An atomically precise Ag<sub>18</sub>Cu<sub>8</sub> nanocluster with rich alkynyl-metal coordination structures and unique SbF<sub>6</sub><sup>-</sup> assembling modes.
Sun, Xueli; Tang, Xiongkai; Gao, Yan-Li; Zhao, Yujuan; Wu, Qingyuan; Cao, Dongxu; Shen, Hui; Nanoscale 15 (2023) 2316–2322; doi:10.1039/d2nr05814f

data_1568132
_publ_section_title
;
 An atomically precise Ag<sub>18</sub>Cu<sub>8</sub> nanocluster with rich
 alkynyl-metal coordination structures and unique
 SbF<sub>6</sub><sup>-</sup> assembling modes.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              2316
_journal_page_last               2322
_journal_paper_doi               10.1039/d2nr05814f
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C372 H390 Ag18 Cu8 P8, 4(F6 Sb), 4(C4 H10 O)'
_chemical_formula_sum            'C388 H430 Ag18 Cu8 F24 O4 P8 Sb4'
_chemical_formula_weight         8798.03
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-09-18 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                86.621(4)
_cell_angle_beta                 66.127(5)
_cell_angle_gamma                71.885(5)
_cell_formula_units_Z            1
_cell_length_a                   20.8417(11)
_cell_length_b                   21.4892(12)
_cell_length_c                   23.9061(12)
_cell_measurement_reflns_used    6765
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      61.1100
_cell_measurement_theta_min      3.7330
_cell_volume                     9277.9(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
  1 omega  -82.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1297   19.0000   60.0000 107

  2 omega  -97.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1297  -37.0000 -150.0000 81

  3 omega  -92.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1297  125.0000   60.0000 84

  4 omega  105.00  151.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  125.0000    0.0000 46

  5 omega   48.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984 -125.0000 -120.0000 66

  6 omega   99.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984   30.0000   60.0000 68

  7 omega   88.00  164.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984   61.0000  -60.0000 76

  8 omega  111.00  160.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  125.0000 -150.0000 49

  9 omega  110.00  141.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  125.0000  -60.0000 31

 10 omega   45.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984 -125.0000 -180.0000 60

 11 omega  125.00  165.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  125.0000   30.0000 40

 12 omega  101.00  161.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984   45.0000    0.0000 60

 13 omega   71.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984 -125.0000   90.0000 29

 14 omega    5.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  -94.0000  -60.0000 104

 15 omega   21.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  -45.0000  -60.0000 95

