Hierarchical Multi-Shell 66-Nuclei Silver Nanoclusters Trapping Subvalent Ag6 Kernels
wang , zhi; Yang, Feng-Lei; Yang, Yang; Liu, Qingyun; Sun, Di; Chemical Communications  (2019) –; doi:10.1039/C9CC05044B

data_7123932
_publ_section_title
;
 Hierarchical Multi-Shell 66-Nuclei Silver Nanoclusters Trapping Subvalent
 Ag6 Kernels
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05044B
_journal_year                    2019
_chemical_formula_moiety         'C234.5 H339.5 Ag66 Mo9 O71 S28'
_chemical_formula_sum            'C234.5 H339.5 Ag66 Mo9 O71 S28'
_chemical_formula_weight         13175.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.760(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8507(15)
_cell_length_b                   46.314(4)
_cell_length_c                   44.484(4)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.113
_cell_measurement_theta_min      2.221
_cell_volume                     36244(5)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            216447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.8315.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       block
_exptl_crystal_F_000             24970
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The lattice contains large solvents and anions accessible voids, 
but they are highly disordered and therefore 
could not be modelled. Instead,they are treated by 
the program SQUEEZE. These electrons removed by SQUEEZE have 
been assigned as 8 CH3OH, 16 DMF, 9 H2O and 0.5 additional 
counter ion (28 electrons/0.5 PhCOO) per Formula unit.
Spek, A. L. (2015). Acta Cryst. C71, 9-18
TITL p in P2(1)/c
CELL   17.8507   46.3140   44.4840     90.00     99.76     90.00
SPGR P21/c
Q101 0.508 0.836 0.188 !       4.53 eA-3
Q102 0.020 0.433 0.399 !       4.41 eA-3
Q103 0.544 0.508 0.164 !       4.31 eA-3
Q104 0.326 0.615 0.917 !       4.31 eA-3
Q105 0.899 0.372 0.176 !       4.07 eA-3
Q106 0.486 0.605 0.824 !       3.74 eA-3
Q107 0.788 0.301 0.402 !       3.58 eA-3
C108 0.545 0.036 0.086 !       3.46 eA-3
Q109 0.704 0.121 0.786 !       3.21 eA-3
Q110 0.183 0.843 0.234 !       3.19 eA-3
Q111 0.015 0.797 0.101 !       3.13 eA-3
Q112 0.667 0.355 0.283 !       3.04 eA-3
Q113 0.787 0.244 0.371 !       3.03 eA-3
Q114 1.006 0.359 0.418 !       2.93 eA-3
Q115 0.834 0.406 0.251 !       2.66 eA-3
Q116 0.216 0.655 0.766 !       2.55 eA-3
Q117 0.521 0.378 0.214 !       2.49 eA-3
Q118 0.351 0.852 0.249 !       2.48 eA-3
Q119 0.673 0.520 0.364 !       2.42 eA-3
Q120 0.674 0.399 0.219 !       2.40 eA-3
Q121 0.545 0.865 0.120 !       2.39 eA-3
Q122 0.637 0.360 0.222 !       2.35 eA-3
Q123 0.219 0.884 0.288 !       2.35 eA-3
Q124 0.677 0.411 0.266 !       2.34 eA-3
Q125 0.523 0.898 0.406 !       2.33 eA-3
Q126 0.557 0.344 0.305 !       2.32 eA-3
Q127 0.323 0.624 0.786 !       2.32 eA-3
Q128 0.193 0.883 0.209 !       2.31 eA-3
Q129 0.842 0.995 0.899 !       2.30 eA-3
Q130 0.039 0.481 0.360 !       2.26 eA-3
C131 0.542 0.055 0.078 !       2.26 eA-3
Q132 0.736 0.503 0.149 !       2.24 eA-3
Q133 0.511 0.325 0.230 !       2.24 eA-3
Q134 0.169 0.858 0.216 !       2.23 eA-3
Q135 0.333 0.587 0.757 !       2.22 eA-3
Q136 0.932 0.341 0.317 !       2.21 eA-3
Q137 0.109 0.153 0.941 !       2.19 eA-3
Q138 0.393 0.891 0.087 !       2.19 eA-3
Q139 0.826 0.399 0.227 !       2.18 eA-3
Q140 0.834 0.103 0.777 !       2.18 eA-3
Q141 0.855 0.657 0.406 !       2.15 eA-3
