Phosphine-induced conversion from Au<sub>36</sub> to Au<sub>32</sub> for constructing a high-performance CO<sub>2</sub>RR catalyst.
Ye, Jiansheng; Dai, Yali; Liu, Wenjun; Xu, Jingrou; Li, Jialing; Chen, Meng; Yang, Sha; Li, Qinzhen; Du, Yuanxin; Chai, Jinsong; Zhu, Manzhou; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9160–9168; doi:10.1039/d5dt00604j

data_7718617
_publ_section_title
;
 Phosphine-induced conversion from Au<sub>36</sub> to Au<sub>32</sub> for
 constructing a high-performance CO<sub>2</sub>RR catalyst.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9160
_journal_page_last               9168
_journal_paper_doi               10.1039/d5dt00604j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C132 H229 Au32 O3 P S20, C H2 Cl2'
_chemical_formula_sum            'C133 H231 Au32 Cl2 O3 P S20'
_chemical_formula_weight         8924.16
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-04-11 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.011(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6005(6)
_cell_length_b                   31.8711(7)
_cell_length_c                   33.0905(11)
_cell_measurement_reflns_used    38429
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.64
_cell_measurement_theta_min      4.11
_cell_volume                     19869.4(10)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
 980 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58214
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        52.499
_diffrn_reflns_theta_max         52.499
_diffrn_reflns_theta_min         4.103
_exptl_absorpt_coefficient_mu    45.690
_exptl_absorpt_correction_T_max  0.1947
_exptl_absorpt_correction_T_min  0.0017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             15800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.291
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1756
_refine_ls_number_reflns         21933
_refine_ls_number_restraints     1673
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12169
_reflns_number_total             21933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00604j2.cif
_cod_data_source_block           au32
_cod_depositor_comments          'Adding full bibliography for 7718617.cif.'
_cod_database_code               7718617
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O01O-C77 = O01O-C30 = O01M-C101 = O01M-C25 = O01N-C66 = O01N-C126
 1.362 with sigma of 0.01
 C88-C196 = C99-C196 = C99-C128 = C135-C128 = C226-C135 = C88-C226
 1.54 with sigma of 0.01
 C47-C262 = C97-C262 = C97-C43 = C54-C43 = C54-C44 = C47-C44
 1.54 with sigma of 0.01
 C68-C25 = C90-C101 = C79-C30 = C77-C106 = C71-C66 = C73-C126
 1.361 with sigma of 0.01
 C226-C128
 2.5 with sigma of 0.01
 C128-C196
 2.5 with sigma of 0.01
 C73-C71 = C90-C68 = C79-C106
 1.43 with sigma of 0.01
 C47-C97
 2.4 with sigma of 0.01
 C43-C47
 2.9 with sigma of 0.01
 C25-C101
 2.28 with sigma of 0.01
 C246-C01Q = C52-C01Q = C91-C52 = C96-C91 = C96-C15 = C246-C15
 1.54 with sigma of 0.01
 C96-C52
 2.5 with sigma of 0.01
 C96-C246
 2.5 with sigma of 0.01
 C91-C15
