Transition-sized Au<sub>92</sub> nanoparticle bridging non-fcc-structured gold nanoclusters and fcc-structured gold nanocrystals.
Liao, Lingwen; Chen, Jishi; Wang, Chengming; Zhuang, Shengli; Yan, Nan; Yao, Chuanhao; Xia, Nan; Li, Lingling; Bao, Xiaoli; Wu, Zhikun; Chemical communications (Cambridge, England) 52 (2016) 12036–12039; doi:10.1039/c6cc06108g

data_7125016
_publ_section_title
;
 Transition-sized Au<sub>92</sub> nanoparticle bridging non-fcc-structured
 gold nanoclusters and fcc-structured gold nanocrystals.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12036
_journal_page_last               12039
_journal_paper_doi               10.1039/c6cc06108g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C430 H515 Au92 S44'
_chemical_formula_sum            'C440 H572 Au92 S44'
_chemical_formula_weight         25392.50
_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             2016-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-13 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.325(2)
_cell_length_b                   28.1243(14)
_cell_length_c                   88.076(4)
_cell_measurement_reflns_used    598
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     112233(9)
_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      173.02
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       -102
_diffrn_reflns_number            315258
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        63.686
_diffrn_reflns_theta_max         63.686
_diffrn_reflns_theta_min         2.217
_exptl_absorpt_coefficient_mu    45.716
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_description       block
_exptl_crystal_F_000             89472
_refine_diff_density_max         8.086
_refine_diff_density_min         -7.947
_refine_diff_density_rms         0.934
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4603
_refine_ls_number_reflns         89696
_refine_ls_number_restraints     5433
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_all          0.2566
_refine_ls_R_factor_gt           0.1859
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4516
_refine_ls_wR_factor_ref         0.4904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40844
_reflns_number_total             89696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06108g2.cif
_cod_data_source_block           4_0m
_cod_original_cell_volume        112231(10)
_cod_database_code               7125016
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C297-C294 = C298-C297 = C299-C297 = C300-C297 = C307-C304 = C308-C307 = C309-
 C307 = C310-C307 = C318-C317 = C320-C317 = C319-C317 = C327-C324 = C87-C84 =
 C88-C87 = C90-C87 = C89-C87 = C278-C277 = C280-C277 = C279-C277 = C277-C274 =
 C287-C284 = C289-C287 = C288-C287 = C290-C287 = C267-C264 = C269-C267 = C268-
 C267 = C270-C267 = C397-C394 = C398-C397 = C400-C397 = C399-C397 = C247-C244 =
