Effects of bromine-containing counterion salts in directing the structures of medium-sized silver nanoclusters.
Li, Haoqi; Wei, Xiao; Kang, Xi; Zhu, Manzhou; Nanoscale 16 (2024) 1254–1259; doi:10.1039/d3nr05464k

data_1570583
_publ_section_title
;
 Effects of bromine-containing counterion salts in directing the
 structures of medium-sized silver nanoclusters.
;
_journal_issue                   3
_journal_name_full               Nanoscale
_journal_page_first              1254
_journal_page_last               1259
_journal_paper_doi               10.1039/d3nr05464k
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C284 H389 Ag52 Br4 S30'
_chemical_formula_sum            'C284 H391 Ag52 Br4 S30'
_chemical_formula_weight         10695.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   47.2631(8)
_cell_length_b                   24.0336(3)
_cell_length_c                   35.4451(4)
_cell_measurement_reflns_used    37258
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.53
_cell_measurement_theta_min      3.24
_cell_volume                     40262.2(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65629
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         3.236
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.941
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             20636
_platon_squeeze_details
;
TITL 3_a.res in Pnma
CELL   47.2631   24.0336   35.4451     90.00     90.00     90.00
SPGR Pnma
C101 0.925 0.748 0.922 !      10.50 eA-3
Q102 0.985 0.754 0.070 !       8.47 eA-3
Q103 0.383 0.179 0.502 !       6.89 eA-3
C104 0.449 0.723 0.476 !       6.25 eA-3
C105 0.931 0.718 0.088 !       6.12 eA-3
C106 0.559 0.186 0.554 !       5.57 eA-3
Q107 0.977 0.803 0.073 !       4.82 eA-3
Q108 0.881 0.211 0.813 !       4.81 eA-3
Q109 0.985 0.777 0.041 !       4.55 eA-3
Q110 0.335 0.302 0.966 !       4.51 eA-3
Q111 0.966 0.783 0.099 !       4.50 eA-3
C112 0.304 0.753 0.945 !       4.32 eA-3
Q113 0.828 0.220 0.795 !       4.19 eA-3
Q114 0.674 0.806 0.202 !       4.11 eA-3
Q115 0.641 0.705 0.225 !       4.07 eA-3
C116 0.251 0.754 0.812 !       3.75 eA-3
Q117 0.114 0.747 0.133 !       3.53 eA-3
Q118 0.055 0.749 0.070 !       3.48 eA-3
Q119 0.125 0.796 0.244 !       3.46 eA-3
Q120 0.023 0.744 0.141 !       3.39 eA-3
C121 0.620 0.060 0.751 !       3.35 eA-3
C122 0.215 0.253 0.281 !       3.33 eA-3
Q123 0.073 0.561 0.189 !       3.26 eA-3
Q124 0.735 0.695 0.405 !       3.25 eA-3
Q125 0.796 0.248 0.563 !       3.24 eA-3
Q126 0.410 0.033 0.806 !       3.24 eA-3
Q127 0.325 0.253 0.758 !       3.23 eA-3
Q128 0.089 0.748 0.148 !       3.18 eA-3
Q129 0.654 0.915 0.188 !       3.17 eA-3
C130 0.873 0.811 0.927 !       3.17 eA-3
C131 0.406 0.725 0.570 !       3.16 eA-3
Q132 0.616 0.817 0.204 !       3.14 eA-3
Q133 0.991 0.441 0.803 !       3.12 eA-3
Q134 0.723 0.896 0.093 !       3.10 eA-3
Q135 0.168 0.674 0.040 !       3.09 eA-3
Q136 0.103 0.876 0.119 !       3.09 eA-3
Q137 0.860 0.296 0.680 !       3.07 eA-3
Q138 0.621 0.753 0.297 !       3.06 eA-3
Q139 0.625 0.930 0.163 !       3.04 eA-3
