Atomically precise alkynyl-protected Ag<sub>19</sub>Cu<sub>2</sub> nanoclusters: synthesis, structure analysis, and electrocatalytic CO<sub>2</sub> reduction application.
Zhu, Xin; Zhu, Pan; Cong, Xuzi; Ma, Guanyu; Tang, Qing; Wang, Likai; Tang, Zhenghua; Nanoscale 16 (2024) 16952–16957; doi:10.1039/d4nr02702g

data_1572365
_publ_section_title
;
 Atomically precise alkynyl-protected Ag<sub>19</sub>Cu<sub>2</sub>
 nanoclusters: synthesis, structure analysis, and electrocatalytic
 CO<sub>2</sub> reduction application.
;
_journal_issue                   36
_journal_name_full               Nanoscale
_journal_page_first              16952
_journal_page_last               16957
_journal_paper_doi               10.1039/d4nr02702g
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C232 H128 Ag19 Cl6 Cu2 F72 P6'
_chemical_formula_sum            'C232 H128 Ag19 Cl6 Cu2 F72 P6'
_chemical_formula_weight         6858.47
_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             2022-05-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-29 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                67.0420(10)
_cell_angle_beta                 62.6570(10)
_cell_angle_gamma                75.8650(10)
_cell_formula_units_Z            1
_cell_length_a                   19.6392(2)
_cell_length_b                   19.8263(2)
_cell_length_c                   20.3821(2)
_cell_measurement_reflns_used    62696
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.6000
_cell_measurement_theta_min      2.3470
_cell_volume                     6470.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.851
_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     -2.00  23.00   0.50   14.70    --    4.52 -66.00-136.00   50
  2  \w    -54.00 -28.00   0.50   14.70    --    4.52 -66.00-136.00   52
  3  \w    -24.00  48.00   0.50   14.70    --   -6.24  66.00  -1.00  144
  4  \w    -17.00  12.00   0.50   14.70    --   -6.24 -66.00-136.00   58
  5  \w    -10.00  60.00   0.50   14.70    --    4.52  66.00  -1.00  140
  6  \w    -20.00  68.00   0.50   14.70    --   -6.00  33.00 -36.39  176
  7  \w    -20.00  65.00   0.50   14.70    --   -6.00  33.00 -93.73  170
  8  \w    -20.00  67.00   0.50   14.70    --   -6.00  33.00  64.94  174
  9  \w    -19.00  69.00   0.50   14.70    --   -6.24  32.00-151.85  176
 10  \w     -1.00  27.00   0.50   14.70    --   -6.24 -99.00   0.00   56
 11  \w    -19.00  69.00   0.50   14.70    --   -6.24  29.00 166.78  176
 12  \w    -78.00   9.00   0.50   14.70    --   -6.24 -57.00-180.00  174
 13  \w    -19.00  67.00   0.50   14.70    --   -6.24  28.00 116.23  172
 14  \w    -16.00  26.00   0.50   14.70    --   -6.24 -99.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348587000
_diffrn_orient_matrix_UB_12      -0.0107529000
_diffrn_orient_matrix_UB_13      0.0052004000
_diffrn_orient_matrix_UB_21      0.0184974000
_diffrn_orient_matrix_UB_22      0.0275731000
_diffrn_orient_matrix_UB_23      -0.0356269000
_diffrn_orient_matrix_UB_31      -0.0103156000
_diffrn_orient_matrix_UB_32      0.0253628000
_diffrn_orient_matrix_UB_33      0.0204165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            200745
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.012
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             3311
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.393
_refine_diff_density_min         -4.116
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2153
_refine_ls_number_reflns         35175
_refine_ls_number_restraints     2358
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+188.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22693
_reflns_number_total             35175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr02702g2.cif
_cod_data_source_block           exp_1924_mgy1_auto
_cod_depositor_comments          'Adding full bibliography for 1572365.cif.'