Q142 0.105 0.959 0.407 !       2.12 eA-3
C143 0.734 0.161 0.425 !       2.10 eA-3
Q144 0.013 0.508 0.844 !       2.10 eA-3
Q145 0.332 0.976 0.407 !       2.10 eA-3
C146 0.194 0.340 0.501 !       2.09 eA-3
Q147 0.044 0.077 0.231 !       2.08 eA-3
C148 0.284 0.819 0.577 !       2.07 eA-3
Q149 0.155 0.711 0.219 !       2.07 eA-3
Q150 0.690 0.441 0.055 !       2.06 eA-3
Q151 0.203 0.986 0.090 !       2.06 eA-3
C152 0.381 0.453 0.227 !       2.06 eA-3
C153 0.541 0.071 0.090 !       2.06 eA-3
Q154 0.275 0.425 0.642 !       2.03 eA-3
C155 0.779 0.168 0.444 !       2.02 eA-3
Q156 0.586 0.564 0.492 !       2.01 eA-3
C157 0.851 0.669 0.449 !       2.00 eA-3
C158 0.139 0.351 0.556 !       1.99 eA-3
Q159 0.946 0.433 0.243 !       1.98 eA-3
C160 0.406 0.415 0.511 !       1.97 eA-3
Q161 0.280 0.903 0.213 !       1.97 eA-3
C162 0.139 0.157 0.071 !       1.96 eA-3
Q163 0.641 0.497 0.402 !       1.93 eA-3
C164 0.251 0.282 0.480 !       1.92 eA-3
Q165 0.532 0.828 0.347 !       1.91 eA-3
Q166 0.483 0.894 0.347 !       1.90 eA-3
C167 0.267 0.668 0.089 !       1.90 eA-3
Q168 0.241 0.003 0.062 !       1.90 eA-3
Q169 0.169 0.473 0.332 !       1.90 eA-3
Q170 0.948 0.507 0.214 !       1.89 eA-3
Q171 0.825 0.309 0.036 !       1.89 eA-3
C172 0.178 0.172 0.034 !       1.88 eA-3
C173 0.406 0.071 0.028 !       1.87 eA-3
Q174 0.563 0.088 0.820 !       1.87 eA-3
Q175 0.768 0.083 0.664 !       1.87 eA-3
Q176 0.082 0.270 0.242 !       1.86 eA-3
Q177 0.204 0.817 0.547 !       1.86 eA-3
Q178 0.330 0.346 0.248 !       1.85 eA-3
C179 0.255 0.293 0.519 !       1.84 eA-3
Q180 0.781 0.442 0.086 !       1.83 eA-3
C181 0.854 0.649 0.465 !       1.83 eA-3
C182 0.231 0.107 0.766 !       1.83 eA-3
Q183 0.006 0.450 0.250 !       1.83 eA-3
C184 0.209 0.144 0.020 !       1.83 eA-3
C185 0.296 0.301 0.482 !       1.82 eA-3
Q186 0.510 0.844 0.700 !       1.82 eA-3
C187 0.839 0.687 0.453 !       1.82 eA-3
Q188 0.343 0.011 0.325 !       1.81 eA-3
Q189 0.477 0.734 0.649 !       1.81 eA-3
Q190 0.424 0.607 0.911 !       1.80 eA-3
Q191 0.352 0.493 0.574 !       1.80 eA-3
Q192 0.456 0.318 0.083 !       1.79 eA-3
C193 0.146 0.161 0.018 !       1.79 eA-3
Q194 0.879 0.126 0.649 !       1.78 eA-3
Q195 0.218 0.589 0.757 !       1.78 eA-3
C196 0.261 0.257 0.445 !       1.78 eA-3
Q197 0.924 0.344 0.227 !       1.77 eA-3
Q198 0.189 0.034 0.262 !       1.77 eA-3
Q199 0.533 0.266 0.321 !       1.77 eA-3
;
_refine_diff_density_max         3.620
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3351
_refine_ls_number_reflns         63713
_refine_ls_number_restraints     1105
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+848.0378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39399
_reflns_number_total             63713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05044b2.cif
_cod_data_source_block           SD_Ag66c
_cod_original_formula_sum        'C234.50 H339.50 Ag66 Mo9 O71 S28'
_cod_database_code               7123932
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.741
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B} of C26, {H21A,H21B} of C21, {H19A,H19B} of C19,
   {H30A,H30B} of C30, {H32A,H32B} of C32, {H11A,H11B} of C11, {H14A,H14B} of
  C14, {H14V,H14W} of C149, {H14N,H14O} of C145, {H14F,H14G} of C142, {H13I,
  H13J} of C137, {H13G,H13H} of C136, {H12G,H12H} of C125, {H11C,H11D} of C113,
  {H10D,H10E} of C103, {H17D,H17E} of C170, {H16D,H16E} of C161, {H58A,H58B} of