C140 0.674 0.250 0.273 !       3.01 eA-3
Q141 0.966 0.366 0.916 !       3.00 eA-3
C142 0.109 0.251 0.500 !       2.98 eA-3
Q143 0.146 0.755 0.148 !       2.98 eA-3
Q144 0.416 0.252 0.539 !       2.96 eA-3
Q145 0.216 0.250 0.789 !       2.95 eA-3
Q146 0.324 0.257 0.867 !       2.95 eA-3
Q147 0.536 0.839 0.264 !       2.94 eA-3
Q148 0.270 0.214 0.108 !       2.94 eA-3
Q149 0.181 0.750 0.453 !       2.91 eA-3
Q150 0.540 0.830 0.217 !       2.91 eA-3
C151 0.176 0.249 0.469 !       2.88 eA-3
Q152 0.536 0.364 0.273 !       2.88 eA-3
Q153 0.861 0.432 0.823 !       2.88 eA-3
Q154 0.520 0.753 0.312 !       2.84 eA-3
Q155 0.706 0.691 0.188 !       2.84 eA-3
Q156 0.591 0.089 0.280 !       2.81 eA-3
Q157 0.085 0.752 0.313 !       2.81 eA-3
Q158 0.053 0.747 0.164 !       2.80 eA-3
C159 0.796 0.580 0.334 !       2.79 eA-3
Q160 0.498 0.366 0.619 !       2.78 eA-3
Q161 0.162 0.868 0.463 !       2.78 eA-3
Q162 0.586 0.784 0.250 !       2.75 eA-3
Q163 0.609 0.608 0.248 !       2.75 eA-3
Q164 0.274 0.247 0.125 !       2.74 eA-3
Q165 0.800 0.074 0.633 !       2.74 eA-3
Q166 0.774 0.249 0.906 !       2.73 eA-3
Q167 0.816 0.190 0.484 !       2.72 eA-3
Q168 0.067 0.812 0.377 !       2.71 eA-3
Q169 0.299 0.252 0.742 !       2.68 eA-3
Q170 0.363 0.094 0.782 !       2.68 eA-3
C171 0.707 0.254 0.250 !       2.67 eA-3
Q172 0.509 0.818 0.250 !       2.67 eA-3
Q173 0.619 0.751 0.312 !       2.66 eA-3
Q174 0.313 0.422 0.835 !       2.66 eA-3
C175 0.345 0.748 0.984 !       2.65 eA-3
Q176 0.532 0.870 0.368 !       2.65 eA-3
Q177 0.778 0.729 0.241 !       2.65 eA-3
Q178 0.784 0.782 0.907 !       2.65 eA-3
Q179 0.409 0.457 0.760 !       2.65 eA-3
Q180 0.098 0.836 0.367 !       2.64 eA-3
Q181 0.265 0.817 0.602 !       2.64 eA-3
Q182 0.926 0.139 0.842 !       2.62 eA-3
Q183 0.845 0.331 0.625 !       2.62 eA-3
C184 0.364 0.726 0.017 !       2.60 eA-3
Q185 0.060 0.749 0.281 !       2.60 eA-3
C186 0.437 0.751 0.461 !       2.59 eA-3
Q187 0.095 0.680 0.205 !       2.58 eA-3
Q188 0.250 0.203 0.107 !       2.58 eA-3
C189 0.139 0.477 0.758 !       2.58 eA-3
Q190 0.674 0.746 0.289 !       2.58 eA-3
C191 0.775 0.225 0.187 !       2.57 eA-3
Q192 0.449 0.246 0.523 !       2.56 eA-3
Q193 0.182 0.334 0.916 !       2.56 eA-3
Q194 0.095 0.942 0.412 !       2.54 eA-3
Q195 0.368 0.405 0.937 !       2.53 eA-3
C196 0.395 0.043 0.141 !       2.52 eA-3
Q197 0.546 0.839 0.312 !       2.52 eA-3
Q198 0.833 0.348 0.798 !       2.51 eA-3
Q199 0.958 0.919 0.775 !       2.51 eA-3
;
_refine_diff_density_max         4.849
_refine_diff_density_min         -4.044
_refine_diff_density_rms         0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1756
_refine_ls_number_reflns         29539
_refine_ls_number_restraints     5070
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2971
_refine_ls_wR_factor_ref         0.3220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18299
_reflns_number_total             29539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05464k2.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
'Adding full bibliography for 1570582--1570584.cif.'
