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_1570584
_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         'C300 H446 Ag58 Br4 N2 O6 S30'
_chemical_formula_sum            'C300 H446 Ag58 Br4 N2 O6 S30'
_chemical_formula_weight         11714.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-09-15
_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                 107.3320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.5120(6)
_cell_length_b                   21.9660(4)
_cell_length_c                   49.9423(9)
_cell_measurement_reflns_used    47110
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.76
_cell_measurement_theta_min      5.81
_cell_volume                     40330.6(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            89651
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         6.076
_exptl_absorpt_coefficient_mu    24.213
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       block
_exptl_crystal_F_000             22616
_platon_squeeze_details
;
TITL 1_a.res in C2/c
CELL   38.5120   21.9660   49.9423     90.00    107.33     90.00
SPGR C2/c
C101 0.863 0.132 0.327 !      17.94 eA-3
C102 0.925 0.064 0.355 !      14.99 eA-3
C103 0.855 0.271 0.371 !      12.97 eA-3
C104 0.515 0.182 0.038 !      10.67 eA-3
C105 0.385 0.451 0.027 !      10.51 eA-3
C106 0.891 0.383 0.359 !      10.08 eA-3
C107 0.978 0.415 0.995 !       9.73 eA-3
C108 0.210 0.399 0.962 !       9.65 eA-3
C109 0.439 0.485 0.004 !       8.92 eA-3
C110 0.133 0.382 0.950 !       8.68 eA-3
C111 0.424 0.148 0.480 !       6.66 eA-3
C112 0.603 0.397 0.476 !       4.98 eA-3
C113 0.092 0.131 0.157 !       4.62 eA-3
C114 0.078 0.015 0.480 !       4.25 eA-3
Q115 0.302 0.299 0.476 !       4.14 eA-3
C116 0.864 0.318 0.348 !       3.83 eA-3
Q117 0.267 0.375 0.512 !       3.52 eA-3
C118 0.549 0.142 0.026 !       3.23 eA-3
C119 0.382 0.289 0.165 !       3.18 eA-3
C120 0.169 0.437 0.957 !       3.13 eA-3
Q121 0.188 0.335 0.480 !       3.03 eA-3
Q122 0.250 0.250 0.500 !       2.85 eA-3
Q123 0.671 0.351 0.793 !       2.81 eA-3
Q124 0.211 0.156 0.300 !       2.70 eA-3
C125 0.569 0.273 0.438 !       2.57 eA-3
Q126 0.814 0.131 0.194 !       2.47 eA-3
C127 0.390 0.320 0.193 !       2.43 eA-3
C128 0.544 0.259 0.387 !       2.43 eA-3
C129 0.433 0.245 0.074 !       2.37 eA-3
C130 0.964 0.157 0.819 !       2.33 eA-3
Q131 0.805 0.154 0.191 !       2.29 eA-3
Q132 0.815 0.171 0.195 !       2.27 eA-3
Q133 0.207 0.368 0.343 !       2.26 eA-3
C134 0.881 0.226 0.680 !       2.24 eA-3
Q135 0.812 0.132 0.218 !       2.20 eA-3
Q136 0.271 0.126 0.637 !       2.20 eA-3
C137 0.476 0.056 0.312 !       2.12 eA-3
Q138 0.623 0.311 0.874 !       2.11 eA-3
C139 0.502 0.038 0.187 !       2.11 eA-3
C140 0.594 0.187 0.247 !       2.09 eA-3
C141 0.906 0.313 0.753 !       2.09 eA-3