_cod_original_cell_volume        6470.60(13)
_cod_database_code               1572365
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHFCuAgPCl
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C62-C143
 1.53 with sigma of 0.02
 C143-F32
 1.36 with sigma of 0.02
 C143-F36
 1.35 with sigma of 0.02
 C143-F34
 1.37 with sigma of 0.02
 C147-F56
 1.29 with sigma of 0.02
 C9-F38
 1.29 with sigma of 0.02
 C9-F40
 1.36 with sigma of 0.02
 C73-F54
 1.27 with sigma of 0.02
 C9-F42
 1.27 with sigma of 0.02
 C73-F50
 1.29 with sigma of 0.02
 C145-F48
 1.27 with sigma of 0.02
 C73-F52
 1.36 with sigma of 0.02
 C145-F44
 1.29 with sigma of 0.02
 C147-F58
 1.36 with sigma of 0.02
 C147-F60
 1.27 with sigma of 0.02
 C145-F46
 1.36 with sigma of 0.02
 C37-F62
 1.29 with sigma of 0.02
 C37-F64
 1.36 with sigma of 0.02
 C37-F66
 1.27 with sigma of 0.02
 C149-F70
 1.36 with sigma of 0.02
 C149-F72
 1.27 with sigma of 0.02
 C149-F68
 1.29 with sigma of 0.02
 C62-F32 = C62-F36
 2.4 with sigma of 0.04
 C62-F34
 2.38 with sigma of 0.04
 C137-P4 \\sim P4-C141
 with sigma of 0.01
 F32-C62 \\sim F34-C62 \\sim F36-C62
 with sigma of 0.04
 F32-F34 \\sim F34-F36 \\sim F36-F32
 with sigma of 0.04
 F32-C143 \\sim F34-C143 \\sim F36-C143
 with sigma of 0.02
 F38-F40 \\sim F40-F42 \\sim F42-F38
 with sigma of 0.03
 F50-F52 \\sim F52-F54 \\sim F54-F50
 with sigma of 0.03
 F44-F46 \\sim F46-F48 \\sim F48-F44
 with sigma of 0.03
 F56-F58 \\sim F58-F60 \\sim F60-F56
 with sigma of 0.03
 C73-F50 \\sim C73-F52 \\sim C73-F54
 with sigma of 0.02
 C147-F56 \\sim C147-F58 \\sim C147-F60
 with sigma of 0.02
 C9-F38 \\sim C9-F40 \\sim C9-F42
 with sigma of 0.02
 C145-F44 \\sim C145-F46 \\sim C145-F48
 with sigma of 0.02
 C37-F62 \\sim C37-F64 \\sim C37-F66
 with sigma of 0.02
 F62-F64 \\sim F64-F66 \\sim F66-F62
 with sigma of 0.03
 F68-F70 \\sim F70-F72 \\sim F72-F68
 with sigma of 0.03
 C149-F68 \\sim C149-F70 \\sim C149-F72
 with sigma of 0.02
 F68-F72 \\sim F19-F9
 with sigma of 0.04
 F26-F28 \\sim F39-F5
 with sigma of 0.04
 C104-F26 \\sim C151-F39
 with sigma of 0.04
 F70-F72 \\sim F37-F9
 with sigma of 0.04
 C102-C59 \\sim C75-C157
 with sigma of 0.04
 C102-C104 \\sim C75-C151
 with sigma of 0.02
 C110-C149 \\sim C77-C39
 with sigma of 0.04
 C102-C112 \\sim C75-C155
 with sigma of 0.02
 C102-C106 \\sim C75-C19
 with sigma of 0.04
 C104-C106 \\sim C151-C19
 with sigma of 0.02
 C104-C108 \\sim C151-C153
 with sigma of 0.04
 F28-F30 \\sim F5-F41
 with sigma of 0.04
 F68-F70 \\sim F19-F37
 with sigma of 0.04
 C106-C108 \\sim C19-C153
 with sigma of 0.02
 C112-F70 \\sim C155-F37
 with sigma of 0.04
 C108-C110 \\sim C153-C77
 with sigma of 0.02
 C28-C110 \\sim C28-C77
 with sigma of 0.04
 C110-C112 \\sim C77-C155
 with sigma of 0.02
 C102-C110 \\sim C75-C77
 with sigma of 0.04
 C112-C149 \\sim C155-C39
 with sigma of 0.02
 C102-C149 \\sim C75-C39
 with sigma of 0.04
 F26-C59 \\sim F39-C157
 with sigma of 0.02
 C104-C112 \\sim C151-C155
 with sigma of 0.04
 F28-C59 \\sim F5-C157
 with sigma of 0.02
 C104-F28 \\sim C151-F5
 with sigma of 0.04
 C104-F30 \\sim C151-F41
 with sigma of 0.04
 C28-C108 \\sim C28-C153
 with sigma of 0.02
 C59-F30 \\sim C157-F41
 with sigma of 0.02
