Efficient synthesis of Au<sub>36</sub>(SR)<sub>24</sub> nanoclusters <i>via</i> the cluster-from-cluster approach.
Lin, Yan-Yan; Nan, Zi-Ang; Lei, Zhen; Wang, Quan-Ming; Nanoscale 17 (2025) 8724–8730; doi:10.1039/d5nr00203f

data_1574032
_publ_section_title
;
 Efficient synthesis of Au<sub>36</sub>(SR)<sub>24</sub> nanoclusters
 <i>via</i> the cluster-from-cluster approach.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              8724
_journal_page_last               8730
_journal_paper_doi               10.1039/d5nr00203f
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety
'0.5(C240 H154 Au36 S24), 0.5(C230 H161 Au36 S24)'
_chemical_formula_sum            'C240 H168 Au36 S24'
_chemical_formula_weight         10911.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-01-15 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1507(3)
_cell_length_b                   61.3884(7)
_cell_length_c                   20.3138(5)
_cell_measurement_reflns_used    31970
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      58.9420
_cell_measurement_theta_min      3.5850
_cell_volume                     25100.1(8)
_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)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.4273
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            152422
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        59.194
_diffrn_reflns_theta_max         59.194
_diffrn_reflns_theta_min         3.611
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    40.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_description       block
_exptl_crystal_F_000             19344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.941
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details
;
 Flack x determined using 15179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.185(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4201
_refine_ls_number_reflns         70055
_refine_ls_number_restraints     3465
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                48503
_reflns_number_total             70055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00203f2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 1574029--1574035.cif.'
_cod_database_code               1574032
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 S40-C400 = S26-C260 = S47-C470
 1.75 with sigma of 0.02
 S26-C260
 1.75 with sigma of 0.02
 S47-C470
 1.75 with sigma of 0.02
 S40-C400
 1.75 with sigma of 0.02
 S18-C180
 1.75 with sigma of 0.02
 S42-C420
 1.75 with sigma of 0.02
 S43-C430
 1.75 with sigma of 0.02
 S8-C80
 1.75 with sigma of 0.02
 C401-S40 \\sim S40-C409
 with sigma of 0.02
 S6-C61 \\sim S6-C69
 with sigma of 0.02
 S47-C479 \\sim S47-C471
 with sigma of 0.02
 S40-C401 \\sim S40-C409
 with sigma of 0.02
 S18-C181 \\sim S18-C189
 with sigma of 0.02
 S47-C471 \\sim S47-C479
 with sigma of 0.02
 S42-C421 \\sim S42-C429
 with sigma of 0.02
 S43-C431 \\sim S43-C439
 with sigma of 0.02
 S8-C81 \\sim S8-C89
 with sigma of 0.02
 S26-C261 \\sim S26-C269
 with sigma of 0.02
2. Restrained planarity
 C85, C84, C83, C82, C87, C86, C88, C81, C80, C89, S8
 with sigma of 0.1
 C474, C475, C476, C473, C472, C477, C478, C471, C470, C479, S47
 with sigma of 0.1