C142 0.988 0.477 0.686 !       2.07 eA-3
C143 0.108 0.234 0.762 !       2.07 eA-3
C144 0.095 0.295 0.726 !       2.05 eA-3
C145 1.004 0.156 0.762 !       1.99 eA-3
Q146 0.954 0.435 0.106 !       1.98 eA-3
C147 0.387 0.319 0.206 !       1.97 eA-3
C148 0.427 0.275 0.024 !       1.94 eA-3
C149 0.475 0.241 0.117 !       1.93 eA-3
Q150 0.173 0.220 0.289 !       1.92 eA-3
C151 0.913 0.186 0.527 !       1.90 eA-3
C152 0.613 0.305 0.276 !       1.89 eA-3
C153 0.428 0.249 0.042 !       1.89 eA-3
Q154 0.818 0.405 0.946 !       1.87 eA-3
C155 0.991 0.424 0.808 !       1.86 eA-3
Q156 0.966 0.460 0.573 !       1.86 eA-3
Q157 0.103 0.053 0.503 !       1.82 eA-3
C158 0.563 0.265 0.206 !       1.82 eA-3
C159 0.503 0.109 0.293 !       1.81 eA-3
C160 0.554 0.177 0.372 !       1.81 eA-3
C161 0.568 0.236 0.445 !       1.81 eA-3
Q162 0.543 0.077 0.946 !       1.80 eA-3
C163 0.472 0.203 0.134 !       1.80 eA-3
C164 1.004 0.451 0.738 !       1.80 eA-3
Q165 0.712 0.193 0.039 !       1.79 eA-3
C166 0.580 0.202 0.238 !       1.78 eA-3
C167 0.524 0.349 0.198 !       1.78 eA-3
C168 0.994 0.164 0.753 !       1.77 eA-3
Q169 0.939 0.433 0.239 !       1.77 eA-3
Q170 0.073 0.485 0.933 !       1.74 eA-3
C171 0.869 0.148 0.351 !       1.72 eA-3
C172 0.994 0.483 0.718 !       1.72 eA-3
C173 0.576 0.228 0.218 !       1.71 eA-3
C174 0.088 0.158 0.137 !       1.71 eA-3
Q175 0.784 0.243 0.029 !       1.71 eA-3
Q176 0.296 0.164 0.552 !       1.70 eA-3
C177 0.906 0.212 0.507 !       1.70 eA-3
C178 0.420 0.188 0.071 !       1.70 eA-3
C179 0.560 0.242 0.364 !       1.70 eA-3
Q180 0.782 0.250 0.089 !       1.68 eA-3
Q181 0.280 0.290 0.492 !       1.68 eA-3
Q182 0.740 0.134 0.976 !       1.67 eA-3
C183 0.408 0.225 0.294 !       1.67 eA-3
Q184 0.380 0.140 0.606 !       1.66 eA-3
Q185 0.880 0.640 0.606 !       1.66 eA-3
C186 0.502 0.344 0.207 !       1.65 eA-3
C187 0.598 0.270 0.340 !       1.65 eA-3
Q188 0.379 0.221 0.449 !       1.64 eA-3
C189 0.886 0.241 0.713 !       1.64 eA-3
C190 0.500 0.063 0.249 !       1.63 eA-3
Q191 0.686 0.125 0.061 !       1.63 eA-3
C192 0.568 0.195 0.399 !       1.63 eA-3
Q193 0.760 0.172 0.082 !       1.63 eA-3
Q194 0.775 0.346 0.133 !       1.62 eA-3
C195 0.917 0.318 0.749 !       1.62 eA-3
C196 0.552 0.228 0.382 !       1.61 eA-3
C197 0.110 0.228 0.739 !       1.61 eA-3
Q198 0.851 0.134 0.123 !       1.60 eA-3
Q199 0.600 0.156 0.015 !       1.60 eA-3
;
_refine_diff_density_max         3.114
_refine_diff_density_min         -5.137
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1882
_refine_ls_number_reflns         31112
_refine_ls_number_restraints     2665
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19237
_reflns_number_total             31112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05464k2.cif
_cod_data_source_block           1_sq_sq
_cod_depositor_comments