 C248-C247 = C249-C247 = C387-C384 = C390-C387 = C388-C387 = C389-C387 = C407-
 C404 = C409-C407 = C410-C407 = C408-C407 = C227-C224 = C229-C227 = C230-C227 =
 C417-C414 = C420-C417 = C418-C417 = C419-C417 = C147-C144 = C150-C147 = C148-
 C147 = C149-C147 = C137-C134 = C139-C137 = C138-C137 = C140-C137 = C27-C24 =
 C28-C27 = C29-C27 = C30-C27 = C37-C34 = C40-C37 = C38-C37 = C39-C37 = C17-C14 =
  C19-C17 = C20-C17 = C18-C17 = C7-C4 = C7-C10 = C9-C7 = C8-C7 = C57-C54 = C60-
 C57 = C58-C57 = C59-C57 = C107-C104 = C108-C107 = C357-C354 = C360-C357 = C359-
 C357 = C358-C357 = C377-C374 = C379-C377 = C380-C377 = C378-C377 = C237-C234 =
 C239-C237 = C240-C237 = C238-C237 = C207-C204 = C208-C207 = C209-C207 = C210-
 C207 = C257-C254 = C259-C257 = C260-C257 = C258-C257 = C197-C194 = C199-C197 =
 C200-C197 = C198-C197 = C167-C164 = C169-C167 = C168-C167 = C170-C167 = C157-
 C154 = C158-C157 = C159-C157 = C160-C157 = C177-C174 = C178-C177 = C179-C177 =
 C180-C177 = C127-C124 = C128-C127 = C130-C127 = C129-C127 = C437-C434 = C439-
 C437 = C440-C437 = C438-C437 = C47-C44 = C328-C327 = C367-C364 = C370-C367 =
 C369-C367 = C368-C367 = C427-C424 = C428-C427 = C429-C427 = C430-C427 = C187-
 C184 = C188-C187 = C190-C187 = C189-C187 = C97-C94
 1.52 with sigma of 0.01
 C90-C89 = C88-C89 = C88-C90 = C318-C319 = C319-C320 = C318-C320
 2.4 with sigma of 0.02
 C230-C229
 2.4 with sigma of 0.02
 C148-C149 = C149-C150 = C148-C150
 2.4 with sigma of 0.01
 C249-C248
 2.4 with sigma of 0.01
 C308-C309 = C309-C310 = C308-C310
 2.4 with sigma of 0.02
 C328-C329
 2.4 with sigma of 0.02
 C178-C179 = C178-C180 = C179-C180
 2.4 with sigma of 0.02
 C188-C189 = C188-C190 = C189-C190
 2.4 with sigma of 0.02
 C118-C119 = C118-C120 = C119-C120
 2.4 with sigma of 0.02
 C428-C429 = C429-C430 = C428-C430
 2.4 with sigma of 0.02
 C8-C9 = C9-C10 = C8-C10 = C18-C19 = C19-C20 = C18-C20
 2.4 with sigma of 0.02
 C318-C319 = C319-C320 = C318-C320
 2.4 with sigma of 0.02
 C368-C369 = C369-C370 = C368-C370 = C378-C379 = C379-C380 = C378-C380
 2.4 with sigma of 0.02
 C418-C419 = C419-C420 = C418-C420
 2.4 with sigma of 0.01
 C47-C48 = C47-C49 = C47-C50
 1.52 with sigma of 0.01
 C48-C49 = C48-C50 = C49-C50
 2.4 with sigma of 0.02
 C337-C334 = C338-C337 = C337-C339 = C337-C340
 1.52 with sigma of 0.01
 C338-C339 = C338-C340 = C339-C340 = C339-C334
 2.4 with sigma of 0.02
 C298-C299 = C298-C300 = C299-C300 = C299-C294
 2.4 with sigma of 0.02
 C437-C434 = C438-C437 = C437-C439 = C437-C440
 1.52 with sigma of 0.01
 C438-C439 = C438-C440 = C439-C440 = C439-C434
 2.4 with sigma of 0.02
 C77-C74 = C77-C78 = C77-C79 = C77-C80
 1.52 with sigma of 0.01
 C78-C79 = C78-C80 = C79-C80
 2.4 with sigma of 0.02
 C17-C14 = C17-C18 = C17-C19 = C17-C20
 1.52 with sigma of 0.01
 C18-C19 = C18-C20 = C19-C20
 2.4 with sigma of 0.02
 C228-C227 = C229-C227 = C230-C227
 1.52 with sigma of 0.01
 C228-C229 = C229-C230 = C228-C230
 2.4 with sigma of 0.01
 C248-C249 = C249-C250 = C248-C250