 S40, C400, C401, C409, C408, C407, C402, C403, C406, C405, C404
 with sigma of 0.1
 S18, C180, C189, C181, C188, C187, C182, C183, C186, C184, C185
 with sigma of 0.1
 S42, C420, C429, C421, C422, C427, C428, C426, C423, C424, C425
 with sigma of 0.1
 C264, C265, C266, C263, C262, C267, C268, C261, C260, C269, S26
 with sigma of 0.1
 C475, C474, C473, C476, C477, C472, C471, C478, C479, C470, S47
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
S28 \\sim C283 \\sim C285 \\sim C286 \\sim C289 \\sim C281 \\sim C280 \\sim
C284 \\sim C287 \\sim C288 \\sim C282: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S39 \\sim C399 \\sim C393 \\sim C395 \\sim C391 \\sim C390 \\sim C397 \\sim
C392 \\sim C398 \\sim C396 \\sim C394: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S9 \\sim C90 \\sim C96 \\sim C95 \\sim C93 \\sim C91 \\sim C94 \\sim C99 \\sim
C98 \\sim C92 \\sim C97: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S24 \\sim C247 \\sim C248 \\sim C240 \\sim C241 \\sim C249 \\sim C244 \\sim
C246 \\sim C242 \\sim C245 \\sim C243: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S2 \\sim C23 \\sim C24 \\sim C21 \\sim C20 \\sim C29 \\sim C28 \\sim C25 \\sim
C27 \\sim C22 \\sim C26: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S12 \\sim C125 \\sim C124 \\sim C121 \\sim C126 \\sim C120 \\sim C122 \\sim
C129 \\sim C127 \\sim C128 \\sim C123: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S36 \\sim C360 \\sim C365 \\sim C363 \\sim C362 \\sim C369 \\sim C366 \\sim
C364 \\sim C368 \\sim C367 \\sim C361: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S33 \\sim C339 \\sim C332 \\sim C336 \\sim C330 \\sim C337 \\sim C338 \\sim
C335 \\sim C331 \\sim C334 \\sim C333: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S38 \\sim C387 \\sim C384 \\sim C380 \\sim C389 \\sim C381 \\sim C385 \\sim
C386 \\sim C388 \\sim C382 \\sim C383: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S48 \\sim C482 \\sim C487 \\sim C486 \\sim C480 \\sim C481 \\sim C489 \\sim
C485 \\sim C484 \\sim C483 \\sim C488: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S35 \\sim C356 \\sim C354 \\sim C353 \\sim C351 \\sim C352 \\sim C358 \\sim
C357 \\sim C350 \\sim C359 \\sim C355: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S29 \\sim C299 \\sim C290 \\sim C298 \\sim C291 \\sim C292 \\sim C293 \\sim
C294 \\sim C296 \\sim C297 \\sim C295: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S41 \\sim C415 \\sim C419: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S19 \\sim C199 \\sim C191 \\sim C195 \\sim C190 \\sim C196 \\sim C197 \\sim
C194 \\sim C193 \\sim C192 \\sim C198: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S7 \\sim C78 \\sim C72 \\sim C70 \\sim C75 \\sim C71 \\sim C79 \\sim C77 \\sim
C76 \\sim C73 \\sim C74: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S3 \\sim C34 \\sim C35 \\sim C33 \\sim C37 \\sim C30 \\sim C39 \\sim C31 \\sim
C36 \\sim C32 \\sim C38: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S23 \\sim C236 \\sim C231 \\sim C232 \\sim C237 \\sim C239 \\sim C238 \\sim
C234 \\sim C230 \\sim C233 \\sim C235: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S4 \\sim C46 \\sim C40 \\sim C42 \\sim C41 \\sim C43 \\sim C44 \\sim C49 \\sim