 C108-C112 \\sim C153-C155
 with sigma of 0.04
 C149-F68 \\sim C39-F19
 with sigma of 0.02
 C112-F68 \\sim C155-F19
 with sigma of 0.04
 C149-F70 \\sim C39-F37
 with sigma of 0.02
 C112-F72 \\sim C155-F9
 with sigma of 0.04
 C149-F72 \\sim C39-F9
 with sigma of 0.02
 F26-F30 \\sim F39-F41
 with sigma of 0.04
 C28-C106 \\sim C28-C19
 with sigma of 0.04
 C106-C110 \\sim C19-C77
 with sigma of 0.04
 C104-C59 \\sim C151-C157
 with sigma of 0.02
 C106-C59 \\sim C19-C157
 with sigma of 0.04
 C9-F40 \\sim C5-F13
 with sigma of 0.02
 C128-F18 \\sim C41-F65
 with sigma of 0.02
 C9-F42 \\sim C5-F53
 with sigma of 0.02
 F14-C114 \\sim F47-C79
 with sigma of 0.02
 C74-F40 \\sim C74-F13
 with sigma of 0.04
 C74-F38 \\sim C74-F51
 with sigma of 0.04
 C74-F42 \\sim C74-F53
 with sigma of 0.04
 C74-C9 \\sim C74-C5
 with sigma of 0.02
 C38-C72 \\sim C38-C159
 with sigma of 0.02
 F10-C88 \\sim F2-C88
 with sigma of 0.04
 F38-F42 \\sim F51-F53
 with sigma of 0.04
 F40-F42 \\sim F13-F53
 with sigma of 0.04
 F4-F6 \\sim F45-F23
 with sigma of 0.04
 C76-C37 \\sim C76-C161
 with sigma of 0.02
 F38-F40 \\sim F51-F13
 with sigma of 0.04
 C37-F62 \\sim C161-F27
 with sigma of 0.02
 F10-C128 \\sim F2-C41
 with sigma of 0.02
 C37-F66 \\sim C161-F7
 with sigma of 0.02
 F8-C88 \\sim F63-C88
 with sigma of 0.04
 C88-F18 \\sim C88-F65
 with sigma of 0.04
 F4-C114 \\sim F45-C79
 with sigma of 0.02
 C76-F62 \\sim C76-F27
 with sigma of 0.04
 C44-F6 \\sim C44-F23
 with sigma of 0.04
 C76-F64 \\sim C76-F55
 with sigma of 0.04
 F6-F14 \\sim F23-F47
 with sigma of 0.04
 C76-F66 \\sim C76-F7
 with sigma of 0.04
 C37-F64 \\sim C161-F55
 with sigma of 0.02
 F62-F64 \\sim F27-F55
 with sigma of 0.04
 F62-F66 \\sim F27-F7
 with sigma of 0.04
 C145-F46 \\sim C145-F43
 with sigma of 0.02
 F8-C128 \\sim F63-C41
 with sigma of 0.02
 F64-F66 \\sim F55-F7
 with sigma of 0.04
 C88-C128 \\sim C88-C41
 with sigma of 0.02
 F8-F10 \\sim F63-F2
 with sigma of 0.04
 C54-C147 \\sim C54-C81
 with sigma of 0.02
 F10-F18 \\sim F2-F65
 with sigma of 0.04
 C147-F56 \\sim C81-F57
 with sigma of 0.02
 C147-F58 \\sim C81-F29
 with sigma of 0.02
 C145-F48 \\sim C145-F11
 with sigma of 0.02
 C147-F60 \\sim C81-F59
 with sigma of 0.02
 C145-F44 \\sim C145-F21
 with sigma of 0.02
 C54-F56 \\sim C54-F57
 with sigma of 0.04
 C44-C114 \\sim C44-C79
 with sigma of 0.02
 C54-F58 \\sim C54-F29
 with sigma of 0.04
 F6-C114 \\sim F23-C79
 with sigma of 0.02
 C54-F60 \\sim C54-F59
 with sigma of 0.04
 C44-F4 \\sim C44-F45
 with sigma of 0.04
 F56-F58 \\sim F57-F29
 with sigma of 0.04
 C44-F14 \\sim C44-F47
 with sigma of 0.04
 F56-F60 \\sim F57-F59
 with sigma of 0.04
 F4-F14 \\sim F45-F47
 with sigma of 0.04
 F58-F60 \\sim F29-F59
 with sigma of 0.04
 F1-C72 \\sim F3-C159
 with sigma of 0.02
 C62-C143 \\sim C62-C163
 with sigma of 0.02
 F12-C72 \\sim F49-C159
 with sigma of 0.02
 C143-F32 \\sim C163-F15
 with sigma of 0.02
 C72-F16 \\sim C159-F25
 with sigma of 0.02
 C143-F34 \\sim C163-F61
 with sigma of 0.02
 C143-F36 \\sim C163-F31
 with sigma of 0.02
 C62-F32 \\sim C62-F15
 with sigma of 0.04
 C62-F34 \\sim C62-F61
 with sigma of 0.04
 C62-F36 \\sim C62-F31
 with sigma of 0.04
 F32-F34 \\sim F15-F61
 with sigma of 0.04
