  57.00 -30.00   56
 34  \w     37.00  64.00   0.50   16.00    --  106.85 -99.00  30.00   54
 35  \w    100.00 130.00   0.50   16.00    --  106.85  38.00 150.00   60
 36  \w    151.00 178.00   0.50   16.00    --  106.85  38.00 150.00   54
 37  \w     50.00 103.00   0.50   16.00    --  106.85 -99.00 -30.00  106
 38  \w     56.00 102.00   0.50   16.00    --  106.85-125.00-180.00   92
 39  \w     81.00 107.00   0.50   16.00    --  106.85-109.00-124.56   52
 40  \w     72.00 105.00   0.50   16.00    --  106.85 -99.00  90.00   66
 41  \w     38.00 109.00   0.50   16.00    --  106.85-125.00 -90.00  142
 42  \w     43.00 105.00   0.50   16.00    --  106.85 -99.00   0.00  124
 43  \w     41.00 103.00   0.50   16.00    --  106.85-125.00 -60.00  124
 44  \w     36.00  61.00   0.50   16.00    --  106.85 -57.00-150.00   50
 45  \w     72.00  97.00   0.50   16.00    --  106.85 -85.00  72.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            238069
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.941
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    31.975
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_description       block
_exptl_crystal_F_000             12128
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.088
_refine_diff_density_max         4.384
_refine_diff_density_min         -4.957
_refine_diff_density_rms         0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3500
_refine_ls_number_reflns         72807
_refine_ls_number_restraints     2445
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0870
_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^)+(0.1391P)^2^+449.9138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                60702
_reflns_number_total             72807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00438a2.cif
_cod_data_source_block           Au40
_cod_depositor_comments          'Adding full bibliography for 7134296.cif.'
_cod_original_formula_sum        'C344 H422 Au40 O0.50 P2 S24'
_cod_database_code               7134296
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Restrained distances
 C159-C06W = C127-C06W = C172-C06W
 1.54 with sigma of 0.01
 C103-C1B
 2.5 with sigma of 0.01
 C103-C1A
 2.5 with sigma of 0.01
 C1A-C1B
 2.5 with sigma of 0.01
 C73-C044 = C169-C044 = C310-C044
 1.54 with sigma of 0.01
 C310-C169
 2.5 with sigma of 0.01
 C310-C73
 2.5 with sigma of 0.01
 C169-C73
 2.5 with sigma of 0.01
 C95-C119
 1.54 with sigma of 0.01
 C131-C101
 1.54 with sigma of 0.01
 C06W-C127 \\sim C06W-C1A
 with sigma of 0.02
 C06W-C159 \\sim C06W-C103
 with sigma of 0.02
 C06W-C172 \\sim C06W-C1B
 with sigma of 0.02
 C044-C73 \\sim C044-C73A
 with sigma of 0.02
 C044-C169 \\sim C044-C106
 with sigma of 0.02
 C044-C310 \\sim C044-C1C
 with sigma of 0.02
 C95-C109 \\sim C95-C124
 with sigma of 0.02
 C04G-C88 \\sim C04G-C88A
 with sigma of 0.02
 C04G-C89 \\sim C04G-C89A
 with sigma of 0.02
 C04G-C242 \\sim C04G-C108
 with sigma of 0.02
2. Rigid bond restraints
 C170, C98, C140, C131, C99, C100, C101
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C189, C201, C109, C238, C119, C124, C95
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C182, C48, C46, C146, C66, C57, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C02O \\sim C04B \\sim C05E \\sim C02P \\sim C20 \\sim C043 \\sim C04G \\sim C88
\\sim C89 \\sim C242 \\sim C108 \\sim C89A \\sim C88A: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C02D \\sim C04O \\sim C82 \\sim C69 \\sim C68 \\sim C02R \\sim C06J \\sim C224
\\sim C70 \\sim C03I: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C05N \\sim C06X \\sim C17 \\sim C24 \\sim C49 \\sim C60 \\sim C5 \\sim C129
\\sim C142 \\sim C11: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C024 \\sim C028 \\sim C029 \\sim C02F \\sim C02M \\sim C036 \\sim C067 \\sim
C35 \\sim C91 \\sim C102: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C06W \\sim C127 \\sim C159 \\sim C172 \\sim C103 \\sim C1A \\sim C1B \\sim C05V
\\sim C74 \\sim C03D \\sim C02Q \\sim C056 \\sim C04L: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C55 \\sim C53 \\sim C52 \\sim C58 \\sim C61 \\sim C56 \\sim C117 \\sim C104