 2.5 with sigma of 0.01
 C33-C1 = C33-C2 = C85-C1 = C85-C119 = C122-C119 = C2-C122
 1.54 with sigma of 0.01
 C85-C122
 2.5 with sigma of 0.01
 C59-C45 = C67-C45 = C67-C136 = C3-C163 = C3-C136 = C59-C163
 1.54 with sigma of 0.01
 C163-C136
 2.5 with sigma of 0.01
 C163-C45
 2.5 with sigma of 0.01
 C57-C5 = C92-C5 = C92-C53 = C6-C53 = C6-C124 = C57-C124
 1.54 with sigma of 0.01
 C5-C53
 2.5 with sigma of 0.01
 C57-C92
 2.5 with sigma of 0.01
 C81-C8 = C81-C42 = C89-C42 = C89-C7 = C7-C12 = C8-C12
 1.54 with sigma of 0.01
 C110-C23
 2.5 with sigma of 0.01
 C29-C23 = C23-C19 = C19-C110 = C32-C110 = C60-C32 = C60-C29
 1.54 with sigma of 0.01
 C29-C32
 2.5 with sigma of 0.01
 C80-C113 = C80-C134 = C9-C134 = C9-C10 = C156-C10 = C156-C113
 1.54 with sigma of 0.01
 C13-C11 = C14-C11 = C16-C14 = C65-C16 = C65-C17 = C17-C13
 1.54 with sigma of 0.01
 C65-C14
 2.5 with sigma of 0.01
 C17-C11
 2.5 with sigma of 0.01
 C95-C251 = C251-C154 = C18-C154 = C39-C18 = C72-C39 = C95-C72
 1.54 with sigma of 0.01
 C83-C22 = C83-C109 = C63-C109 = C63-C20 = C21-C20 = C22-C21
 1.54 with sigma of 0.01
 C75-C35 = C75-C24 = C46-C24 = C46-C26 = C27-C26 = C35-C27
 1.54 with sigma of 0.01
 C41-C115 = C64-C41 = C64-C151 = C94-C151
 1.54 with sigma of 0.01
 C115-C151
 2.9 with sigma of 0.01
 C50-C48 = C50-C284 = C284-C103 = C107-C103 = C49-C107 = C49-C48
 1.54 with sigma of 0.01
 C284-C48
 2.5 with sigma of 0.01
 C284-C107
 2.5 with sigma of 0.01
 C107-C48
 2.5 with sigma of 0.01
 C103-C48
 2.9 with sigma of 0.01
 C107-C50
 2.9 with sigma of 0.01
 C284-C49
 2.9 with sigma of 0.01
 C103-C50
 2.5 with sigma of 0.01
 C103-C49
 2.5 with sigma of 0.01
 C74-C166 = C173-C166 = C74-C70 = C76-C70 = C78-C76 = C78-C173
 1.54 with sigma of 0.01
 C173-C74
 2.5 with sigma of 0.01
 C76-C74
 2.5 with sigma of 0.01
 C78-C166
 2.5 with sigma of 0.01
 C78-C70
 2.5 with sigma of 0.01
 C78-C74
 2.9 with sigma of 0.01
 C173-C70
 2.9 with sigma of 0.01
 C76-C166
 2.9 with sigma of 0.01
 C166-C70
 2.5 with sigma of 0.01
 C275-C155 = C275-C141 = C84-C155 = C84-C82 = C86-C82 = C86-C141
 1.54 with sigma of 0.01
 S1A-C275
 1.8 with sigma of 0.01
 C155-C141
 2.5 with sigma of 0.01
 C84-C86
 2.5 with sigma of 0.01
 C82-C141
 2.5 with sigma of 0.01
 C84-C275
 2.5 with sigma of 0.01
 C86-C155
 2.9 with sigma of 0.01
 C84-C141
 2.9 with sigma of 0.01
 C82-C275
 2.9 with sigma of 0.01
 S1-C87
 1.8 with sigma of 0.01
 C87-C129 = C87-C147 = C84-C129 = C86-C147
 1.54 with sigma of 0.01
 C82-C129
 2.5 with sigma of 0.01
 C82-C147
 2.5 with sigma of 0.01
 C82-C87
 2.9 with sigma of 0.01
 C84-C147
 2.9 with sigma of 0.01
 C86-C129
 2.9 with sigma of 0.01
 C147-C129
 2.5 with sigma of 0.01
 S01I-C88
 1.8 with sigma of 0.01
 C226-C196
 2.5 with sigma of 0.01
 C99-C135
 2.5 with sigma of 0.01
 C135-C88
 2.5 with sigma of 0.01
 C99-C88
 2.5 with sigma of 0.01
 C94-C115
 2.5 with sigma of 0.01
 C151-C41
 2.5 with sigma of 0.01
 C94-C64
 2.5 with sigma of 0.01
 C64-C115
 2.5 with sigma of 0.01
 C151-C115
 2.9 with sigma of 0.01
 C94-C41
 2.9 with sigma of 0.01
 C94-C137 = C137-C115
 1.54 with sigma of 0.01
 C137-C41