 F32-F36 \\sim F15-F31
 with sigma of 0.04
 C9-F38 \\sim C5-F51
 with sigma of 0.02
 F34-F36 \\sim F61-F31
 with sigma of 0.04
 F1-C38 \\sim F3-C38
 with sigma of 0.04
 F1-F12 \\sim F3-F49
 with sigma of 0.04
 F1-F16 \\sim F3-F25
 with sigma of 0.04
 C38-F12 \\sim C38-F49
 with sigma of 0.04
 C38-F16 \\sim C38-F25
 with sigma of 0.04
 F12-F16 \\sim F49-F25
 with sigma of 0.04
 F8-F18 \\sim F63-F65
 with sigma of 0.04
 C148-C152 \\sim C83-C21
 with sigma of 0.04
 C148-C156 \\sim C83-C85
 with sigma of 0.04
 C146-C148 \\sim C165-C83
 with sigma of 0.02
 C152-C156 \\sim C21-C85
 with sigma of 0.04
 P1-C148 \\sim P1-C83
 with sigma of 0.04
 C146-C156 \\sim C165-C85
 with sigma of 0.02
 P1-C150 \\sim P1-C167
 with sigma of 0.02
 C146-C150 \\sim C165-C167
 with sigma of 0.04
 C150-C154 \\sim C167-C169
 with sigma of 0.04
 C146-C154 \\sim C165-C169
 with sigma of 0.04
 C148-C150 \\sim C83-C167
 with sigma of 0.02
 C150-C152 \\sim C167-C21
 with sigma of 0.02
 C152-C154 \\sim C21-C169
 with sigma of 0.02
 C154-C156 \\sim C169-C85
 with sigma of 0.02
 P1-C152 \\sim P1-C21
 with sigma of 0.04
 C36-F50 \\sim C36-F33
 with sigma of 0.04
 F50-F52 \\sim F33-F67
 with sigma of 0.04
 C36-F54 \\sim C36-F17
 with sigma of 0.04
 F22-F24 \\sim F35-F71
 with sigma of 0.04
 C73-F54 \\sim C171-F17
 with sigma of 0.02
 C36-F52 \\sim C36-F67
 with sigma of 0.04
 C82-C144 \\sim C82-C43
 with sigma of 0.02
 F20-F22 \\sim F69-F35
 with sigma of 0.04
 F20-F24 \\sim F69-F71
 with sigma of 0.04
 C144-F20 \\sim C43-F69
 with sigma of 0.02
 C73-F52 \\sim C171-F67
 with sigma of 0.02
 F50-F54 \\sim F33-F17
 with sigma of 0.04
 C36-C73 \\sim C36-C171
 with sigma of 0.02
 C144-F24 \\sim C43-F71
 with sigma of 0.02
 F52-F54 \\sim F67-F17
 with sigma of 0.04
 C82-F20 \\sim C82-F69
 with sigma of 0.04
 C73-F50 \\sim C171-F33
 with sigma of 0.02
 C82-F24 \\sim C82-F71
 with sigma of 0.04
 C144-F22 \\sim C43-F35
 with sigma of 0.02
 C82-F22 \\sim C82-F35
 with sigma of 0.04
3. Restrained planarity
 C69, C71, C141, C139, C137, C35, P4
 with sigma of 0.01
4. Rigid bond restraints
 C131, C33, C133, C67, C135, C17, P4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C71, C69, C139, C141, C137, C35, P4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C101, C105, C13, C51, C25, C103, P4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C172, C168, C166, C173, C170, C87, P5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C93, C89, C45, C23, C11, C91, P5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 P5, C164, C158, C84, C142, C160, C162
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C55, C27, C107, C111, C109, C53, P2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C99, C95, C3, C49, C47, C97, P2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C134, C130, C140, C136, C132, C138, P2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C127, C125, C65, C2, C63, C129, P3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C29, C57, C113, C117, C115, C7, P3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C119, C121, C61, C31, C15, C123, P3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C62 \\sim C143 \\sim F32 \\sim F34 \\sim