C47 \\sim C48 \\sim C45: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S34 \\sim C341 \\sim C343 \\sim C349 \\sim C345 \\sim C346 \\sim C344 \\sim
C340 \\sim C342 \\sim C347 \\sim C348: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S30 \\sim C303 \\sim C301 \\sim C300 \\sim C307 \\sim C302 \\sim C308 \\sim
C305 \\sim C304 \\sim C306 \\sim C309: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S11 \\sim C117 \\sim C112 \\sim C114 \\sim C119 \\sim C110 \\sim C118 \\sim
C113 \\sim C111 \\sim C115 \\sim C116: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S21 \\sim C213 \\sim C210 \\sim C211 \\sim C215 \\sim C218 \\sim C219 \\sim
C214 \\sim C212 \\sim C216 \\sim C217: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S15 \\sim C155 \\sim C151 \\sim C159 \\sim C152 \\sim C150 \\sim C157 \\sim
C154 \\sim C158 \\sim C156 \\sim C153: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S41 \\sim C415 \\sim C410 \\sim C411 \\sim C413 \\sim C419 \\sim C412 \\sim
C416 \\sim C418 \\sim C414 \\sim C417: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S17 \\sim C173 \\sim C175 \\sim C170 \\sim C179 \\sim C171 \\sim C178 \\sim
C177 \\sim C174 \\sim C172 \\sim C176: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S5 \\sim C57 \\sim C58 \\sim C55 \\sim C56 \\sim C50 \\sim C59 \\sim C51 \\sim
C52 \\sim C53 \\sim C54: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S10 \\sim C104 \\sim C109 \\sim C102 \\sim C105 \\sim C108 \\sim C101 \\sim
C106 \\sim C107 \\sim C103 \\sim C100: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S22 \\sim C224 \\sim C226 \\sim C225 \\sim C220 \\sim C227 \\sim C228 \\sim
C229 \\sim C222 \\sim C221 \\sim C223: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S13 \\sim C132 \\sim C138 \\sim C139 \\sim C131 \\sim C133 \\sim C137 \\sim
C136 \\sim C130 \\sim C135 \\sim C134: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S18 \\sim C185 \\sim C181 \\sim C180 \\sim C189 \\sim C187 \\sim C188 \\sim
C182 \\sim C186 \\sim C183 \\sim C184: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S8 \\sim C80 \\sim C89 \\sim C83 \\sim C85 \\sim C81 \\sim C88 \\sim C82 \\sim
C86 \\sim C87 \\sim C84: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S31 \\sim C316 \\sim C312 \\sim C311 \\sim C319 \\sim C317 \\sim C310 \\sim
C313 \\sim C318 \\sim C314 \\sim C315: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S44 \\sim C447 \\sim C442 \\sim C445 \\sim C446 \\sim C448 \\sim C441 \\sim
C449 \\sim C440 \\sim C444 \\sim C443: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S45 \\sim C455 \\sim C456 \\sim C458 \\sim C451 \\sim C457 \\sim C459 \\sim
C452 \\sim C450 \\sim C454 \\sim C453: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Au57 \\sim Au50 \\sim S44 \\sim C447 \\sim C442 \\sim C445 \\sim C446 \\sim
C448 \\sim C441 \\sim C449 \\sim C440 \\sim C444 \\sim C443: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
S37 \\sim C372 \\sim C374 \\sim C371 \\sim C377 \\sim C370 \\sim C378 \\sim
C373 \\sim C379 \\sim C376 \\sim C375: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S32 \\sim C320 \\sim C322 \\sim C328 \\sim C329 \\sim C327 \\sim C326 \\sim
C321 \\sim C325 \\sim C324 \\sim C323: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Au41 \\sim Au51 \\sim S31 \\sim C316 \\sim C312 \\sim C311 \\sim C319 \\sim