 2.4 with sigma of 0.01
 C250-C247 = C248-C247 = C249-C247
 1.52 with sigma of 0.01
 C327-C329 = C327-C328 = C327-C330 = C324-C327
 1.52 with sigma of 0.02
 C328-C329 = C328-C330 = C329-C330
 2.4 with sigma of 0.01
 C27-C29 = C27-C28 = C27-C30 = C24-C27
 1.52 with sigma of 0.02
 C28-C29 = C28-C30 = C29-C30
 2.4 with sigma of 0.01
 C108-C107 = C109-C107 = C110-C107
 1.52 with sigma of 0.01
 C108-C109 = C109-C110 = C108-C110 = C98-C99
 2.4 with sigma of 0.01
 C64-C67 = C77-C74 = C67-C68 = C67-C69 = C67-C70
 1.52 with sigma of 0.01
 C68-C69 = C68-C70 = C69-C70
 2.4 with sigma of 0.02
 C48-C47 = C97-C98 = C97-C98
 1.52 with sigma of 0.01
 C97-C94 = C97-C98 = C97-C99 = C97-C100
 1.52 with sigma of 0.01
 C98-C99 = C98-C100 = C99-C100
 2.4 with sigma of 0.02
 C64-C70
 2.4 with sigma of 0.01
 C74-C78 = C74-C80 = C74-C79
 2.4 with sigma of 0.02
 C46-C41 = C46-C45 = C45-C44 = C44-C43 = C43-C42 = C42-C41
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C47 \\sim C50 \\sim C48
\\sim C49 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C66 \\sim C65 \\sim C64 \\sim C63
\\sim C62 \\sim C67 \\sim C70 \\sim C69 \\sim C68 \\sim C71 \\sim C76 \\sim C75
\\sim C74 \\sim C73 \\sim C72 \\sim C77 \\sim C81 \\sim C82 \\sim C83 \\sim C84
\\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92
\\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C100 \\sim C101 \\sim
C106 \\sim C105 \\sim C104 \\sim C103 \\sim C102 \\sim C107 \\sim C108 \\sim
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim
C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim
C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim
C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim
C137 \\sim C138 \\sim C139 \\sim C140 \\sim C141 \\sim C146 \\sim C145 \\sim
C144 \\sim C143 \\sim C142 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim
C151 \\sim C152 \\sim C153 \\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim
C158 \\sim C159 \\sim C160 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim
C165 \\sim C166 \\sim C167 \\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim
C176 \\sim C175 \\sim C174 \\sim C173 \\sim C172 \\sim C177 \\sim C178 \\sim
C179 \\sim C180 \\sim C181 \\sim C186 \\sim C185 \\sim C184 \\sim C183 \\sim
C182 \\sim C187 \\sim C188 \\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim
C193 \\sim C194 \\sim C195 \\sim C196 \\sim C197 \\sim C198 \\sim C199 \\sim
C200 \\sim C201 \\sim C206 \\sim C205 \\sim C204 \\sim C203 \\sim C202 \\sim
C207 \\sim C208 \\sim C209 \\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim
C214 \\sim C215 \\sim C216 \\sim C217 \\sim C218 \\sim C219 \\sim C220 \\sim
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226 \\sim C227 \\sim
C228 \\sim C229 \\sim C230: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C80 \\sim C79 \\sim C78 \\sim C98 \\sim C99 \\sim C231 \\sim C232 \\sim C233
\\sim C234 \\sim C235 \\sim C236 \\sim C237 \\sim C238 \\sim C239 \\sim C240