F36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C47 \\sim C3 \\sim C97 \\sim C99 \\sim C95 \\sim C49 \\sim P2: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C84 \\sim C142 \\sim C164 \\sim C160 \\sim C158 \\sim C162 \\sim P5: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C101 \\sim C105 \\sim C13 \\sim C51 \\sim C25 \\sim C103 \\sim P4: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C53 \\sim C27 \\sim C109 \\sim C111 \\sim C107 \\sim C55 \\sim P2: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C117 \\sim C113 \\sim C57 \\sim C29 \\sim C7 \\sim C115 \\sim P3: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
P4 \\sim C139 \\sim C137 \\sim C71 \\sim C69 \\sim C141 \\sim C35: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C173 \\sim C170 \\sim C168 \\sim C87 \\sim C172 \\sim C166 \\sim P5: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
P5 \\sim C45 \\sim C91 \\sim C93 \\sim C89 \\sim C11 \\sim C23: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C136 \\sim C132 \\sim C130 \\sim C138 \\sim C134 \\sim C140 \\sim P2: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C127 \\sim C125 \\sim C65 \\sim C2 \\sim C63 \\sim C129 \\sim P3: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C119 \\sim C121 \\sim C61 \\sim C31 \\sim C15 \\sim C123 \\sim P3: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
P4 \\sim C33 \\sim C67 \\sim C135 \\sim C133 \\sim C17 \\sim C131: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C47) = Uanis(C99)
Uanis(P2) = Uanis(C107)
Uanis(C119) = Uanis(P3)
6. Rigid body (RIGU) restrains
 C62, C143, F32, F34, F36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5, C87, C89, C168, C23, C93, C172, C84, C160, C91, C162, C142, C164, C45,
 C11, C158, C173, C170, C166
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C25, C141, C133, C105, C71, C131, C101, C67, C35, C135, C33, C17, P4, C137,
 C51, C69, C13, C139, C103
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C130, C111, P2, C132, C49, C134, C107, C136, C97, C138, C99, C140, C109, C47,
 C53, C95, C55, C3, C27
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C127, C121, C119, C29, C113, C7, C123, C125, C63, C57, C129, C65, C31, C117,
 C61, C2, C15, C115, P3
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C131, C33, C133, C67, C135, C17, P4
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C139, C137, C71, C35, C69, C141, P4
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C108, C104, C102, C110, C106, C112, F26, F28, C59, F30, F72, C149, F68, F70,
 C28
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C155, C151, C19, C77, C75, C153, C28, C39, F19, F37, F9, C157, F41, F39, F5
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 F45, F23, F47, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, F57, F29, F59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, F51, F13, F53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F63, F2, C41, F65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F44, F46, F48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F49, C159, F25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C161, F27, F55, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C163, F15, F61, F31