'Adding full bibliography for 1570582--1570584.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570584
_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
 S017_$1-C123_$1
 1.83 with sigma of 0.01
 C123_$1-C026_$1
 1.54 with sigma of 0.01
 C02Q_$1-C123_$1
 1.54 with sigma of 0.01
 C123_$1-C027_$1
 1.54 with sigma of 0.01
 C56-C29 = C29-C02I = C7-C02I = C28-C02I = C28-C05A = C05O-C05A = C060-C05V =
 C7-C05V = C56-C060 = C56-C05I = C05I-C05A = C05V-C05O
 1.54 with sigma of 0.01
 C02I-C56
 2.54 with sigma of 0.01
 C02I-C05A
 2.54 with sigma of 0.01
 C02I-C05V
 2.54 with sigma of 0.01
 C28-C05I
 2.54 with sigma of 0.01
 C28-C05O
 2.54 with sigma of 0.01
 C28-C7
 2.54 with sigma of 0.01
 C28-C29
 2.54 with sigma of 0.01
 C05A-C56
 2.54 with sigma of 0.01
 C05A-C05V
 2.54 with sigma of 0.01
 C05I-C060
 2.54 with sigma of 0.01
 C05I-C05O
 2.54 with sigma of 0.01
 C05I-C29
 2.54 with sigma of 0.01
 C56-C05V
 2.54 with sigma of 0.01
 C060-C05O
 2.54 with sigma of 0.01
 C060-C7
 2.54 with sigma of 0.01
 C060-C29
 2.54 with sigma of 0.01
 C7-C29
 2.54 with sigma of 0.01
 C02I-C05O
 2.93 with sigma of 0.01
 C02I-C05I
 2.93 with sigma of 0.01
 C02I-C060
 2.93 with sigma of 0.01
 C28-C56
 2.93 with sigma of 0.01
 C28-C05V
 2.93 with sigma of 0.01
 C05A-C29
 2.93 with sigma of 0.01
 C05A-C7
 2.93 with sigma of 0.01
 C05A-C060
 2.93 with sigma of 0.01
 C05I-C05V
 2.93 with sigma of 0.01
 C56-C05O
 2.93 with sigma of 0.01
 C56-C7
 2.93 with sigma of 0.01
 C05V-C29
 2.93 with sigma of 0.01
 C05E-C04V = C05M-C05E = C05M-C02Y = C05P-C02Y = C05P-C05H = C061-C02Y = C05T-
 C05H = C05N-C05H = C21-C05N = C21-C061 = C21-C04V = C05T-C05E
 1.54 with sigma of 0.01
 C02Y-C05H
 2.54 with sigma of 0.01
 C02Y-C05E
 2.54 with sigma of 0.01
 C05P-C05T
 2.54 with sigma of 0.01
 C05P-C061
 2.54 with sigma of 0.01
 C05P-C05M
 2.54 with sigma of 0.01
 C05P-C05N
 2.54 with sigma of 0.01
 C05H-C05E
 2.54 with sigma of 0.01
 C05H-C21
 2.54 with sigma of 0.01
 C05N-C05T
 2.54 with sigma of 0.01
 C05N-C061
 2.54 with sigma of 0.01
 C05N-C04V
 2.54 with sigma of 0.01
 C21-C05E
 2.54 with sigma of 0.01
 C04V-C05T
 2.54 with sigma of 0.01
 C04V-C061
 2.54 with sigma of 0.01
 C05M-C061
 2.54 with sigma of 0.01
 C05M-C05T
 2.54 with sigma of 0.01
 C02Y-C05T
 2.93 with sigma of 0.01
 C02Y-C05N
 2.93 with sigma of 0.01
 C02Y-C04V
 2.93 with sigma of 0.01
 C05P-C05E
 2.93 with sigma of 0.01
 C05P-C21
 2.93 with sigma of 0.01
 C05H-C061
 2.93 with sigma of 0.01
 C05N-C05E
 2.93 with sigma of 0.01
 C21-C05T
 2.93 with sigma of 0.01
 C21-C05M
 2.93 with sigma of 0.01
 C05E-C061
 2.93 with sigma of 0.01
 C04K-C03X = C03Z-C02N = C04K-C02N = C04A-C02N = C058-C04A = C058-C04P = C04P-
 C03X = C05C-C03X = C05G-C03Z = C05G-C05C = C05S-C05G = C05S-C058
 1.54 with sigma of 0.01
 C33-C02I = C33-C128 = C83-C02I = C35-C02I = C35-C30 = C44-C30 = C44-C128 =