 16 omega   94.00  132.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5984  125.0000 -120.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0336368000
_diffrn_orient_matrix_UB_12      -0.0745452000
_diffrn_orient_matrix_UB_13      0.0014265000
_diffrn_orient_matrix_UB_21      -0.0422411000
_diffrn_orient_matrix_UB_22      -0.0128656000
_diffrn_orient_matrix_UB_23      -0.0358045000
_diffrn_orient_matrix_UB_31      0.0658432000
_diffrn_orient_matrix_UB_32      -0.0009400000
_diffrn_orient_matrix_UB_33      -0.0609245000
_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  0.1464
_diffrn_reflns_av_unetI/netI     0.1643
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61695
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        65.524
_diffrn_reflns_theta_max         65.524
_diffrn_reflns_theta_min         3.663
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.492
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2482
_refine_ls_number_reflns         30758
_refine_ls_number_restraints     1667
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1213
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13616
_reflns_number_total             30758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05814f2.cif
_cod_data_source_block           xl-20200815----a1-1
_cod_depositor_comments          'Adding full bibliography for 1568132.cif.'
_cod_original_cell_volume        9277.9(9)
_cod_database_code               1568132
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.406
_reflns_odcompleteness_completeness 99.86
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C05F-C05U
 2.51 with sigma of 0.02
 C04L-C05B
 1.54 with sigma of 0.02
 H05A-C04B
 1.997 with sigma of 0.001
 C05R-C05B
 2.51 with sigma of 0.02
 C25-C05B
 2.51 with sigma of 0.02
 O05I-C064
 2.43 with sigma of 0.02
 C03R-C65
 2.34 with sigma of 0.02
 C89-C04L
 1.54 with sigma of 0.02
 C31-C32
 2.51 with sigma of 0.02
 O05I-C03R
 1.43 with sigma of 0.02
 C03R-C064
 1.54 with sigma of 0.02
 C34-C32
 2.51 with sigma of 0.02
 C046-C04I
 2.42 with sigma of 0.02
 H06T-C03R
 2.078 with sigma of 0.001
 C32-C30
 1.54 with sigma of 0.02
 C04L-C05R
 1.54 with sigma of 0.02
 C89-C2
 2.51 with sigma of 0.02
 C05L-C057
 1.4 with sigma of 0.02
 C038-C2
 2.51 with sigma of 0.02
 C04L-C2
 1.54 with sigma of 0.02
 C05F-C93
 2.51 with sigma of 0.02
 C057-C046
 1.4 with sigma of 0.02
 C04L-C25
 1.54 with sigma of 0.02
 C143-C89
 2.51 with sigma of 0.02
 C02V-C04E
 2.42 with sigma of 0.02
 C038-C143
 2.51 with sigma of 0.02
 C05F-C20
 2.51 with sigma of 0.02
 C143-C2
 2.51 with sigma of 0.02
 C04H-C05L
 2.79 with sigma of 0.02
 C038-C89
 2.51 with sigma of 0.02
 C05F-C06B
 2.51 with sigma of 0.02
 C02A-C057
 2.42 with sigma of 0.02
 C25-C05R
 2.51 with sigma of 0.02
 C03A-C84
 2.42 with sigma of 0.02
 C04L-C143
 1.54 with sigma of 0.02
 C05F-C75
 2.51 with sigma of 0.02
 C046-C04H
 1.4 with sigma of 0.02
 C04H-C02A
 2.42 with sigma of 0.02
 C75-C06B
 2.51 with sigma of 0.02
 C9-C03A
 2.42 with sigma of 0.02
 C04H-C04I
 1.4 with sigma of 0.02
 C05L-C046
 2.42 with sigma of 0.02
 C05U-C55
