One-pot synthesis of atomically precise chiral PtAg<sub>4</sub> nanoclusters.
Zhang, Yujie; Jia, Hongli; Yan, Bingzheng; Hou, Jian; Guo, Huifang; Li, Qi; Xin, Chengrui; Li, Simin; Dong, Jinrun; Shen, Hui; Chemical communications (Cambridge, England) 61 (2025) 13691–13694; doi:10.1039/d5cc03572d

data_7134863
_publ_section_title
;
 One-pot synthesis of atomically precise chiral PtAg<sub>4</sub>
 nanoclusters.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13691
_journal_page_last               13694
_journal_paper_doi               10.1039/d5cc03572d
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C116 H120 Ag4 Cl P8 Pt, 2(F6 Sb1), 1.5(C4 H10 O), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C122.5 H136 Ag4 Cl2 F12 O1.5 P8 Pt Sb2'
_chemical_formula_weight         3049.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-17 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.55240(10)
_cell_length_b                   15.94210(10)
_cell_length_c                   26.8018(2)
_cell_measurement_reflns_used    43569
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.8290
_cell_measurement_theta_min      3.1020
_cell_volume                     6080.90(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     21.00 114.00   0.50    1.00    --   44.78  56.00  61.00  186
  2  \w     78.00 161.00   0.50    2.00    --   90.07  56.00  61.00  166
  3  \w    129.00 164.00   0.50    2.00    --   90.07 125.00 -90.00   70
  4  \w     19.00  45.00   0.50    2.00    --   90.07 -56.00 -80.00   52
  5  \w     25.00  50.00   0.50    2.00    --   90.07 -45.00-120.00   50
  6  \w     67.00 104.00   0.50    2.00    --   90.07 -77.00-150.00   74
  7  \w     79.00 109.00   0.50    2.00    --   90.07-125.00-120.00   60
  8  \w     54.00  99.00   0.50    2.00    --   90.07-125.00  30.00   90
  9  \w     56.00 117.00   0.50    2.00    --   90.07-125.00  60.00  122
 10  \w     39.00 117.00   0.50    2.00    --   90.07-125.00 150.00  156
 11  \w     33.00 101.00   0.50    1.00    --   44.78-125.00 150.00  136
 12  \w     24.00  51.00   0.50    2.00    --   90.07 -45.00  60.00   54
 13  \w     13.00  44.00   0.50    2.00    --   90.07 -45.00  90.00   62
 14  \w     17.00  57.00   0.50    2.00    --   90.07 -61.00 120.00   80
 15  \w     13.00  38.00   0.50    2.00    --   90.07 -45.00 -30.00   50
 16  \w     14.00  59.00   0.50    1.00    --   44.78 -56.00 -80.00   90
 17  \w     20.00  46.00   0.50    2.00    --   90.07 -77.00-150.00   52
 18  \w     37.00 108.00   0.50    2.00    --   90.07 -94.00-150.00  142
 19  \w    -14.00  38.00   0.50    1.00    --  -43.22  19.00-180.00  104
 20  \w    -41.00 -14.00   0.50    2.00    --  -88.51  45.00 -90.00   54
 21  \w    -35.00  -9.00   0.50    2.00    --  -88.51  30.00 -90.00   52
 22  \w    -35.00  -8.00   0.50    2.00    --  -88.51  30.00 -30.00   54
 23  \w    -39.00 -11.00   0.50    2.00    --  -88.51  45.00   0.00   56
 24  \w    -41.00 -15.00   0.50    2.00    --  -88.51  56.00  61.00   52
 25  \w    -46.00 -14.00   0.50    2.00    --  -88.51  45.00  60.00   64
 26  \w    -35.00 -10.00   0.50    2.00    --  -88.51  30.00  30.00   50
 27  \w    -35.00 -10.00   0.50    2.00    --  -88.51  30.00  60.00   50
 28  \w    -35.00 -10.00   0.50    2.00    --  -88.51  30.00  90.00   50
 29  \w    -35.00 -10.00   0.50    2.00    --  -88.51  30.00 150.00   50
 30  \w      5.00  31.00   0.50    1.00    --  -43.22  56.00  61.00   52