C317 \\sim C310 \\sim C313 \\sim C318 \\sim C314 \\sim C315: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
S20 \\sim C201 \\sim C209 \\sim C208 \\sim C202 \\sim C207 \\sim C200 \\sim
C205 \\sim C204 \\sim C203 \\sim C206: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Au38 \\sim Au73 \\sim Au37 \\sim S26 \\sim C268 \\sim C265 \\sim C263 \\sim
C266 \\sim C267 \\sim C262 \\sim C269 \\sim C260 \\sim C264 \\sim C261: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au28 \\sim Au4 \\sim S6 \\sim C60 \\sim C61 \\sim C64 \\sim C69 \\sim C66 \\sim
C68 \\sim C62 \\sim C67 \\sim C65 \\sim C63: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
S25 \\sim C253 \\sim C259 \\sim C252 \\sim C250 \\sim C258 \\sim C251 \\sim
C256 \\sim C254 \\sim C257 \\sim C255: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Au49 \\sim Au55 \\sim S47 \\sim C474 \\sim C471 \\sim C472 \\sim C473 \\sim
C479 \\sim C470 \\sim C477 \\sim C476 \\sim C478 \\sim C475: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
S14 \\sim C145 \\sim C146 \\sim C144 \\sim C149 \\sim C148 \\sim C147 \\sim
C140 \\sim C142 \\sim C141 \\sim C143: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
S16 \\sim C161 \\sim C165 \\sim C160 \\sim C162 \\sim C167 \\sim C169 \\sim
C164 \\sim C163 \\sim C168 \\sim C166: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Au72 \\sim Au69 \\sim S43 \\sim C430 \\sim C433 \\sim C438 \\sim C436 \\sim
C431 \\sim C439 \\sim C437 \\sim C432 \\sim C434 \\sim C435: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au59 \\sim Au67 \\sim S40 \\sim C404 \\sim C403 \\sim C401 \\sim C405 \\sim
C400 \\sim C409 \\sim C406 \\sim C408 \\sim C407 \\sim C402: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au61 \\sim Au38 \\sim S27: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Au70 \\sim S42 \\sim Au67 \\sim C420 \\sim C429 \\sim C428 \\sim C427 \\sim
C422 \\sim C421 \\sim C423 \\sim C424 \\sim C425 \\sim C426: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C463 \\sim C464 \\sim C466 \\sim C465 \\sim C467 \\sim C462 \\sim C468 \\sim
C469 \\sim C460 \\sim C461 \\sim S46 \\sim Au50 \\sim Au49: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C67 \\sim C68 \\sim C69 \\sim
C60 \\sim C61 \\sim S6 \\sim Au4 \\sim Au28: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C404 \\sim C405 \\sim C406 \\sim C407 \\sim C401 \\sim C403 \\sim C402 \\sim
C408 \\sim C400 \\sim C409 \\sim S40 \\sim Au67 \\sim Au59: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au6 \\sim S8 \\sim Au5 \\sim C80 \\sim C81 \\sim C89 \\sim C88 \\sim C87 \\sim
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C265 \\sim C266 \\sim C264 \\sim C267 \\sim C262 \\sim C263 \\sim C261 \\sim
C260 \\sim C269 \\sim C268 \\sim S26 \\sim Au38 \\sim Au37 \\sim Au73: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Au55 \\sim S47 \\sim Au49 \\sim C470 \\sim C471 \\sim C479 \\sim C478 \\sim
C477 \\sim C472 \\sim C476 \\sim C475 \\sim C474 \\sim C473: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
S1 \\sim C10 \\sim C11 \\sim C12 \\sim C18 \\sim C19 \\sim C17 \\sim C13 \\sim
C14 \\sim C15 \\sim C16: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
