A chloride-doped silver-sulfide cluster [Ag<sub>148</sub>S<sub>26</sub>Cl<sub>30</sub>(CCBu<sup><i>t</i></sup>)<sub>60</sub>]<sup>6+</sup>: hierarchical assembly, enhanced luminescence and cytotoxicity to cancer cells.
Jiang, Zhan-Guo; Wu, Wei-Hong; Jin, Bo-Xing; Zeng, Hui-Min; Jin, Zhi-Gang; Zhan, Cai-Hong; Nanoscale 14 (2022) 1971–1977; doi:10.1039/d1nr07170j

data_1566104
_publ_section_title
;
 A chloride-doped silver-sulfide cluster
 [Ag<sub>148</sub>S<sub>26</sub>Cl<sub>30</sub>(C&#xE002;CBu<sup><i>t</i></sup>)<sub>60</sub>]<sup>6+</sup>:
 hierarchical assembly, enhanced luminescence and cytotoxicity to cancer
 cells.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              1971
_journal_page_last               1977
_journal_paper_doi               10.1039/d1nr07170j
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         '2(C360 H540 Ag148 S56), 12(F6 Sb)'
_chemical_formula_sum            'C720 H1080 Ag296 F72 S112 Sb12'
_chemical_formula_weight         48085.02
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2021-10-18 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.954(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   46.413(11)
_cell_length_b                   27.613(7)
_cell_length_c                   47.653(10)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.26
_cell_volume                     57761(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.01
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            192380
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.865
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.1640
_exptl_absorpt_correction_T_min  0.0892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.5439.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_description       block
_exptl_crystal_F_000             44728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.001
_refine_diff_density_min         -3.627
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5586
_refine_ls_number_reflns         79016
_refine_ls_number_restraints     7224
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+3228.1516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40586
_reflns_number_total             79016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr07170j2.cif
_cod_data_source_block           j_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1566103--1566104.cif.'
_cod_original_cell_volume        57760(23)
_cod_database_code               1566104
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.498
_shelx_estimated_absorpt_t_min   0.411
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2X-C2Z = C2X-C30
 1.55 with sigma of 0.02
 C3N-C3P = C3N-C3Q
 1.55 with sigma of 0.02
 C45-C46 = C46-C47
 1.54 with sigma of 0.02
 Sb5-F1G = Sb5-F1I
 1.8 with sigma of 0.02