  C58, {H67A,H67B} of C67, {H92A,H92B} of C92, {H18D,H18E} of C182, {H18L,H18M}
  of C185, {H19F,H19G} of C196, {H20G,H20H} of C207, {H21F,H21G} of C219, {H22D,
  H22E} of C221, {H23G,H23H} of C235
 At 1.5 times of:
  All C(H,H,H) groups, {H22I,H22J} of C224
2. Restrained distances
 C116-O38
 1.25 with sigma of 0.01
 O37-C116
 1.25 with sigma of 0.01
 O37-O38
 2.2 with sigma of 0.01
 C218-C220
 2.35 with sigma of 0.01
 C147-C146
 1.55 with sigma of 0.01
 S21-C105
 2.8 with sigma of 0.01
 C105-C103
 2.35 with sigma of 0.01
 C29-C31
 2.35 with sigma of 0.01
 C29-C30
 1.55 with sigma of 0.01
 C30-C31
 1.55 with sigma of 0.01
 C197-C195
 2.35 with sigma of 0.01
 C224-C1
 1.55 with sigma of 0.01
 C137-C5
 1.55 with sigma of 0.01
 C197-C196
 1.55 with sigma of 0.01
 C196-C195
 1.55 with sigma of 0.01
 C198-C196
 2.35 with sigma of 0.01
 C207-C206
 1.55 with sigma of 0.01
 C7-C32
 1.55 with sigma of 0.01
 C139-C138
 1.55 with sigma of 0.01
 C28-C29
 1.55 with sigma of 0.01
 C140-C141
 1.55 with sigma of 0.01
 C21-C8
 1.55 with sigma of 0.01
 C114-C115
 1.55 with sigma of 0.01
 C114-C6
 2.35 with sigma of 0.01
 S20-C114
 1.85 with sigma of 0.01
 C115-S20
 2.75 with sigma of 0.01
 C114-C113
 1.55 with sigma of 0.01
 C115-C113
 2.35 with sigma of 0.01
 C113-C6
 1.55 with sigma of 0.01
 C113-S20
 2.75 with sigma of 0.01
 C57-C58
 1.55 with sigma of 0.02
 C58-C4
 1.55 with sigma of 0.02
 C57-C4
 2.35 with sigma of 0.02
 C2-C170
 1.55 with sigma of 0.01
 C3-C221
 1.55 with sigma of 0.01
 O72-O71
 2.2 with sigma of 0.01
 O72-C95
 1.25 with sigma of 0.01
 C95-O71
 1.25 with sigma of 0.01
 O72-C96
 2.45 with sigma of 0.01
 O71-C96
 2.45 with sigma of 0.01
 C96-C95
 1.55 with sigma of 0.01
 C97-C95
 2.35 with sigma of 0.01
 C95-C101
 2.35 with sigma of 0.01
3. Restrained planarity
 C101, C96, C97, C95, O71, O72
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C152 \\sim C153 \\sim C154 \\sim O41 \\sim O42: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O5 \\sim O5A \\sim O6 \\sim O6A \\sim O7 \\sim O7A: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
O1 \\sim O1A \\sim O2 \\sim O2A \\sim O3 \\sim O3A: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
C70 \\sim C71 \\sim C76 \\sim C75 \\sim C74 \\sim C73 \\sim C72 \\sim O65 \\sim
O66: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C59 \\sim C65 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim O63 \\sim
O64: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C173 \\sim C174 \\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim
O43 \\sim O44: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C210 \\sim C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216 \\sim
O49 \\sim O50: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C116 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C117 \\sim
O37 \\sim O38: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C127 \\sim C129 \\sim C128 \\sim C133 \\sim C132 \\sim C131 \\sim C130 \\sim
O55 \\sim O56: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C77 \\sim C79 \\sim C78 \\sim C83 \\sim C82 \\sim C81 \\sim C80 \\sim O67 \\sim
O68: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C106 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C107 \\sim
O39 \\sim O40: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C217 \\sim C218 \\sim C219 \\sim C220 \\sim S9: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C199 \\sim C205 \\sim C204 \\sim C203 \\sim C202 \\sim C201 \\sim C200 \\sim