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F21, F43, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F6, F14, C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F12, C72, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, F38, F40, F42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, F62, F64, F66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C147, F56, F58, F60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C143, F32, F34, F36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8, F10, C128, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C145, F44, F46, F48, F21, F43, F11
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C54, C147, F56, F58, F60, C81, F57, F29, F59
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C146, C148, C150, C152, C154, C156, P1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C74, C9, F38, F40, F42, C5, F51, F13, F53
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 F1, F12, C72, F16, F3, F49, C159, F25, C38
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 F8, F10, C128, F18, F63, F2, C41, F65, C88
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C146, C148, C150, C152, C154, C156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, F4, F6, F14, C114, F45, F23, F47, C79
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C165, C83, C167, C21, C169, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C146, C148, C150, C152, C154, C156, C165, C83, C167, C21, C169, C85, P1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C82, C144, F20, F22, F24, C43, F69, F35, F71
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C36, C73, F50, F52, F54, C171, F33, F67, F17
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
7. Others
 Sof(C130)=Sof(H130)=Sof(C132)=Sof(H132)=Sof(C134)=Sof(C136)=Sof(H136)=
 Sof(C138)=Sof(H138)=Sof(C140)=Sof(H140)=Sof(C47)=Sof(C95)=Sof(H95)=Sof(C3)=
 Sof(H3)=Sof(C97)=Sof(H97)=Sof(C49)=Sof(H49)=Sof(C99)=Sof(H99)=Sof(C53)=
 Sof(H53)=Sof(C107)=Sof(C27)=Sof(H27)=Sof(C109)=Sof(H109)=Sof(C55)=Sof(H55)=
 Sof(C111)=Sof(H111)=Sof(P2)=1-FVAR(1)
 Sof(P4)=Sof(C25)=Sof(H25)=Sof(C101)=Sof(C51)=Sof(H51)=Sof(C103)=Sof(H103)=
 Sof(C13)=Sof(H13)=Sof(C105)=Sof(H105)=Sof(C131)=Sof(H131)=Sof(C33)=Sof(H33)=
 Sof(C133)=Sof(H133)=Sof(C67)=Sof(H67)=Sof(C135)=Sof(H135)=Sof(C17)=Sof(C137)=
 Sof(H137)=Sof(C69)=Sof(H69)=Sof(C139)=Sof(H139)=Sof(C35)=Sof(H35)=Sof(C141)=
 Sof(H141)=Sof(C71)=FVAR(1)
 Sof(C75)=Sof(H75)=Sof(C151)=Sof(C19)=Sof(H19)=Sof(C153)=Sof(C77)=Sof(H77)=
 Sof(C155)=Sof(C39)=Sof(F9)=Sof(F37)=Sof(F19)=Sof(C157)=Sof(F39)=Sof(F5)=
 Sof(F41)=1-FVAR(2)
 Sof(C102)=Sof(H102)=Sof(C104)=Sof(C106)=Sof(H106)=Sof(C108)=Sof(C110)=
 Sof(H110)=Sof(C112)=Sof(F26)=Sof(F28)=Sof(C59)=Sof(F30)=Sof(C149)=Sof(F68)=
 Sof(F70)=Sof(F72)=FVAR(2)
 Sof(F21)=Sof(F43)=Sof(F11)=1-FVAR(3)
 Sof(F44)=Sof(F46)=Sof(F48)=FVAR(3)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(C79)=1-FVAR(4)
 Sof(F4)=Sof(F6)=Sof(F14)=Sof(C114)=FVAR(4)
 Sof(F3)=Sof(F49)=Sof(C159)=Sof(F25)=1-FVAR(5)
 Sof(F1)=Sof(F12)=Sof(C72)=Sof(F16)=FVAR(5)
 Sof(C5)=Sof(F51)=Sof(F13)=Sof(F53)=1-FVAR(6)
 Sof(C9)=Sof(F38)=Sof(F40)=Sof(F42)=FVAR(6)
 Sof(C161)=Sof(F27)=Sof(F55)=Sof(F7)=1-FVAR(7)
 Sof(C37)=Sof(F62)=Sof(F64)=Sof(F66)=FVAR(7)
