Identifying the superatomic AuCu56 nanocluster through a ligand-exchange coupled metal-exchange induced transformation
Gratious, Saniya; Li, Bo; Mondal, Dipanjana; Kumar, Alok; Varghese, Dayona Aleyamma; Thomas, Jibin; Jiang, De-en; Kamble, Vinayak; Mandal, Sukhendu; Chemical Science 16 (2025) 11849–11857; doi:10.1039/D5SC02515J

data_1574747
_publ_section_title
;
 Identifying the superatomic AuCu56 nanocluster through a ligand-exchange
 coupled metal-exchange induced transformation
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11849
_journal_page_last               11857
_journal_paper_doi               10.1039/D5SC02515J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C320 H480 Au1 Cu55.999 O36 S44'
_chemical_formula_sum            'C320 H480 Au Cu56 O36 S44'
_chemical_formula_weight         10068.86
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-02-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.3470(4)
_cell_length_b                   33.3470(4)
_cell_length_c                   33.3470(4)
_cell_measurement_reflns_used    15376
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.291
_cell_measurement_theta_min      1.832
_cell_volume                     37082.6(8)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Four-circle
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            226357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.832
_exptl_absorpt_coefficient_mu    3.831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8652.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       block
_exptl_crystal_F_000             20380
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         15376
_refine_ls_number_restraints     2070
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0825
_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^)+(0.0610P)^2^+411.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10575
_reflns_number_total             15376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02515j2.cif
_cod_data_source_block           0078_150424_sg53b
_cod_depositor_comments          'Adding full bibliography for 1574747.cif.'
_cod_original_cell_volume        37082.6(13)
_cod_database_code               1574747
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.636
_shelx_estimated_absorpt_t_min   0.579
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C01F-C00Z
 2.5 with sigma of 0.001
 C02E-C026 = C026-C012 = C028-C012 = C21-C02E = C21-C021 = C028-C021 = C021-
 C01V = C01S-C012 = C01S-C01R = C02E-C024 = C01V-C01R = C024-C01R
 1.55 with sigma of 0.001
 C1E-C1D = C1F-C1E = C21A-C1F = C1D-C01W = C1C-C01W = C21A-C1C = C26-C1C = C1H-
 C1D = C1H-C012 = C1G-C1F = C1G-C012 = C26-C012
 1.55 with sigma of 0.001
 C02E-C01R
 2.5 with sigma of 0.001
 C01R-C021
 2.5 with sigma of 0.001
 C1G-C1E
 2.5 with sigma of 0.001
 C1E-C1H
 2.5 with sigma of 0.001
 C01K-C01O
 2.5 with sigma of 0.001
 C025-C010 = C027-C010 = C01I-C010 = C01U-C01I = C1-C027 = C025-C01D = C4-C01U
 = C01U-C01C = C1-C01C = C62-C1 = C62-C01D = C4-C01D
 1.55 with sigma of 0.001
 C01Q-C015 = C14-C015 = C14-C10 = C02F-C015 = C16-C02F = C20-C16 = C20-C10 =
 C02G-C01Q = C17-C02G
 1.55 with sigma of 0.001
 C01V-C21
 2.5 with sigma of 0.001
 C01J-C01F
 2.5 with sigma of 0.001
 C024-C01V
 2.5 with sigma of 0.001
 C02F-C01Q
 2.5 with sigma of 0.001
