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_1570582
_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 H449 Ag54 Br4 S30'
_chemical_formula_sum            'C300 H449 Ag54 Br4 S30'
_chemical_formula_weight         11161.98
_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
_audit_creation_date             2022-06-27
_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                91.5080(10)
_cell_angle_beta                 101.2820(10)
_cell_angle_gamma                118.3720(10)
_cell_formula_units_Z            2
_cell_length_a                   21.8845(2)
_cell_length_b                   22.1526(3)
_cell_length_c                   49.1884(4)
_cell_measurement_reflns_used    130794
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      4.00
_cell_volume                     20379.0(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  STOE
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            168471
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.994
_exptl_absorpt_coefficient_mu    22.438
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             10814
_refine_diff_density_max         4.092
_refine_diff_density_min         -4.439
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3520
_refine_ls_number_reflns         63506
_refine_ls_number_restraints     10078
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1508P)^2^+468.3714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                52128
_reflns_number_total             63506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr05464k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1570582--1570584.cif.'
_cod_database_code               1570582
_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
 C40-C04I = C0B2-C04I = C20-C0A0 = C20-C04I = C0B2-C09U = C09U-C09P = C112-
 C09P = C40-C112 = C14-C0A0 = C65-C0A0 = C65-C09U = C14-C112
 1.54 with sigma of 0.01
 C04I-C09U
 2.54 with sigma of 0.01
 C04I-C112
 2.54 with sigma of 0.01
 C04I-C0A0
 2.54 with sigma of 0.01
 C0B2-C65
 2.54 with sigma of 0.01
 C0B2-C09P
 2.54 with sigma of 0.01
 C0B2-C40
 2.54 with sigma of 0.01
 C09U-C0A0
 2.54 with sigma of 0.01
 C09U-C112
 2.54 with sigma of 0.01
 C65-C20
 2.54 with sigma of 0.01
 C65-C09P
 2.54 with sigma of 0.01
 C65-C14
 2.54 with sigma of 0.01
 C0A0-C112
 2.54 with sigma of 0.01
 C14-C09P
 2.54 with sigma of 0.01
 C14-C40
 2.54 with sigma of 0.01
 C14-C20
 2.54 with sigma of 0.01
 C40-C09P
 2.54 with sigma of 0.01
 C40-C20
 2.54 with sigma of 0.01
