Anisotropic Evolution of Nanoclusters from Ag40 to Ag45: Halogen- and Defect-Induced Epitaxial Growth in Nanoclusters
Du, Wenjun; Deng, Shiyao; Chen, Shuang; Jin, Shan; Zhen, Yaru; Pei, Yong; Zhu, Manzhou; The Journal of Physical Chemistry Letters  (2021) 6654–6660; doi:10.1021/acs.jpclett.1c01713

data_8000510
_publ_section_title
;
 Anisotropic Evolution of Nanoclusters from Ag40 to Ag45: Halogen- and
 Defect-Induced Epitaxial Growth in Nanoclusters
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              6654
_journal_page_last               6660
_journal_paper_doi               10.1021/acs.jpclett.1c01713
_journal_year                    2021
_chemical_formula_moiety         'C333 H398 Ag45 Cl2 O26 S22'
_chemical_formula_sum            'C333 H398 Ag45 Cl2 O26 S22'
_chemical_formula_weight         10446.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2935(9)
_cell_length_b                   41.0208(14)
_cell_length_c                   40.3958(14)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.38
_cell_volume                     42241(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            380833
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         0.839
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0901 before and 0.0620 after correction. The Ratio of minimum to maximum transmission is 0.7477. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             20420
_refine_diff_density_max         7.714
_refine_diff_density_min         -4.687
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3780
_refine_ls_number_reflns         97038
_refine_ls_number_restraints     2548
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2274
_refine_ls_R_factor_gt           0.1249
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+1746.2742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2797
_refine_ls_wR_factor_ref         0.3664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                46504
_reflns_number_total             97038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01713_si_002.cif
_cod_data_source_block           ag45-dwj_a_pl
_cod_database_code               8000510
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C258-C257
 2.48 with sigma of 0.02
 C140-C139
 1.5 with sigma of 0.01
 C121-C122
 1.5 with sigma of 0.02
 C121-O5
 1.28 with sigma of 0.02
 C121-O6
 1.28 with sigma of 0.02
 C200-C199
 1.5 with sigma of 0.01
 C98-C96
 2.48 with sigma of 0.02
 C97-C96
 2.48 with sigma of 0.02
 H93-H97B
 2 with sigma of 0.02
 C5-C325 = C331-C325 = C326-C325 = C327-C325 = C328-C185 = C332-C328 = C329-
 C328 = C330-C328 = C303-C300 = C304-C303 = C305-C303 = C306-C303 = C73-C70 =
 C76-C73 = C74-C73 = C75-C73 = C267-C264 = C268-C267 = C270-C267 = C269-C267 =
 C292-C289 = C293-C292 = C295-C292 = C294-C292 = C44-C41 = C46-C44 = C47-C44 =
 C45-C44 = C26-C23 = C29-C26 = C28-C26 = C27-C26 = C84-C81 = C85-C84 = C87-C84 =
  C86-C84 = C95-C92 = C98-C95 = C96-C95 = C97-C95 = C117-C114 = C119-C117 =
 C118-C117 = C120-C117 = C135-C132 = C137-C135 = C136-C135 = C138-C135 = C321-
 C275 = C323-C321 = C322-C321 = C324-C321 = C238-C235 = C239-C238 = C240-C238 =
 C241-C238 = C195-C192 = C197-C195 = C196-C195 = C198-C195 = C256-C253 = C257-
 C256 = C259-C256 = C258-C256 = C160-C157 = C162-C160 = C161-C160 = C163-C160 =