 2.5 with sigma of 0.01
 C137-C151
 2.5 with sigma of 0.01
 C137-C64
 2.9 with sigma of 0.01
 C44-C43
 2.5 with sigma of 0.01
 S01F-C64
 1.75 with sigma of 0.01
 C47-C43
 2.9 with sigma of 0.01
 C44-C97
 2.9 with sigma of 0.01
 C54-C262
 2.9 with sigma of 0.01
 C98-C4 = C4-C38 = C55-C38 = C93-C55 = C93-C100 = C98-C100
 1.54 with sigma of 0.01
 C4-C93
 2.9 with sigma of 0.01
 C98-C55
 2.9 with sigma of 0.01
 C38-C100
 2.9 with sigma of 0.01
 C30-C106 \\sim C77-C79
 with sigma of 0.02
 C90-C25 \\sim C68-C101
 with sigma of 0.02
 Au0F-S1 \\sim Au0F-S1A
 with sigma of 0.02
 Au0P-S1 \\sim Au0P-S1A
 with sigma of 0.02
 C14-S01B \\sim C13-S01B
 with sigma of 0.02
 C50-S01E \\sim C49-S01E
 with sigma of 0.02
 C141-S1A \\sim C155-S1A
 with sigma of 0.02
 C196-S01I \\sim C226-S01I
 with sigma of 0.02
 P01A-C25 \\sim P01A-C66 \\sim P01A-C30
 with sigma of 0.02
 S018-C38 \\sim S018-C98
 with sigma of 0.02
3. Restrained planarity
 C25, C68, C90, C101, O01M, P01A
 with sigma of 0.1
 C79, C30, O01O, C77, C106
 with sigma of 0.1
 P01A, C66, O01N, C126, C73, C71
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C54 \\sim C43 \\sim C97 \\sim C262 \\sim C47 \\sim C44: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C64 \\sim C151 \\sim C94 \\sim C137 \\sim C115 \\sim C41: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C72 \\sim C95 \\sim C251 \\sim C154 \\sim C18 \\sim C39: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C39 \\sim C72 \\sim C95 \\sim C251 \\sim C154 \\sim C18: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C275 \\sim C141 \\sim C155 \\sim C84 \\sim C82 \\sim C86 \\sim C147 \\sim C87
\\sim C129: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
C74 \\sim C76 \\sim C78 \\sim C173 \\sim C70 \\sim C166: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C48 \\sim C49 \\sim C50 \\sim C284 \\sim C107 \\sim C103: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C92 \\sim C5 \\sim C57 \\sim C124 \\sim C6 \\sim C53: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
C20 \\sim C63 \\sim C21 \\sim C22 \\sim C83 \\sim C109: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C80 \\sim C113 \\sim C156 \\sim C10 \\sim C9 \\sim C134: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C163 \\sim C59 \\sim C45 \\sim C67 \\sim C136 \\sim C3: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O01M \\sim C101 \\sim C90 \\sim C68 \\sim C25: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
Uanis(C01Q) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C134)
\\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C251)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C151)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C262) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C284)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C275) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C147)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C99) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C137)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S018
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01I, C88, C196, C226, C99, C128, C135