 C04I-C65
 2.93 with sigma of 0.01
 C04I-C09P
 2.93 with sigma of 0.01
 C04I-C14
 2.93 with sigma of 0.01
 C0B2-C0A0
 2.93 with sigma of 0.01
 C0B2-C112
 2.93 with sigma of 0.01
 C09U-C40
 2.93 with sigma of 0.01
 C09U-C14
 2.93 with sigma of 0.01
 C09U-C20
 2.93 with sigma of 0.01
 C65-C112
 2.93 with sigma of 0.01
 C0A0-C09P
 2.93 with sigma of 0.01
 C112-C20
 2.93 with sigma of 0.01
 C0B9-C03I = C0BN-C03I = C0BN-C0AH = C0BK-C03I = C0AH-C0AC = C0AH-C08Z = C08Z-
 C08L = C0BK-C08L = C090-C08L = C0AC-C0A1 = C0A1-C090 = C0B9-C0A1
 1.54 with sigma of 0.01
 C03I-C090
 2.93 with sigma of 0.01
 C03I-C0AC
 2.93 with sigma of 0.01
 C03I-C08Z
 2.93 with sigma of 0.01
 C0B9-C08L
 2.93 with sigma of 0.01
 C0B9-C0AH
 2.93 with sigma of 0.01
 C0A1-C0BK
 2.93 with sigma of 0.01
 C090-C0AH
 2.93 with sigma of 0.01
 C08L-C0AC
 2.93 with sigma of 0.01
 C08L-C0BN
 2.93 with sigma of 0.01
 C0AH-C0BK
 2.93 with sigma of 0.01
 C03I-C0A1
 2.54 with sigma of 0.01
 C03I-C08L
 2.54 with sigma of 0.01
 C03I-C0AH
 2.54 with sigma of 0.01
 C0B9-C090
 2.54 with sigma of 0.01
 C0B9-C0AC
 2.54 with sigma of 0.01
 C0B9-C0BN
 2.54 with sigma of 0.01
 C0A1-C08L
 2.54 with sigma of 0.01
 C0A1-C0AH
 2.54 with sigma of 0.01
 C090-C08Z
 2.54 with sigma of 0.01
 C090-C0AC
 2.54 with sigma of 0.01
 C08L-C0AH
 2.54 with sigma of 0.01
 C08Z-C0BK
 2.54 with sigma of 0.01
 C08Z-C0BN
 2.54 with sigma of 0.01
 C0BN-C0BK
 2.54 with sigma of 0.01
 C124-C0AG = C124-C0AK = C0AG-C06F = C09Q-C06F = C09B-C06F = C0AN-C09B = C50-
 C0AN = C50-C124 = C09Q-C09F = C0B8-C09F = C0AK-C09F = C0B8-C0AN
 1.54 with sigma of 0.01
 C92-C181 = C0B1-C047 = C181-C0B1 = C181-C0B4 = C0B4-C09R = C0B5-C09R = C09R-
 C096 = C0A7-C096 = C92-C0A7 = C0A7-C09K = C0B5-C047 = C09K-C047
 1.54 with sigma of 0.01
 C0AJ-C09G = C0BA-C0AO = C0AO-C0AM = C0AM-C07U = C07U-C069 = C0A6-C07U = C0A6-
 C09G = C09V-C09G = C09V-C08T = C08T-C069 = C0BA-C08T = C0AO-C0AJ
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim
C02T \\sim C02V \\sim C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim
C031 \\sim C033 \\sim C034 \\sim C035 \\sim C036 \\sim C037 \\sim C038 \\sim
C039 \\sim C03A \\sim C03B \\sim C03C \\sim C03D \\sim C03E \\sim C03F \\sim
C03G \\sim C03H \\sim C03I \\sim C03J \\sim C03K \\sim C03L \\sim C03M \\sim
C03N \\sim C03P \\sim C03Q \\sim C03R \\sim C03S \\sim C03T \\sim C03U \\sim
C03V \\sim C03W \\sim C03X \\sim C03Y \\sim C03Z \\sim C040 \\sim C041 \\sim
C042 \\sim C043 \\sim C044 \\sim C045 \\sim C046 \\sim C047 \\sim C048 \\sim