 31  \w    -34.00  -8.00   0.50    2.00    --  -88.51  30.00   0.00   52
 32  \w    -44.00 -11.00   0.50    2.00    --  -88.51  45.00  30.00   66
 33  \w    -48.00 -11.00   0.50    2.00    --  -88.51  45.00-120.00   74
 34  \w    -35.00  -9.00   0.50    2.00    --  -88.51  30.00-180.00   52
 35  \w    -35.00 -10.00   0.50    2.00    --  -88.51  30.00-120.00   50
 36  \w    -35.00 -10.00   0.50    2.00    --  -88.51  30.00-150.00   50
 37  \w    -48.00 -13.00   0.50    2.00    --  -88.51  45.00-180.00   70
 38  \w    -44.00 -13.00   0.50    2.00    --  -88.51  45.00-150.00   62
 39  \w    -67.00 -14.00   0.50    2.00    --  -88.51  61.00-120.00  106
 40  \w    -87.00 -18.00   0.50    2.00    --  -88.51 125.00 -90.00  138
 41  \w    -87.00 -44.00   0.50    2.00    --  -88.51 125.00  30.00   86
 42  \w   -112.00 -20.00   0.50    1.00    --  -43.22 -56.00 -80.00  184
 43  \w    -29.00   6.00   0.50    1.00    --   44.78 -56.00 -80.00   70
 44  \w   -109.00 -70.00   0.50    1.00    --  -43.22-125.00-120.00   78
 45  \w   -117.00 -90.00   0.50    1.00    --  -43.22-125.00-150.00   54
 46  \w   -159.00 -92.00   0.50    2.00    --  -88.51 -56.00 -80.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0584009000
_diffrn_orient_matrix_UB_12      -0.0270646000
_diffrn_orient_matrix_UB_13      -0.0390228000
_diffrn_orient_matrix_UB_21      0.0516773000
_diffrn_orient_matrix_UB_22      0.0849121000
_diffrn_orient_matrix_UB_23      0.0067110000
_diffrn_orient_matrix_UB_31      0.0749657000
_diffrn_orient_matrix_UB_32      -0.0374135000
_diffrn_orient_matrix_UB_33      0.0434717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68998
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        65.890
_diffrn_reflns_theta_max         65.890
_diffrn_reflns_theta_min         3.105
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             3026
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 8413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1797
_refine_ls_number_reflns         20000
_refine_ls_number_restraints     2078
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0760P)^2^+4.2888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.901
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                19327
_reflns_number_total             20000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03572d2.cif
_cod_data_source_block           xl-2-20201220-8
_cod_depositor_comments
'Adding full bibliography for 7134862--7134863.cif.'
_cod_original_formula_sum        'C122.50 H136 Ag4 Cl2 F12 O1.50 P8 Pt Sb2'
_cod_database_code               7134863
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.425
_shelx_estimated_absorpt_t_min   0.197
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C11
 1.5 with sigma of 0.02
 C20-C030 = C03A-C030
 1.52 with sigma of 0.01
 C1H-C1I = C1I-C1J
 1.36 with sigma of 0.02
 C1G-C1H = C1J-C1K = C1K-C1L
 1.37 with sigma of 0.02
 C1G-C1L
 1.38 with sigma of 0.02
 C1B-C1C = C1C-C1D
 1.36 with sigma of 0.02
 C1A-C1B = C1D-C1E = C1E-C1F
 1.37 with sigma of 0.02
 C12-C13 = C15-C17 = C17-C18
 1.37 with sigma of 0.02
 C1A-C1F
 1.38 with sigma of 0.02
 C13-C14 = C14-C15
 1.36 with sigma of 0.02
 Sb2-F3 = Sb2-F4 = Sb2-F6 = Sb2-F8
 1.88 with sigma of 0.02
 C12-C18
 1.38 with sigma of 0.02
 Sb2-F5 = Sb2-F7
 1.87 with sigma of 0.02
 C2-C7
 1.38 with sigma of 0.02
 Sb1-F10 = Sb1-F12