 C83-C78 = C78-C39 = C39-C30 = C89-C78 = C89-C128
 1.54 with sigma of 0.01
 C02I-C30
 2.54 with sigma of 0.01
 C02I-C128
 2.54 with sigma of 0.01
 C02I-C78
 2.54 with sigma of 0.01
 C35-C44
 2.54 with sigma of 0.01
 C35-C83
 2.54 with sigma of 0.01
 C35-C33
 2.54 with sigma of 0.01
 C30-C128
 2.54 with sigma of 0.01
 C30-C78
 2.54 with sigma of 0.01
 C39-C83
 2.54 with sigma of 0.01
 C39-C89
 2.54 with sigma of 0.01
 C39-C44
 2.54 with sigma of 0.01
 C78-C128
 2.54 with sigma of 0.01
 C89-C33
 2.54 with sigma of 0.01
 C89-C44
 2.54 with sigma of 0.01
 C33-C83
 2.54 with sigma of 0.01
 C33-C44
 2.54 with sigma of 0.01
 C02I-C39
 2.93 with sigma of 0.01
 C02I-C89
 2.93 with sigma of 0.01
 C02I-C44
 2.93 with sigma of 0.01
 C35-C78
 2.93 with sigma of 0.01
 C35-C128
 2.93 with sigma of 0.01
 C30-C83
 2.93 with sigma of 0.01
 C39-C128
 2.93 with sigma of 0.01
 C78-C44
 2.93 with sigma of 0.01
 C78-C33
 2.93 with sigma of 0.01
 C128-C83
 2.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C01M \\sim C01M \\sim C01N \\sim C01N \\sim C01O \\sim C01O \\sim C01P \\sim
C01P \\sim C01Q \\sim C01Q \\sim C01S \\sim C01S \\sim C01T \\sim C01U \\sim
C01U \\sim C01V \\sim C01X \\sim C01X \\sim C01Y \\sim C01Y \\sim C01Z \\sim
C01Z \\sim C021 \\sim C021 \\sim C022 \\sim C022 \\sim C023 \\sim C023 \\sim
C024 \\sim C024 \\sim C026 \\sim C026 \\sim C027 \\sim C027 \\sim C028 \\sim
C028 \\sim C029 \\sim C029 \\sim C02A \\sim C02A \\sim C02B \\sim C02B \\sim
C02C \\sim C02C \\sim C02D \\sim C02D \\sim C02E \\sim C02E \\sim C02F \\sim
C02G \\sim C02G \\sim C02H \\sim C02H \\sim C02I \\sim C02I \\sim C02J \\sim
C02J \\sim C02K \\sim C02K \\sim C02L \\sim C02L \\sim C02M \\sim C02M \\sim
C02N \\sim C02N \\sim C02O \\sim C02O \\sim C02P \\sim C02P \\sim C02Q \\sim
C02Q \\sim C02R \\sim C02R \\sim C02S \\sim C02S \\sim C02T \\sim C02T \\sim
C02U \\sim C02U \\sim C02V \\sim C02V \\sim C02W \\sim C02W \\sim C02X \\sim
C02X \\sim C02Y \\sim C02Y \\sim C02Z \\sim C02Z \\sim C031 \\sim C031 \\sim
C032 \\sim C032 \\sim C033 \\sim C033 \\sim C034 \\sim C034 \\sim C035 \\sim
C035 \\sim C036 \\sim C036 \\sim C037 \\sim C037 \\sim C038 \\sim C038 \\sim
C039 \\sim C039 \\sim C03A \\sim C03A \\sim C03B \\sim C03B \\sim C03C \\sim
C03C \\sim C03D \\sim C03D \\sim C03E \\sim C03E \\sim C03G \\sim C03G \\sim
C03H \\sim C03H \\sim C03I \\sim C03I \\sim C03J \\sim C03J \\sim C03K \\sim
C03K \\sim C03L \\sim C03L \\sim C03M \\sim C03M \\sim C03N \\sim C03N \\sim
C03O \\sim C03O \\sim C03P \\sim C03P \\sim C03Q \\sim C03Q \\sim C03R \\sim
C03R \\sim C03S \\sim C03T \\sim C03T \\sim C03U \\sim C03U \\sim C03V \\sim
C03V \\sim C03W \\sim C03W \\sim C03X \\sim C03X \\sim C03Y \\sim C03Y \\sim
C03Z \\sim C03Z \\sim C040 \\sim C040 \\sim C041 \\sim C041 \\sim C042 \\sim
C042 \\sim C043 \\sim C043 \\sim C044 \\sim C044 \\sim C046 \\sim C046 \\sim