C049 \\sim C04A \\sim C04B \\sim C04C \\sim C04D \\sim C04E \\sim C04F \\sim
C04G \\sim C04H \\sim C04I \\sim C04J \\sim C04K \\sim C04L \\sim C04M \\sim
C04N \\sim C04O \\sim C04P \\sim C04Q \\sim C04R \\sim C04S \\sim C04T \\sim
C04U \\sim C04V \\sim C04W \\sim C04X \\sim C04Y \\sim C04Z \\sim C052 \\sim
C053 \\sim C054 \\sim C055 \\sim C056 \\sim C057 \\sim C058 \\sim C059 \\sim
C05A \\sim C05B \\sim C05C \\sim C05D \\sim C05E \\sim C05F \\sim C05G \\sim
C05H \\sim C05I \\sim C05J \\sim C05K \\sim C05L \\sim C05M \\sim C05N \\sim
C05O \\sim C05P \\sim C05Q \\sim C05R \\sim C05S \\sim C05T \\sim C05U \\sim
C05V \\sim C05X \\sim C05Y \\sim C05Z \\sim C060 \\sim C061 \\sim C062 \\sim
C063 \\sim C064 \\sim C065 \\sim C066 \\sim C067 \\sim C068 \\sim C069 \\sim
C06A \\sim C06B \\sim C06D \\sim C06E \\sim C06F \\sim C06G \\sim C06H \\sim
C06I \\sim C06J \\sim C06K \\sim C06L \\sim C06M \\sim C06N \\sim C06O \\sim
C06P \\sim C06Q \\sim C06R \\sim C06S \\sim C06T \\sim C06U \\sim C06V \\sim
C06W \\sim C06X \\sim C06Y \\sim C06Z \\sim C070 \\sim C071 \\sim C072 \\sim
C073 \\sim C074 \\sim C075 \\sim C076 \\sim C077 \\sim C078 \\sim C079 \\sim
C07A \\sim C07B \\sim C07C \\sim C07D \\sim C07E \\sim C07F \\sim C07G \\sim
C07H \\sim C07I \\sim C07J \\sim C07K \\sim C07L \\sim C07M \\sim C07N \\sim
C07O \\sim C07P \\sim C07Q \\sim C07R \\sim C07S \\sim C07U \\sim C07V \\sim
C07W \\sim C07X \\sim C07Y \\sim C07Z \\sim C080 \\sim C081 \\sim C082 \\sim
C083 \\sim C084 \\sim C085 \\sim C086 \\sim C087 \\sim C088 \\sim C089 \\sim
C08A \\sim C08B \\sim C08C \\sim C08D \\sim C08E \\sim C08F \\sim C08G \\sim
C08H \\sim C08I \\sim C08J \\sim C08K \\sim C08L \\sim C08M \\sim C08N \\sim
C08O \\sim C08P \\sim C08Q \\sim C08R \\sim C08S \\sim C08T \\sim C08U \\sim
C08V \\sim C08W \\sim C08X \\sim C08Y \\sim C08Z \\sim C090 \\sim C091 \\sim
C092 \\sim C093 \\sim C094 \\sim C096 \\sim C097 \\sim C098 \\sim C099 \\sim
C09A \\sim C09B \\sim C09C \\sim C09D \\sim C09E \\sim C09F \\sim C09G \\sim
C09H \\sim C09I \\sim C09J \\sim C09K \\sim C09L \\sim C09M \\sim C09N \\sim
C09P \\sim C09Q \\sim C09R \\sim C09T \\sim C09U \\sim C09V \\sim C09X \\sim
C09Y \\sim C09Z \\sim C0A0 \\sim C0A1 \\sim C0A3 \\sim C0A5 \\sim C0A6 \\sim
C0A7 \\sim C0A9 \\sim C0AA \\sim C0AC \\sim C0AD \\sim C0AE \\sim C0AF \\sim
C0AG \\sim C0AH \\sim C0AJ \\sim C0AK \\sim C0AL \\sim C0AM \\sim C0AN \\sim
C0AO \\sim C0AP \\sim C0AT \\sim C0AU \\sim C0AV \\sim C0AX \\sim C0B1 \\sim
C0B2 \\sim C0B3 \\sim C0B4 \\sim C0B5 \\sim C0B6 \\sim C0B8 \\sim C0B9 \\sim