\\sim C241 \\sim C242 \\sim C243 \\sim C244 \\sim C245 \\sim C246 \\sim C247
\\sim C248 \\sim C249 \\sim C250 \\sim C251 \\sim C252 \\sim C253 \\sim C254
\\sim C255 \\sim C256 \\sim C257 \\sim C258 \\sim C259 \\sim C260 \\sim C261
\\sim C262 \\sim C263 \\sim C264 \\sim C265 \\sim C266 \\sim C267 \\sim C268
\\sim C269 \\sim C270 \\sim C271 \\sim C276 \\sim C275 \\sim C274 \\sim C273
\\sim C272 \\sim C277 \\sim C278 \\sim C279 \\sim C280 \\sim C281 \\sim C286
\\sim C285 \\sim C284 \\sim C283 \\sim C282 \\sim C287 \\sim C288 \\sim C289
\\sim C290 \\sim C291 \\sim C292 \\sim C293 \\sim C294 \\sim C295 \\sim C296
\\sim C297 \\sim C298 \\sim C299 \\sim C300 \\sim C301 \\sim C302 \\sim C303
\\sim C304 \\sim C305 \\sim C306 \\sim C307 \\sim C308 \\sim C309 \\sim C310
\\sim C311 \\sim C316 \\sim C315 \\sim C314 \\sim C313 \\sim C312 \\sim C317
\\sim C318 \\sim C319 \\sim C320 \\sim C321 \\sim C322 \\sim C323 \\sim C324
\\sim C325 \\sim C326 \\sim C327 \\sim C330 \\sim C328 \\sim C329 \\sim C331
\\sim C332 \\sim C333 \\sim C334 \\sim C335 \\sim C336 \\sim C337 \\sim C340
\\sim C339 \\sim C338 \\sim C351 \\sim C352 \\sim C353 \\sim C354 \\sim C355
\\sim C356 \\sim C357 \\sim C358 \\sim C359 \\sim C360 \\sim C361 \\sim C366
\\sim C365 \\sim C364 \\sim C363 \\sim C362 \\sim C367 \\sim C368 \\sim C369
\\sim C370 \\sim C371 \\sim C372 \\sim C373 \\sim C374 \\sim C375 \\sim C376
\\sim C377 \\sim C378 \\sim C379 \\sim C380 \\sim C381 \\sim C386 \\sim C385
\\sim C384 \\sim C383 \\sim C382 \\sim C387 \\sim C388 \\sim C389 \\sim C390
\\sim C391 \\sim C392 \\sim C393 \\sim C394 \\sim C395 \\sim C396 \\sim C397
\\sim C398 \\sim C399 \\sim C400 \\sim C401 \\sim C406 \\sim C405 \\sim C404
\\sim C403 \\sim C402 \\sim C407 \\sim C408 \\sim C409 \\sim C410 \\sim C411
\\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim C416 \\sim C417 \\sim C418
\\sim C419 \\sim C420 \\sim C421 \\sim C426 \\sim C425 \\sim C424 \\sim C423
\\sim C422 \\sim C427 \\sim C428 \\sim C429 \\sim C430 \\sim C431 \\sim C432
\\sim C433 \\sim C434 \\sim C435 \\sim C436 \\sim C437 \\sim C438 \\sim C439
\\sim C440: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C77 \\sim C80 \\sim C79 \\sim C78: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
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(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\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(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C77) \\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, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C102) \\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(C141) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C142) \\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(C176) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C173) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C181) \\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C182) \\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(C201) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C202) \\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(C50)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C100) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
