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_7134862
_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 Sb), 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
_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
;
2025-07-23 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2094(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.58810(8)
_cell_length_b                   15.94377(8)
_cell_length_c                   26.82398(14)
_cell_measurement_reflns_used    57510
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      65.7770
_cell_measurement_theta_min      2.8050
_cell_volume                     6097.85(6)
_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
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    -56.00  32.00   0.50    2.00    --  -43.22  66.00 -46.00  176
  2  \w    -23.00  38.00   0.50    2.00    --  -43.22  19.00  90.00  122
  3  \w    -39.00 -12.00   0.50    3.00    --  -88.51  45.00 -60.00   54
  4  \w    -35.00 -10.00   0.50    3.00    --  -88.51  30.00-120.00   50
  5  \w    -34.00  -8.00   0.50    3.00    --  -88.51  30.00 -90.00   52
  6  \w    -34.00  -8.00   0.50    3.00    --  -88.51  30.00-150.00   52
  7  \w    -64.00 -38.00   0.50    3.00    --  -88.51  66.00 -46.00   52
  8  \w    -35.00  -9.00   0.50    3.00    --  -88.51  30.00 -30.00   52
  9  \w    -43.00  36.00   0.50    2.00    --  -43.22  38.00-150.00  158
 10  \w    -41.00 -15.00   0.50    3.00    --  -88.51 125.00-180.00   52
 11  \w    -74.00 -47.00   0.50    3.00    --  -88.51 125.00-180.00   54
 12  \w    -91.00 -17.00   0.50    3.00    --  -88.51 125.00  60.00  148
 13  \w    -42.00 -11.00   0.50    3.00    --  -88.51  45.00 150.00   62
 14  \w    -51.00 -11.00   0.50    3.00    --  -88.51  45.00  90.00   80
 15  \w    -88.00 -18.00   0.50    2.00    --  -43.22 -66.00 179.00  140
 16  \w    -94.00 -58.00   0.50    3.00    --  -88.51 -77.00  60.00   72
 17  \w   -107.00 -67.00   0.50    3.00    --  -88.51 -61.00 120.00   80
 18  \w   -118.00 -71.00   0.50    2.00    --  -43.22-125.00 -30.00   94
 19  \w   -117.00 -81.00   0.50    2.00    --  -43.22-125.00-150.00   72
 20  \w     35.00 101.00   0.50    2.00    --   44.78-125.00  30.00  132
 21  \w     64.00 103.00   0.50    3.00    --   90.07-125.00  30.00   78
 22  \w     55.00 113.00   0.50    3.00    --   90.07-125.00 -60.00  116
 23  \w     60.00 106.00   0.50    3.00    --   90.07-125.00-180.00   92
 24  \w     43.00 117.00   0.50    3.00    --   90.07-125.00-150.00  148
 25  \w     29.00  62.00   0.50    3.00    --   90.07 -61.00 -30.00   66
 26  \w     19.00 109.00   0.50    3.00    --   90.07 -94.00 -90.00  180
 27  \w     35.00 112.00   0.50    3.00    --   90.07-125.00  60.00  154
 28  \w     37.00  73.00   0.50    3.00    --   90.07 -66.00 179.00   72
 29  \w     13.00  39.00   0.50    3.00    --   90.07 -45.00  60.00   52
 30  \w     14.00  47.00   0.50    3.00    --   90.07 -45.00  30.00   66
 31  \w     18.00  50.00   0.50    3.00    --   90.07 -45.00 -30.00   64
 32  \w     72.00  97.00   0.50    2.00    --   44.78  66.00 -46.00   50
 33  \w     67.00 150.00   0.50    3.00    --   90.07  66.00 -46.00  166
 34  \w    129.00 154.00   0.50    3.00    --   90.07 125.00-150.00   50
 35  \w     96.00 121.00   0.50    3.00    --   90.07 125.00 150.00   50
 36  \w    -28.00   1.00   0.50    2.00    --   44.78 -66.00 179.00   58
 37  \w   -155.00 -65.00   0.50    3.00    --  -88.51 -66.00 179.00  180
 38  \w   -146.00-100.00   0.50    3.00    --  -88.51 -77.00  60.00   92
 39  \w   -158.00-117.00   0.50    3.00    --  -88.51 -61.00 120.00   82
;