C0BA \\sim C0BH \\sim C0BK \\sim C0BN \\sim C14 \\sim C20 \\sim C40 \\sim C50
\\sim C92 \\sim C181 \\sim C65 \\sim C112 \\sim C124: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Ag3A \\sim Ag1A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq,
Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq,
Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq,
Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq,
Uanis(C04J) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04M) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C04Q) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04S) \\sim Ueq, Uanis(C04T) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(C04Y) \\sim Ueq, Uanis(C04Z) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C055) \\sim Ueq,
Uanis(C056) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C058) \\sim Ueq,
Uanis(C059) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq,
Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq, Uanis(C05H) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05K) \\sim Ueq,
Uanis(C05L) \\sim Ueq, Uanis(C05M) \\sim Ueq, Uanis(C05N) \\sim Ueq,
Uanis(C05O) \\sim Ueq, Uanis(C05P) \\sim Ueq, Uanis(C05Q) \\sim Ueq,
Uanis(C05R) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C05T) \\sim Ueq,
Uanis(C05U) \\sim Ueq, Uanis(C05V) \\sim Ueq, Uanis(C05X) \\sim Ueq,
Uanis(C05Y) \\sim Ueq, Uanis(C05Z) \\sim Ueq, Uanis(C060) \\sim Ueq,
Uanis(C061) \\sim Ueq, Uanis(C062) \\sim Ueq, Uanis(C063) \\sim Ueq,
Uanis(C064) \\sim Ueq, Uanis(C065) \\sim Ueq, Uanis(C066) \\sim Ueq,
Uanis(C067) \\sim Ueq, Uanis(C068) \\sim Ueq, Uanis(C069) \\sim Ueq,
Uanis(C06A) \\sim Ueq, Uanis(C06B) \\sim Ueq, Uanis(C06D) \\sim Ueq,
Uanis(C06E) \\sim Ueq, Uanis(C06F) \\sim Ueq, Uanis(C06G) \\sim Ueq,
Uanis(C06H) \\sim Ueq, Uanis(C06I) \\sim Ueq, Uanis(C06J) \\sim Ueq,
Uanis(C06K) \\sim Ueq, Uanis(C06L) \\sim Ueq, Uanis(C06M) \\sim Ueq,
Uanis(C06N) \\sim Ueq, Uanis(C06O) \\sim Ueq, Uanis(C06P) \\sim Ueq,
Uanis(C06Q) \\sim Ueq, Uanis(C06R) \\sim Ueq, Uanis(C06S) \\sim Ueq,
Uanis(C06T) \\sim Ueq, Uanis(C06U) \\sim Ueq, Uanis(C06V) \\sim Ueq,
Uanis(C06W) \\sim Ueq, Uanis(C06X) \\sim Ueq, Uanis(C06Y) \\sim Ueq,
Uanis(C06Z) \\sim Ueq, Uanis(C070) \\sim Ueq, Uanis(C071) \\sim Ueq,
Uanis(C072) \\sim Ueq, Uanis(C073) \\sim Ueq, Uanis(C074) \\sim Ueq,
Uanis(C075) \\sim Ueq, Uanis(C076) \\sim Ueq, Uanis(C077) \\sim Ueq,
Uanis(C078) \\sim Ueq, Uanis(C079) \\sim Ueq, Uanis(C07A) \\sim Ueq,
Uanis(C07B) \\sim Ueq, Uanis(C07C) \\sim Ueq, Uanis(C07D) \\sim Ueq,