 1.87 with sigma of 0.02
 C3-C4 = C4-C5
 1.36 with sigma of 0.02
 C2-C3 = C5-C6 = C6-C7
 1.37 with sigma of 0.02
 Sb1-F1 = Sb1-F2 = Sb1-F11 = Sb1-F13
 1.88 with sigma of 0.02
 Cl3-C1
 1.771 with sigma of 0.01
 C8-C9
 1.48 with sigma of 0.02
 O2-C10
 1.42 with sigma of 0.02
 O2-C9
 1.41 with sigma of 0.02
 O2-C8 = O2-C11
 2.37 with sigma of 0.04
 C1A-C1E
 2.38 with sigma of 0.04
 C1H-C1J
 2.36 with sigma of 0.04
 C1G-C1I = C1I-C1K = C1J-C1L
 2.37 with sigma of 0.04
 C1G-C1K
 2.38 with sigma of 0.04
 C1A-C1C = C1C-C1E = C1D-C1F
 2.37 with sigma of 0.04
 C1B-C1D
 2.36 with sigma of 0.04
 C12-C14 = C14-C17 = C15-C18
 2.37 with sigma of 0.04
 C13-C15
 2.36 with sigma of 0.04
 C12-C17
 2.38 with sigma of 0.04
 C2-C4 = C4-C6 = C5-C7
 2.37 with sigma of 0.04
 C3-C5
 2.36 with sigma of 0.04
 C2-C6
 2.38 with sigma of 0.04
 C8-C9 \\sim C10-C11
 with sigma of 0.02
 C8-O2 \\sim O2-C11
 with sigma of 0.04
 C1G-C1H \\sim C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1G
 with sigma of 0.02
 C1G-C1K \\sim C1G-C1I \\sim C1K-C1I \\sim C1J-C1H \\sim C1J-C1L \\sim C1L-C1H
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 C1A-C1E \\sim C1A-C1C \\sim C1E-C1C \\sim C1D-C1B \\sim C1D-C1F \\sim C1F-C1B
 with sigma of 0.04
 C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C17 \\sim C17-C18 \\sim C18-C12
 with sigma of 0.02
 C12-C17 \\sim C12-C14 \\sim C17-C14 \\sim C15-C13 \\sim C15-C18 \\sim C18-C13
 with sigma of 0.04
 Sb2-F3 \\sim Sb2-F4 \\sim Sb2-F5 \\sim Sb2-F6 \\sim Sb2-F7 \\sim Sb2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F5 \\sim F3-F6 \\sim F3-F7 \\sim F4-F5 \\sim F4-F7 \\sim F4-F8
\\sim F5-F6 \\sim F5-F8 \\sim F6-F7
 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.04
 C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C2
 with sigma of 0.02
 C2-C6 \\sim C2-C4 \\sim C6-C4 \\sim C5-C3 \\sim C5-C7 \\sim C7-C3
 with sigma of 0.04
 F1-F2 \\sim F1-F10 \\sim F1-F11 \\sim F1-F12 \\sim F2-F10 \\sim F2-F12 \\sim
F2-F13 \\sim F10-F11 \\sim F10-
 F13 \\sim F11-F12 \\sim F11-F13 \\sim F12-F13
 with sigma of 0.04
 Sb1-F1 \\sim Sb1-F2 \\sim Sb1-F10 \\sim Sb1-F11 \\sim Sb1-F12 \\sim Sb1-F13
 with sigma of 0.02
 O2-C9 \\sim O2-C10
 with sigma of 0.02
3. Restrained planarity
 C1H, C1G, C1L, C1K, C1J, C1I, P00E
 with sigma of 0.1
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma of 0.1
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
 C1E, C1D, C1C, C1B, C1A, C1F, P00G
 with sigma of 0.1
 C12, C13, C14, C15, C17, C18
 with sigma of 0.1
 C14, C15, C17, C18, C12, C13, P00D
 with sigma of 0.1
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
4. Rigid bond restraints
 C19, C03V, C03H, C046, C44, C16, C03Z, C041, C040, C03I, C03G, C03N, C04B,
 C048, C03X, C039, C038, C03P, C04A, C047, C035, C03E, C044, C02T, C03C, C03A,
 C030, C03B, C03O
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F03D, Sb07, F02S, F033, F03F, F03R, F045
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C038, P00D, C03V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Sb06, F03S, F049, F18, F00R, F01V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C20 \\sim C03A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C44 \\sim C046 \\sim C03H \\sim C03V \\sim C19 \\sim C16 \\sim C044 \\sim C047
\\sim C04A \\sim C03E \\sim C035 \\sim C02T \\sim C041 \\sim C03Z \\sim C03N
\\sim C040 \\sim C03I \\sim C03G \\sim C03X \\sim C039 \\sim C038 \\sim C048