4. Others
 Fixed Sof: Au38(0.5) Au73(0.5) S49(0.5) S27(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C356(H356), C355(H355), C354(H354), C353(H353), C358(H358), C359(H359),
 C351(H351), C268(H268), C269(H269), C261(H261), C266(H266), C265(H265),
 C264(H264), C263(H263), C201(H201), C209(H209), C208(H208), C203(H203),
 C204(H204), C205(H205), C206(H206), C468(H468), C469(H469), C461(H461),
 C466(H466), C465(H465), C464(H464), C463(H463), C226(H226), C225(H225),
 C224(H224), C223(H223), C228(H228), C229(H229), C221(H221), C161(H161),
 C169(H169), C168(H168), C163(H163), C164(H164), C165(H165), C166(H166),
 C346(H346), C345(H345), C344(H344), C343(H343), C348(H348), C349(H349),
 C341(H341), C301(H301), C309(H309), C308(H308), C303(H303), C304(H304),
 C305(H305), C306(H306), C411(H411), C419(H419), C418(H418), C413(H413),
 C414(H414), C415(H415), C416(H416), C71(H71), C79(H79), C78(H78), C73(H73),
 C74(H74), C75(H75), C76(H76), C471(H471), C479(H479), C478(H478), C473(H473),
 C474(H474), C475(H475), C476(H476), C401(H401), C409(H409), C408(H408),
 C403(H403), C404(H404), C405(H405), C406(H406), C133(H133), C134(H134),
 C135(H135), C136(H136), C131(H131), C139(H139), C138(H138), C371(H371),
 C379(H379), C378(H378), C373(H373), C374(H374), C375(H375), C376(H376),
 C126(H126), C125(H125), C124(H124), C123(H123), C128(H128), C129(H129),
 C121(H121), C391(H391), C399(H399), C398(H398), C393(H393), C394(H394),
 C395(H395), C396(H396), C151(H151), C159(H159), C158(H158), C153(H153),
 C154(H154), C155(H155), C156(H156), C21(H21), C29(H29), C28(H28), C23(H23),
 C24(H24), C25(H25), C26(H26), C441(H441), C449(H449), C448(H448), C443(H443),
 C444(H444), C445(H445), C446(H446), C458(H458), C459(H459), C451(H451),
 C456(H456), C455(H455), C454(H454), C453(H453), C311(H311), C319(H319),
 C318(H318), C313(H313), C314(H314), C315(H315), C316(H316), C281(H281),
 C289(H289), C288(H288), C283(H283), C284(H284), C285(H285), C286(H286),
 C248(H248), C249(H249), C241(H241), C246(H246), C245(H245), C244(H244),
 C243(H243), C61(H61), C69(H69), C68(H68), C63(H63), C64(H64), C65(H65),
 C66(H66), C41(H41), C49(H49), C48(H48), C43(H43), C44(H44), C45(H45), C46(H46),
  C148(H148), C149(H149), C141(H141), C146(H146), C145(H145), C144(H144),
 C143(H143), C481(H481), C489(H489), C488(H488), C483(H483), C484(H484),
 C485(H485), C486(H486), C211(H211), C219(H219), C218(H218), C213(H213),
 C214(H214), C215(H215), C216(H216), C328(H328), C329(H329), C321(H321),
 C326(H326), C325(H325), C324(H324), C323(H323), C431(H431), C439(H439),
 C438(H438), C433(H433), C434(H434), C435(H435), C436(H436), C36(H36), C35(H35),
  C34(H34), C33(H33), C38(H38), C39(H39), C31(H31), C98(H98), C99(H99),
 C91(H91), C96(H96), C95(H95), C94(H94), C93(H93), C421(H421), C429(H429),
 C428(H428), C423(H423), C424(H424), C425(H425), C426(H426), C366(H366),
 C365(H365), C364(H364), C363(H363), C368(H368), C369(H369), C361(H361),
 C336(H336), C335(H335), C334(H334), C333(H333), C338(H338), C339(H339),
 C331(H331), C11(H11), C19(H19), C18(H18), C13(H13), C14(H14), C15(H15),
 C16(H16), C251(H251), C259(H259), C258(H258), C253(H253), C254(H254),
 C255(H255), C256(H256), C111(H111), C119(H119), C118(H118), C113(H113),
 C114(H114), C115(H115), C116(H116), C51(H51), C59(H59), C58(H58), C53(H53),