Uanis(C07E) \\sim Ueq, Uanis(C07F) \\sim Ueq, Uanis(C07G) \\sim Ueq,
Uanis(C07H) \\sim Ueq, Uanis(C07I) \\sim Ueq, Uanis(C07J) \\sim Ueq,
Uanis(C07K) \\sim Ueq, Uanis(C07L) \\sim Ueq, Uanis(C07M) \\sim Ueq,
Uanis(C07N) \\sim Ueq, Uanis(C07O) \\sim Ueq, Uanis(C07P) \\sim Ueq,
Uanis(C07Q) \\sim Ueq, Uanis(C07R) \\sim Ueq, Uanis(C07S) \\sim Ueq,
Uanis(C07U) \\sim Ueq, Uanis(C07V) \\sim Ueq, Uanis(C07W) \\sim Ueq,
Uanis(C07X) \\sim Ueq, Uanis(C07Y) \\sim Ueq, Uanis(C07Z) \\sim Ueq,
Uanis(C080) \\sim Ueq, Uanis(C081) \\sim Ueq, Uanis(C082) \\sim Ueq,
Uanis(C083) \\sim Ueq, Uanis(C084) \\sim Ueq, Uanis(C085) \\sim Ueq,
Uanis(C086) \\sim Ueq, Uanis(C087) \\sim Ueq, Uanis(C088) \\sim Ueq,
Uanis(C089) \\sim Ueq, Uanis(C08A) \\sim Ueq, Uanis(C08B) \\sim Ueq,
Uanis(C08C) \\sim Ueq, Uanis(C08D) \\sim Ueq, Uanis(C08E) \\sim Ueq,
Uanis(C08F) \\sim Ueq, Uanis(C08G) \\sim Ueq, Uanis(C08H) \\sim Ueq,
Uanis(C08I) \\sim Ueq, Uanis(C08J) \\sim Ueq, Uanis(C08K) \\sim Ueq,
Uanis(C08L) \\sim Ueq, Uanis(C08M) \\sim Ueq, Uanis(C08N) \\sim Ueq,
Uanis(C08O) \\sim Ueq, Uanis(C08P) \\sim Ueq, Uanis(C08Q) \\sim Ueq,
Uanis(C08R) \\sim Ueq, Uanis(C08S) \\sim Ueq, Uanis(C08T) \\sim Ueq,
Uanis(C08U) \\sim Ueq, Uanis(C08V) \\sim Ueq, Uanis(C08W) \\sim Ueq,
Uanis(C08X) \\sim Ueq, Uanis(C08Y) \\sim Ueq, Uanis(C08Z) \\sim Ueq,
Uanis(C090) \\sim Ueq, Uanis(C091) \\sim Ueq, Uanis(C092) \\sim Ueq,
Uanis(C093) \\sim Ueq, Uanis(C094) \\sim Ueq, Uanis(C096) \\sim Ueq,
Uanis(C097) \\sim Ueq, Uanis(C098) \\sim Ueq, Uanis(C099) \\sim Ueq,
Uanis(C09A) \\sim Ueq, Uanis(C09B) \\sim Ueq, Uanis(C09C) \\sim Ueq,
Uanis(C09D) \\sim Ueq, Uanis(C09E) \\sim Ueq, Uanis(C09F) \\sim Ueq,
Uanis(C09G) \\sim Ueq, Uanis(C09H) \\sim Ueq, Uanis(C09I) \\sim Ueq,
Uanis(C09J) \\sim Ueq, Uanis(C09K) \\sim Ueq, Uanis(C09L) \\sim Ueq,
Uanis(C09M) \\sim Ueq, Uanis(C09N) \\sim Ueq, Uanis(C09P) \\sim Ueq,
Uanis(C09Q) \\sim Ueq, Uanis(C09R) \\sim Ueq, Uanis(C09T) \\sim Ueq,
Uanis(C09U) \\sim Ueq, Uanis(C09V) \\sim Ueq, Uanis(C09X) \\sim Ueq,
Uanis(C09Y) \\sim Ueq, Uanis(C09Z) \\sim Ueq, Uanis(C0A0) \\sim Ueq,
Uanis(C0A1) \\sim Ueq, Uanis(C0A3) \\sim Ueq, Uanis(C0A5) \\sim Ueq,
Uanis(C0A6) \\sim Ueq, Uanis(C0A7) \\sim Ueq, Uanis(C0A9) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C0AC) \\sim Ueq, Uanis(C0AD) \\sim Ueq,
Uanis(C0AE) \\sim Ueq, Uanis(C0AF) \\sim Ueq, Uanis(C0AG) \\sim Ueq,
Uanis(C0AH) \\sim Ueq, Uanis(C0AJ) \\sim Ueq, Uanis(C0AK) \\sim Ueq,
Uanis(C0AL) \\sim Ueq, Uanis(C0AM) \\sim Ueq, Uanis(C0AN) \\sim Ueq,