 Sof(C81)=Sof(F57)=Sof(F29)=Sof(F59)=1-FVAR(8)
 Sof(C147)=Sof(F56)=Sof(F58)=Sof(F60)=FVAR(8)
 Sof(C163)=Sof(F15)=Sof(F61)=Sof(F31)=1-FVAR(9)
 Sof(C143)=Sof(F32)=Sof(F34)=Sof(F36)=FVAR(9)
 Sof(F63)=Sof(F2)=Sof(C41)=Sof(F65)=1-FVAR(10)
 Sof(F8)=Sof(F10)=Sof(C128)=Sof(F18)=FVAR(10)
 Sof(C165)=Sof(H165)=Sof(C83)=Sof(H83)=Sof(C167)=Sof(C21)=Sof(H21)=Sof(C169)=
 Sof(H169)=Sof(C85)=Sof(H85)=1-FVAR(11)
 Sof(C146)=Sof(H146)=Sof(C148)=Sof(H148)=Sof(C150)=Sof(C152)=Sof(H152)=
 Sof(C154)=Sof(H154)=Sof(C156)=Sof(H156)=FVAR(11)
 Sof(C171)=Sof(F33)=Sof(F67)=Sof(F17)=1-FVAR(12)
 Sof(C73)=Sof(F50)=Sof(F52)=Sof(F54)=FVAR(12)
 Sof(C43)=Sof(F69)=Sof(F35)=Sof(F71)=1-FVAR(13)
 Sof(C144)=Sof(F20)=Sof(F22)=Sof(F24)=FVAR(13)
 Fixed Sof: P5(0.5) P3(0.5) C84(0.5) C142(0.5) H142(0.5) C158(0.5) H158(0.5)
 C160(0.5) H160(0.5) C162(0.5) H162(0.5) C164(0.5) H164(0.5) C166(0.5)
 H166(0.5) C168(0.5) H168(0.5) C170(0.5) C172(0.5) H172(0.5) C173(0.5)
 H173(0.5) C87(0.5) H87(0.5) C11(0.5) H11(0.5) C89(0.5) H89(0.5) C45(0.5)
 H45(0.5) C91(0.5) H91(0.5) C23(0.5) H23(0.5) C93(0.5) C7(0.5) H7(0.5)
 C113(0.5) H113(0.5) C57(0.5) H57(0.5) C115(0.5) H115(0.5) C29(0.5) C117(0.5)
 H117(0.5) C119(0.5) C15(0.5) H15(0.5) C121(0.5) H121(0.5) C61(0.5) H61(0.5)
 C123(0.5) H123(0.5) C31(0.5) H31(0.5) C2(0.5) C129(0.5) H129(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C32(H32), C40(H40), C42(H42), C48(H48), C50(H50), C52(H52),
 C56(H56), C60(H60), C64(H64), C68(H68), C70(H70), C78(H78), C80(H80), C86(H86),
  C90(H90), C92(H92), C94(H94), C96(H96), C100(H100), C102(H102), C106(H106),
 C110(H110), C116(H116), C120(H120), C122(H122), C124(H124), C126(H126),
 C130(H130), C132(H132), C136(H136), C138(H138), C140(H140), C142(H142),
 C146(H146), C148(H148), C152(H152), C154(H154), C156(H156), C158(H158),
 C160(H160), C162(H162), C164(H164), C166(H166), C168(H168), C172(H172),
 C173(H173), C87(H87), C11(H11), C89(H89), C45(H45), C91(H91), C23(H23),
 C95(H95), C3(H3), C97(H97), C49(H49), C99(H99), C25(H25), C51(H51), C103(H103),
  C13(H13), C105(H105), C53(H53), C27(H27), C109(H109), C55(H55), C111(H111),
 C7(H7), C113(H113), C57(H57), C115(H115), C117(H117), C15(H15), C121(H121),
 C61(H61), C123(H123), C31(H31), C125(H125), C127(H127), C129(H129), C65(H65),
 C131(H131), C33(H33), C133(H133), C67(H67), C135(H135), C137(H137), C69(H69),
 C139(H139), C35(H35), C141(H141), C75(H75), C19(H19), C77(H77), C165(H165),
 C83(H83), C21(H21), C169(H169), C85(H85)
8.b Fitted hexagon refined as free rotating group:
 C52(C54,C56,C58,C60,C62), C90(C92,C94,C96,C98,C100), C102(C104,C106,C108,C110,
 C112), C116(C118,C120,C122,C124,C126), C130(C132,C134,C136,C138,C140),
 C146(C148,C150,C152,C154,C156), C166(C168,C170,C172,C173,C87), C11(C89,C45,C91,
 C23,C93), C47(C95,C3,C97,C49,C99), C25(C101,C51,C103,C13,C105), C53(C107,C27,
 C109,C55,C111), C7(C113,C57,C115,C29,C117), C119(C15,C121,C61,C123,C31),
 C125(C63,C127,C2,C129,C65), C131(C33,C133,C67,C135,C17), C137(C69,C139,C35,
 C141,C71), C75(C151,C19,C153,C77,C155), C165(C83,C167,C21,C169,C85)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6332
_shelx_fab_checksum              3422
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.721