New atomically precise M1Ag21 (M = Au/Ag) nanoclusters as excellent oxygen reduction reaction catalysts
Zou, Xuejuan; He, Shuping; Kang, Xi; Chen, Shuang; Yu, Haizhu; Jin, Shan; Astruc, Didier; Zhu, Manzhou; Chemical Science 12 (2021) 3660–3667; doi:10.1039/D0SC05923D

data_1559982
_publ_section_title
;
 New atomically precise M1Ag21 (M = Au/Ag) nanoclusters as excellent
 oxygen reduction reaction catalysts
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3660
_journal_page_last               3667
_journal_paper_doi               10.1039/D0SC05923D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety
'C222 H263 Ag21 Au0.99 Fe3 P6 S12, 2(C24 H20 B), C H2 Cl2, 2(C7 H8)'
_chemical_formula_sum            'C285 H325 Ag21 Au B2 Cl2 Fe3 O2 P6 S12'
_chemical_formula_weight         7074.29
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                80.347(10)
_cell_angle_beta                 70.094(9)
_cell_angle_gamma                67.283(8)
_cell_formula_units_Z            2
_cell_length_a                   21.3948(19)
_cell_length_b                   27.211(3)
_cell_length_c                   29.938(4)
_cell_measurement_reflns_used    25664
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      60.05
_cell_measurement_theta_min      1.41
_cell_volume                     15103(3)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  Stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80621
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         3.525
_exptl_absorpt_coefficient_mu    14.231
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       stick
_exptl_crystal_F_000             7041
_refine_diff_density_max         6.887
_refine_diff_density_min         -4.304
_refine_diff_density_rms         0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2793
_refine_ls_number_reflns         42924
_refine_ls_number_restraints     5645
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_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          0.3142
_refine_ls_wR_factor_ref         0.3333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32179
_reflns_number_total             42924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05923d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1559982--1559983.cif.'
_cod_database_code               1559982
_shelx_shelxl_version_number     2016/4
_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
 C236-C270
 1.48 with sigma of 0.01
 C236-C159 = C211-C159 = C243-C211 = C242-C222 = C267-C242 = C266-C243 = C242-
 C228 = C243-C228 = C222-C159 = C270-C236 = C270-C266 = C270-C267
 1.48 with sigma of 0.01
 C285-C259 = C259-C258 = C285-C261 = C261-C244
 1.48 with sigma of 0.01
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 C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\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 C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\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 C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\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 C172 \\sim C173 \\sim C174
\\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181
\\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\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 C202
\\sim C203 \\sim C204 \\sim C205 \\sim C206 \\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
\\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 C272
\\sim C273 \\sim C274 \\sim C275 \\sim C276 \\sim C277 \\sim C278 \\sim C279
\\sim C280 \\sim C281 \\sim C282 \\sim C283 \\sim C284 \\sim C285: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C186 \\sim C193 \\sim S0Y \\sim C159 \\sim C236 \\sim C267 \\sim C242 \\sim
C222 \\sim C270 \\sim C266 \\sim C243 \\sim C228 \\sim C211: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
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, 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(C141) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C145) \\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(C201) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C205) \\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: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) = Uanis(C147) = Uanis(C139) = Uanis(C205) = Uanis(C54)
Uanis(C159) = Uanis(C211) = Uanis(C270) = Uanis(C266) = Uanis(C267) =
Uanis(C236)
Uanis(C142) = Uanis(C158) = Uanis(C185) = Uanis(C163) = Uanis(C186)
Uanis(C166) = Uanis(C261) = Uanis(C244) = Uanis(C259) = Uanis(C258) =
Uanis(C193) = Uanis(C240)
4. Rigid body (RIGU) restrains
 C266, C242, C228, C267, C270
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48,
 C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64,
  C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, C79,
 C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93, C94, C95,