 Sb4-F1B = Sb4-F1D
 1.8 with sigma of 0.02
 C28-C2A = C2A-C2B
 1.54 with sigma of 0.02
 Sb5-F3 = Sb5-F1F = Sb5-F1H = Sb5-F1J
 1.8 with sigma of 0.02
 C1I-C1K = C1I-C1L
 1.55 with sigma of 0.02
 C37-C39 = C37-C3A
 1.55 with sigma of 0.02
 Sb4-F18 = Sb4-F19 = Sb4-F1C = Sb4-F1E
 1.8 with sigma of 0.02
 C1N-C1P = C1N-C1Q
 1.55 with sigma of 0.02
 C1S-C1U = C1S-C1V
 1.55 with sigma of 0.02
 C20-C21 = C21-C22
 1.54 with sigma of 0.02
 C13-C18 = C13-C1A
 1.55 with sigma of 0.02
 C3M-C3N = C3N-C3O
 1.54 with sigma of 0.02
 C1W-C1Y = C1W-C1Z
 1.55 with sigma of 0.02
 C21-C24 = C21-C27
 1.55 with sigma of 0.02
 C2A-C2C = C2A-C2D
 1.55 with sigma of 0.02
 C1C-C1E = C1C-C1G
 1.55 with sigma of 0.02
 C1R-C1S = C1S-C1T
 1.54 with sigma of 0.02
 C2F-C2H = C2F-C2I
 1.55 with sigma of 0.02
 C2E-C2F = C2F-C2G
 1.54 with sigma of 0.02
 C8-C13 = C13-C17
 1.54 with sigma of 0.02
 C1B-C1C = C1C-C1D
 1.54 with sigma of 0.02
 C1H-C1I = C1I-C1J
 1.54 with sigma of 0.02
 C19-C1W = C1W-C1X
 1.54 with sigma of 0.02
 C1M-C1N = C1N-C1O
 1.54 with sigma of 0.02
 C2S-C2U = C2S-C2V
 1.55 with sigma of 0.02
 C2W-C2X = C2X-C2Y
 1.54 with sigma of 0.02
 C31-C37 = C37-C38
 1.54 with sigma of 0.02
 C12-C2J = C2J-C2K
 1.54 with sigma of 0.02
 C2J-C2L = C2J-C2M
 1.55 with sigma of 0.02
 C2N-C2O = C2O-C2P
 1.54 with sigma of 0.02
 C2O-C2Q = C2O-C2R
 1.55 with sigma of 0.02
 C1F-C2S = C2S-C2T
 1.54 with sigma of 0.02
 C10-C3B = C10-C3C
 1.55 with sigma of 0.02
 C9-C10 = C10-C25
 1.54 with sigma of 0.02
 C3S-C3U = C3S-C3V
 1.55 with sigma of 0.02
 C3X-C3Z = C3X-C40
 1.55 with sigma of 0.02
 C41-C43 = C41-C44
 1.55 with sigma of 0.02
 C3D-C3E = C3E-C3F
 1.54 with sigma of 0.02
 C3E-C3G = C3E-C3H
 1.55 with sigma of 0.02
 C33-C3I = C3I-C3J
 1.54 with sigma of 0.02
 C3I-C3K = C3I-C3L
 1.55 with sigma of 0.02
 C3W-C3X = C3X-C3Y
 1.54 with sigma of 0.02
 C36-C41 = C41-C42
 1.54 with sigma of 0.02
 C3R-C3S = C3S-C3T
 1.54 with sigma of 0.02
 C46-C48 = C46-C49
 1.55 with sigma of 0.02
 C269-C275
 1.3 with sigma of 0.02
 C20-C0D5
 1.3 with sigma of 0.02
 C142-C171
 1.3 with sigma of 0.02
 C08V-C0A0
 1.3 with sigma of 0.02
 C49-C0CC
 1.3 with sigma of 0.02
 C7-C8
 1.3 with sigma of 0.02
 C0C0-C247
 1.3 with sigma of 0.02
 C3M-C3P = C3M-C3Q
 2.52 with sigma of 0.04
 C28-C2B
 2.56 with sigma of 0.04
 C45-C47
 2.56 with sigma of 0.04
 C2W-C2Z = C2W-C30
 2.52 with sigma of 0.04
 C31-C39 = C31-C3A
 2.52 with sigma of 0.04
 C1M-C1P = C1M-C1Q
 2.52 with sigma of 0.04
 C1H-C1K = C1H-C1L
 2.52 with sigma of 0.04
 C20-C22
 2.56 with sigma of 0.04
 C1R-C1U = C1R-C1V
 2.52 with sigma of 0.04
 C3M-C3O
 2.56 with sigma of 0.04
 C8-C18 = C8-C1A
 2.52 with sigma of 0.04
 C2E-C2H = C2E-C2I
 2.52 with sigma of 0.04
 C20-C24 = C20-C27
 2.52 with sigma of 0.04
 C19-C1Y = C19-C1Z
 2.52 with sigma of 0.04
 C28-C2C = C28-C2D