_cod_database_code               1570583
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C04O-C029 = C175-C04O = C177-C175 = C3AA-C175 = C177-C03W = C3AA-C180 = C03W-
 C030 = C030-C029 = C129-C029 = C180-C129 = C19-C180 = C19-C03W
 1.54 with sigma of 0.02
 C029-C03W
 2.54 with sigma of 0.01
 C029-C175
 2.54 with sigma of 0.01
 C029-C180
 2.54 with sigma of 0.01
 C129-C19
 2.54 with sigma of 0.01
 C129-C3AA
 2.54 with sigma of 0.01
 C129-C030
 2.54 with sigma of 0.01
 C129-C04O
 2.54 with sigma of 0.01
 C180-C03W
 2.54 with sigma of 0.01
 C180-C175
 2.54 with sigma of 0.01
 C19-C177
 2.54 with sigma of 0.01
 C19-C030
 2.54 with sigma of 0.01
 C03W-C175
 2.54 with sigma of 0.01
 C177-C3AA
 2.54 with sigma of 0.01
 C177-C04O
 2.54 with sigma of 0.01
 C04O-C3AA
 2.54 with sigma of 0.01
 C04O-C030
 2.54 with sigma of 0.01
 C029-C19
 2.93 with sigma of 0.01
 C029-C3AA
 2.93 with sigma of 0.01
 C029-C177
 2.93 with sigma of 0.01
 C129-C175
 2.93 with sigma of 0.01
 C129-C03W
 2.93 with sigma of 0.01
 C180-C030
 2.93 with sigma of 0.01
 C180-C04O
 2.93 with sigma of 0.01
 C180-C177
 2.93 with sigma of 0.01
 C19-C175
 2.93 with sigma of 0.01
 C03W-C3AA
 2.93 with sigma of 0.01
 C03W-C04O
 2.93 with sigma of 0.01
 C175-C030
 2.93 with sigma of 0.01
 C1BA-C13 = C9AA-C13 = C9AA-C29 = C9AA-C7 = C72-C7 = C4AA-C29 = C72-C0BA =
 C1BA-C0BA = C5AA-C1BA = C5AA-C4AA = C63-C4AA = C72-C63
 1.54 with sigma of 0.01
 C9AA-C4AA
 2.54 with sigma of 0.01
 C9AA-C72
 2.54 with sigma of 0.01
 C9AA-C1BA
 2.54 with sigma of 0.01
 C7-C63
 2.54 with sigma of 0.01
 C7-C0BA
 2.54 with sigma of 0.01
 C7-C29
 2.54 with sigma of 0.01
 C7-C13
 2.54 with sigma of 0.01
 C72-C1BA
 2.54 with sigma of 0.01
 C72-C4AA
 2.54 with sigma of 0.01
 C63-C5AA
 2.54 with sigma of 0.01
 C63-C0BA
 2.54 with sigma of 0.01
 C4AA-C1BA
 2.54 with sigma of 0.01
 C5AA-C0BA
 2.54 with sigma of 0.01
 C5AA-C13
 2.54 with sigma of 0.01
 C13-C29
 2.54 with sigma of 0.01
 C9AA-C0BA
 2.93 with sigma of 0.01
 C9AA-C63
 2.93 with sigma of 0.01
 C9AA-C5AA
 2.93 with sigma of 0.01
 C7-C4AA
 2.93 with sigma of 0.01
 C7-C1BA
 2.93 with sigma of 0.01
 C72-C5AA
 2.93 with sigma of 0.01
 C72-C13
 2.93 with sigma of 0.01
 C63-C1BA
 2.93 with sigma of 0.01
 C4AA-C0BA
 2.93 with sigma of 0.01
 C4AA-C13
 2.93 with sigma of 0.01
 C1BA-C29
 2.93 with sigma of 0.01
 C4BA-C03R = C4BA-C134 = C89-C134 = C74-C3BA = C151-C134 = C74-C03R = C045-
 C03R = C28-C045 = C28-C151 = C2BA-C28 = C3BA-C2BA = C89-C3BA
 1.54 with sigma of 0.01
 C03R-C3BA
 2.54 with sigma of 0.01
 C03R-C134
 2.54 with sigma of 0.01
 C03R-C28
 2.54 with sigma of 0.01
 C4BA-C89
 2.54 with sigma of 0.01
 C4BA-C74
 2.54 with sigma of 0.01
 C4BA-C151
 2.54 with sigma of 0.01
 C4BA-C045
 2.54 with sigma of 0.01
 C134-C28
 2.54 with sigma of 0.01
 C134-C3BA
 2.54 with sigma of 0.01
 C89-C74
 2.54 with sigma of 0.01
 C89-C151
 2.54 with sigma of 0.01
 C89-C2BA
 2.54 with sigma of 0.01
 C3BA-C28
 2.54 with sigma of 0.01
 C2BA-C151
 2.54 with sigma of 0.01
 C2BA-C045
 2.54 with sigma of 0.01
 C045-C74
 2.54 with sigma of 0.01
 C045-C151
 2.54 with sigma of 0.01
 C03R-C151
 2.93 with sigma of 0.01
 C03R-C89
 2.93 with sigma of 0.01
 C03R-C2BA
 2.93 with sigma of 0.01
 C4BA-C3BA
 2.93 with sigma of 0.01
 C4BA-C28
 2.93 with sigma of 0.01
 C134-C74