  C96, C97, C98, C99, C100, C101, C102, C103, C104, C105, C106, C107, C108,
 C109, C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120, C121,
 C122, C123, C124, C125, C126, C127, C128, C129, C130, C131, C132, C133, C134,
 C135, C136, C137, C138, C139, C140, C141, C142, C143, C144, C145, C146, C147,
 C148, C149, C150, C151, C152, C153, C154, C155, C156, C157, C158, C159, C160,
 C161, C162, C163, C164, C165, C166, C167, C168, C169, C170, C171, C172, C173,
 C174, C175, C176, C177, C178, C179, C180, C181, C182, C183, C184, C185, C186,
 C187, C188, C189, C190, C191, C192, C193, C194, C195, C196, C197, C198, C199,
 C200, C201, C202, C203, C204, C205, C206, C207, C208, C209, C210, C211, C212,
 C213, C214, C215, C216, C217, C218, C219, C220, C221, C222, C223, C224, C225,
 C226, C227, C228, C229, C230, C231, C232, C233, C234, C235, C236, C237, C238,
 C239, C240, C241, C242, C243, C244, C245, C246, C247, C248, C249, C250, C251,
 C252, C253, C254, C255, C256, C257, C258, C259, C260, C261, C262, C263, C264,
 C265, C266, C267, C268, C269, C270, C271, C272, C273, C274, C275, C276, C277,
 C278, C279, C280, C281, C282, C283, C284, C285
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Riding coordinates:
 C283(H28E,H28F,H28G)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C29(H29), C48(H48), C50(H50), C53(H53), C62(H62), C77(H77),
 C100(H100), C116(H116), C126(H126), C144(H144), C149(H149), C158(H158),
 C177(H177), C192(H192), C199(H199), C200(H200), C203(H203), C204(H204),
 C205(H205), C212(H212), C215(H215), C225(H225), C227(H227), C234(H234),
 C241(H241), C242(H242), C243(H243), C246(H246), C247(H247), C255(H255),
 C256(H256), C259(H259), C261(H261), C263(H263), C270(H270)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C12(H12A,H12B), C20(H20A,H20B), C22(H22A,H22B),
 C26(H26A,H26B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B), C43(H43A,H43B),
  C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C65(H65A,H65B), C78(H78A,
 H78B), C79(H79A,H79B), C82(H82A,H82B), C86(H86A,H86B), C89(H89A,H89B),
 C92(H92A,H92B), C94(H94A,H94B), C97(H97A,H97B), C99(H99A,H99B), C102(H10A,
 H10B), C103(H10C,H10D), C105(H10E,H10F), C106(H10G,H10H), C107(H10I,H10J),
 C119(H11A,H11B), C121(H12C,H12D), C130(H13A,H13B), C132(H13C,H13D), C139(H13E,
 H13F), C145(H14A,H14B), C146(H14C,H14D), C147(H14E,H14F), C148(H14G,H14H),
 C153(H15A,H15B), C155(H15C,H15D), C168(H16A,H16B), C181(H18A,H18B), C182(H18C,
 H18D), C188(H18E,H18F), C191(H19A,H19B), C193(H19C,H19D), C194(H19E,H19F),
 C197(H19G,H19H), C198(H19I,H19J), C210(H21A,H21B), C211(H21C,H21D), C213(H21E,
 H21F), C214(H21G,H21H), C221(H22C,H22D), C222(H22E,H22F), C224(H22G,H22H),
 C226(H22I,H22J), C228(H22K,H22L), C230(H23A,H23B), C236(H23C,H23D), C237(H23E,
 H23F), C238(H23G,H23H), C240(H24A,H24B), C245(H24C,H24D), C248(H24E,H24F),
 C258(H25A,H25B), C262(H26C,H26D), C264(H26E,H26F), C266(H26G,H26H), C267(H26I,
 H26J), C268(H26M,H26N), C269(H26K,H26L), C285(H28C,H28D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C10(H10), C13(H13), C18(H18), C21(H21),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C44(H44), C52(H52), C55(H55), C58(H58),
 C60(H60), C63(H63), C64(H64), C66(H66), C68(H68), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74), C80(H80), C81(H81), C83(H83), C85(H85), C87(H87),
 C88(H88), C90(H90), C93(H93), C95(H95), C96(H96), C98(H98), C104(H104),
 C108(H108), C109(H109), C110(H110), C111(H111), C112(H112), C114(H114),
 C115(H115), C117(H117), C118(H118), C122(H122), C123(H123), C124(H124),
 C125(H125), C127(H127), C128(H128), C129(H129), C131(H131), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C141(H141), C143(H143),
 C150(H150), C151(H151), C152(H152), C154(H154), C156(H156), C157(H157),
 C161(H161), C162(H162), C163(H163), C164(H164), C165(H165), C167(H167),
 C169(H169), C170(H170), C173(H173), C174(H174), C175(H175), C176(H176),
 C178(H178), C179(H179), C180(H180), C183(H183), C185(H185), C186(H186),
 C187(H187), C189(H189), C190(H190), C195(H195), C196(H196), C201(H201),
 C202(H202), C206(H206), C207(H207), C208(H208), C209(H209), C216(H216),
 C218(H218), C219(H219), C220(H220), C223(H223), C229(H229), C231(H231),
 C232(H232), C233(H233), C235(H235), C239(H239), C244(H244), C249(H249),
 C250(H250), C252(H252), C253(H253), C254(H254), C257(H257), C260(H260),
 C265(H265), C271(H271), C272(H272), C274(H274), C275(H275), C276(H276),
 C278(H278), C279(H279), C280(H280), C281(H281), C282(H282)
5.e Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C68(C69,C70,C71,C72,C73), C108(C109,C110,C111,C112,
 C113), C133(C134,C135,C136,C137,C138), C249(C250,C251,C252,C253,C254),
 C271(C272,C273,C274,C275,C276), C277(C278,C279,C280,C281,C282)
5.f Idealised Me refined as rotating group:
 C284(H28H,H28I,H28J)
;
_shelx_res_checksum              25089
_shelx_fab_checksum              24512
_olex2_submission_special_instructions 'No special instructions were received'