 1.54 with sigma of 0.02
 C55-C05F
 1.54 with sigma of 0.02
 C02A-C04I
 1.4 with sigma of 0.02
 C55-C93
 1.54 with sigma of 0.02
 C057-C04I
 2.79 with sigma of 0.02
 C04E-C84
 1.4 with sigma of 0.02
 C02A-C05L
 1.4 with sigma of 0.02
 C93-C06B
 2.51 with sigma of 0.02
 C55-C62
 1.54 with sigma of 0.02
 C04E-C91
 2.42 with sigma of 0.02
 C05F-C62
 2.51 with sigma of 0.02
 C9-C04E
 1.4 with sigma of 0.02
 C55-C06B
 1.54 with sigma of 0.02
 C62-C05U
 2.51 with sigma of 0.02
 C55-C75
 1.54 with sigma of 0.02
 C62-C20
 2.51 with sigma of 0.02
 C03A-C02V
 1.4 with sigma of 0.02
 C93-C75
 2.51 with sigma of 0.02
 C91-C03A
 1.4 with sigma of 0.02
 C20-C55
 1.54 with sigma of 0.02
 C20-C05U
 2.51 with sigma of 0.02
 C02V-C84
 2.79 with sigma of 0.02
 C84-C91
 1.4 with sigma of 0.02
 C91-C9
 2.79 with sigma of 0.02
 C02V-C9
 1.4 with sigma of 0.02
 O05I-C067
 2.43 with sigma of 0.02
 C65-C067
 1.54 with sigma of 0.02
 O05I-C65
 1.43 with sigma of 0.02
 C04K-C23A
 1.54 with sigma of 0.02
 C0-C23B
 2.51 with sigma of 0.02
 C12-C11
 2.51 with sigma of 0.02
 C0-C10
 2.51 with sigma of 0.02
 C11-C23A
 2.51 with sigma of 0.02
 C12-C23A
 2.51 with sigma of 0.02
 C10-C23B
 2.51 with sigma of 0.02
 C04K-C0
 1.54 with sigma of 0.02
 C10-C04K
 1.54 with sigma of 0.02
 C0-C03B
 2.51 with sigma of 0.02
 C03B-C10
 2.51 with sigma of 0.02
 C03B-C23A
 2.51 with sigma of 0.02
 C30-C31
 1.54 with sigma of 0.02
 C1M-C1K
 2.51 with sigma of 0.02
 C31-C34
 2.51 with sigma of 0.02
 C1K-C1L
 2.51 with sigma of 0.02
 C1J-C1L
 1.54 with sigma of 0.02
 C30-C34
 1.54 with sigma of 0.02
 C1J-C1K
 1.54 with sigma of 0.02
 C1G-C1J
 1.54 with sigma of 0.02
 C1J-C1M
 1.54 with sigma of 0.02
 C1L-C1M
 2.51 with sigma of 0.02
 C26-C30
 1.54 with sigma of 0.02
 H06W-O05I
 3.259 with sigma of 0.02
 H6-C62
 2.562 with sigma of 0.02
 H06T-O05I
 2.658 with sigma of 0.001
 H05A-C059
 2.74 with sigma of 0.02
 C143-H05T
 2.121 with sigma of 0.02
 H06M-C55
 2.105 with sigma of 0.02
 H06M-C75
 2.447 with sigma of 0.02
 H89A-C25
 1.131 with sigma of 0.02
 C04L-H89A
 2.096 with sigma of 0.02
 H23D-C11
 2.683 with sigma of 0.02
 H23D-C04K
 2.112 with sigma of 0.02
 H8-C061
 2.642 with sigma of 0.02
 H72A-C44
 0.918 with sigma of 0.02
 H14D-C05B
 1.305 with sigma of 0.02
 H20A-C06B
 1.399 with sigma of 0.02
 C05R-H2A
 2.021 with sigma of 0.01
 H2A-C05B
 1.848 with sigma of 0.02
 H62A-C75
 0.913 with sigma of 0.01
 H2A-C05R
 1.334 with sigma of 0.01
 H20A-C93
 1.897 with sigma of 0.01
 H20B-C55
 2.064 with sigma of 0.01
 H2A-C04L
 2.077 with sigma of 0.01
 H2A-C143
 2.512 with sigma of 0.01
 H05T-C143
 2.133 with sigma of 0.01
 H05T-C04L
 2.098 with sigma of 0.01
 H20A-C55
 2.065 with sigma of 0.01
 H20A-C05U
 2.487 with sigma of 0.01
 H0A-C11
 1.832 with sigma of 0.01
 H62A-C55
 2.096 with sigma of 0.01
 H62A-C05U
 2.542 with sigma of 0.01
 H62A-C93
 2.763 with sigma of 0.01
 H05T-C89
 3.565 with sigma of 0.01
 H05T-C2
 1.679 with sigma of 0.01
 H05T-C038
 2.733 with sigma of 0.01
 H0A-C12
 2.1 with sigma of 0.01
 H0A-C04K
 2.101 with sigma of 0.01
 H0A-C03B
 2.687 with sigma of 0.01
 H89A-C05R
 1.404 with sigma of 0.01
 H89A-C04L