O51 \\sim O52: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim O53 \\sim
O54: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C180 \\sim C181 \\sim C182 \\sim C183 \\sim S1: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C123 \\sim C124 \\sim C125 \\sim C126 \\sim S12: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
C141 \\sim C142 \\sim C143 \\sim S4: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.08
C144 \\sim C145 \\sim C146 \\sim C147 \\sim S3: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C234 \\sim C235 \\sim C236 \\sim C237 \\sim S5: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim O59 \\sim
O60: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C10 \\sim C11 \\sim C12 \\sim C238 \\sim S26: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C13 \\sim C14 \\sim C15 \\sim C16 \\sim S25: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim O61 \\sim
O62: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C91 \\sim C92 \\sim C93 \\sim C94 \\sim S15: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C1 \\sim C224 \\sim C225 \\sim C226 \\sim S2: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C9 \\sim C134 \\sim C135 \\sim C136: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C227 \\sim C228 \\sim C233 \\sim C232 \\sim C231 \\sim C230 \\sim C229 \\sim
O57 \\sim O58: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
C7 \\sim C32 \\sim C33 \\sim C34: within 1.7A with sigma of 0.002 and sigma for
terminal atoms of 0.08
C5 \\sim C137 \\sim C138 \\sim C139 \\sim S11: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C28 \\sim C29 \\sim C30 \\sim C31 \\sim S28: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C140 \\sim C141 \\sim C142 \\sim C143: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.08
C8 \\sim C21 \\sim C22 \\sim C23 \\sim S23: within 1.7A with sigma of 0.002 and
sigma for terminal atoms of 0.08
C206 \\sim C207 \\sim C208 \\sim C209 \\sim S10: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
Ag7A \\sim Ag7: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Ag1 \\sim Ag1A \\sim Ag1B \\sim Ag2 \\sim Ag2A \\sim Ag2B \\sim Ag3 \\sim Ag3A
\\sim Ag3B \\sim Ag4 \\sim Ag4A \\sim Ag4B \\sim Ag5 \\sim Ag5A \\sim Ag5B
\\sim Ag6 \\sim Ag6A \\sim Ag6B: within 1.7A with sigma of 0.002 and sigma for
terminal atoms of 0.08
C6 \\sim C113 \\sim C114 \\sim C115 \\sim S20: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C4 \\sim C58 \\sim C57 \\sim C56: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C2 \\sim C170 \\sim C171 \\sim C172: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C3 \\sim C221 \\sim C222 \\sim C223: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C100 \\sim C101 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C95 \\sim O71
\\sim O72: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
5. Others
 1*[Sof(Ag1)]+1*[Sof(Ag1A)]+1*[Sof(Ag1B)]=1 with esd of 0.001
 1*[Sof(Ag2)]+1*[Sof(Ag2A)]+1*[Sof(Ag2B)]=1 with esd of 0.001
 1*[Sof(Ag3)]+1*[Sof(Ag3A)]+1*[Sof(Ag3B)]=1 with esd of 0.001
 1*[Sof(Ag4)]+1*[Sof(Ag4A)]+1*[Sof(Ag4B)]=1 with esd of 0.001
 1*[Sof(Ag5)]+1*[Sof(Ag5A)]+1*[Sof(Ag5B)]=1 with esd of 0.001
 1*[Sof(Ag6)]+1*[Sof(Ag6A)]+1*[Sof(Ag6B)]=1 with esd of 0.001
 Sof(Ag7A)=1-FVAR(19)
 Sof(Ag7)=FVAR(19)
 Fixed Sof: C227(0.5) C228(0.5) C233(0.5) H233(0.5) C232(0.5) H232(0.5)
