Regulating the assembly and expansion of the silver cluster from the Ag<sub>37</sub> to Ag<sub>46</sub> nanowheel driven by heteroanions.
Gupta, Rakesh Kumar; Li, Li; Wang, Zhi; Han, Bao-Liang; Feng, Lei; Gao, Zhi-Yong; Tung, Chen-Ho; Sun, Di; Chemical science 14 (2023) 1138–1144; doi:10.1039/d2sc06436g

data_1568196
_publ_section_title
;
 Regulating the assembly and expansion of the silver cluster from the
 Ag<sub>37</sub> to Ag<sub>46</sub> nanowheel driven by heteroanions.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1138
_journal_page_last               1144
_journal_paper_doi               10.1039/d2sc06436g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C336 H270 Ag46 Cl6 Cr2 N6 O32 S36'
_chemical_formula_sum            'C336 H270 Ag46 Cl6 Cr2 N6 O32 S36'
_chemical_formula_weight         11336.44
_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   mixed
_audit_creation_date             2021-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                62.291(2)
_cell_angle_beta                 74.7925(16)
_cell_angle_gamma                70.3241(17)
_cell_formula_units_Z            2
_cell_length_a                   26.4405(4)
_cell_length_b                   30.6300(6)
_cell_length_c                   31.6049(6)
_cell_measurement_reflns_used    33965
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      74.6970
_cell_measurement_theta_min      2.8960
_cell_volume                     21165.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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    -16.00  68.00   1.00    3.50    --   48.20 -85.00  53.00   84
  2  \w    -60.00  23.00   1.00    3.50    --  -48.20  38.00  90.00   83
  3  \w    -68.00  21.00   1.00    3.50    --  -48.20  85.00 172.00   89
  4  \w   -120.00 -70.00   1.00    3.50    --  -48.20-125.00-180.00   50
  5  \w    -92.00 -45.00   1.00   26.00    --  -86.25  85.00 172.00   47
  6  \w   -159.00 -76.00   1.00   26.00    --  -86.25 -57.00  60.00   83
  7  \w   -159.00 -77.00   1.00   26.00    --  -86.25 -85.00  53.00   82
  8  \w   -159.00 -83.00   1.00   26.00    --  -86.25 -99.00 150.00   76
  9  \w   -101.00 -16.00   1.00   26.00    --  -86.25  57.00-180.00   85
 10  \w     93.00 177.00   1.00   26.00    --  106.49 125.00  30.00   84
 11  \w    100.00 160.00   1.00   26.00    --  106.49  85.00 172.00   60
 12  \w     94.00 177.00   1.00   26.00    --  106.49  38.00  90.00   83
 13  \w     92.00 173.00   1.00   26.00    --  106.49 125.00  90.00   81
 14  \w     32.00 118.00   1.00   26.00    --  106.49 -19.00  60.00   86
 15  \w     59.00 130.00   1.00   26.00    --  106.49 -85.00  53.00   71
 16  \w     35.00 109.00   1.00   26.00    --  106.49 -99.00-120.00   74
 17  \w     34.00 117.00   1.00   26.00    --  106.49-125.00  30.00   83
 18  \w     34.00 109.00   1.00   26.00    --  106.49 -99.00  30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282192000
_diffrn_orient_matrix_UB_12      -0.0434656000
_diffrn_orient_matrix_UB_13      0.0195265000
_diffrn_orient_matrix_UB_21      0.0255473000
_diffrn_orient_matrix_UB_22      -0.0104600000
_diffrn_orient_matrix_UB_23      -0.0452002000
_diffrn_orient_matrix_UB_31      0.0494221000
_diffrn_orient_matrix_UB_32      -0.0380323000
_diffrn_orient_matrix_UB_33      0.0256259000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            201709
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    19.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             10944
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4300
_refine_ls_number_reflns         74374
_refine_ls_number_restraints     2737
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39519
_reflns_number_total             74374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06436g2.cif
_cod_data_source_block           Ag46
_cod_depositor_comments
'Adding full bibliography for 1568196--1568197.cif.'
