All-thiolate-stabilized Ag<sub>42</sub> nanocluster with a tetrahedral kernel and its transformation to an Ag<sub>61</sub> nanocluster with a bi-tetrahedral kernel.
Chen, Tao; Yang, Sha; Song, Yongbo; Chai, Jinsong; Li, Qinzhen; Ma, Xiangyu; Li, Guang; Yu, Haizhu; Zhu, Manzhou; Chemical communications (Cambridge, England) 56 (2020) 7605–7608; doi:10.1039/d0cc02537b

data_7126631
_publ_section_title
;
 All-thiolate-stabilized Ag<sub>42</sub> nanocluster with a tetrahedral
 kernel and its transformation to an Ag<sub>61</sub> nanocluster with a
 bi-tetrahedral kernel.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7605
_journal_page_last               7608
_journal_paper_doi               10.1039/d0cc02537b
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C240 H435 Ag61 Cl S40, 2(C H2 Cl2)'
_chemical_formula_sum            'C242 H444 Ag61 Cl5 S40'
_chemical_formula_weight         11393.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.088(11)
_cell_length_b                   39.696(19)
_cell_length_c                   39.85(2)
_cell_measurement_reflns_used    8806
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.17
_cell_volume                     34941(3)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            229686
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.825
_diffrn_reflns_theta_min         2.115
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_description       block
_exptl_crystal_F_000             21952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.451
_refine_diff_density_min         -3.765
_refine_diff_density_rms         0.311
_refine_ls_abs_structure_details
;
 Flack x determined using 20535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.073(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3133
_refine_ls_number_reflns         97131
_refine_ls_number_restraints     3132
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1002P)^2^+484.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                61478
_reflns_number_total             97131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02537b2.cif
_cod_data_source_block           20170413zmz_pl
_cod_depositor_comments
'Adding full bibliography for 7126630--7126631.cif.'
_cod_original_cell_volume        34941(30)
_cod_database_code               7126631
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.669
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C170-C169 = C174-C169 = C174-C173 = C173-C172 = C172-C171 = C171-C170 = C108-
 C103 = C104-C103 = C105-C104 = C106-C105 = C107-C106 = C108-C107 = C126-C121 =
 C126-C125 = C125-C124 = C124-C123 = C123-C122 = C122-C121 = C192-C187 = C188-
 C187 = C189-C188 = C190-C189 = C191-C190 = C192-C191 = C200-C199 = C204-C199 =
 C204-C203 = C203-C202 = C202-C201 = C201-C200 = C231-C229 = C242-C231 = C242-
 C240 = C241-C240 = C6-C1 = C2-C1 = C3-C2 = C4-C3 = C5-C4 = C6-C5 = C97-C102 =
 C98-C97 = C99-C98 = C99-C100 = C101-C100 = C102-C101 = C74-C73 = C78-C73 = C78-
 C77 = C77-C76 = C76-C75 = C75-C74 = C116-C115 = C120-C115 = C120-C119 = C119-
 C118 = C118-C117 = C117-C116 = C162-C157 = C158-C157 = C159-C158 = C160-C159 =
 C161-C160 = C162-C161 = C198-C193 = C194-C193 = C195-C194 = C196-C195 = C197-
 C196 = C198-C197 = C164-C163 = C168-C163 = C168-C167 = C167-C166 = C166-C165 =
 C165-C164 = C182-C181 = C186-C181 = C186-C185 = C185-C184 = C184-C183 = C183-
 C182 = C180-C175 = C176-C175 = C177-C176 = C178-C177 = C179-C178 = C180-C179 =
 C210-C205 = C206-C205 = C207-C206 = C208-C207 = C209-C208 = C210-C209 = C54-
 C49 = C50-C49 = C51-C50 = C52-C51 = C53-C52 = C54-C53 = C38-C37 = C42-C37 =
 C42-C41 = C41-C40 = C40-C39 = C39-C38 = C18-C13 = C18-C17
 1.53 with sigma of 0.02
 C17-C16 = C16-C15 = C15-C14 = C14-C13 = C44-C43 = C48-C43 = C48-C47 = C47-C46
 = C46-C45 = C45-C44 = C24-C19 = C20-C19 = C21-C20 = C22-C21 = C23-C22 = C24-
 C23 = C26-C25 = C30-C25 = C30-C29 = C29-C28 = C28-C27 = C27-C26 = C233-C232 =
 C234-C233 = C235-C234 = C236-C235 = C237-C236 = C237-C232 = C90-C89 = C89-C88 =
  C88-C87 = C86-C85 = C87-C86 = C90-C85 = C80-C79 = C81-C80 = C82-C81 = C83-C82
 = C84-C83 = C84-C79 = C114-C109 = C110-C109 = C111-C110 = C112-C111 = C113-
 C112 = C114-C113 = C96-C91 = C92-C91 = C93-C92 = C94-C93 = C95-C94 = C96-C95 =