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S017, C54, C43, C97, C44, C47, C262
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01F, C64, C151, C94, C137, C115, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S12, C74, C166, C173, C78, C76, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S018, C4, C98, C38, C93, C100, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: S1(0.5) S1A(0.5) H84C(0.5) H84D(0.5) H84B(0.5) H84A(0.5) H86D(0.5)
 H86C(0.5) H86B(0.5) H86A(0.5) C141(0.5) H14C(0.5) H14D(0.5) C155(0.5)
 H15I(0.5) H15J(0.5) C275(0.5) H275(0.5) C87(0.5) H87(0.5) C129(0.5) H12H(0.5)
 H12G(0.5) C147(0.5) H14E(0.5) H14F(0.5)
7.a Ternary CH refined with riding coordinates:
 C01Q(H01Q), C33(H33), C45(H45), C92(H92), C7(H7), C19(H19), C80(H80),
 C11(H11), C39(H39), C20(H20), C24(H24), C28(H28), C64(H64), C54(H54), C48(H48),
  C51(H51), C74(H74), C275(H275), C87(H87), C88(H88), C4(H4)
7.b Secondary CH2 refined with riding coordinates:
 C132(H13K,H13L), C15(H15A,H15B), C52(H52A,H52B), C91(H91A,H91B), C96(H96A,
 H96B), C246(H24A,H24B), C2(H2A,H2B), C1(H1A,H1B), C85(H85A,H85B), C119(H11A,
 H11B), C122(H12A,H12B), C59(H59A,H59B), C67(H67B,H67A), C3(H3A,H3B), C136(H13A,
 H13B), C163(H16A,H16B), C53(H53A,H53B), C57(H57A,H57B), C5(H5A,H5B), C6(H6A,
 H6B), C124(H12C,H12D), C12(H12F,H12E), C42(H42B,H42A), C81(H81B,H81A),
 C89(H89A,H89B), C8(H8A,H8B), C23(H23B,H23A), C29(H29A,H29B), C32(H32A,H32B),
 C110(H11C,H11D), C60(H60B,H60A), C9(H9A,H9B), C113(H11F,H11E), C134(H13C,H13D),
  C156(H15C,H15D), C10(H10A,H10B), C13(H13E,H13F), C14(H14A,H14B), C16(H16C,
 H16D), C65(H65A,H65B), C17(H17A,H17B), C18(H18A,H18B), C72(H72A,H72B),
 C95(H95A,H95B), C154(H15E,H15F), C251(H25A,H25B), C63(H63A,H63B), C21(H21A,
 H21B), C109(H10C,H10D), C22(H22A,H22B), C83(H83A,H83B), C26(H26A,H26B),
 C46(H46A,H46B), C75(H75B,H75A), C35(H35A,H35B), C27(H27A,H27B), C34(H34A,H34B),
  C31(H31A,H31B), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,H40B), C41(H41A,
 H41B), C151(H15G,H15H), C94(H94A,H94B), C115(H11G,H11H), C43(H43A,H43B),
 C44(H44A,H44B), C97(H97B,H97A), C47(H47A,H47B), C262(H26C,H26D), C50(H50A,
 H50B), C49(H49A,H49B), C103(H10E,H10F), C107(H10G,H10H), C284(H28A,H28B),
 C56(H56A,H56B), C58(H58A,H58B), C62(H62A,H62B), C69(H69B,H69A), C61(H61A,H61B),
  C70(H70A,H70B), C76(H76A,H76B), C78(H78A,H78B), C166(H16E,H16F), C173(H17C,
 H17D), C82(H82B,H82A), C84(H84C,H84D), C84(H84B,H84A), C86(H86D,H86C),
 C86(H86B,H86A), C141(H14C,H14D), C155(H15I,H15J), C129(H12H,H12G), C147(H14E,
 H14F), C128(H12J,H12I), C135(H13G,H13H), C99(H99A,H99B), C196(H19A,H19B),
 C226(H22C,H22D), C137(H13I,H13J), C98(H98A,H98B), C38(H38A,H38B), C93(H93A,
 H93B), C100(H10I,H10J), C55(H55A,H55B)
7.c Aromatic/amide H refined with riding coordinates:
 C68(H68), C71(H71), C73(H73), C77(H77), C79(H79), C90(H90), C101(H101),
 C106(H106), C126(H126)
;
_shelx_res_checksum              54125
_shelx_hkl_checksum              54327
_shelx_fab_checksum              44200
_olex2_submission_special_instructions 'No special instructions were received'