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(C276) \\sim Ueq, Uanis(C275) \\sim Ueq,
Uanis(C274) \\sim Ueq, Uanis(C273) \\sim Ueq, Uanis(C272) \\sim Ueq,
Uanis(C277) \\sim Ueq, Uanis(C278) \\sim Ueq, Uanis(C279) \\sim Ueq,
Uanis(C280) \\sim Ueq, Uanis(C281) \\sim Ueq, Uanis(C286) \\sim Ueq,
Uanis(C285) \\sim Ueq, Uanis(C284) \\sim Ueq, Uanis(C283) \\sim Ueq,
Uanis(C282) \\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(C316) \\sim Ueq,
Uanis(C315) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C312) \\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(C331) \\sim Ueq,
Uanis(C332) \\sim Ueq, Uanis(C333) \\sim Ueq, Uanis(C334) \\sim Ueq,
Uanis(C335) \\sim Ueq, Uanis(C336) \\sim Ueq, Uanis(C337) \\sim Ueq,
Uanis(C338) \\sim Ueq, Uanis(C351) \\sim Ueq, Uanis(C352) \\sim Ueq,
Uanis(C353) \\sim Ueq, Uanis(C354) \\sim Ueq, Uanis(C355) \\sim Ueq,
Uanis(C356) \\sim Ueq, Uanis(C357) \\sim Ueq, Uanis(C358) \\sim Ueq,
Uanis(C359) \\sim Ueq, Uanis(C360) \\sim Ueq, Uanis(C361) \\sim Ueq,
Uanis(C366) \\sim Ueq, Uanis(C365) \\sim Ueq, Uanis(C364) \\sim Ueq,
Uanis(C363) \\sim Ueq, Uanis(C362) \\sim Ueq, Uanis(C367) \\sim Ueq,
Uanis(C368) \\sim Ueq, Uanis(C369) \\sim Ueq, Uanis(C370) \\sim Ueq,
Uanis(C371) \\sim Ueq, Uanis(C372) \\sim Ueq, Uanis(C373) \\sim Ueq,
Uanis(C374) \\sim Ueq, Uanis(C375) \\sim Ueq, Uanis(C376) \\sim Ueq,
Uanis(C377) \\sim Ueq, Uanis(C378) \\sim Ueq, Uanis(C379) \\sim Ueq,
Uanis(C380) \\sim Ueq, Uanis(C381) \\sim Ueq, Uanis(C386) \\sim Ueq,
Uanis(C385) \\sim Ueq, Uanis(C384) \\sim Ueq, Uanis(C383) \\sim Ueq,
Uanis(C382) \\sim Ueq, Uanis(C387) \\sim Ueq, Uanis(C388) \\sim Ueq,
Uanis(C389) \\sim Ueq, Uanis(C390) \\sim Ueq, Uanis(C391) \\sim Ueq,
Uanis(C392) \\sim Ueq, Uanis(C393) \\sim Ueq, Uanis(C394) \\sim Ueq,
Uanis(C395) \\sim Ueq, Uanis(C396) \\sim Ueq, Uanis(C397) \\sim Ueq,
Uanis(C398) \\sim Ueq, Uanis(C399) \\sim Ueq, Uanis(C400) \\sim Ueq,
Uanis(C401) \\sim Ueq, Uanis(C406) \\sim Ueq, Uanis(C405) \\sim Ueq,
Uanis(C404) \\sim Ueq, Uanis(C403) \\sim Ueq, Uanis(C402) \\sim Ueq,
Uanis(C407) \\sim Ueq, Uanis(C408) \\sim Ueq, Uanis(C409) \\sim Ueq,
Uanis(C410) \\sim Ueq, Uanis(C411) \\sim Ueq, Uanis(C412) \\sim Ueq,
Uanis(C413) \\sim Ueq, Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C416) \\sim Ueq, Uanis(C417) \\sim Ueq, Uanis(C418) \\sim Ueq,
Uanis(C419) \\sim Ueq, Uanis(C420) \\sim Ueq, Uanis(C421) \\sim Ueq,
Uanis(C426) \\sim Ueq, Uanis(C425) \\sim Ueq, Uanis(C424) \\sim Ueq,
Uanis(C423) \\sim Ueq, Uanis(C422) \\sim Ueq, Uanis(C427) \\sim Ueq,
Uanis(C428) \\sim Ueq, Uanis(C429) \\sim Ueq, Uanis(C430) \\sim Ueq,