 2.095 with sigma of 0.01
 H89A-C03M
 3.811 with sigma of 0.01
 H89A-C038
 2.452 with sigma of 0.01
 H72A-C02Q
 2.985 with sigma of 0.01
 H72A-C03O
 1.847 with sigma of 0.01
 H14D-C04L
 2.058 with sigma of 0.01
 H14D-C038
 2.544 with sigma of 0.01
 H75A-C05F
 2.631 with sigma of 0.01
 H75A-C55
 2.058 with sigma of 0.01
 H14A-C03O
 2.124 with sigma of 0.01
 H14A-C02Q
 2.882 with sigma of 0.01
 H06Q-O02M
 3.188 with sigma of 0.01
 H06Q-C05C
 2.033 with sigma of 0.01
3. Restrained atomic chiral volume
 C05F
 fixed at 0 with sigma of 0.1
4. Restrained planarity
 C04H, C04I, C02A, C05L, C057, C046
 with sigma of 0.1
 C03A, C02V, C9, C04E, C84, C91
 with sigma of 0.1
 C86, C85, C8, C50, C02C, C02Q
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C064 \\sim C03R \\sim O05I \\sim C65 \\sim C067: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C01C \\sim C01J \\sim C01K \\sim C02N \\sim C02R \\sim C038 \\sim C03M \\sim
C03P \\sim C04L \\sim C05B \\sim C05R \\sim C25 \\sim C89 \\sim C143 \\sim C2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C22 \\sim C23 \\sim C26 \\sim C27 \\sim C29 \\sim C30 \\sim C31 \\sim
C34 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C24 \\sim C01T \\sim C37 \\sim C04V \\sim C71 \\sim C5 \\sim C69 \\sim C050
\\sim C04W \\sim C02W: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C00V \\sim C00U \\sim C02A \\sim C7 \\sim C81 \\sim C04H \\sim C04I \\sim C06A
\\sim C05L \\sim C057 \\sim C05W \\sim C046 \\sim C04R \\sim C05D \\sim C065
\\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C00L \\sim C00S \\sim C02E \\sim C05H \\sim C05G \\sim C05F \\sim C040 \\sim
C034 \\sim C55 \\sim C05U \\sim C75 \\sim C62 \\sim C93 \\sim C20 \\sim C06B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P4 \\sim C173 \\sim C96 \\sim C15 \\sim C61 \\sim C28 \\sim C190 \\sim C3 \\sim
C179 \\sim C187 \\sim C170 \\sim C182 \\sim C4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
P5 \\sim C01S \\sim C041 \\sim C056 \\sim C05P \\sim C054 \\sim C025 \\sim C01U
\\sim C020 \\sim C02D \\sim C03S \\sim C03W \\sim C044: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C02U \\sim C33 \\sim C03A \\sim C05J \\sim C05Y \\sim C04E \\sim C02V \\sim C84
\\sim C91 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C013 \\sim C01L \\sim C50 \\sim C58 \\sim C02C \\sim C05O \\sim C05E \\sim C85
\\sim C8 \\sim C86 \\sim C04T \\sim C02Q \\sim C03O \\sim C066 \\sim C068 \\sim
C14 \\sim C44 \\sim C1 \\sim C72: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C00M \\sim C00O \\sim C012 \\sim C01G \\sim C01Y \\sim C03B \\sim C03U \\sim
C043 \\sim C04K \\sim C10 \\sim C0 \\sim C23B \\sim C23A \\sim C11 \\sim C12:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1A \\sim C16 \\sim C13 \\sim C19 \\sim C02K \\sim C1C \\sim C18 \\sim C1B
\\sim C17 \\sim C00Z: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C04P \\sim C04U \\sim C04Z \\sim C052: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C1D \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim
C1L \\sim C1M: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C061 \\sim C05Z \\sim C05Q \\sim C03X: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(Sb09) \\sim Ueq, Uanis(F01V) \\sim Ueq, Uanis(F030) \\sim Ueq,