C047 \\sim C047 \\sim C048 \\sim C048 \\sim C049 \\sim C049 \\sim C04A \\sim
C04A \\sim C04B \\sim C04B \\sim C04C \\sim C04C \\sim C04D \\sim C04D \\sim
C04E \\sim C04E \\sim C04F \\sim C04F \\sim C04G \\sim C04G \\sim C04H \\sim
C04H \\sim C04I \\sim C04I \\sim C04J \\sim C04J \\sim C04K \\sim C04K \\sim
C04L \\sim C04L \\sim C04M \\sim C04M \\sim C04N \\sim C04N \\sim C04O \\sim
C04O \\sim C04P \\sim C04P \\sim C04Q \\sim C04Q \\sim C04R \\sim C04R \\sim
C04S \\sim C04S \\sim C04T \\sim C04T \\sim C04U \\sim C04U \\sim C04V \\sim
C04V \\sim C04W \\sim C04W \\sim C04X \\sim C04X \\sim C04Y \\sim C04Y \\sim
C04Z \\sim C04Z \\sim C050 \\sim C050 \\sim C051 \\sim C051 \\sim C053 \\sim
C053 \\sim C054 \\sim C054 \\sim C055 \\sim C055 \\sim C056 \\sim C056 \\sim
C057 \\sim C057 \\sim C058 \\sim C058 \\sim C05A \\sim C05A \\sim C05B \\sim
C05B \\sim C05C \\sim C05C \\sim C05D \\sim C05D \\sim C05E \\sim C05E \\sim
C05F \\sim C05F \\sim C05G \\sim C05G \\sim C05H \\sim C05H \\sim C05I \\sim
C05J \\sim C05J \\sim C05L \\sim C05L \\sim C05M \\sim C05M \\sim C05N \\sim
C05N \\sim C05O \\sim C05O \\sim C05P \\sim C05P \\sim C05S \\sim C05S \\sim
C05T \\sim C05T \\sim C05V \\sim C05V \\sim C05X \\sim C05X \\sim C060 \\sim
C060 \\sim C061 \\sim C061 \\sim C7 \\sim C7 \\sim C123 \\sim C123: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C02I \\sim C05A \\sim C05I \\sim C05O \\sim C05V \\sim C060 \\sim C7 \\sim C28
\\sim C29 \\sim C56: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C21 \\sim C05N \\sim C04V \\sim C061: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C35 \\sim C30 \\sim C39 \\sim C44 \\sim C83 \\sim C33 \\sim C128 \\sim C89
\\sim C78: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Ag0R: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Ag1: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
O020 \\sim N01J \\sim O025 \\sim O278: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C01M) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C038) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03B) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C03M) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03T) \\sim Ueq,
Uanis(C03U) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03X) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C03Y) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C040) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C041) \\sim Ueq,
Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C043) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C046) \\sim Ueq,
Uanis(C047) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq,
Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq,
Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C04D) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq,
Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq, Uanis(C04F) \\sim Ueq,
Uanis(C04G) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq,
Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04I) \\sim Ueq,
Uanis(C04J) \\sim Ueq, Uanis(C04J) \\sim Ueq, Uanis(C04K) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04M) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C04N) \\sim Ueq,
Uanis(C04N) \\sim Ueq, Uanis(C04O) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C04Q) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04S) \\sim Ueq, Uanis(C04S) \\sim Ueq, Uanis(C04T) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C04U) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq,
Uanis(C04W) \\sim Ueq, Uanis(C04X) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(C04Y) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C050) \\sim Ueq,
Uanis(C051) \\sim Ueq, Uanis(C051) \\sim Ueq, Uanis(C053) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C054) \\sim Ueq,
Uanis(C055) \\sim Ueq, Uanis(C055) \\sim Ueq, Uanis(C056) \\sim Ueq,
Uanis(C056) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C057) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C058) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C05A) \\sim Ueq, Uanis(C05B) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C05C) \\sim Ueq, Uanis(C05D) \\sim Ueq,
Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(C05E) \\sim Ueq,
Uanis(C05F) \\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq,
Uanis(C05G) \\sim Ueq, Uanis(C05H) \\sim Ueq, Uanis(C05H) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05J) \\sim Ueq,
Uanis(C05L) \\sim Ueq, Uanis(C05L) \\sim Ueq, Uanis(C05M) \\sim Ueq,
Uanis(C05M) \\sim Ueq, Uanis(C05N) \\sim Ueq, Uanis(C05N) \\sim Ueq,
Uanis(C05O) \\sim Ueq, Uanis(C05O) \\sim Ueq, Uanis(C05P) \\sim Ueq,
Uanis(C05P) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C05S) \\sim Ueq,
Uanis(C05T) \\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05V) \\sim Ueq,
Uanis(C05V) \\sim Ueq, Uanis(C05X) \\sim Ueq, Uanis(C05X) \\sim Ueq,
Uanis(C060) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C061) \\sim Ueq,
Uanis(C061) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C123)
\\sim Ueq, Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C02I) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05I) \\sim Ueq,
Uanis(C05O) \\sim Ueq, Uanis(C05V) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C56) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04V) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C05N) \\sim Ueq, Uanis(C061)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag0R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N01J) \\sim Ueq, Uanis(O025) \\sim Ueq, Uanis(O278) \\sim Ueq,
Uanis(O020) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C05A(0.6) H05K(0.6) C05I(0.6) H05V(0.6) H05W(0.6) C05O(0.6)