_cod_database_code               1568196
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         AgS
_shelx_estimated_absorpt_t_max   0.697
_shelx_estimated_absorpt_t_min   0.593
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained distances
 C324-C52
 1.55 with sigma of 0.01
 C4A-C3
 2.51 with sigma of 0.01
 C4A-C148
 1.55 with sigma of 0.01
 N2-C35
 2.7 with sigma of 0.01
 C33-C35
 1.5 with sigma of 0.01
 N2-C33
 1.15 with sigma of 0.01
 C137-N7
 1.15 with sigma of 0.01
 C137-C312
 1.5 with sigma of 0.01
 N1A-C1A
 1.15 with sigma of 0.01
 C297-N6
 1.15 with sigma of 0.01
 N1-C1
 1.15 with sigma of 0.01
 C297-C314
 1.5 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
 C1A-C2A
 1.5 with sigma of 0.01
 N8-C195
 1.15 with sigma of 0.01
 N5-C310
 1.15 with sigma of 0.01
 C195-C316
 1.5 with sigma of 0.01
 C310-C293
 1.5 with sigma of 0.01
 C11A-C336
 1.39 with sigma of 0.01
 C12A-C11A
 1.39 with sigma of 0.01
 C324-C209
 1.55 with sigma of 0.01
 C15A-C336
 1.39 with sigma of 0.01
 C15A-C14A
 1.39 with sigma of 0.01
 C328-C34
 1.55 with sigma of 0.01
 C34-C334
 1.55 with sigma of 0.01
 C148-C3
 1.55 with sigma of 0.01
 C4-C3A
 2.51 with sigma of 0.01
 C148-C3A
 1.55 with sigma of 0.01
 C4-C148
 1.55 with sigma of 0.01
 C322-C154
 1.55 with sigma of 0.01
 C322-C146
 1.55 with sigma of 0.01
 C330-C51
 1.55 with sigma of 0.01
 C330-C332
 1.55 with sigma of 0.01
 C74-C318
 1.55 with sigma of 0.01
 C318-C326
 1.55 with sigma of 0.01
 C49-C284
 1.55 with sigma of 0.01
 C274-C49
 1.55 with sigma of 0.01
 C266-C288
 1.55 with sigma of 0.01
 C266-C88
 1.55 with sigma of 0.01
 C39-C69
 1.55 with sigma of 0.01
 C39-C308
 1.55 with sigma of 0.01
 C13A-C12A
 1.39 with sigma of 0.01
 C14A-C13A
 1.39 with sigma of 0.01
 C14A-C12A
 2.408 with sigma of 0.01
 C336-C12A
 2.408 with sigma of 0.01
 C11A-C13A
 2.408 with sigma of 0.01
 C13A-C15A
 2.408 with sigma of 0.01
 C15A-C11A
 2.408 with sigma of 0.01
 C14A-C336
 2.408 with sigma of 0.01
 C311-C5
 1.51 with sigma of 0.01
 N8-C316
 2.75 with sigma of 0.01
 N1A-C2A
 2.7 with sigma of 0.01
 C159-C82
 1.5 with sigma of 0.01
2. Restrained planarity
 C22, C62, C63, C111
 with sigma of 0.01
 C11A, C12A, C13A, C14A, C15A, C336
 with sigma of 0.01
 C31, C57, C196, C335
 with sigma of 0.01
 C219, C221, C229, C290
 with sigma of 0.01
 C78, C99, C164, C166
 with sigma of 0.01
 C259, C261, C263, C278
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N2 \\sim C33 \\sim C35: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
S21 \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C148: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
O21 \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25
\\sim C25A \\sim C26 \\sim C26A \\sim C27 \\sim C27A \\sim C62 \\sim C63 \\sim
C111 \\sim C168 \\sim C251 \\sim C285: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
N7 \\sim C137 \\sim C312: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
N6 \\sim C297 \\sim C314: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
N8 \\sim C195 \\sim C316: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
N5 \\sim C293 \\sim C310: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
Ag5 \\sim Ag5A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
Ag6 \\sim Ag6A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
Ag7 \\sim Ag7A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
Cr2 \\sim O5 \\sim O5A \\sim O6 \\sim O6A \\sim O7 \\sim O7A \\sim O8 \\sim
O8A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 1.7A
Cr1 \\sim O1 \\sim O1A \\sim O2 \\sim O2A \\sim O3 \\sim O3A \\sim O4 \\sim