Uanis(C431) \\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(C433) \\sim Ueq,
Uanis(C434) \\sim Ueq, Uanis(C435) \\sim Ueq, Uanis(C436) \\sim Ueq,
Uanis(C437) \\sim Ueq, Uanis(C438) \\sim Ueq, Uanis(C439) \\sim Ueq,
Uanis(C440) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C339)
\\sim Ueq, Uanis(C340) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C80(H80A,H80B,H80C), C79(H79A,H79B,
 H79C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C100(H10D,H10E,H10F), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C108(H10G,H10H,
 H10I), C109(H10J,H10K,H10L), C110(H11A,H11B,H11C), C118(H11D,H11E,H11F),
 C119(H11G,H11H,H11I), C128(H12A,H12B,H12C), C129(H12D,H12E,H12F), C130(H13A,
 H13B,H13C), C138(H13D,H13E,H13F), C139(H13G,H13H,H13I), C140(H14A,H14B,H14C),
 C148(H14D,H14E,H14F), C149(H14G,H14H,H14I), C150(H15A,H15B,H15C), C158(H15D,
 H15E,H15F), C159(H15G,H15H,H15I), C160(H16A,H16B,H16C), C168(H16D,H16E,H16F),
 C169(H16G,H16H,H16I), C170(H17A,H17B,H17C), C178(H17D,H17E,H17F), C179(H17G,
 H17H,H17I), C180(H18D,H18E,H18F), C189(H18G,H18H,H18I), C198(H19D,H19E,H19F),
 C199(H19G,H19H,H19I), C200(H20D,H20E,H20F), C208(H20G,H20H,H20I), C209(H20J,
 H20K,H20L), C210(H21A,H21B,H21C), C218(H21D,H21E,H21F), C219(H21G,H21H,H21I),
 C220(H22A,H22B,H22C), C228(H22D,H22E,H22F), C229(H22G,H22H,H22I), C230(H23A,
 H23B,H23C), C238(H23D,H23E,H23F), C239(H23G,H23H,H23I), C240(H24A,H24B,H24C),
 C248(H24D,H24E,H24F), C249(H24G,H24H,H24I), C250(H25A,H25B,H25C), C258(H25D,
 H25E,H25F), C259(H25G,H25H,H25I), C260(H26A,H26B,H26C), C268(H26D,H26E,H26F),
 C269(H26G,H26H,H26I), C270(H27A,H27B,H27C), C278(H27D,H27E,H27F), C279(H27G,
 H27H,H27I), C280(H28A,H28B,H28C), C288(H28D,H28E,H28F), C289(H28G,H28H,H28I),
 C290(H29A,H29B,H29C), C298(H29D,H29E,H29F), C308(H30A,H30B,H30C), C309(H30D,
 H30E,H30F), C310(H31A,H31B,H31C), C318(H31D,H31E,H31F), C319(H31G,H31H,H31I),
 C320(H32A,H32B,H32C), C330(H33A,H33B,H33C), C328(H32D,H32E,H32F), C329(H32G,
 H32H,H32I), C340(H34A,H34B,H34C), C339(H33D,H33E,H33F), C338(H33G,H33H,H33I),
 C358(H35A,H35B,H35C), C359(H35D,H35E,H35F), C360(H36A,H36B,H36C), C368(H36D,
 H36E,H36F), C369(H36G,H36H,H36I), C370(H37A,H37B,H37C), C378(H37D,H37E,H37F),
 C379(H37G,H37H,H37I), C380(H38D,H38E,H38F), C388(H38G,H38H,H38I), C389(H38J,
 H38K,H38L), C390(H39D,H39E,H39F), C398(H39G,H39H,H39I), C399(H39J,H39K,H39L),
 C408(H40D,H40E,H40F), C409(H40G,H40H,H40I), C410(H41A,H41B,H41C), C418(H41D,
 H41E,H41F), C419(H41G,H41H,H41I), C420(H42A,H42B,H42C), C428(H42D,H42E,H42F),
 C429(H42G,H42H,H42I), C430(H43A,H43B,H43C), C438(H43D,H43E,H43F)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36),
  C45(H45), C43(H43), C52(H52), C53(H53), C55(H55), C56(H56), C66(H66),
 C65(H65), C63(H63), C62(H62), C76(H76), C75(H75), C73(H73), C72(H72), C82(H82),
  C83(H83), C85(H85), C86(H86), C92(H92), C93(H93), C95(H95), C96(H96),
 C106(H106), C105(H105), C103(H103), C102(H102), C112(H112), C115(H115),