 2.93 with sigma of 0.01
 C134-C045
 2.93 with sigma of 0.01
 C134-C2BA
 2.93 with sigma of 0.01
 C89-C28
 2.93 with sigma of 0.01
 C3BA-C151
 2.93 with sigma of 0.01
 C3BA-C045
 2.93 with sigma of 0.01
 C28-C74
 2.93 with sigma of 0.01
 C03X-C034 = C90-C058 = C058-C034 = C158-C03X = C158-C049 = C90-C049
 1.54 with sigma of 0.01
 C034-C158
 2.54 with sigma of 0.01
 C034-C90
 2.54 with sigma of 0.01
 C03X-C049
 2.54 with sigma of 0.01
 C03X-C058
 2.54 with sigma of 0.01
 C158-C90
 2.54 with sigma of 0.01
 C049-C058
 2.54 with sigma of 0.01
 C034-C049
 2.93 with sigma of 0.01
 C03X-C90
 2.93 with sigma of 0.01
 C158-C058
 2.93 with sigma of 0.01
 C38-C101 = C101-C02Z = C109-C02Z = C2AA_$1-C109 = C75-C2AA_$1 = C2AA_$1-C281 =
  C38-C281 = C38-C281_$1 = C2AA-C281_$1 = C75-C2AA
 1.54 with sigma of 0.01
 C109-C02Z = C109_$1-C02Z = C2AA-C109_$1 = C101-C02Z = C38-C101 = C2AA_$1-C109
 = C38-C281_$1 = C38-C281 = C2AA_$1-C281 = C75-C2AA_$1 = C75-C2AA = C2AA-C281_$1
 1.54 with sigma of 0.01
 C02Z-C38
 2.54 with sigma of 0.01
 C02Z-C2AA_$1
 2.54 with sigma of 0.01
 C02Z-C2AA
 2.54 with sigma of 0.01
 C101-C281_$1
 2.54 with sigma of 0.01
 C101-C109_$1
 2.54 with sigma of 0.01
 C101-C109
 2.54 with sigma of 0.01
 C38-C2AA
 2.54 with sigma of 0.01
 C38-C2AA_$1
 2.54 with sigma of 0.01
 C281-C281_$1
 2.54 with sigma of 0.01
 C281-C75
 2.54 with sigma of 0.01
 C2AA_$1-C2AA
 2.54 with sigma of 0.01
 C75-C281_$1
 2.54 with sigma of 0.01
 C75-C109_$1
 2.54 with sigma of 0.01
 C109_$1-C109
 2.54 with sigma of 0.01
 C109_$1-C281_$1
 2.54 with sigma of 0.01
 C02Z-C281_$1
 2.93 with sigma of 0.01
 C02Z-C281
 2.93 with sigma of 0.01
 C02Z-C75
 2.93 with sigma of 0.01
 C101-C2AA_$1
 2.93 with sigma of 0.01
 C101-C2AA
 2.93 with sigma of 0.01
 C38-C109_$1
 2.93 with sigma of 0.01
 C38-C75
 2.93 with sigma of 0.01
 C38-C109
 2.93 with sigma of 0.01
 C281-C2AA
 2.93 with sigma of 0.01
 C2AA_$1-C281_$1
 2.93 with sigma of 0.01
 C2AA-C109
 2.93 with sigma of 0.01
 C65-C057 = C65-C25 = C98-C036 = C25-C036 = C036-C02E = C27-C02E = C62-C27 =
 C27-C041 = C98-C71 = C71-C057 = C65-C041 = C71-C62
 1.54 with sigma of 0.01
 C036-C27
 2.54 with sigma of 0.01
 C036-C65
 2.54 with sigma of 0.01
 C036-C71
 2.54 with sigma of 0.01
 C02E-C041
 2.54 with sigma of 0.01
 C02E-C62
 2.54 with sigma of 0.01
 C02E-C25
 2.54 with sigma of 0.01
 C27-C65
 2.54 with sigma of 0.01
 C27-C71
 2.54 with sigma of 0.01
 C62-C98
 2.54 with sigma of 0.01
 C62-C057
 2.54 with sigma of 0.01
 C71-C65
 2.54 with sigma of 0.01
 C057-C041
 2.54 with sigma of 0.01
 C057-C25
 2.54 with sigma of 0.01
 C057-C98
 2.54 with sigma of 0.01
 C25-C98
 2.54 with sigma of 0.01
 C036-C041
 2.93 with sigma of 0.01
 C036-C62
 2.93 with sigma of 0.01
 C036-C057
 2.93 with sigma of 0.01
 C02E-C71
 2.93 with sigma of 0.01
 C02E-C65
 2.93 with sigma of 0.01
 C27-C98
 2.93 with sigma of 0.01
 C27-C25
 2.93 with sigma of 0.01
 C27-C057
 2.93 with sigma of 0.01
 C62-C65
 2.93 with sigma of 0.01
 C71-C041
 2.93 with sigma of 0.01
 C71-C25
 2.93 with sigma of 0.01
 C65-C98
 2.93 with sigma of 0.01
 C26-C02I = C45-C26 = C48-C26 = C48-C32 = C45-C117 = C79-C117 = C30-C117 = C32-
 C30 = C32-C132 = C79-C039 = C132-C039 = C039-C02I
 1.54 with sigma of 0.01
 C26-C32
 2.54 with sigma of 0.01
 C26-C117
 2.54 with sigma of 0.01
 C26-C039