 C54(H54), C55(H55), C56(H56), C233(H233), C234(H234), C235(H235), C236(H236),
 C231(H231), C239(H239), C238(H238), C103(H103), C104(H104), C105(H105),
 C106(H106), C101(H101), C109(H109), C108(H108), C296(H296), C295(H295),
 C294(H294), C293(H293), C298(H298), C299(H299), C291(H291), C193(H193),
 C194(H194), C195(H195), C196(H196), C191(H191), C199(H199), C198(H198),
 C383(H383), C384(H384), C385(H385), C386(H386), C381(H381), C389(H389),
 C388(H388), C176(H176), C175(H175), C174(H174), C173(H173), C178(H178),
 C179(H179), C171(H171)
5.b Naphthalene refined as free rotating group:
 C356(C355,C354,C353,C352,C357,C358,C359,C350,C351), C268(C269,C260,C261,C262,
 C267,C266,C265,C264,C263), C201(C200,C209,C208,C207,C202,C203,C204,C205,C206),
 C468(C469,C460,C461,C462,C467,C466,C465,C464,C463), C226(C225,C224,C223,C222,
 C227,C228,C229,C220,C221), C161(C160,C169,C168,C167,C162,C163,C164,C165,C166),
 C346(C345,C344,C343,C342,C347,C348,C349,C340,C341), C301(C300,C309,C308,C307,
 C302,C303,C304,C305,C306), C411(C410,C419,C418,C417,C412,C413,C414,C415,C416),
 C71(C70,C79,C78,C77,C72,C73,C74,C75,C76), C471(C470,C479,C478,C477,C472,C473,
 C474,C475,C476), C401(C400,C409,C408,C407,C402,C403,C404,C405,C406), C133(C134,
 C135,C136,C137,C132,C131,C130,C139,C138), C371(C370,C379,C378,C377,C372,C373,
 C374,C375,C376), C126(C125,C124,C123,C122,C127,C128,C129,C120,C121), C391(C390,
 C399,C398,C397,C392,C393,C394,C395,C396), C151(C150,C159,C158,C157,C152,C153,
 C154,C155,C156), C21(C20,C29,C28,C27,C22,C23,C24,C25,C26), C441(C440,C449,C448,
 C447,C442,C443,C444,C445,C446), C458(C459,C450,C451,C452,C457,C456,C455,C454,
 C453), C311(C310,C319,C318,C317,C312,C313,C314,C315,C316), C281(C280,C289,C288,
 C287,C282,C283,C284,C285,C286), C248(C249,C240,C241,C242,C247,C246,C245,C244,
 C243), C61(C60,C69,C68,C67,C62,C63,C64,C65,C66), C41(C40,C49,C48,C47,C42,C43,
 C44,C45,C46), C148(C149,C140,C141,C142,C147,C146,C145,C144,C143), C481(C480,
 C489,C488,C487,C482,C483,C484,C485,C486), C211(C210,C219,C218,C217,C212,C213,
 C214,C215,C216), C328(C329,C320,C321,C322,C327,C326,C325,C324,C323), C431(C430,
 C439,C438,C437,C432,C433,C434,C435,C436), C81(C80,C89,C88,C87,C82,C83,C84,C85,
 C86), C181(C180,C189,C188,C187,C182,C183,C184,C185,C186), C36(C35,C34,C33,C32,
 C37,C38,C39,C30,C31), C98(C99,C90,C91,C92,C97,C96,C95,C94,C93), C421(C420,C429,
 C428,C427,C422,C423,C424,C425,C426), C366(C365,C364,C363,C362,C367,C368,C369,
 C360,C361), C336(C335,C334,C333,C332,C337,C338,C339,C330,C331), C11(C10,C19,
 C18,C17,C12,C13,C14,C15,C16), C251(C250,C259,C258,C257,C252,C253,C254,C255,
 C256), C111(C110,C119,C118,C117,C112,C113,C114,C115,C116), C51(C50,C59,C58,C57,
 C52,C53,C54,C55,C56), C233(C234,C235,C236,C237,C232,C231,C230,C239,C238),
 C103(C104,C105,C106,C107,C102,C101,C100,C109,C108), C296(C295,C294,C293,C292,
 C297,C298,C299,C290,C291), C193(C194,C195,C196,C197,C192,C191,C190,C199,C198),
 C383(C384,C385,C386,C387,C382,C381,C380,C389,C388), C176(C175,C174,C173,C172,
 C177,C178,C179,C170,C171)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              3779
_shelx_hkl_checksum              2956
_shelx_fab_checksum              99570
_olex2_submission_special_instructions 'No special instructions were received'