 C15-C12 = C17-C15 = C16-C15 = C18-C15 = C55-C52 = C58-C55 = C56-C55 = C57-C55 =
  C178-C175 = C180-C178 = C179-C178 = C333-C178 = C213-C210 = C216-C213 = C214-
 C213 = C215-C213 = C106-C103 = C109-C106 = C108-C106 = C107-C106
 1.53 with sigma of 0.01
 H13C-H133
 2 with sigma of 0.02
 O5-C122 \\sim C122-O6
 with sigma of 0.02
3. Restrained planarity
 C122, C121, O6, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C164 \\sim C165 \\sim C166 \\sim C167 \\sim C168 \\sim C169 \\sim C170 \\sim
O11 \\sim O12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O2 \\sim C30 \\sim O1 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim Ag34 \\sim Ag33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C250 \\sim C255 \\sim C254 \\sim C253 \\sim C252 \\sim C251 \\sim C256 \\sim
C257 \\sim C258 \\sim C259: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C139 \\sim O8 \\sim O7 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144
\\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O7 \\sim Ag43 \\sim Ag19 \\sim Ag18 \\sim O8 \\sim C139 \\sim C141 \\sim C140
\\sim C145 \\sim C144 \\sim C143 \\sim C142: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O8 \\sim O7 \\sim C139 \\sim C140 \\sim C145 \\sim C144 \\sim C143 \\sim C142
\\sim C141 \\sim Ag18 \\sim Ag19 \\sim Ag43: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C121 \\sim O6 \\sim O5 \\sim C122 \\sim C127 \\sim C126 \\sim C125 \\sim C124
\\sim C123: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Ag21 \\sim Ag44 \\sim O5 \\sim C121 \\sim O6 \\sim C122 \\sim C123 \\sim C124
\\sim C125 \\sim C126 \\sim C127: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O5 \\sim Ag44 \\sim Ag21 \\sim O6 \\sim C121 \\sim C122 \\sim C123 \\sim C124
\\sim C125 \\sim C126 \\sim C127: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O13 \\sim O14 \\sim C199 \\sim C200 \\sim C205 \\sim C204 \\sim C203 \\sim C202
\\sim C201: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C181 \\sim C182 \\sim C187 \\sim C186 \\sim C185 \\sim C184 \\sim C183 \\sim
C328 \\sim C329 \\sim C330 \\sim C332: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C195 \\sim C198 \\sim C196 \\sim C197: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C303 \\sim C304 \\sim C306 \\sim C305: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C95 \\sim C97 \\sim C96 \\sim C98: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Ag45 \\sim Ag42 \\sim Ag21: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Ag32 \\sim Ag33 \\sim Ag31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C140) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C154) \\sim Ueq,
Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C160) \\sim Ueq,
Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C163) \\sim Ueq,
Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C166) \\sim Ueq,
Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq,
Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C175) \\sim Ueq,
Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C181) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C184) \\sim Ueq,
Uanis(C185) \\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C187) \\sim Ueq,
Uanis(C188) \\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(C190) \\sim Ueq,
Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C193) \\sim Ueq,
Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C196) \\sim Ueq,
Uanis(C197) \\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C200) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C201) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C217) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C220) \\sim Ueq,
Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C224) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C226) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C232) \\sim Ueq,
Uanis(C233) \\sim Ueq, Uanis(C234) \\sim Ueq, Uanis(C235) \\sim Ueq,
Uanis(C236) \\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C238) \\sim Ueq,
Uanis(C239) \\sim Ueq, Uanis(C240) \\sim Ueq, Uanis(C241) \\sim Ueq,
Uanis(C242) \\sim Ueq, Uanis(C243) \\sim Ueq, Uanis(C244) \\sim Ueq,
Uanis(C245) \\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C247) \\sim Ueq,
Uanis(C248) \\sim Ueq, Uanis(C249) \\sim Ueq, Uanis(C250) \\sim Ueq,
Uanis(C251) \\sim Ueq, Uanis(C252) \\sim Ueq, Uanis(C253) \\sim Ueq,
Uanis(C254) \\sim Ueq, Uanis(C255) \\sim Ueq, Uanis(C256) \\sim Ueq,
Uanis(C257) \\sim Ueq, Uanis(C258) \\sim Ueq, Uanis(C259) \\sim Ueq,
Uanis(C260) \\sim Ueq, Uanis(C261) \\sim Ueq, Uanis(C262) \\sim Ueq,
Uanis(C263) \\sim Ueq, Uanis(C264) \\sim Ueq, Uanis(C265) \\sim Ueq,
Uanis(C266) \\sim Ueq, Uanis(C267) \\sim Ueq, Uanis(C268) \\sim Ueq,
Uanis(C269) \\sim Ueq, Uanis(C270) \\sim Ueq, Uanis(C271) \\sim Ueq,
Uanis(C272) \\sim Ueq, Uanis(C273) \\sim Ueq, Uanis(C274) \\sim Ueq,
Uanis(C275) \\sim Ueq, Uanis(C276) \\sim Ueq, Uanis(C277) \\sim Ueq,
Uanis(C278) \\sim Ueq, Uanis(C279) \\sim Ueq, Uanis(C280) \\sim Ueq,
Uanis(C281) \\sim Ueq, Uanis(C282) \\sim Ueq, Uanis(C283) \\sim Ueq,
Uanis(C284) \\sim Ueq, Uanis(C285) \\sim Ueq, Uanis(C286) \\sim Ueq,
Uanis(C287) \\sim Ueq, Uanis(C288) \\sim Ueq, Uanis(C289) \\sim Ueq,
Uanis(C290) \\sim Ueq, Uanis(C291) \\sim Ueq, Uanis(C292) \\sim Ueq,
Uanis(C293) \\sim Ueq, Uanis(C294) \\sim Ueq, Uanis(C295) \\sim Ueq,
Uanis(C296) \\sim Ueq, Uanis(C297) \\sim Ueq, Uanis(C298) \\sim Ueq,
Uanis(C299) \\sim Ueq, Uanis(C300) \\sim Ueq, Uanis(C301) \\sim Ueq,
Uanis(C302) \\sim Ueq, Uanis(C303) \\sim Ueq, Uanis(C304) \\sim Ueq,
Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq, Uanis(C307) \\sim Ueq,
Uanis(C308) \\sim Ueq, Uanis(C309) \\sim Ueq, Uanis(C310) \\sim Ueq,
Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq, Uanis(C319) \\sim Ueq,
Uanis(C320) \\sim Ueq, Uanis(C321) \\sim Ueq, Uanis(C322) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C324) \\sim Ueq, Uanis(C325) \\sim Ueq,
Uanis(C326) \\sim Ueq, Uanis(C327) \\sim Ueq, Uanis(C328) \\sim Ueq,
Uanis(C329) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C331) \\sim Ueq,
Uanis(C332) \\sim Ueq, Uanis(C333) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: Ag20(0.5) Ag22(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C19(H19A,H19B), C37(H37A,H37B), C48(H48A,H48B),
 C66(H66A,H66B), C69(H69A,H69B), C77(H77A,H77B), C88(H88A,H88B), C99(H99A,H99B),
  C110(H11A,H11B), C128(H12D,H12E), C134(H13A,H13B), C153(H15A,H15B), C171(H17D,
 H17E), C181(H18G,H18H), C188(H18I,H18J), C206(H20A,H20B), C231(H23A,H23B),
 C245(H24G,H24H), C248(H24I,H24J), C249(H24K,H24L), C260(H26A,H26B), C285(H28D,
 H28E), C296(H29M,H29N)