O4A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 1.7A
O30 \\sim C56 \\sim C82 \\sim C83 \\sim C114 \\sim C123 \\sim C133 \\sim C143
\\sim C145 \\sim C159 \\sim C182 \\sim C184 \\sim C186: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O26 \\sim C90 \\sim C110 \\sim C118 \\sim C120 \\sim C121 \\sim C161 \\sim C317
\\sim C319 \\sim C321 \\sim C323 \\sim C325 \\sim C327: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O28 \\sim C46 \\sim C92 \\sim C94 \\sim C96 \\sim C103 \\sim C105 \\sim C112
\\sim C116 \\sim C139 \\sim C232 \\sim C234 \\sim C236: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O24 \\sim C37 \\sim C60 \\sim C75 \\sim C93 \\sim C169 \\sim C185 \\sim C197
\\sim C212 \\sim C214 \\sim C216 \\sim C241 \\sim C245: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O16 \\sim C47 \\sim C65 \\sim C77 \\sim C113 \\sim C170 \\sim C183 \\sim C218
\\sim C250 \\sim C252 \\sim C254 \\sim C305 \\sim C333: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O19 \\sim C55 \\sim C80 \\sim C81 \\sim C84 \\sim C172 \\sim C174 \\sim C176
\\sim C180 \\sim C189 \\sim C190 \\sim C201 \\sim C226: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O17 \\sim C32 \\sim C45 \\sim C66 \\sim C101 \\sim C117 \\sim C207 \\sim C210
\\sim C247 \\sim C260 \\sim C262 \\sim C264 \\sim C295: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O12 \\sim C38 \\sim C42 \\sim C76 \\sim C107 \\sim C109 \\sim C191 \\sim C242
\\sim C244 \\sim C246 \\sim C253 \\sim C313 \\sim C331: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O15 \\sim C58 \\sim C86 \\sim C87 \\sim C177 \\sim C198 \\sim C199 \\sim C200
\\sim C202 \\sim C243 \\sim C267 \\sim C275 \\sim C329: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O11 \\sim C53 \\sim C147 \\sim C149 \\sim C151 \\sim C153 \\sim C155 \\sim C157
\\sim C175 \\sim C235 \\sim C271 \\sim C273 \\sim C315: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O18 \\sim C50 \\sim C64 \\sim C71 \\sim C91 \\sim C136 \\sim C230 \\sim C238
\\sim C248 \\sim C281 \\sim C298 \\sim C300 \\sim C302: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O9 \\sim C31 \\sim C57 \\sim C67 \\sim C85 \\sim C122 \\sim C192 \\sim C194
\\sim C196 \\sim C268 \\sim C270 \\sim C272 \\sim C335: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O31 \\sim C30 \\sim C130 \\sim C132 \\sim C219 \\sim C221 \\sim C223 \\sim C225
\\sim C227 \\sim C229 \\sim C290 \\sim C292 \\sim C294: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O10 \\sim C29 \\sim C54 \\sim C61 \\sim C78 \\sim C97 \\sim C99 \\sim C162
\\sim C164 \\sim C166 \\sim C220 \\sim C222 \\sim C224 \\sim C233: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O23 \\sim C68 \\sim C124 \\sim C126 \\sim C255 \\sim C257 \\sim C259 \\sim C261
\\sim C263 \\sim C265 \\sim C278 \\sim C280 \\sim C282: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
Ag4 \\sim Ag4A \\sim Ag4B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
Ag3 \\sim Ag3A \\sim Ag3B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
Ag2 \\sim Ag2A \\sim Ag2B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
Ag1 \\sim Ag1A \\sim Ag1B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
S28 \\sim C34 \\sim C328 \\sim C334: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S5 \\sim C146 \\sim C154 \\sim C322: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S22 \\sim C52 \\sim C209 \\sim C324: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S14 \\sim C51 \\sim C330 \\sim C332: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S20 \\sim C74 \\sim C318 \\sim C326: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S24 \\sim C70 \\sim C128 \\sim C286: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S18 \\sim C88 \\sim C266 \\sim C288: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S6 \\sim C39 \\sim C69 \\sim C308: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S8 \\sim C49 \\sim C274 \\sim C284: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