\\sim C112 \\sim C67: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq,
Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C03Y) \\sim Ueq,
Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C041) \\sim Ueq,
Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq,
Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C047) \\sim Ueq,
Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq, Uanis(C04A) \\sim Ueq,
Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04J) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C04N) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C04Q) \\sim Ueq,
Uanis(C04R) \\sim Ueq, Uanis(C04S) \\sim Ueq, Uanis(C04T) \\sim Ueq,
Uanis(C04U) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq,
Uanis(C04X) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C051) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C055) \\sim Ueq,
Uanis(C056) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C058) \\sim Ueq,
Uanis(C059) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq,
Uanis(C05F) \\sim Ueq, Uanis(C05H) \\sim Ueq, Uanis(C05I) \\sim Ueq,
Uanis(C05J) \\sim Ueq, Uanis(C05K) \\sim Ueq, Uanis(C05L) \\sim Ueq,
Uanis(C05M) \\sim Ueq, Uanis(C05N) \\sim Ueq, Uanis(C05O) \\sim Ueq,
Uanis(C05P) \\sim Ueq, Uanis(C05Q) \\sim Ueq, Uanis(C05R) \\sim Ueq,
Uanis(C05S) \\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05U) \\sim Ueq,
Uanis(C05V) \\sim Ueq, Uanis(C05W) \\sim Ueq, Uanis(C05X) \\sim Ueq,
Uanis(C05Y) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C061) \\sim Ueq,
Uanis(C062) \\sim Ueq, Uanis(C063) \\sim Ueq, Uanis(C065) \\sim Ueq,
Uanis(C066) \\sim Ueq, Uanis(C067) \\sim Ueq, Uanis(C069) \\sim Ueq,
Uanis(C06B) \\sim Ueq, Uanis(C06C) \\sim Ueq, Uanis(C06D) \\sim Ueq,
Uanis(C06E) \\sim Ueq, Uanis(C06F) \\sim Ueq, Uanis(C06G) \\sim Ueq,
Uanis(C06H) \\sim Ueq, Uanis(C06I) \\sim Ueq, Uanis(C06J) \\sim Ueq,
Uanis(C06K) \\sim Ueq, Uanis(C06L) \\sim Ueq, Uanis(C06M) \\sim Ueq,
Uanis(C06N) \\sim Ueq, Uanis(C06O) \\sim Ueq, Uanis(C06P) \\sim Ueq,
Uanis(C06Q) \\sim Ueq, Uanis(C06R) \\sim Ueq, Uanis(C06S) \\sim Ueq,
Uanis(C06T) \\sim Ueq, Uanis(C06U) \\sim Ueq, Uanis(C06V) \\sim Ueq,
Uanis(C06W) \\sim Ueq, Uanis(C06X) \\sim Ueq, Uanis(C06Y) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C070) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C127)
\\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C247)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C186)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C04O) \\sim Ueq, Uanis(C02D)
\\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C117)
\\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C310)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C259) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C242) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C238) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C260) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C140)
\\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C170) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C1C) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C89A) \\sim Ueq, Uanis(C88A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C103)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C127)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C159)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C172)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C106)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(2)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C169)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C310)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Sof(C108)=Sof(H10V)=Sof(H10W)=Sof(H10X)=Sof(C89A)=Sof(H89D)=Sof(H89E)=
 Sof(H89F)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(3)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C242)=Sof(H24D)=Sof(H24E)=Sof(H24F)=FVAR(3)
 Fixed Sof: C201(0.5) H201(0.5) C189(0.5) H189(0.5) C238(0.5) H238(0.5)
 C124(0.5) H124(0.5) C119(0.5) C109(0.5) H109(0.5) C95(0.5) H95A(0.5) H95B(0.5)
 H95C(0.5) C260(0.5) H260(0.5) C97(0.5) H97(0.5) C150(0.5) H150(0.5) C96(0.5)