 C021-C02E
 2.5 with sigma of 0.001
 C023-C01Z
 1.55 with sigma of 0.001
 C21-C024
 2.5 with sigma of 0.001
 C02A-C01K
 2.5 with sigma of 0.001
 C01Q-C11
 2.5 with sigma of 0.001
 C01Z-C00Z
 2.5 with sigma of 0.001
 C01J-C01Z
 2.5 with sigma of 0.001
 C023-C02A
 2.5 with sigma of 0.001
 C01K-C023
 2.5 with sigma of 0.001
 C00Z-C01J
 2.5 with sigma of 0.001
 C2-C25
 2.5 with sigma of 0.001
 C17-C10
 1.55 with sigma of 0.001
 C11-C16
 1.55 with sigma of 0.001
 C11-C02G
 1.55 with sigma of 0.001
 C015-C02G
 2.5 with sigma of 0.001
 C16-C015
 2.5 with sigma of 0.001
 C11-C02F
 2.5 with sigma of 0.001
 C02G-C16
 2.5 with sigma of 0.001
 C14-C02F
 2.5 with sigma of 0.001
 C10-C015
 2.5 with sigma of 0.001
 C16-C10
 2.5 with sigma of 0.001
 C20-C14
 2.5 with sigma of 0.001
 C015-C10
 2.5 with sigma of 0.001
 C02F-C20
 2.5 with sigma of 0.001
 C24-C01X
 2.5 with sigma of 0.001
 C01X-C01T
 2.5 with sigma of 0.001
 C01T-C24
 2.5 with sigma of 0.001
 C2-C01T
 1.55 with sigma of 0.001
 C62A-C01E
 1.55 with sigma of 0.001
 C19-C015 = C14A-C015 = C15-C015
 1.55 with sigma of 0.001
 C17A-C02H = C17A-C10A = C20A-C10A = C20A-C16A = C16A-C11A = C11A-C02H
 1.55 with sigma of 0.001
 C11A-C15
 2.5 with sigma of 0.001
 C19-C11A
 2.5 with sigma of 0.001
 C16A-C015
 2.5 with sigma of 0.001
 C16A-C02H
 2.5 with sigma of 0.001
 C15-C19
 2.5 with sigma of 0.001
 C02H-C015
 2.5 with sigma of 0.001
 C15-C10A
 2.94 with sigma of 0.001
 C6A-C00Z = C02B-C00Z = C02B-C01{ = C01L-C00Z = C23-C01L = C1B-C01{ = C01P-
 C01G = C6A-C01G = C7A-C01{ = C23-C01P = C7A-C01G = C23-C1B
 1.55 with sigma of 0.001
 C02B-C7A
 2.5 with sigma of 0.001
 C00Z-C01{
 2.5 with sigma of 0.001
 C6A-C02B
 2.5 with sigma of 0.001
 C01{-C01G
 2.5 with sigma of 0.001
 C7A-C6A
 2.5 with sigma of 0.001
 C01G-C00Z
 2.5 with sigma of 0.001
 C01W-C26
 2.5 with sigma of 0.001
 C1D-C1C
 2.5 with sigma of 0.001
 C1H-C01W
 2.5 with sigma of 0.001
 C012-C1D
 2.5 with sigma of 0.001
 C26-C1H
 2.5 with sigma of 0.001
 C1C-C012
 2.5 with sigma of 0.001
 C012-C1F
 2.5 with sigma of 0.001
 C1H-C1G
 2.5 with sigma of 0.001
 C1D-C012
 2.5 with sigma of 0.001
 C1F-C1D
 2.5 with sigma of 0.001
 C3A-C25A = C3A-C22A = C25A-C24A = C2A-C24A = C2A-C18A = C2A-C1I = C5-C27 = C5-
 C01Y = C25A-C01Y = C27-C22A = C22A-C18A = C5-C1I
 1.55 with sigma of 0.001
 C2A-C22A
 2.5 with sigma of 0.001
 C5-C2A
 2.5 with sigma of 0.001
 C18A-C27
 2.5 with sigma of 0.001
 C1I-C18A
 2.5 with sigma of 0.001
 C27-C1I
 2.5 with sigma of 0.001
 C5-C25A
 2.5 with sigma of 0.001
 C27-C01Y
 2.5 with sigma of 0.001
 C22A-C5
 2.5 with sigma of 0.001
 C25A-C22A
 2.5 with sigma of 0.001
 C3A-C27
 2.5 with sigma of 0.001
 C01Y-C3A
 2.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
S6 \\sim C012 \\sim C01R \\sim C01S \\sim C01V \\sim C021 \\sim C024 \\sim C026
\\sim C028 \\sim C02E \\sim C21 \\sim C26 \\sim C1C \\sim C01W \\sim C1D \\sim
C1E \\sim C21A \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
Cu7 \\sim Cu8 \\sim Cu5B: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
Cu1A \\sim Cu1B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
S3 \\sim O00W \\sim C00Z \\sim O016 \\sim C01J \\sim C01K \\sim C01Z \\sim C023
\\sim C02A \\sim O37 \\sim O00X \\sim O2 \\sim C6 \\sim C7 \\sim O37A \\sim