_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      -0.0748267000
_diffrn_orient_matrix_UB_12      0.0538285000
_diffrn_orient_matrix_UB_13      0.0177161000
_diffrn_orient_matrix_UB_21      -0.0072398000
_diffrn_orient_matrix_UB_22      -0.0659371000
_diffrn_orient_matrix_UB_23      0.0409922000
_diffrn_orient_matrix_UB_31      0.0776036000
_diffrn_orient_matrix_UB_32      0.0457276000
_diffrn_orient_matrix_UB_33      0.0381913000
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       -31
_diffrn_reflns_number            64923
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        65.782
_diffrn_reflns_theta_max         65.782
_diffrn_reflns_theta_min         3.099
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58278
_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    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             3026
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 8374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1797
_refine_ls_number_reflns         19678
_refine_ls_number_restraints     1975
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+11.6943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.863
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                19407
_reflns_number_total             19678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03572d2.cif
_cod_data_source_block           xl-2-1214-c2
_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               7134862
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.277
_shelx_estimated_absorpt_t_min   0.132
_reflns_odcompleteness_completeness 99.98
_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
 Sb1-F1 = Sb1-F2 = Sb1-F11 = Sb1-F13
 1.88 with sigma of 0.02
 Sb1-F10 = Sb1-F12
 1.87 with sigma of 0.02
 Sb2-F3 = Sb2-F4 = Sb2-F6 = Sb2-F8
 1.88 with sigma of 0.02
 Sb2-F5 = Sb2-F7
 1.87 with sigma of 0.02
 C1N-C1O = C1O-C1P
 1.36 with sigma of 0.02
 C1M-C1R
 1.38 with sigma of 0.02
 C20-C02E = C03O-C02E
 1.52 with sigma of 0.01
 C1M-C1N = C1P-C1Q = C1Q-C1R
 1.37 with sigma of 0.02
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl3-C13 = Cl4-C13
 1.77 with sigma of 0.01
 C6-C14
 1.52 with sigma of 0.01
 Cl4-C13
 1.77 with sigma of 0.02
 O2-C15 = O2-C14
 1.42 with sigma of 0.01
 Cl3-C13
 1.78 with sigma of 0.02
 C1A-C1B = C1D-C1E = C1E-C1F
 1.37 with sigma of 0.02
 C1G-C1L
 1.38 with sigma of 0.02
 C1H-C1I = C1I-C1J
 1.36 with sigma of 0.02
 C15-C19
 1.5 with sigma of 0.02
 C1G-C1H = C1J-C1K = C1K-C1L
 1.37 with sigma of 0.02
 C1A-C1F
 1.38 with sigma of 0.02
 C1B-C1C = C1C-C1D
 1.36 with sigma of 0.02
 Cl3-Cl4
 2.92 with sigma of 0.04
 C1N-C1P
 2.36 with sigma of 0.04
 C1M-C1O = C1O-C1Q = C1P-C1R
 2.37 with sigma of 0.04
 C1M-C1Q
 2.38 with sigma of 0.04
 O2-C6 = O2-C19
 2.4 with sigma of 0.04
 C1A-C1E
 2.38 with sigma of 0.04
 C1A-C1C = C1C-C1E = C1D-C1F
 2.37 with sigma of 0.04
 C1G-C1K
 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
 C15-C14
 2.4 with sigma of 0.01
 C1B-C1D
 2.36 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
 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
 C1M-C1N \\sim C1N-C1O \\sim C1O-C1P \\sim C1P-C1Q \\sim C1Q-C1R \\sim C1R-C1M
 with sigma of 0.02
 C6-C14 \\sim C15-C19
 with sigma of 0.02
 C1M-C1Q \\sim C1M-C1O \\sim C1Q-C1O \\sim C1P-C1N \\sim C1P-C1R \\sim C1R-C1N
 with sigma of 0.04
 O2-C14 \\sim O2-C15
 with sigma of 0.02
 C6-O2 \\sim O2-C19
 with sigma of 0.04
 C1A-C1E \\sim C1A-C1C \\sim C1E-C1C \\sim C1D-C1B \\sim C1D-C1F \\sim C1F-C1B
 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
 C1G-C1K \\sim C1G-C1I \\sim C1K-C1I \\sim C1J-C1H \\sim C1J-C1L \\sim C1L-C1H