 C231(0.5) H231(0.5) C230(0.5) H230(0.5) C229(0.5) H229(0.5) O1(0.5) O1A(0.5)
 O2(0.5) O2A(0.5) O3(0.5) O3A(0.5) O5(0.5) O5A(0.5) O6(0.5) O6A(0.5) O7(0.5)
 O7A(0.5) O57(0.5) O58(0.5)
6.a Riding coordinates:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C31(H31A,
 H31B,H31C), C34(H34A,H34B,H34C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C),
 C69(H69A,H69B,H69C), C91(H91A,H91B,H91C), C94(H94A,H94B,H94C), C102(H10A,H10B,
 H10C), C115(H11E,H11F,H11G), C123(H12D,H12E,H12F), C126(H12I,H12J,H12K),
 C134(H13D,H13E,H13F), C143(H14H,H14I,H14J), C144(H14K,H14L,H14M), C147(H14P,
 H14Q,H14R), C148(H14S,H14T,H14U), C151(H15A,H15B,H15C), C159(H15D,H15E,H15F),
 C162(H16F,H16G,H16H), C172(H17F,H17G,H17H), C180(H18A,H18B,H18C), C183(H18F,
 H18G,H18H), C184(H18I,H18J,H18K), C187(H18N,H18O,H18P), C195(H19C,H19D,H19E),
 C198(H19H,H19I,H19J), C206(H20D,H20E,H20F), C217(H21C,H21D,H21E), C220(H22A,
 H22B,H22C), C223(H22F,H22G,H22H), C224(H22I,H22J), C226(H22K,H22L,H22M),
 C232(H232), C234(H23D,H23E,H23F), C237(H23I,H23J,H23K), C238(H23L,H23M,H23N)
6.b Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C18(H18), C22(H22), C25(H25), C29(H29), C33(H33),
 C57(H57), C68(H68), C93(H93), C104(H104), C114(H114), C124(H124), C135(H135),
 C138(H138), C141(H141), C146(H146), C150(H150), C160(H160), C171(H171),
 C181(H181), C186(H186), C197(H197), C208(H208), C218(H218), C222(H222),
 C225(H225), C236(H236)
6.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C19(H19A,H19B), C21(H21A,H21B), C26(H26A,
 H26B), C30(H30A,H30B), C32(H32A,H32B), C58(H58A,H58B), C67(H67A,H67B),
 C92(H92A,H92B), C103(H10D,H10E), C113(H11C,H11D), C125(H12G,H12H), C136(H13G,
 H13H), C137(H13I,H13J), C142(H14F,H14G), C145(H14N,H14O), C149(H14V,H14W),
 C161(H16D,H16E), C170(H17D,H17E), C182(H18D,H18E), C185(H18L,H18M), C196(H19F,
 H19G), C207(H20G,H20H), C219(H21F,H21G), C221(H22D,H22E), C235(H23G,H23H)
6.d Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C105(H10F,H10G,H10H),
 C139(H13K,H13L,H13M), C140(H14C,H14D,H14E), C209(H20I,H20J,H20K)
6.e Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C65(H65), C61(H61), C62(H62), C63(H63), C64(H64), C76(H76), C75(H75),
 C74(H74), C73(H73), C72(H72), C79(H79), C83(H83), C82(H82), C81(H81), C80(H80),
  C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C97(H97), C101(H101),
 C100(H100), C99(H99), C98(H98), C108(H108), C109(H109), C110(H110), C111(H111),
  C112(H112), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C129(H129), C133(H133), C132(H132), C131(H131), C130(H130), C158(H158),
 C157(H157), C156(H156), C155(H155), C154(H154), C165(H165), C166(H166),
 C167(H167), C168(H168), C169(H169), C175(H175), C176(H176), C177(H177),
 C178(H178), C179(H179), C190(H190), C191(H191), C192(H192), C193(H193),
 C194(H194), C205(H205), C204(H204), C203(H203), C202(H202), C201(H201),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C233(H233),
 C231(H231), C230(H230), C229(H229)
6.f Fitted hexagon refined as free rotating group:
 C65(C60,C61,C62,C63,C64), C71(C76,C75,C74,C73,C72), C79(C78,C83,C82,C81,C80),
 C97(C96,C101,C100,C99,C98), C108(C109,C110,C111,C112,C107), C118(C119,C120,
 C121,C122,C117), C129(C128,C133,C132,C131,C130), C153(C158,C157,C156,C155,
 C154), C174(C175,C176,C177,C178,C179), C205(C204,C203,C202,C201,C200),
 C228(C233,C232,C231,C230,C229)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'