\\sim C04B \\sim C03P \\sim C03A \\sim C03C \\sim C03O \\sim C03B \\sim C030:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C17 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C038 \\sim P00D \\sim C03V: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F03D \\sim Sb07 \\sim F02S \\sim F033 \\sim F03F \\sim F03R \\sim F045: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Sb2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
F03S \\sim Sb06 \\sim F049 \\sim F18 \\sim F00R \\sim F01V: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Sb1 \\sim F1 \\sim F2 \\sim F10 \\sim F11 \\sim F12 \\sim F13: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C11) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.01
Uanis(C041) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C03N)
\\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C1L) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C03I) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C030) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1F) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C035)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C044) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C047) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C048) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03X) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03V) \\sim Ueq,
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C04B) \\sim Ueq,
Uanis(C048) \\sim Ueq, Uanis(C03X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F045) \\sim Ueq, Uanis(Sb07) \\sim Ueq, Uanis(F02S) \\sim Ueq,
Uanis(F033) \\sim Ueq, Uanis(F03D) \\sim Ueq, Uanis(F03F) \\sim Ueq,
Uanis(F03R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C043) \\sim Ueq, Uanis(C03C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F049) \\sim Ueq, Uanis(Sb06) \\sim Ueq, Uanis(F03S) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F01V) \\sim Ueq, Uanis(F00R) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(Sb1) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(F5) \\sim Ueq, Uanis(Sb2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 O2, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, O2, C9, C8, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C030, C03B, C03O, C03C, C03A, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C041, C1I, C03Z, C03N, C1J, C1K, C03G, C1L, C040, C1G, C1H, C03I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1F, C02T, C1E, C035, C1D, C03E, C044, C04A, C1C, C1B, C1A, C047
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C17, C18, C12, C14, C13, C039, C038, C03P, C04B, C048, C03X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F045, Sb07, F02S, F033, F03D, F03F, F03R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Sb2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1, F1, F2, F10, F11, F12, F13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt2, Pt01, Ag4, Ag04, Ag1, Ag05, Ag03, Ag8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F11, Sb1, F10, F12, F13, F1, F2, F049, Sb06, F03S, F9, F18, F01V, F00R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, Cl1, Cl3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, Sb2, F5, F3, F7, F6, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(Ag1)=Sof(Pt2)=Sof(Ag4)=Sof(Ag8)=1-FVAR(1)
 Sof(Pt01)=Sof(Ag03)=Sof(Ag04)=Sof(Ag05)=FVAR(1)