O25 \\sim C11 \\sim C11A \\sim C12 \\sim C12A \\sim C13 \\sim C13A \\sim C14
\\sim C14A \\sim C15 \\sim C15A \\sim C193 \\sim C215 \\sim C249 \\sim C277
\\sim C279 \\sim C283 \\sim C336: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
O20 \\sim C98 \\sim C100 \\sim C102 \\sim C104 \\sim C106 \\sim C108 \\sim C163
\\sim C171 \\sim C181 \\sim C211 \\sim C231 \\sim C233: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O14 \\sim C5 \\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8 \\sim C8A
\\sim C9 \\sim C9A \\sim C10 \\sim C10A \\sim C28 \\sim C95 \\sim C167 \\sim
C188 \\sim C299 \\sim C311: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
O29 \\sim C16 \\sim C16A \\sim C17 \\sim C17A \\sim C18 \\sim C18A \\sim C19
\\sim C19A \\sim C20 \\sim C20A \\sim C21 \\sim C21A \\sim C41 \\sim C79 \\sim
C178 \\sim C291 \\sim C301 \\sim C309: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
O22 \\sim C43 \\sim C44 \\sim C59 \\sim C89 \\sim C187 \\sim C203 \\sim C204
\\sim C206 \\sim C208 \\sim C239 \\sim C287 \\sim C303: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
N1 \\sim N1A \\sim C1 \\sim C1A \\sim C2 \\sim C2A: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
Ag8 \\sim Ag8A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Ag1(0.3) Ag1A(0.5) Ag1B(0.2) Ag2(0.3) Ag2A(0.5) Ag2B(0.2)
 Ag3(0.3333) Ag3A(0.3333) Ag3B(0.3333) Ag4(0.2) Ag4A(0.4) Ag4B(0.4) Ag5(0.4)
 Ag5A(0.6) Ag6(0.3) Ag6A(0.7) Ag7(0.5) Ag7A(0.5) Ag8(0.1) Ag8A(0.9) O1(0.5)
 O1A(0.5) O2(0.5) O2A(0.5) O3(0.5) O3A(0.5) O4(0.5) O4A(0.5) O5(0.5) O5A(0.5)
 O6(0.5) O6A(0.5) O7(0.5) O7A(0.5) O8(0.5) O8A(0.5) N1(0.5) N1A(0.5) C1(0.5)
 C1A(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5)
 H2AC(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 H3AC(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5)
 H4AC(0.5) C5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5)
 H9(0.5) C10(0.5) H10(0.5) C10A(0.5) H10A(0.5) C5A(0.5) C6A(0.5) H6A(0.5)
 C7A(0.5) H7A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5) C11(0.75) H11(0.75)
 C12(0.75) H12(0.75) C13(0.75) H13(0.75) C14(0.75) H14(0.75) C15(0.75)
 H15(0.75) C11A(0.25) H11A(0.25) C12A(0.25) H12A(0.25) C13A(0.25) H13A(0.25)
 C14A(0.25) H14A(0.25) C15A(0.25) H15A(0.25) C18(0.5) H18(0.5) C17(0.5)
 H17(0.5) C16(0.5) C21(0.5) H21(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5)
 C20A(0.5) H20A(0.5) C21A(0.5) H21A(0.5) C16A(0.5) C17A(0.5) H17A(0.5)
 C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5) C22(0.4) C27(0.4) H27(0.4) C26(0.4)
 H26(0.4) C25(0.4) H25(0.4) C24(0.4) H24(0.4) C23(0.4) H23(0.4) C27A(0.6)
 H27A(0.6) C26A(0.6) H26A(0.6) C25A(0.6) H25A(0.6) C24A(0.6) H24A(0.6)
 C23A(0.6) H23A(0.6) C22A(0.6) H148(0.5) H14E(0.5)
5.a Riding coordinates:
 C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C70(H70A,H70B,H70C), C293(H29A,H29B,
 H29C), C312(H31A,H31B,H31C)
5.b Ternary CH refined with riding coordinates:
 C34(H34), C39(H39), C48(H48), C49(H49), C148(H148), C148(H14E), C256(H256),
 C266(H266), C286(H286), C318(H318), C322(H322), C324(H324), C330(H330)
5.c Me refined with riding coordinates:
 C4A(H4AA,H4AB,H4AC)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C10A(H10A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C18(H18), C17(H17),