C01F \\sim C01O: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Cu2A \\sim Cu2 \\sim Cu2B: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
S1 \\sim C \\sim C00Y \\sim C00X \\sim C011: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
Cu1A \\sim Cu1 \\sim Cu1B: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
Cu3A \\sim Cu3: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
S4 \\sim C010 \\sim C01C \\sim C01D \\sim C01I \\sim C01U \\sim C025 \\sim C027
\\sim C1 \\sim C4 \\sim C62 \\sim C8 \\sim C0 \\sim C1A \\sim C9 \\sim C12
\\sim C62A \\sim C4A \\sim C01E \\sim C13: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C015 \\sim C01Q \\sim C02F \\sim C02G \\sim C10 \\sim C11 \\sim C14 \\sim C16
\\sim C20 \\sim C17 \\sim C14A \\sim C15 \\sim C17A \\sim C10A \\sim C20A \\sim
C11A \\sim C02H \\sim C19 \\sim C16A \\sim S8 \\sim O017 \\sim O018 \\sim O01H
\\sim O0 \\sim O01I \\sim O1: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C00Z \\sim C01F \\sim C01J \\sim C01K \\sim C01O \\sim C01Z \\sim C023 \\sim
C02A \\sim C6 \\sim C7 \\sim C01L \\sim C23 \\sim C1B \\sim C01{ \\sim C02B
\\sim C7A \\sim C01G \\sim C6A \\sim C01P \\sim S3 \\sim O00W \\sim O016 \\sim
O37A \\sim O2 \\sim O37 \\sim O00X: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
S5 \\sim C019 \\sim C01T \\sim C01X \\sim C2 \\sim C24 \\sim C25 \\sim C18
\\sim C3 \\sim C22 \\sim C5 \\sim C27 \\sim C01Y \\sim C1I \\sim C25A \\sim C3A
\\sim C22A \\sim C18A \\sim C2A \\sim C24A: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
Cu10 \\sim Cu11: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Cu11 \\sim Cu10: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Cu13 \\sim Cu20 \\sim Cu17 \\sim Cu21 \\sim Cu16: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 2A
Cu15 \\sim Cu18 \\sim Cu12 \\sim Cu21: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 2A
4. Others
 1*[Sof(Cu2B)]+1*[Sof(Cu2A)]+1*[Sof(Cu2)]=1 with esd of 0
 1*[Sof(Cu5B)]+1*[Sof(Cu5)]+1*[Sof(Cu5A)]=1 with esd of 0
 1*[Sof(Cu1B)]+1*[Sof(Cu1A)]+1*[Sof(Cu1)]=1 with esd of 0
 1*[Sof(Cu16)]+1*[Sof(Cu20)]+1*[Sof(Cu21)]+1*[Sof(Cu17)]+1*[Sof(Cu13)]=1 with
 esd of 0
 1*[Sof(Cu14)]+1*[Sof(Cu12)]+1*[Sof(Cu18)]+1*[Sof(Cu15)]=1 with esd of 0
 Sof(Cu4A)=1-FVAR(1)
 Sof(Cu4)=FVAR(1)
 Sof(Cu6)=1-FVAR(5)
 Sof(Cu6A)=FVAR(5)
 Sof(Cu3)=1-FVAR(6)
 Sof(Cu3A)=FVAR(6)
 Sof(O0)=Sof(O01I)=Sof(O1)=1-FVAR(13)
 Sof(O017)=Sof(O018)=Sof(O01H)=FVAR(13)
 Sof(O00X)=Sof(O37A)=Sof(O2)=1-FVAR(14)
 Sof(O00W)=Sof(O016)=Sof(O37)=FVAR(14)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C1A)=Sof(H1A)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(C12)=Sof(H12)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C01E)=Sof(H3)=Sof(C13)=Sof(H13A)=Sof(H13B)=1-FVAR(15)
 Sof(C01C)=Sof(H01E)=Sof(H01F)=Sof(C01D)=Sof(H01G)=Sof(C01I)=Sof(H01I)=
 Sof(H01J)=Sof(C01U)=Sof(H01W)=Sof(C025)=Sof(H02E)=Sof(H02F)=Sof(C027)=
 Sof(H02I)=Sof(H02J)=Sof(C1)=Sof(H1)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=FVAR(15)
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C17A)=
 Sof(H17C)=Sof(H17D)=Sof(C10A)=Sof(H10A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C02H)=Sof(H02S)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C16A)=Sof(H16A)=1-FVAR(16)
 Sof(C01Q)=Sof(H01P)=Sof(H01Q)=Sof(C02F)=Sof(H02P)=Sof(H02Q)=Sof(C02G)=
 Sof(H02R)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(C16)=Sof(H16)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=FVAR(16)