 C116(H116), C122(H122), C123(H123), C125(H125), C126(H126), C132(H132),
 C133(H133), C135(H135), C136(H136), C146(H146), C145(H145), C143(H143),
 C142(H142), C152(H152), C153(H153), C155(H155), C156(H156), C162(H162),
 C163(H163), C165(H165), C166(H166), C176(H176), C175(H175), C173(H173),
 C172(H172), C186(H186), C185(H185), C183(H183), C182(H182), C192(H192),
 C193(H193), C195(H195), C196(H196), C206(H206), C205(H205), C203(H203),
 C202(H202), C212(H212), C213(H213), C215(H215), C216(H216), C222(H222),
 C223(H223), C225(H225), C226(H226), C232(H232), C233(H233), C235(H235),
 C236(H236), C242(H242), C243(H243), C245(H245), C246(H246), C252(H252),
 C253(H253), C255(H255), C256(H256), C262(H262), C263(H263), C265(H265),
 C266(H266), C276(H276), C275(H275), C273(H273), C272(H272), C286(H286),
 C285(H285), C283(H283), C282(H282), C292(H292), C293(H293), C295(H295),
 C296(H296), C302(H302), C303(H303), C305(H305), C306(H306), C316(H316),
 C315(H315), C313(H313), C312(H312), C322(H322), C323(H323), C325(H325),
 C326(H326), C332(H332), C333(H333), C336(H336), C352(H352), C353(H353),
 C355(H355), C356(H356), C366(H366), C365(H365), C363(H363), C362(H362),
 C372(H372), C373(H373), C375(H375), C376(H376), C386(H386), C383(H383),
 C382(H382), C392(H392), C393(H393), C395(H395), C396(H396), C406(H406),
 C405(H405), C403(H403), C402(H402), C412(H412), C413(H413), C415(H415),
 C416(H416), C426(H426), C425(H425), C423(H423), C422(H422), C432(H432),
 C433(H433), C435(H435), C436(H436)
4.c Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C21(C22,C23,C24,C25,C26), C31(C32,C33,C34,C35,C36),
 C51(C52,C53,C54,C55,C56), C61(C66,C65,C64,C63,C62), C71(C76,C75,C74,C73,C72),
 C81(C82,C83,C84,C85,C86), C91(C92,C93,C94,C95,C96), C101(C106,C105,C104,C103,
 C102), C111(C112,C113,C114,C115,C116), C121(C122,C123,C124,C125,C126),
 C131(C132,C133,C134,C135,C136), C141(C146,C145,C144,C143,C142), C151(C152,C153,
 C154,C155,C156), C161(C162,C163,C164,C165,C166), C171(C176,C175,C174,C173,
 C172), C181(C186,C185,C184,C183,C182), C191(C192,C193,C194,C195,C196),
 C201(C206,C205,C204,C203,C202), C211(C212,C213,C214,C215,C216), C221(C222,C223,
 C224,C225,C226), C231(C232,C233,C234,C235,C236), C241(C242,C243,C244,C245,
 C246), C251(C252,C253,C254,C255,C256), C261(C262,C263,C264,C265,C266),
 C271(C276,C275,C274,C273,C272), C281(C286,C285,C284,C283,C282), C291(C292,C293,
 C294,C295,C296), C301(C302,C303,C304,C305,C306), C311(C316,C315,C314,C313,
 C312), C321(C322,C323,C324,C325,C326), C331(C332,C333,C334,C335,C336),
 C351(C352,C353,C354,C355,C356), C361(C366,C365,C364,C363,C362), C371(C372,C373,
 C374,C375,C376), C381(C386,C385,C384,C383,C382), C391(C392,C393,C394,C395,
 C396), C401(C406,C405,C404,C403,C402), C411(C412,C413,C414,C415,C416),
 C421(C426,C425,C424,C423,C422), C431(C432,C433,C434,C435,C436)
;
_shelx_res_checksum              93496
_shelx_hkl_checksum              85716
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'