  C21(H21), C20(H20), C19(H19), C20A(H20A), C21A(H21A), C17A(H17A), C18A(H18A),
 C19A(H19A), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23), C27A(H27A),
 C26A(H26A), C25A(H25A), C24A(H24A), C23A(H23A), C28(H28), C32(H32), C260(H260),
  C117(H117), C262(H262), C66(H66), C36(H36), C37(H37), C93(H93), C214(H214),
 C60(H60), C216(H216), C40(H40), C42(H42), C43(H43), C204(H204), C89(H89),
 C206(H206), C59(H59), C208(H208), C45(H45), C53(H53), C57(H57), C31(H31),
 C62(H62), C63(H63), C64(H64), C72(H72), C73(H73), C75(H75), C79(H79),
 C182(H182), C56(H56), C184(H184), C83(H83), C186(H186), C84(H84), C198(H198),
 C58(H58), C200(H200), C87(H87), C202(H202), C95(H95), C100(H100), C102(H102),
 C104(H104), C106(H106), C108(H108), C107(H107), C242(H242), C38(H38),
 C244(H244), C109(H109), C112(H112), C118(H118), C124(H124), C68(H68),
 C280(H280), C126(H126), C282(H282), C129(H129), C130(H130), C30(H30),
 C292(H292), C132(H132), C294(H294), C133(H133), C134(H134), C135(H135),
 C138(H138), C139(H139), C142(H142), C143(H143), C147(H147), C151(H151),
 C153(H153), C155(H155), C157(H157), C150(H150), C152(H152), C156(H156),
 C158(H158), C161(H161), C164(H164), C166(H166), C165(H165), C172(H172),
 C174(H174), C55(H55), C176(H176), C81(H81), C173(H173), C181(H181), C197(H197),
  C205(H205), C210(H210), C213(H213), C218(H218), C221(H221), C229(H229),
 C220(H220), C97(H97), C222(H222), C61(H61), C224(H224), C226(H226), C228(H228),
  C230(H230), C232(H232), C234(H234), C46(H46), C236(H236), C105(H105),
 C233(H233), C239(H239), C250(H250), C252(H252), C113(H113), C254(H254),
 C65(H65), C259(H259), C263(H263), C268(H268), C270(H270), C67(H67), C272(H272),
  C122(H122), C273(H273), C275(H275), C277(H277), C279(H279), C298(H298),
 C50(H50), C300(H300), C136(H136), C71(H71), C301(H301), C304(H304), C306(H306),
  C313(H313), C317(H317), C321(H321), C323(H323), C325(H325), C327(H327),
 C320(H320), C329(H329), C333(H333)
5.e Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,C10), C10A(C5A,C6A,C7A,C8A,C9A), C11(C12,C13,C14,C15,C336),
 C18(C17,C16,C21,C20,C19), C20A(C21A,C16A,C17A,C18A,C19A), C22(C27,C26,C25,C24,
 C23), C27A(C26A,C25A,C24A,C23A,C22A), C32(C260,C117,C262,C66,C264), C37(C212,
 C93,C214,C60,C216), C44(C204,C89,C206,C59,C208), C57(C192,C85,C194,C31,C196),
 C82(C182,C56,C184,C83,C186), C86(C198,C58,C200,C87,C202), C98(C100,C102,C104,
 C106,C108), C107(C242,C38,C244,C109,C246), C124(C278,C68,C280,C126,C282),
 C130(C290,C30,C292,C132,C294), C147(C149,C151,C153,C155,C157), C162(C29,C164,
 C78,C166,C54), C172(C80,C174,C55,C176,C81), C219(C221,C223,C225,C227,C229),
 C220(C97,C222,C61,C224,C99), C232(C103,C234,C46,C236,C105), C250(C47,C252,C113,
 C254,C65), C255(C257,C259,C261,C263,C265), C268(C335,C270,C67,C272,C122),
 C298(C50,C300,C136,C302,C71), C317(C319,C321,C323,C325,C327)
5.f Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C88(H88A,H88B,H88C), C115(H11B,H11C,H11D), C119(H11E,H11F,H11G),
 C128(H12B,H12C,H12D), C146(H14B,H14C,H14D), C154(H15B,H15C,H15D), C209(H20B,
 H20C,H20D), C258(H25B,H25C,H25D), C274(H27B,H27C,H27D), C276(H27E,H27F,H27G),
 C284(H28A,H28B,H28C), C288(H28D,H28E,H28F), C308(H30A,H30B,H30C), C314(H31D,
 H31E,H31F), C316(H31G,H31H,H31I), C326(H32A,H32B,H32C), C328(H32D,H32E,H32F),
 C332(H33A,H33B,H33C), C334(H33D,H33E,H33F)
;
_shelx_res_checksum              34524
_shelx_hkl_checksum              71501
_shelx_fab_checksum              14877
_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 2.271
_oxdiff_exptl_absorpt_empirical_full_min 0.625