 Sof(C01L)=Sof(H4)=Sof(HA)=Sof(C23)=Sof(H23)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C01{)=Sof(H01{)=Sof(C02B)=Sof(H02T)=Sof(H02U)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C01G)=Sof(H5)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C01P)=Sof(H6)=Sof(HB)=1-
 FVAR(17)
 Sof(C01F)=Sof(H01H)=Sof(C01J)=Sof(H01K)=Sof(C01K)=Sof(H01L)=Sof(H01M)=
 Sof(C01O)=Sof(H01N)=Sof(H01O)=Sof(C01Z)=Sof(H01)=Sof(C023)=Sof(H02A)=Sof(H02B)=
 Sof(C02A)=Sof(H02M)=Sof(H02N)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=FVAR(17)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C1C)=Sof(H1C)=Sof(C01W)=Sof(H7)=Sof(HC)=
 Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=1-
 FVAR(18)
 Sof(C01R)=Sof(H01R)=Sof(C01S)=Sof(H01S)=Sof(H01T)=Sof(C01V)=Sof(H01X)=
 Sof(H01Y)=Sof(C021)=Sof(H021)=Sof(C024)=Sof(H02C)=Sof(H02D)=Sof(C026)=
 Sof(H02G)=Sof(H02H)=Sof(C028)=Sof(H02K)=Sof(H02L)=Sof(C02E)=Sof(H02O)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=FVAR(18)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C01Y)=Sof(H8)=Sof(HD)=Sof(C1I)=Sof(H1IA)=
 Sof(H1IB)=Sof(C25A)=Sof(H25A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C22A)=Sof(H22A)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C2A)=Sof(H2A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 1-FVAR(19)
 Sof(C019)=Sof(H01C)=Sof(H01D)=Sof(C01T)=Sof(H01U)=Sof(H01V)=Sof(C01X)=
 Sof(H01Z)=Sof(H)=Sof(C2)=Sof(H2)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C22)=
 Sof(H22)=FVAR(19)
 Fixed Sof: Cu8(0.3333) Cu7(0.3333) Cu9(0.3333) Cu10(0.16667) Cu11(0.1667)
 Fixed X: C1E(0.38992)
 Fixed Y: C1E(0.79127)
 Fixed Z: C1E(0.56754)
5.a Ternary CH refined with riding coordinates:
 C00X(H00X), C01D(H01G), C01F(H01H), C01J(H01K), C01R(H01R), C01U(H01W),
 C01Z(H01), C021(H021), C02E(H02O), C02G(H02R), C10(H10), C16(H16), C1(H1),
 C2(H2), C25(H25), C22(H22), C1A(H1A), C12(H12), C01E(H3), C10A(H10A),
 C02H(H02S), C16A(H16A), C23(H23), C01{(H01{), C01G(H5), C1C(H1C), C1D(H1D),
 C1F(H1F), C25A(H25A), C22A(H22A), C2A(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C011(H01A,H01B), C019(H01C,H01D), C01C(H01E,H01F), C01I(H01I,
 H01J), C01K(H01L,H01M), C01O(H01N,H01O), C01Q(H01P,H01Q), C01S(H01S,H01T),
 C01T(H01U,H01V), C01V(H01X,H01Y), C01X(H01Z,H), C023(H02A,H02B), C024(H02C,
 H02D), C025(H02E,H02F), C026(H02G,H02H), C027(H02I,H02J), C028(H02K,H02L),
 C02A(H02M,H02N), C02F(H02P,H02Q), C11(H11A,H11B), C14(H14A,H14B), C20(H20A,
 H20B), C17(H17A,H17B), C21(H21A,H21B), C24(H24A,H24B), C18(H18A,H18B), C3(H3A,
 H3B), C4(H4A,H4B), C62(H62A,H62B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C0(H0A,H0B), C9(H9A,H9B), C62A(H62C,H62D), C4A(H4AA,H4AB), C13(H13A,H13B),
 C14A(H14C,H14D), C15(H15A,H15B), C17A(H17C,H17D), C20A(H20C,H20D), C11A(H11C,
 H11D), C19(H19A,H19B), C01L(H4,HA), C1B(H1BA,H1BB), C02B(H02T,H02U), C7A(H7AA,
 H7AB), C6A(H6AA,H6AB), C01P(H6,HB), C26(H26A,H26B), C01W(H7,HC), C1E(H1EA,
 H1EB), C21A(H21C,H21D), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C27(H27A,H27B),
 C01Y(H8,HD), C1I(H1IA,H1IB), C3A(H3AA,H3AB), C18A(H18C,H18D), C24A(H24C,H24D)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              77585
_shelx_fab_checksum              16255
_olex2_submission_special_instructions 'No special instructions were received'