 C138-C133 = C138-C137 = C137-C136 = C136-C135 = C135-C134 = C134-C133 = C140-
 C139 = C141-C140 = C142-C141 = C143-C142 = C144-C143 = C144-C139 = C72-C67 =
 C72-C71 = C71-C70 = C70-C69 = C69-C68 = C68-C67 = C224-C223 = C228-C223 = C228-
 C227 = C227-C226 = C226-C225 = C225-C224 = C62-C61 = C66-C61 = C66-C65 = C65-
 C64 = C64-C63 = C63-C62 = C146-C145 = C150-C145 = C150-C149 = C149-C148 = C148-
 C147 = C147-C146 = C132-C127 = C132-C131 = C131-C130 = C130-C129 = C129-C128 =
 C128-C127 = C212-C211 = C213-C212 = C214-C213 = C215-C214 = C216-C215 = C216-
 C211 = C222-C217 = C222-C221 = C221-C220 = C220-C219 = C219-C218 = C218-C217 =
 C152-C151 = C156-C151 = C156-C155 = C155-C154 = C154-C153 = C153-C152 = C33-
 C32 = C36-C35 = C36-C31 = C32-C31 = C34-C33 = C35-C34 = C56-C55 = C60-C55 =
 C60-C59 = C59-C58 = C58-C57 = C57-C56 = C8-C7 = C9-C8 = C9-C10 = C11-C10 = C12-
 C11 = C7-C12
 1.53 with sigma of 0.02
 C140-C144 \\sim C139-C141
 with sigma of 0.02
 C139-C143 \\sim C144-C142
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C67 \\sim C47 \\sim C1 \\sim C182 \\sim C188 \\sim C91 \\sim C68
\\sim C94 \\sim C98 \\sim C92 \\sim C20 \\sim C50 \\sim C181 \\sim C7 \\sim
C209 \\sim C24 \\sim C55 \\sim C158 \\sim C34 \\sim C74 \\sim C147 \\sim C121
\\sim C13 \\sim C8 \\sim C96 \\sim C86 \\sim C22 \\sim C49 \\sim C151 \\sim C85
\\sim C109 \\sim C157 \\sim C93 \\sim C19 \\sim C163 \\sim C217 \\sim C32 \\sim
C118 \\sim C10 \\sim C221 \\sim C110 \\sim C119 \\sim C152 \\sim C72 \\sim C64
\\sim C194 \\sim C130 \\sim C218 \\sim C135 \\sim C111 \\sim C212 \\sim C52
\\sim C128 \\sim C112 \\sim C51 \\sim C59 \\sim C224 \\sim C184 \\sim C100
\\sim C58 \\sim C179 \\sim C161 \\sim C53 \\sim C134 \\sim C149 \\sim C205
\\sim C69 \\sim C137 \\sim C233 \\sim C234 \\sim C227 \\sim C185 \\sim C136
\\sim C31 \\sim C106 \\sim C113 \\sim C115 \\sim C225 \\sim C199 \\sim C4 \\sim
C206 \\sim C23 \\sim C36 \\sim C154 \\sim C186 \\sim C220 \\sim C70 \\sim C2
\\sim C76 \\sim C228 \\sim C198 \\sim C77 \\sim C62 \\sim C105 \\sim C132 \\sim
C129 \\sim C16 \\sim C114 \\sim C80 \\sim C200 \\sim C21 \\sim C6 \\sim C226
\\sim C71 \\sim C214 \\sim C63 \\sim C133 \\sim C162 \\sim C123 \\sim C183
\\sim C124 \\sim C116 \\sim C27 \\sim C73 \\sim C202 \\sim C169 \\sim C104
\\sim C223 \\sim C139 \\sim C148 \\sim C3 \\sim C117 \\sim C25 \\sim C210 \\sim
C40 \\sim C82 \\sim C144 \\sim C164 \\sim C26 \\sim C11 \\sim C235 \\sim C5
\\sim C170 \\sim C213 \\sim C231 \\sim C211 \\sim C41 \\sim C175 \\sim C101
\\sim C215 \\sim C142 \\sim C30 \\sim C237 \\sim C204 \\sim C131 \\sim C187
\\sim C87 \\sim C107 \\sim C201 \\sim C33 \\sim C66 \\sim C84 \\sim C203 \\sim
C108 \\sim C29 \\sim C160 \\sim C232 \\sim C192 \\sim C208 \\sim C153 \\sim
C207 \\sim C173 \\sim C145 \\sim C56 \\sim C138 \\sim C165 \\sim C61 \\sim C140
\\sim C155 \\sim C79 \\sim C39 \\sim C236 \\sim C159 \\sim C28 \\sim C44 \\sim
C81 \\sim C146 \\sim C46 \\sim C196 \\sim C65 \\sim C83 \\sim C125 \\sim C122
\\sim C174 \\sim C102 \\sim C45 \\sim C143 \\sim C172 \\sim C99 \\sim C88 \\sim
C177 \\sim C38 \\sim C15 \\sim C178 \\sim C190 \\sim C195 \\sim C167 \\sim C37
\\sim C120 \\sim C89 \\sim C14 \\sim C18 \\sim C193 \\sim C9 \\sim C48 \\sim
C126 \\sim C17 \\sim C95 \\sim C97 \\sim C168 \\sim C191 \\sim C197 \\sim C156
\\sim C75 \\sim C166 \\sim C57 \\sim C103 \\sim C219 \\sim C42 \\sim C78 \\sim
C127 \\sim C54 \\sim C12 \\sim C229 \\sim C176 \\sim C216 \\sim C35 \\sim C60
\\sim C141 \\sim C189 \\sim C90 \\sim C180 \\sim C150 \\sim C222 \\sim C171
\\sim C238 \\sim C239 \\sim C240 \\sim C241 \\sim C242: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C229 \\sim C230 \\sim C241: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C43) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C181) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C205)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C233) \\sim Ueq,
Uanis(C234) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C113)
\\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C220) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C228)