Uanis(C0AO) \\sim Ueq, Uanis(C0AP) \\sim Ueq, Uanis(C0AT) \\sim Ueq,
Uanis(C0AU) \\sim Ueq, Uanis(C0AV) \\sim Ueq, Uanis(C0AX) \\sim Ueq,
Uanis(C0B1) \\sim Ueq, Uanis(C0B2) \\sim Ueq, Uanis(C0B3) \\sim Ueq,
Uanis(C0B4) \\sim Ueq, Uanis(C0B5) \\sim Ueq, Uanis(C0B6) \\sim Ueq,
Uanis(C0B8) \\sim Ueq, Uanis(C0B9) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C0BH) \\sim Ueq, Uanis(C0BK) \\sim Ueq, Uanis(C0BN) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C124) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Ag1A) \\sim Ueq, Uanis(Ag3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: Ag0W(0.9) Ag1A(0.9) Ag1H(0.9) Ag1(0.1) Ag2A(0.1) Ag3A(0.1)
5.a Ternary CH refined with riding coordinates:
 C038(H038), C039(H039), C03E(H03O), C03M(H03Z), C03R(H1AA), C03W(H4AA),
 C03Z(H6AA), C042(H042), C043(H043), C045(H045), C048(H048), C049(H049),
 C04E(H04M), C04O(H04), C04R(H8AA), C04S(H9AA), C053(H053), C055(H055),
 C058(H058), C05A(H05K), C05E(H05R), C05F(H05S), C05G(H05T), C05P(H9BA),
 C05Q(H0CA), C05T(H3CA), C05Z(H8CA), C06B(H06W), C06D(H06X), C06H(H06),
 C06O(H5DA), C06Q(H7DA), C06W(H3EA), C070(H070), C072(H072), C076(H076),
 C077(H077), C079(H079), C07A(H07K), C07B(H07L), C07D(H07O), C07E(H07P),
 C07G(H07S), C07I(H07V), C07J(H07W), C07K(H07X), C07N(H07), C07O(H7EA),
 C07V(H1FA), C07X(H3FA), C081(H081), C082(H082), C083(H083), C085(H085),
 C087(H087), C08B(H08M), C08G(H08V), C08H(H08W), C08K(H08), C08L(H6FA),
 C08O(H9FA), C08R(H2GA), C08T(H4GA), C08U(H5GA), C091(H091), C099(H099),
 C09C(H09S), C09D(H09T), C09F(H09W), C09G(H09X), C09L(H2HA), C09M(H3HA),
 C09N(H4HA), C09R(H7HA), C09U(H9HA), C09Z(H3IA), C0A0(H0A0), C0A1(H0A1),
 C0A7(H0A7), C0AF(H0AR), C0AH(H0AU), C0AN(H4IA), C0AO(H5IA), C0AT(H7IA),
 C0AU(H8IA), C0AX(H0JA), C0B6(H0B6), C181(H181), C112(H112), C124(H124)
5.b Secondary CH2 refined with riding coordinates:
 C02R(H02A,H02B), C02S(H02C,H02D), C02V(H02E,H02F), C031(H03A,H03B), C033(H03C,
 H03D), C034(H03E,H03F), C037(H03G,H03H), C03A(H03I,H03J), C03B(H03K,H03L),
 C03C(H03M,H03N), C03F(H03P,H03Q), C03G(H03R,H03S), C03H(H03T,H03U), C03J(H03V,
 H03W), C03K(H03X,H03Y), C03N(H03,H), C03Q(H0AA,HA), C03U(H2AA,HB), C03V(H3AA,
 HC), C03X(H5AA,HD), C040(H04A,H04B), C041(H04C,H04D), C046(H04E,H04F),
 C04A(H04G,H04H), C04B(H04I,H04J), C04D(H04K,H04L), C04F(H04N,H04O), C04G(H04P,
 H04Q), C04H(H04R,H04S), C04J(H04T,H04U), C04K(H04V,H04W), C04L(H04X,H04Y),
 C04N(H04Z,HE), C04Q(H7AA,HF), C04T(H0BA,HG), C04U(H1BA,HH), C04V(H2BA,HI),
 C04W(H3BA,HJ), C04Y(H4BA,HK), C04Z(H5BA,HL), C052(H05A,H05B), C054(H05C,H05D),