 2.54 with sigma of 0.01
 C45-C79
 2.54 with sigma of 0.01
 C45-C30
 2.54 with sigma of 0.01
 C45-C48
 2.54 with sigma of 0.01
 C117-C32
 2.54 with sigma of 0.01
 C117-C039
 2.54 with sigma of 0.01
 C30-C79
 2.54 with sigma of 0.01
 C30-C132
 2.54 with sigma of 0.01
 C32-C039
 2.54 with sigma of 0.01
 C132-C79
 2.54 with sigma of 0.01
 C132-C02I
 2.54 with sigma of 0.01
 C132-C48
 2.54 with sigma of 0.01
 C02I-C48
 2.54 with sigma of 0.01
 C02I-C79
 2.54 with sigma of 0.01
 C26-C30
 2.93 with sigma of 0.01
 C26-C132
 2.93 with sigma of 0.01
 C26-C79
 2.93 with sigma of 0.01
 C45-C32
 2.93 with sigma of 0.01
 C45-C039
 2.93 with sigma of 0.01
 C117-C02I
 2.93 with sigma of 0.01
 C117-C132
 2.93 with sigma of 0.01
 C117-C48
 2.93 with sigma of 0.01
 C30-C039
 2.93 with sigma of 0.01
 C32-C79
 2.93 with sigma of 0.01
 C32-C02I
 2.93 with sigma of 0.01
 C039-C48
 2.93 with sigma of 0.01
 C40-C236 = C40-C176 = C227-C176 = C251-C176 = C251-C229 = C131-C114 = C236-
 C131 = C236-C208 = C229-C208 = C229-C209 = C209-C114 = C227-C114
 1.54 with sigma of 0.01
 C176-C114
 2.54 with sigma of 0.01
 C176-C229
 2.54 with sigma of 0.01
 C176-C236
 2.54 with sigma of 0.01
 C251-C227
 2.54 with sigma of 0.01
 C251-C40
 2.54 with sigma of 0.01
 C229-C236
 2.54 with sigma of 0.01
 C229-C114
 2.54 with sigma of 0.01
 C209-C227
 2.54 with sigma of 0.01
 C209-C131
 2.54 with sigma of 0.01
 C114-C236
 2.54 with sigma of 0.01
 C131-C227
 2.54 with sigma of 0.01
 C131-C208
 2.54 with sigma of 0.01
 C131-C40
 2.54 with sigma of 0.01
 C40-C208
 2.54 with sigma of 0.01
 C40-C227
 2.54 with sigma of 0.01
 C176-C208
 2.93 with sigma of 0.01
 C176-C209
 2.93 with sigma of 0.01
 C176-C131
 2.93 with sigma of 0.01
 C251-C236
 2.93 with sigma of 0.01
 C251-C114
 2.93 with sigma of 0.01
 C229-C227
 2.93 with sigma of 0.01
 C229-C40
 2.93 with sigma of 0.01
 C229-C131
 2.93 with sigma of 0.01
 C209-C236
 2.93 with sigma of 0.01
 C114-C208
 2.93 with sigma of 0.01
 C114-C40
 2.93 with sigma of 0.01
 C236-C227
 2.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C02X \\sim C037 \\sim C03V \\sim C050 \\sim C059 \\sim C35 \\sim C68 \\sim C93
\\sim C152 \\sim C116: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C01S \\sim C020 \\sim C02B \\sim C03J \\sim C03M \\sim C6 \\sim C6AA \\sim C7AA
\\sim C3 \\sim C02F: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C030 \\sim C03W \\sim C3AA \\sim C19 \\sim C175 \\sim C180 \\sim C129 \\sim
C177 \\sim C029 \\sim C04O: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C01J \\sim C01O \\sim C01Q \\sim C01R \\sim C01U \\sim C01W \\sim C021 \\sim
C023 \\sim C \\sim C4: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C7 \\sim C13 \\sim C4AA \\sim C29 \\sim C9AA \\sim C63 \\sim C72 \\sim C0BA
\\sim C1BA \\sim C5AA: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C02G \\sim C02H \\sim C02N \\sim C02Q \\sim C03F \\sim C03N \\sim C03P \\sim
C53 \\sim C0AA \\sim C59: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C01L \\sim C01M \\sim C01P \\sim C01Z \\sim C024 \\sim C02A \\sim C02Y \\sim
C033 \\sim C03A \\sim C03Y: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C03R \\sim C74 \\sim C28 \\sim C2BA \\sim C3BA \\sim C89 \\sim C134 \\sim C151