 Sof(Sb1)=Sof(F1)=Sof(F2)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=1-FVAR(2)
 Sof(Sb06)=Sof(F00R)=Sof(F01V)=Sof(F03S)=Sof(F049)=Sof(F18)=Sof(F9)=FVAR(2)
 Sof(Sb2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=1-FVAR(3)
 Sof(Sb07)=Sof(F02S)=Sof(F033)=Sof(F03D)=Sof(F03F)=Sof(F03R)=Sof(F045)=FVAR(3)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=1-FVAR(4)
 Sof(C16)=Sof(H16)=Sof(C44)=Sof(H44)=Sof(C046)=Sof(H046)=Sof(C03H)=Sof(H03Q)=
 Sof(C03V)=Sof(C19)=Sof(H19)=FVAR(4)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(H18)=1-FVAR(5)
 Sof(C038)=Sof(C039)=Sof(H039)=Sof(C03P)=Sof(H03P)=Sof(C03X)=Sof(H03X)=
 Sof(C048)=Sof(H048)=Sof(C04B)=Sof(H04B)=FVAR(5)
 Sof(H03A)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(6)
 Sof(H030)=Sof(C03A)=Sof(H03D)=Sof(H03E)=Sof(H03F)=FVAR(6)
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=
 Sof(C1E)=Sof(H1E)=Sof(C1F)=1-FVAR(7)
 Sof(C02T)=Sof(C035)=Sof(H035)=Sof(C03E)=Sof(H03L)=Sof(C044)=Sof(H044)=
 Sof(C047)=Sof(H047)=Sof(C04A)=Sof(H04A)=FVAR(7)
 Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=
 Sof(C1K)=Sof(C1L)=Sof(H1L)=1-FVAR(8)
 Sof(C041)=Sof(H041)=Sof(C03Z)=Sof(H03Z)=Sof(C03N)=Sof(H03N)=Sof(C03G)=
 Sof(C03I)=Sof(H03M)=Sof(C040)=Sof(H040)=FVAR(8)
 Fixed Sof: Cl1(0.5) Cl3(0.5) C1(0.5) H1F(0.5) H1K(0.5) O2(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
8.a Riding coordinates:
 C11(H11A,H11B,H11C)
8.b Ternary CH refined with riding coordinates:
 C00V(H00V), C010(H010), C011(H011), C012(H012), C01O(H01O), C022(H022),
 C030(H030), C030(H03A), C03O(H03O)
8.c Secondary CH2 refined with riding coordinates:
 C00S(H00K,H00L), C014(H01A,H01B), C02V(H02T,H02V), C037(H03B,H03C), C03B(H03G,
 H03H), C03J(H03R,H03S), C1(H1F,H1K), C9(H9A,H9B), C10(H10A,H10B)
8.d Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00P(H00P), C00Q(H00Q), C00U(H00U), C00X(H00X),
 C00Y(H00Y), C013(H013), C015(H015), C016(H016), C017(H017), C018(H018),
 C01B(H01C), C01C(H01D), C01D(H01E), C01E(H01F), C01F(H01G), C01G(H01H),
 C01I(H01I), C01K(H01K), C01L(H01L), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01X(H01X), C01Z(H01Z),
 C020(H020), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02B(H02D), C02C(H02E), C02D(H02F), C02E(H02G),
 C02F(H02H), C02H(H02I), C02J(H02J), C02L(H02L), C02M(H02M), C02N(H02N),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02U(H02U), C02W(H02W), C02X(H02X),
 C02Z(H02Z), C031(H031), C032(H032), C034(H034), C035(H035), C036(H036),
 C039(H039), C03E(H03L), C03P(H03P), C03X(H03X), C041(H041), C03Z(H03Z),
 C03N(H03N), C03I(H03M), C040(H040), C043(H043), C044(H044), C047(H047),
 C048(H048), C04A(H04A), C04B(H04B), C16(H16), C44(H44), C046(H046), C03H(H03Q),
  C19(H19), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13),
 C15(H15), C17(H17), C18(H18), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E),
  C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J), C1L(H1L)
8.e Fitted hexagon refined as free rotating group:
 C041(C03Z,C03N,C03G,C03I,C040), C16(C44,C046,C03H,C03V,C19)
8.f Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C), C00K(H00D,H00E,H00F), C00O(H00G,H00H,H00J), C00W(H00N,
 H00O,H00R), C00Z(H00S,H00T,H00W), C02A(H02A,H02B,H02C), C02I(H02K,H02O,H02S),
 C02Y(H02Y,H,HA), C03A(H03D,H03E,H03F), C03C(H03I,H03J,H03K), C8(H8A,H8B,H8C),
 C20(H20A,H20B,H20C)
;
_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 2.415
_oxdiff_exptl_absorpt_empirical_full_min 0.369