Uanis(F031) \\sim Ueq, Uanis(F03V) \\sim Ueq, Uanis(F05N) \\sim Ueq, Uanis(F1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F01P) \\sim Ueq, Uanis(Sb0B) \\sim Ueq, Uanis(F01D) \\sim Ueq,
Uanis(F01I) \\sim Ueq, Uanis(F02O) \\sim Ueq, Uanis(F03H) \\sim Ueq,
Uanis(F047) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Sof(H02E)=Sof(H02F)=Sof(P4)=Sof(C173)=Sof(H173)=Sof(C96)=Sof(C15)=Sof(H15)=
 Sof(C61)=Sof(H61)=Sof(C28)=Sof(H28)=Sof(C190)=Sof(H190)=Sof(C3)=Sof(C179)=
 Sof(H179)=Sof(C187)=Sof(H187)=Sof(C170)=Sof(H170)=Sof(C182)=Sof(H182)=Sof(C4)=
 Sof(H4A)=1-FVAR(1)
 Sof(P5)=Sof(C01S)=Sof(H01S)=Sof(C041)=Sof(C056)=Sof(H056)=Sof(C05P)=Sof(H05P)=
 Sof(C054)=Sof(H054)=Sof(C025)=Sof(H025)=Sof(C01U)=Sof(C020)=Sof(H020)=
 Sof(H02C)=Sof(H02D)=Sof(C02D)=Sof(H02I)=Sof(C03S)=Sof(H03S)=Sof(C03W)=
 Sof(H03W)=Sof(C044)=Sof(H044)=FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C50)=Sof(H50)=1-
 FVAR(2)
 Sof(C04T)=Sof(H04T)=Sof(C05E)=Sof(H05E)=Sof(C05O)=Sof(H05O)=Sof(C58)=Sof(H58)=
 FVAR(2)
 Sof(H04A)=Sof(C02V)=Sof(H02V)=Sof(C84)=Sof(H84)=Sof(C91)=Sof(H91)=Sof(C9)=
 Sof(H9A)=1-FVAR(3)
 Sof(C02U)=Sof(H02U)=Sof(C33)=Sof(H33)=Sof(C05J)=Sof(H05J)=Sof(C05Y)=Sof(H05Y)=
 Sof(H04E)=FVAR(3)
 Sof(C04V)=Sof(H04V)=Sof(C04W)=Sof(H04W)=Sof(C050)=Sof(H050)=Sof(C37)=Sof(H37)=
 1-FVAR(4)
 Sof(C71)=Sof(H71)=Sof(C5)=Sof(H5A)=Sof(C24)=Sof(H24)=Sof(C69)=Sof(H69)=FVAR(4)
 Sof(C068)=Sof(H06J)=Sof(H06K)=Sof(H06L)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(5)
 Sof(C066)=Sof(H06G)=Sof(H06H)=Sof(H06I)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(5)
 Sof(C06B)=Sof(H06M)=Sof(H06N)=Sof(H06O)=Sof(C75)=Sof(H75A)=Sof(H75B)=
 Sof(H75C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=1-FVAR(6)
 Sof(C05U)=Sof(H6)=Sof(HI)=Sof(HJ)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(6)
 Sof(C81)=Sof(H81)=Sof(C05W)=Sof(H9)=Sof(C06A)=Sof(H06P)=Sof(C7)=Sof(H7A)=1-
 FVAR(7)
 Sof(C04H)=Sof(H04H)=Sof(C04I)=Sof(H04I)=Sof(C057)=Sof(H057)=Sof(C05L)=Sof(H2)=
 FVAR(7)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C143)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(8)
 Sof(C05B)=Sof(H05T)=Sof(H05U)=Sof(H05V)=Sof(C05R)=Sof(H4)=Sof(HE)=Sof(HF)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(8)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=
 Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(9)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(9)
 Sof(H02M)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C1A)=
 Sof(H1AA)=1-FVAR(10)
 Sof(H02K)=Sof(C16)=Sof(H16)=Sof(C13)=Sof(H13)=Sof(C1B)=Sof(H1BA)=Sof(C1C)=
 Sof(H1CA)=FVAR(10)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C29)=
 Sof(H29)=Sof(C21)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C30)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(11)
 Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=
 Sof(H1I)=Sof(C1D)=Sof(C1J)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=Sof(C1L)=
 Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=FVAR(11)