\\sim C4BA \\sim C045: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C01K \\sim C02S \\sim C02V \\sim C038 \\sim C37 \\sim C84 \\sim C192: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C01N \\sim C01Y \\sim C026 \\sim C027 \\sim C02W \\sim C11 \\sim C138: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C034 \\sim C03X \\sim C049 \\sim C058 \\sim C158 \\sim C90: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C02Z \\sim C75 \\sim C38 \\sim C101 \\sim C281 \\sim C281 \\sim C2AA \\sim C2AA
\\sim C109 \\sim C109: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C02E \\sim C036 \\sim C041 \\sim C057 \\sim C25 \\sim C27 \\sim C62 \\sim C65
\\sim C71 \\sim C98: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C022 \\sim C02C \\sim C02D \\sim C032 \\sim C035 \\sim C03E \\sim C1: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C02I \\sim C039 \\sim C26 \\sim C30 \\sim C32 \\sim C45 \\sim C48 \\sim C79
\\sim C117 \\sim C132: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C40 \\sim C176 \\sim C114 \\sim C208 \\sim C209 \\sim C227 \\sim C131 \\sim
C229 \\sim C236 \\sim C251: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C034 \\sim C03X \\sim C049 \\sim C058 \\sim C158 \\sim C90 \\sim C88: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1AA \\sim C17 \\sim C39 \\sim C99 \\sim C6BA \\sim C156: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Ag0M \\sim S1 \\sim Ag3: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C43 \\sim C9: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Ag0L \\sim S019 \\sim Ag0O: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
S01C \\sim Ag0J \\sim S01A: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Ag \\sim Ag1: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Ag5 \\sim Ag1 \\sim Ag \\sim Ag6: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02X) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C03V) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C116) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01S) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C6AA)
\\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C02F) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02S) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C01K) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C030) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C04O) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01J) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C5AA)
\\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C59)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03R) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C2BA)
\\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C045) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01K) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C192)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01N) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C138)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C034) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02Z) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C281) \\sim Ueq, Uanis(C281) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C109) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02E) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C041) \\sim Ueq,