 H96(0.5) C143(0.5) C209(0.5) H209(0.5) C211(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C98(0.5) H98(0.5) C140(0.5) H140(0.5) C131(0.5) C100(0.5) H100(0.5) C99(0.5)
 H99(0.5) C170(0.5) H170(0.5) C101(0.5) H10Y(0.5) HD(0.5) HE(0.5)
5.a Riding coordinates:
 C39(H39A,H39B,H39C), C89A(H89D,H89E,H89F)
5.b Aromatic/amide H refined with riding coordinates:
 C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021), C023(H023),
 C027(H027), C029(H029), C02A(H02A), C02B(H02B), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Z(H02Z), C032(H032), C033(H033), C036(H036), C037(H037),
 C038(H038), C039(H039), C03A(H03A), C03D(H03D), C03H(H03H), C03K(H03K),
 C03N(H03N), C03P(H03P), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03X(H03X), C03Z(H03Z), C041(H041), C043(H043), C047(H047), C048(H048),
 C04A(H04D), C04B(H04E), C04C(H04F), C04D(H04G), C04E(H04H), C04J(H04O),
 C04K(H04P), C04L(H04Q), C04M(H04R), C04N(H04S), C04P(H04T), C04S(H04U),
 C04T(H04V), C04U(H04W), C04V(H04X), C04W(H04Y), C04X(H04Z), C04Z(H04),
 C053(H053), C054(H054), C056(H056), C058(H058), C05A(H05G), C05B(H05H),
 C05C(H05I), C05E(H05M), C05F(H05N), C05H(H05Y), C05I(H05O), C05N(H05P),
 C05Q(H05Q), C05R(H05R), C05S(H05S), C05W(H05W), C05X(H05X), C060(H060),
 C063(H063), C065(H065), C069(H069), C06B(H3), C06C(H06C), C06D(H06D),
 C06F(H06F), C06G(H4), C06L(H06L), C06Q(H06T), C06R(H06U), C06V(H06Z),
 C06X(H06), C070(H070), C2(H2), C16(H16), C18(H18), C20(H20), C22(H22),
 C29(H29), C31(H31), C32(H32), C41(H41), C15(H15), C93(H93), C21(H21), C27(H27),
  C24(H24), C60(H60), C26(H26), C56(H56), C52(H52), C36(H36), C53(H53),
 C61(H61), C146(H146), C66(H66), C57(H57), C94(H94), C182(H182), C82(H82),
 C04O(H1), C02R(H02R), C68(H68), C71(H71), C74(H74), C85(H85), C87(H87),
 C259(H259), C81(H81), C76(H76), C201(H201), C189(H189), C238(H238), C124(H124),
  C109(H109), C260(H260), C97(H97), C150(H150), C96(H96), C209(H209), C98(H98),
 C140(H140), C100(H100), C99(H99), C170(H170)
5.c Fitted hexagon refined as free rotating group:
 C146(C46,C66,C57,C94,C182), C69(C82,C04O,C02D,C02R,C68), C85(C87,C259,C81,C77,
 C76), C201(C189,C238,C124,C119,C109), C260(C97,C150,C96,C143,C209), C98(C140,
 C131,C100,C99,C170)
5.d Idealised Me refined as rotating group:
 C02Y(H02C,H02D,H02I), C03I(H03B,H03C,H03E), C042(H04A,H04B,H04C), C04F(H04I,
 H04J,H04K), C04H(H04L,H04M,H04N), C055(H05A,H05B,H05C), C059(H05D,H05E,H05F),
 C05D(H05J,H05K,H05L), C05U(H05T,H05U,H05V), C06H(H06A,H06B,H06E), C06K(H06G,
 H06H,H06I), C06N(H06J,H06K,H06M), C06O(H06N,H06O,H06P), C06P(H06Q,H06R,H06S),
 C06S(H06V,H06W,H06X), C06T(H5,H,HA), C06U(H06Y,HB,HC), C78(H78A,H78B,H78C),
 C127(H12A,H12B,H12C), C159(H15A,H15B,H15C), C172(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C),
 C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C59(H59A,H59B,H59C), C75(H75A,H75B,
 H75C), C80(H80A,H80B,H80C), C91(H91A,H91B,H91C), C102(H10A,H10B,H10C),
 C105(H10D,H10E,H10F), C107(H10G,H10H,H10I), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C10(H10J,H10K,H10L), C4(H4A,H4B,H4C), C63(H63A,H63B,H63C), C5(H5A,H5B,H5C),
 C142(H14A,H14B,H14C), C247(H24A,H24B,H24C), C25(H25A,H25B,H25C), C14(H14D,H14E,
 H14F), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C86(H86A,
 H86B,H86C), C92(H92A,H92B,H92C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C51(H51A,H51B,
 H51C), C48(H48A,H48B,H48C), C62(H62A,H62B,H62C), C186(H18A,H18B,H18C),
 C70(H70A,H70B,H70C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C79(H79A,H79B,
 H79C), C104(H10M,H10N,H10O), C112(H11D,H11E,H11F), C224(H22A,H22B,H22C),
 C235(H23D,H23E,H23F), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C169(H16A,H16B,
 H16C), C310(H31A,H31B,H31C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C242(H24D,H24E,H24F), C95(H95A,H95B,H95C), C211(H21A,H21B,
 H21C), C101(H10Y,HD,HE), C103(H10P,H10Q,H10R), C1A(H1AA,H1AB,H1AC), C1B(H1BA,
 H1BB,H1BC), C73A(H73D,H73E,H73F), C106(H10S,H10T,H10U), C1C(H1CA,H1CB,H1CC),
 C108(H10V,H10W,H10X), C88A(H88D,H88E,H88F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39627
_shelx_hkl_checksum              28022
_shelx_fab_checksum              52726
_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
;