6.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C96(H96A,H96B,H96C), C97(H97A,
 H97B,H97C), C98(H98A,H98B,H98C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F),
 C109(H10G,H10H,H10I), C118(H11C,H11D,H11E), C119(H11F,H11G,H11H), C120(H12A,
 H12B,H12C), C136(H13C,H13D,H13E), C137(H13F,H13G,H13H), C138(H13I,H13J,H13K),
 C161(H16D,H16E,H16F), C162(H16G,H16H,H16I), C163(H16J,H16K,H16L), C179(H17F,
 H17G,H17H), C180(H18D,H18E,H18F), C196(H19C,H19D,H19E), C197(H19F,H19G,H19H),
 C214(H21A,H21B,H21C), C215(H21D,H21E,H21F), C216(H21G,H21H,H21I), C239(H23C,
 H23D,H23E), C240(H24A,H24B,H24C), C241(H24D,H24E,H24F), C257(H25A,H25B,H25C),
 C258(H25D,H25E,H25F), C259(H25G,H25H,H25I), C268(H26C,H26D,H26E), C269(H26F,
 H26G,H26H), C270(H27D,H27E,H27F), C293(H29D,H29E,H29F), C294(H29G,H29H,H29I),
 C295(H29J,H29K,H29L), C304(H30A,H30B,H30C), C305(H30D,H30E,H30F), C306(H30G,
 H30H,H30I), C322(H32A,H32B,H32C), C323(H32D,H32E,H32F), C324(H32G,H32H,H32I),
 C326(H32J,H32K,H32L), C327(H32M,H32N,H32O), C329(H32P,H32Q,H32R), C330(H33A,
 H33B,H33C), C331(H33D,H33E,H33F), C332(H33G,H33H,H33I), C333(H33J,H33K,H33L)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C21(H21), C22(H22), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C39(H39), C40(H40), C42(H42), C43(H43), C50(H50), C51(H51),
 C53(H53), C54(H54), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
  C71(H71), C72(H72), C79(H79), C80(H80), C82(H82), C83(H83), C90(H90),
 C91(H91), C93(H93), C94(H94), C101(H101), C102(H102), C104(H104), C105(H105),
 C112(H112), C113(H113), C115(H115), C116(H116), C123(H123), C124(H124),
 C125(H125), C126(H126), C127(H127), C130(H130), C131(H131), C133(H133),
 C145(H145), C144(H144), C143(H143), C142(H142), C141(H141), C148(H148),
 C149(H149), C150(H150), C151(H151), C152(H152), C155(H155), C156(H156),
 C158(H158), C159(H159), C170(H170), C169(H169), C168(H168), C167(H167),
 C166(H166), C173(H173), C174(H174), C176(H176), C177(H177), C183(H183),
 C184(H184), C186(H186), C187(H187), C190(H190), C191(H191), C193(H193),
 C194(H194), C205(H205), C204(H204), C203(H203), C202(H202), C201(H201),
 C208(H208), C209(H209), C211(H211), C212(H212), C223(H223), C222(H222),
 C221(H221), C220(H220), C219(H219), C226(H226), C227(H227), C228(H228),
 C229(H229), C230(H230), C233(H233), C234(H234), C236(H236), C237(H237),
 C244(H244), C246(H246), C247(H247), C251(H251), C252(H252), C254(H254),
 C255(H255), C262(H262), C263(H263), C265(H265), C266(H266), C271(H271),
 C273(H273), C274(H274), C276(H276), C277(H277), C280(H280), C281(H281),
 C282(H282), C283(H283), C284(H284), C287(H287), C288(H288), C290(H290),
 C291(H291), C298(H298), C299(H299), C301(H301), C302(H302), C309(H309),
 C310(H310), C311(H311), C312(H312), C313(H313), C316(H316), C317(H317),
 C318(H318), C319(H319), C320(H320)
6.d Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36), C122(C123,C124,C125,C126,C127), C140(C145,C144,C143,
 C142,C141), C165(C170,C169,C168,C167,C166), C182(C183,C184,C185,C186,C187),
 C200(C205,C204,C203,C202,C201), C218(C223,C222,C221,C220,C219)
6.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C198(H19I,H19J,H19K)
;
_shelx_res_checksum              32309
_shelx_hkl_checksum              53125
_shelx_fab_checksum              11641
_olex2_submission_special_instructions 'No special instructions were received'