Uanis(C057) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C98) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C022) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02I) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C208)
\\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(C251) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C034) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C88)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1AA) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C156) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(S1) \\sim Ueq, Uanis(Ag3) \\sim Ueq, Uanis(Ag0M) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S019) \\sim Ueq, Uanis(Ag0O) \\sim Ueq, Uanis(Ag0L) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(S01A) \\sim Ueq, Uanis(Ag0J) \\sim Ueq, Uanis(S01C) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag1) \\sim Ueq, Uanis(Ag) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ag) \\sim Ueq, Uanis(Ag6) \\sim Ueq, Uanis(Ag5) \\sim Ueq, Uanis(Ag1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Ag(0.5) Ag1(0.5) Ag2(0.5) H01E(0.5) H01F(0.5) H02L(0.5) H02M(0.5)
 H03V(0.5) H03X(0.5) Ag3(0.5) Ag4(0.5) H10A(0.5) H10B(0.5) Ag5(0.5) Ag6(0.5)
5.a Ternary CH refined with riding coordinates:
 C01O(H01O), C01Q(H01Q), C01U(H01U), C01Z(H01Z), C024(H024), C027(H027),
 C02B(H02K), C02D(H02N), C02S(H02Z), C035(H035), C039(H039), C03F(H03M),
 C03J(H03N), C03P(H03S), C03W(H03W), C03Y(H03Y), C059(H059), C68(H68), C93(H93),
  C59(H59), C175(H175), C84(H84), C11(H11), C6AA(H6AA), C27(H27), C65(H65),
 C71(H71), C180(H180), C4AA(H4AA), C72(H72), C1BA(H1BA), C38(H38), C28(H28),
 C3BA(H3BA), C158(H158), C90(H90), C2AA(H2AA), C32(H32), C117(H117), C114(H114),
  C236(H236), C99(H99), C156(H156)
5.b Secondary CH2 refined with riding coordinates:
 C01J(H01A,H01B), C01M(H01C,H01D), C01N(H01E,H01F), C01P(H01G,H01H), C01W(H01I,
 H01J), C020(H02A,H02B), C021(H02C,H02D), C023(H02E,H02F), C026(H02G,H02H),
 C02A(H02I,H02J), C02C(H02L,H02M), C02E(H02O,H02P), C02F(H02Q,H02R), C02H(H02S,
 H02T), C02I(H02U,H02V), C02N(H02W,H02X), C02Q(H02Y,H), C02V(H02,HC), C02W(H0AA,
 HD), C02Y(H1AA,HE), C030(H03A,H03B), C032(H03C,H03D), C033(H03E,H03F),
 C037(H03G,H03H), C03A(H03I,H03J), C03E(H03K,H03L), C03M(H03O,H03P), C03N(H03Q,
 H03R), C03V(H03T,H03U), C03X(H03V,H03X), C041(H04A,H04B), C045(H04C,H04D),
 C049(H04E,H04F), C04O(H04G,H04H), C058(H05A,H05B), C(HA,HB), C1(H1A,H1B),
 C35(H35A,H35B), C53(H53A,H53B), C0AA(H0AB,H0AC), C74(H74A,H74B), C3AA(H3AA,
 H3AB), C19(H19A,H19B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7AA(H7AA,H7AB),
 C25(H25A,H25B), C62(H62A,H62B), C98(H98A,H98B), C116(H11A,H11B), C129(H12A,
 H12B), C177(H17A,H17B), C7(H7A,H7B), C13(H13A,H13B), C29(H29A,H29B), C5AA(H5AA,
 H5AB), C63(H63A,H63B), C0BA(H0BA,H0BB), C75(H75A,H75B), C101(H10A,H10B),
 C2BA(H2BA,H2BB), C89(H89A,H89B), C151(H15A,H15B), C4BA(H4BA,H4BB), C138(H13C,
 H13D), C281(H28A,H28B), C109(H10C,H10D), C45(H45A,H45B), C48(H48A,H48B),
 C79(H79A,H79B), C132(H13E,H13F), C40(H40A,H40B), C208(H20A,H20B), C209(H20C,
 H20D), C227(H22A,H22B), C131(H13G,H13H), C251(H25C,H25D), C88(H88A,H88B)
5.c Aromatic/amide H refined with riding coordinates:
 C050(H050), C152(H152), C37(H37), C39(H39), C6BA(H6BA)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'