 H3EA(0.6) H5FA(0.6) C05V(0.6) H7EA(0.6) C060(0.6) H06A(0.6) H06B(0.6) C7(0.6)
 H7A(0.6) H7B(0.6) C28(0.6) H28A(0.6) H28B(0.6) C29(0.6) H29A(0.6) H29B(0.6)
 C56(0.6) H56(0.6) C35(0.4) H35A(0.4) H35B(0.4) C30(0.4) H30(0.4) C33(0.4)
 H33A(0.4) H33B(0.4) C39(0.4) H39A(0.4) H39B(0.4) C44(0.4) H44A(0.4) H44B(0.4)
 C78(0.4) H78(0.4) C83(0.4) H83A(0.4) H83B(0.4) C89(0.4) H89A(0.4) H89B(0.4)
 C128(0.4) H128(0.4)
5.a Ternary CH refined with riding coordinates:
 C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022), C029(H029), C02O(H0AA),
 C02P(H1AA), C031(H031), C035(H035), C03C(H03S), C03G(H03X), C03H(H03Y),
 C03I(H03Z), C03J(H03), C03K(H1BA), C03M(H3BA), C03N(H4BA), C03Q(H7BA),
 C03R(H8BA), C03T(H0CA), C03X(H4CA), C044(H044), C047(H047), C049(H049),
 C04B(H04O), C04C(H04P), C04D(H04Q), C04F(H04T), C04I(H04Y), C04L(H7CA),
 C04Q(H2DA), C04S(H4DA), C04T(H5DA), C04W(H8DA), C04Y(H0EA), C050(H050),
 C058(H058), C05A(H05K), C05E(H05R), C05F(H05S), C05G(H05T), C05H(H05U),
 C05V(H7EA), C56(H56), C21(H21), C30(H30), C78(H78), C128(H128)
5.b Secondary CH2 refined with riding coordinates:
 C01P(H01A,H01B), C01V(H01C,H01D), C023(H02A,H02B), C024(H02C,H02D), C026(H02E,
 H02F), C027(H02G,H02H), C028(H02I,H02J), C02B(H02K,H02L), C02C(H02M,H02N),
 C02D(H02O,H02P), C02E(H02Q,H02R), C02F(H02S,H02T), C02G(H02U,H02V), C02J(H02W,
 H02X), C02K(H02Y,H), C02L(H02Z,HA), C02M(H02,HB), C02Q(H2AA,HC), C02R(H3AA,HD),
  C02S(H4AA,HE), C02T(H5AA,HF), C02U(H6AA,HG), C02V(H7AA,HH), C02W(H8AA,HI),
 C02X(H9AA,HJ), C02Z(H0BA,HK), C032(H03A,H03B), C033(H03C,H03D), C034(H03E,
 H03F), C036(H03G,H03H), C037(H03I,H03J), C038(H03K,H03L), C039(H03M,H03N),
 C03A(H03O,H03P), C03B(H03Q,H03R), C03D(H03T,H03U), C03E(H03V,H03W), C03L(H2BA,
 HL), C03O(H5BA,HM), C03P(H6BA,HN), C03U(H1CA,HO), C03V(H2CA,HP), C03W(H3CA,HQ),
  C03Y(H5CA,HR), C03Z(H6CA,HS), C040(H04A,H04B), C041(H04C,H04D), C042(H04E,
 H04F), C043(H04G,H04H), C046(H04I,H04J), C048(H04K,H04L), C04A(H04M,H04N),
 C04E(H04R,H04S), C04G(H04U,H04V), C04H(H04W,H04X), C04J(H04Z,HT), C04K(H04,HU),
  C04N(H9CA,HV), C04O(H0DA,HW), C04P(H1DA,HX), C04R(H3DA,HY), C04U(H6DA,HZ),
 C04V(H7DA,H9EA), C04X(H9DA,H0FA), C04Z(H1EA,H1FA), C051(H05A,H05B), C053(H05C,
 H05D), C054(H05E,H05F), C055(H05G,H05H), C057(H05I,H05J), C05B(H05L,H05M),
 C05C(H05N,H05O), C05D(H05P,H05Q), C05I(H05V,H05W), C05J(H05X,H05Y), C05L(H05Z,
 H2FA), C05M(H05,H3FA), C05N(H2EA,H4FA), C05O(H3EA,H5FA), C05P(H4EA,H6FA),
 C05S(H5EA,H7FA), C05T(H6EA,H8FA), C05X(H8EA,H9FA), C060(H06A,H06B), C061(H06C,
 H06D), C7(H7A,H7B), C28(H28A,H28B), C29(H29A,H29B), C35(H35A,H35B), C33(H33A,
 H33B), C39(H39A,H39B), C44(H44A,H44B), C83(H83A,H83B), C89(H89A,H89B)
5.c Aromatic/amide H refined with riding coordinates:
 C03S(H9BA), C04M(H8CA)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'