 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
3. Restrained planarity
 C1M, C1N, C1O, C1P, C1Q, C1R
 with sigma of 0.1
 C1D, C1E, C1F, C1A, C1B, C1C, P0E
 with sigma of 0.1
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma of 0.1
 C1I, C1H, C1G, C1L, C1K, C1J, P0F
 with sigma of 0.1
 C1O, C1P, C1Q, C1R, C1M, C1N, P0G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
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
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
C1M \\sim C1N \\sim C1O \\sim C1P \\sim C1Q \\sim C1R: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C20 \\sim C03O: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
O2 \\sim C6 \\sim C14 \\sim C15 \\sim C19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim Cl4 \\sim C13: 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
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
Uanis(F03U) \\sim Ueq, Uanis(F00H) \\sim Ueq, Uanis(F00V) \\sim Ueq,
Uanis(F03J) \\sim Ueq, Uanis(F03V) \\sim Ueq, Uanis(F03Y) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(F02Q) \\sim Ueq, Uanis(Sb07) \\sim Ueq, Uanis(F02S) \\sim Ueq,
Uanis(F038) \\sim Ueq, Uanis(F03K) \\sim Ueq, Uanis(F03M) \\sim Ueq, Uanis(F9)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C03N) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(F13) \\sim Ueq, Uanis(Sb1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F1) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Ag5) \\sim Ueq, Uanis(Pt3) \\sim Ueq, Uanis(Ag4) \\sim Ueq, Uanis(Ag3)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C03O) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(F5) \\sim Ueq, Uanis(Sb2) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C03G)
\\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.01
Uanis(Cl3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C03E)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C1F) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C1AA) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C03T) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C02R) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C011) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C022) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C013) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C01P) \\sim Ueq, Uanis(C027) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C02U) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C03F) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1G) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C1O) \\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C1Q) \\sim Ueq, Uanis(C1R)
\\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 P0F, C03I, C03E, C4, C7, C11, C03L, C035, C9, C1AA, C12, C0AA, C5, C02E, C03O,
  C03D, C03H, C031, C028, C033, C032, C03S, C03R, C03N, C00U, C01C, C02G, C02J,
 C036, C039, P0G, C18, C37, C3, C2, C24, C1, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F02Q, Sb07, F02S, F038, F03K, F03M, F9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2, Sb1, F1, F10, F11, F12, F13, F00V, Sb06, F00H, F03J, F03U, F03V, F03Y
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ag5, Ag4, Ag05, Pt3, Pt01, Ag1, Ag2, Ag3
 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 0.001 and sigma for 1-3 distances of 0.001
 C8, C17, C16, C03G, C03Q, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1M, C1N, C1O, C1P, C1Q, C1R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C15, O2, C14, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3, Cl4, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00S, C014, C01I, C00W, C01Z, C01F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Ag4)=Sof(Pt3)=Sof(Ag5)=Sof(Ag3)=1-FVAR(1)