 C056(H05E,H05F), C057(H05G,H05H), C059(H05I,H05J), C05B(H05L,H05M), C05C(H05N,
 H05O), C05D(H05P,H05Q), C05H(H05U,H05V), C05I(H05W,H05X), C05J(H05Y,HM),
 C05K(H05Z,HN), C05L(H05,HO), C05M(H6BA,HP), C05N(H7BA,HQ), C05O(H8BA,HR),
 C05R(H1CA,HS), C05S(H2CA,HT), C05U(H4CA,HU), C05V(H5CA,HV), C05X(H6CA,HW),
 C05Y(H7CA,HX), C060(H06A,H06B), C061(H06C,H06D), C062(H06E,H06F), C063(H06G,
 H06H), C064(H06I,H06J), C065(H06K,H06L), C066(H06M,H06N), C067(H06O,H06P),
 C068(H06Q,H06R), C069(H06S,H06T), C06A(H06U,H06V), C06E(H06Y,HY), C06G(H06Z,
 HZ), C06I(H9CA,H1JA), C06J(H0DA,H2JA), C06K(H1DA,H3JA), C06L(H2DA,H4JA),
 C06M(H3DA,H5JA), C06N(H4DA,H6JA), C06P(H6DA,H7JA), C06R(H8DA,H8JA), C06S(H9DA,
 H9JA), C06T(H0EA,H0KA), C06U(H1EA,H1KA), C06V(H2EA,H2KA), C06X(H4EA,H3KA),
 C06Y(H5EA,H4KA), C06Z(H6EA,H5KA), C071(H07A,H07B), C073(H07C,H07D), C074(H07E,
 H07F), C075(H07G,H07H), C078(H07I,H07J), C07C(H07M,H07N), C07F(H07Q,H07R),
 C07H(H07T,H07U), C07L(H07Y,H6KA), C07M(H07Z,H7KA), C07Q(H8EA,H8KA), C07R(H9EA,
 H9KA), C07S(H0FA,H0LA), C07W(H2FA,H1LA), C07Y(H4FA,H2LA), C07Z(H5FA,H3LA),
 C080(H08A,H08B), C084(H08C,H08D), C086(H08E,H08F), C088(H08G,H08H), C089(H08I,
 H08J), C08A(H08K,H08L), C08C(H08N,H08O), C08D(H08P,H08Q), C08E(H08R,H08S),
 C08F(H08T,H08U), C08I(H08X,H08Y), C08J(H08Z,H4LA), C08M(H7FA,H5LA), C08N(H8FA,
 H6LA), C08P(H0GA,H7LA), C08Q(H1GA,H8LA), C08S(H3GA,H9LA), C08V(H6GA,H0MA),
 C08W(H7GA,H1MA), C08X(H8GA,H2MA), C08Y(H9GA,H3MA), C08Z(H0HA,H4MA), C090(H09A,
 H09B), C092(H09C,H09D), C093(H09E,H09F), C094(H09G,H09H), C096(H09I,H09J),
 C097(H09K,H09L), C098(H09M,H09N), C09A(H09O,H09P), C09B(H09Q,H09R), C09E(H09U,
 H09V), C09H(H09Y,H5MA), C09I(H09Z,H6MA), C09J(H09,H7MA), C09K(H1HA,H8MA),
 C09P(H5HA,H9MA), C09Q(H6HA,H0NA), C09V(H0IA,H1NA), C09X(H1IA,H2NA), C09Y(H2IA,
 H3NA), C0A3(H0AB,H0AC), C0A5(H0AD,H0AE), C0A6(H0AF,H0AG), C0A9(H0AH,H0AI),
 C0AA(H0AJ,H0AK), C0AC(H0AL,H0AM), C0AD(H0AN,H0AO), C0AE(H0AP,H0AQ), C0AG(H0AS,
 H0AT), C0AJ(H0AV,H0AW), C0AK(H0AX,H0AY), C0AL(H0AZ,H4NA), C0AM(H0A,H5NA),
 C0AP(H6IA,H6NA), C0AV(H9IA,H7NA), C0B1(H0BB,H0BC), C0B2(H0BD,H0BE), C0B3(H0BF,
 H0BG), C0B4(H0BH,H0BI), C0B5(H0BJ,H0BK), C0B8(H0BL,H0BM), C0B9(H0BN,H0BO),
 C0BA(H0BP,H0BQ), C0BH(H0BR,H0BS), C0BK(H0BT,H0BU), C0BN(H0BV,H0BW), C14(H14A,
 H14B), C20(H20A,H20B), C40(H40A,H40B), C50(H50A,H50B), C92(H92A,H92B),
 C65(H65A,H65B)
5.c Aromatic/amide H refined with riding coordinates:
 C09T(H8HA)
;
_olex2_submission_special_instructions 'No special instructions were received'