7.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C018(H01C,H01D), C01X(H01F,H01I), C022(H02A,H02B), C027(H02C,
 H02D), C027(H02E,H02F), C033(H03A,H03B), C03R(H03C,H03H), C042(H04X,H04Y),
 C05C(H10,HB), C65(H65A,H65B)
7.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C01A(H01E), C01G(H01G), C01H(H01H), C01K(H01K), C01O(H01O),
 C03G(H03G), C036(H036), C02L(H02L), C02H(H02H), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C056(H056), C05P(H05P), C054(H054), C025(H025), C01W(H01W),
 C01Z(H01Z), C020(H020), C023(H023), C024(H024), C026(H026), C028(H028),
 C02B(H02G), C02D(H02I), C02F(H02J), C02K(H02M), C02K(H02K), C02N(H02N),
 C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C33(H33), C05J(H05J),
 C05Y(H05Y), C04E(H04E), C04E(H04A), C02V(H02V), C02X(H02X), C02Z(H02Z),
 C032(H032), C035(H035), C037(H037), C039(H039), C03D(H03D), C03E(H03E),
 C03F(H03F), C03I(H03I), C22(H22), C23(H23), C27(H27), C29(H29), C03M(H03M),
 C03N(H03N), C03P(H03P), C03Q(H03Q), C03S(H03S), C03U(H03U), C03W(H03W),
 C03Y(H03Y), C03Z(H03Z), C043(H043), C044(H044), C048(H048), C04A(H04B),
 C17(H17), C04H(H04H), C04I(H04I), C16(H16), C04T(H04T), C05E(H05E), C05O(H05O),
  C58(H58), C04V(H04V), C04W(H04W), C18(H18), C050(H050), C13(H13), C057(H057),
 C05G(H05), C05H(H1), C034(H034), C040(H040), C05L(H2), C8(H8A), C85(H85),
 C86(H86), C50(H50), C84(H84), C91(H91), C173(H173), C15(H15), C61(H61),
 C28(H28), C190(H190), C37(H37), C179(H179), C187(H187), C170(H170), C182(H182),
  C4(H4A), C71(H71), C5(H5A), C24(H24), C69(H69), C81(H81), C05W(H9),
 C06A(H06P), C7(H7A), C9(H9A), C19(H19), C1A(H1AA), C1B(H1BA), C1C(H1CA),
 C1E(H1E), C1F(H1F), C1H(H1H), C1I(H1I)
7.c Fitted hexagon refined as free rotating group:
 C01O(C03G,C036,C029,C02L,C02H), C01S(C041,C056,C05P,C054,C025), C02U(C33,C03A,
 C05J,C05Y,C04E), C22(C23,C26,C27,C29,C21), C04T(C02Q,C05E,C05O,C02C,C58),
 C05F(C05G,C05H,C02E,C034,C040), C173(C96,C15,C61,C28,C190), C3(C179,C187,C170,
 C182,C4), C81(C046,C05W,C06A,C02A,C7), C1E(C1F,C1G,C1H,C1I,C1D)
7.d Idealised Me refined as rotating group:
 C04C(H04Z,H,HA), C31(H31A,H31B,H31C), C10(H10A,H10B,H10C), C04O(H04C,H04D,
 H04F), C04P(H04G,H04J,H04K), C04Q(H04L,H04M,H04N), C04S(H04O,H04P,H04Q),
 C04U(H04R,H04S,H04U), C051(H05A,H05B,H05C), C052(H05D,H05F,H05G), C32(H32A,
 H32B,H32C), C058(H05H,H05I,H05K), C059(H05L,H05M,H05N), C05A(H05Q,H05R,H05S),
 C05B(H05T,H05U,H05V), C05D(H05W,H05X,H05Z), C0(H0A,H0B,H0C), C05Q(H3,HC,HD),
 C05R(H4,HE,HF), C05S(H5,HG,HH), C05U(H6,HI,HJ), C05V(H7,HK,HL), C05Z(H8,HM,HN),
  C34(H34A,H34B,H34C), C061(H06A,H06B,H06C), C064(H06T,H06U,H06V), C065(H06D,
 H06E,H06F), C066(H06G,H06H,H06I), C067(H06W,H06X,H06Y), C068(H06J,H06K,H06L),
 C069(H06Q,H06R,H06S), C06B(H06M,H06N,H06O), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C14(H14A,H14B,H14C), C23B(H23A,H23B,H23C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C89(H89A,H89B,H89C), C1(H1A,H1B,H1C), C72(H72A,H72B,H72C),
  C75(H75A,H75B,H75C), C93(H93A,H93B,H93C), C62(H62A,H62B,H62C), C143(H14D,H14E,
 H14F), C2(H2A,H2B,H2C), C23A(H23D,H23E,H23F), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C1K(H1KA,H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'