 Sof(Pt01)=Sof(Ag2)=Sof(Ag1)=Sof(Ag05)=FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(C3)=Sof(H3A)=Sof(C1)=Sof(H1A)=Sof(C18)=Sof(H18)=Sof(C24)=
 Sof(C37)=Sof(H37)=1-FVAR(2)
 Sof(C03I)=Sof(C9)=Sof(H9)=Sof(C1AA)=Sof(H1AA)=Sof(C12)=Sof(H12)=Sof(C0AA)=
 Sof(H0AA)=Sof(C5)=Sof(H5)=FVAR(2)
 Sof(Sb2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=1-FVAR(3)
 Sof(Sb07)=Sof(F02Q)=Sof(F02S)=Sof(F038)=Sof(F03K)=Sof(F03M)=Sof(F9)=FVAR(3)
 Sof(Sb1)=Sof(F1)=Sof(F2)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=1-FVAR(4)
 Sof(Sb06)=Sof(F00H)=Sof(F00V)=Sof(F03J)=Sof(F03U)=Sof(F03V)=Sof(F03Y)=FVAR(4)
 Sof(C1A)=Sof(H1AB)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(H1F)=1-FVAR(5)
 Sof(C03G)=Sof(C03Q)=Sof(H03Q)=Sof(C10)=Sof(H10)=Sof(C8)=Sof(H8)=Sof(C17)=
 Sof(H17)=Sof(C16)=Sof(H16)=FVAR(5)
 Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(C1J)=Sof(H1J)=Sof(C1K)=
 Sof(H1K)=Sof(C1L)=Sof(H1L)=1-FVAR(6)
 Sof(C035)=Sof(H035)=Sof(C03E)=Sof(C03L)=Sof(H03L)=Sof(C4)=Sof(H4)=Sof(C7)=
 Sof(H7)=Sof(C11)=Sof(H11)=FVAR(6)
 Sof(H02I)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(7)
 Sof(H02H)=Sof(C03O)=Sof(H03G)=Sof(H03I)=Sof(H03J)=FVAR(7)
 Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(H1N)=Sof(C1O)=Sof(H1O)=Sof(C1P)=Sof(H1P)=
 Sof(C1Q)=Sof(H1Q)=Sof(C1R)=1-FVAR(8)
 Sof(C028)=Sof(C032)=Sof(H032)=Sof(C033)=Sof(H033)=Sof(C03N)=Sof(H03N)=
 Sof(C03R)=Sof(H03R)=Sof(C03S)=Sof(H03S)=FVAR(8)
 Fixed Sof: Cl3(0.5) Cl4(0.5) C13(0.5) H13A(0.5) H13B(0.5) O2(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
7.a Riding coordinates:
 C6(H6A,H6B,H6C)
7.b Ternary CH refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00X(H00X), C012(H012), C01P(H01S), C01R(H01U),
 C02E(H02H), C02E(H02I), C03H(H03H)
7.c Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00M(H00C,H00D), C02P(H02R,H02S), C03A(H03K,H03M), C03B(H03O,
 H03P), C03D(H03D,H03E), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
7.d Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00S(H00S), C00W(H00W), C010(H010), C011(H011),
 C014(H014), C015(H015), C016(H016), C01A(H01A), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01H(H01I), C01I(H01J), C01J(H01K), C01L(H01O),
 C01M(H01P), C01N(H01Q), C01O(H01R), C01Q(H01T), C01T(H01Y), C01U(H01Z),
 C01V(H01), C01W(H1), C01X(H2), C01Y(H3), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C029(H029), C02A(H02D), C02B(H02E),
 C02C(H02F), C02D(H02G), C02F(H02J), C02G(H02K), C02J(H02L), C02K(H02M),
 C02L(H02N), C02M(H02O), C02N(H02P), C02O(H02Q), C02R(H02T), C02T(H02U),
 C02U(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C032(H032), C033(H033), C035(H035), C036(H036), C037(H037), C039(H039),
 C03F(H03F), C03Q(H03Q), C10(H10), C8(H8), C17(H17), C16(H16), C9(H9),
 C1AA(H1AA), C12(H12), C0AA(H0AA), C5(H5), C03L(H03L), C03N(H03N), C03R(H03R),
 C03S(H03S), C03T(H03T), C4(H4), C7(H7), C11(H11), C2(H2A), C3(H3A), C1(H1A),
 C18(H18), C37(H37), C1A(H1AB), C1B(H1B), C1C(H1C), C1E(H1E), C1F(H1F),
 C1G(H1G), C1H(H1H), C1J(H1J), C1K(H1K), C1L(H1L), C1M(H1M), C1N(H1N), C1O(H1O),
  C1P(H1P), C1Q(H1Q)
7.e Fitted hexagon refined as free rotating group:
 C03G(C03Q,C10,C8,C17,C16), C03I(C9,C1AA,C12,C0AA,C5)
7.f Idealised Me refined as rotating group:
 C00Q(H00E,H00F,H00G), C00T(H00H,H00I,H00J), C01G(H01B,H01G,H01H), C01K(H01L,
 H01M,H01N), C01S(H01V,H01W,H01X), C025(H02,H,HA), C027(H02A,H02B,H02C),
 C02V(H6,HB,HC), C031(H03A,H03B,H03C), C03O(H03G,H03I,H03J), C19(H19A,H19B,
 H19C), 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 2.190
_oxdiff_exptl_absorpt_empirical_full_min 0.621