\\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C200) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C162) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C164)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C235) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C231)
\\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C175) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C201)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C160)
\\sim Ueq, Uanis(C232) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C153) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C173) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C165)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(C159)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C174) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C143)
\\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C177) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C178)
\\sim Ueq, Uanis(C190) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C167) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C191) \\sim Ueq,
Uanis(C197) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C166)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C176) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C141)
\\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C238) \\sim Ueq, Uanis(C239) \\sim Ueq, Uanis(C240) \\sim Ueq,
Uanis(C241) \\sim Ueq, Uanis(C242) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C230) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43),
 C49(H49), C55(H55), C61(H61), C67(H67), C73(H73), C79(H79), C85(H85), C91(H91),
  C97(H97), C103(H103), C109(H109), C115(H115), C121(H121), C127(H127),
 C133(H133), C145(H145), C151(H151), C157(H157), C163(H163), C169(H169),
 C175(H175), C181(H181), C187(H187), C193(H193), C199(H199), C205(H205),
 C211(H211), C217(H217), C223(H223), C229(H229), C232(H232)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,
 H76B), C77(H77A,H77B), C78(H78A,H78B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
  C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10C,H10D), C101(H10E,H10F), C102(H10G,H10H), C104(H10I,
 H10J), C105(H10K,H10L), C106(H10M,H10N), C107(H10O,H10P), C108(H10Q,H10R),
 C110(H11C,H11D), C111(H11E,H11F), C112(H11G,H11H), C113(H11I,H11J), C114(H11K,
 H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T),
 C120(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J), C125(H12K,
 H12L), C126(H12M,H12N), C128(H12O,H12P), C129(H12Q,H12R), C130(H13A,H13B),
 C131(H13C,H13D), C132(H13E,H13F), C134(H13G,H13H), C135(H13I,H13J), C136(H13K,
 H13L), C137(H13M,H13N), C138(H13O,H13P), C140(H14C,H14D), C141(H14E,H14F),
 C143(H14G,H14H), C144(H14I,H14J), C146(H14K,H14L), C147(H14M,H14N), C148(H14O,
 H14P), C149(H14Q,H14R), C150(H15C,H15D), C152(H15E,H15F), C153(H15G,H15H),
 C154(H15I,H15J), C155(H15K,H15L), C156(H15M,H15N), C158(H15O,H15P), C159(H15Q,
 H15R), C160(H16C,H16D), C161(H16E,H16F), C162(H16G,H16H), C164(H16I,H16J),
 C165(H16K,H16L), C166(H16M,H16N), C167(H16O,H16P), C168(H16Q,H16R), C170(H17C,
 H17D), C171(H17E,H17F), C172(H17G,H17H), C173(H17I,H17J), C174(H17K,H17L),
 C176(H17M,H17N), C177(H17O,H17P), C178(H17Q,H17R), C179(H17S,H17T), C180(H18C,
 H18D), C182(H18E,H18F), C183(H18G,H18H), C184(H18I,H18J), C185(H18K,H18L),
 C186(H18M,H18N), C188(H18O,H18P), C189(H18Q,H18R), C190(H19A,H19B), C191(H19C,
 H19D), C192(H19E,H19F), C194(H19G,H19H), C195(H19I,H19J), C196(H19K,H19L),
 C197(H19M,H19N), C198(H19O,H19P), C200(H20C,H20D), C201(H20E,H20F), C202(H20G,
 H20H), C203(H20I,H20J), C204(H20K,H20L), C206(H20M,H20N), C207(H20O,H20P),
 C208(H20Q,H20R), C209(H20S,H20T), C210(H21C,H21D), C212(H21E,H21F), C213(H21G,
 H21H), C214(H21I,H21J), C215(H21K,H21L), C216(H21M,H21N), C218(H21O,H21P),
 C219(H21Q,H21R), C220(H22C,H22D), C221(H22E,H22F), C222(H22G,H22H), C224(H22I,
 H22J), C225(H22K,H22L), C226(H22M,H22N), C227(H22O,H22P), C228(H22Q,H22R),
 C231(H23C,H23D), C233(H23E,H23F), C234(H23G,H23H), C235(H23I,H23J), C236(H23K,
 H23L), C237(H23M,H23N), C240(H24C,H24D), C241(H24E,H24F), C242(H24G,H24H),
 C238(H23O,H23P), C239(H23Q,H23R)
;
_shelx_res_checksum              8784
_shelx_hkl_checksum              39064
_shelx_fab_checksum              69175
_olex2_submission_special_instructions 'No special instructions were received'