 2.52 with sigma of 0.04
 C1M-C1O
 2.56 with sigma of 0.04
 C1R-C1T
 2.56 with sigma of 0.04
 C19-C1X
 2.56 with sigma of 0.04
 C2E-C2G
 2.56 with sigma of 0.04
 C8-C17
 2.56 with sigma of 0.04
 C1B-C1E = C1B-C1G
 2.52 with sigma of 0.04
 C1H-C1J
 2.56 with sigma of 0.04
 C1B-C1D
 2.56 with sigma of 0.04
 C1F-C2T
 2.56 with sigma of 0.04
 C1F-C2U = C1F-C2V
 2.52 with sigma of 0.04
 C31-C38
 2.56 with sigma of 0.04
 C2W-C2Y
 2.56 with sigma of 0.04
 C12-C2K
 2.56 with sigma of 0.04
 C12-C2L = C12-C2M
 2.52 with sigma of 0.04
 C2N-C2P
 2.56 with sigma of 0.04
 C2N-C2Q = C2N-C2R
 2.52 with sigma of 0.04
 C9-C3B = C9-C3C
 2.52 with sigma of 0.04
 C9-C25
 2.56 with sigma of 0.04
 C3D-C3F
 2.56 with sigma of 0.04
 C3D-C3G = C3D-C3H
 2.52 with sigma of 0.04
 C33-C3J
 2.56 with sigma of 0.04
 C33-C3K = C33-C3L
 2.52 with sigma of 0.04
 C3R-C3T
 2.56 with sigma of 0.04
 C3R-C3U = C3R-C3V
 2.52 with sigma of 0.04
 C3W-C3Y
 2.56 with sigma of 0.04
 C3W-C3Z = C3W-C40
 2.52 with sigma of 0.04
 C36-C42
 2.56 with sigma of 0.04
 C36-C43 = C36-C44
 2.52 with sigma of 0.04
 C45-C48 = C45-C49
 2.52 with sigma of 0.04
 C47-C48 \\sim C47-C49 \\sim C48-C49
 with sigma of 0.04
 C3N-C3O \\sim C3N-C3P \\sim C3N-C3Q \\sim C3N-C3M
 with sigma of 0.02
 Ag43-Ag3 \\sim Ag45-Ag3
 with sigma of 0.02
 C3M-C3O \\sim C3M-C3P \\sim C3M-C3Q
 with sigma of 0.04
 C45-C47 \\sim C45-C48 \\sim C45-C49
 with sigma of 0.04
 C3O-C3P \\sim C3O-C3Q \\sim C3P-C3Q
 with sigma of 0.04
 C6-C3 \\sim C6-C1
 with sigma of 0.02
 C46-C47 \\sim C46-C48 \\sim C46-C49 \\sim C46-C45
 with sigma of 0.02
 C2X-C2Y \\sim C2X-C2Z \\sim C2X-C30 \\sim C2X-C2W
 with sigma of 0.02
 C2W-C2Y \\sim C2W-C2Z \\sim C2W-C30
 with sigma of 0.04
 Sb4-F18 \\sim Sb4-F19 \\sim Sb4-F1B \\sim Sb4-F1C \\sim Sb4-F1D \\sim Sb4-F1E
 with sigma of 0.02
 C2Y-C2Z \\sim C2Y-C30 \\sim C2Z-C30
 with sigma of 0.04
 C2A-C2B \\sim C2A-C2C \\sim C2A-C2D \\sim C2A-C28
 with sigma of 0.02
 C2B-C2C \\sim C2B-C2D \\sim C2C-C2D
 with sigma of 0.04
 F18-F19 \\sim F18-F1B \\sim F18-F1C \\sim F18-F1D \\sim F19-F1B \\sim F19-F1D
\\sim F19-F1E \\sim F1B-F1C
 \\sim F1B-F1E \\sim F1C-F1D \\sim F1C-F1E \\sim F1D-F1E
 with sigma of 0.04
 C28-C2B \\sim C28-C2C \\sim C28-C2D
 with sigma of 0.04
 F3-F1F \\sim F3-F1G \\sim F3-F1H \\sim F3-F1I \\sim F1F-F1G \\sim F1F-F1I
\\sim F1F-F1J \\sim F1G-F1H ~
 F1G-F1J \\sim F1H-F1I \\sim F1H-F1J \\sim F1I-F1J
 with sigma of 0.04
 C38-C39 \\sim C38-C3A \\sim C39-C3A
 with sigma of 0.04
 Ag3W-S5W \\sim Ag3X-S5W
 with sigma of 0.02
 C31-C38 \\sim C31-C39 \\sim C31-C3A
 with sigma of 0.04
 C37-C38 \\sim C37-C39 \\sim C37-C3A \\sim C37-C31
 with sigma of 0.02
 Sb5-F3 \\sim Sb5-F1F \\sim Sb5-F1G \\sim Sb5-F1H \\sim Sb5-F1I \\sim Sb5-F1J
 with sigma of 0.02
 C1N-C1O \\sim C1N-C1P \\sim C1N-C1Q \\sim C1N-C1M
 with sigma of 0.02
 C21-C22 \\sim C21-C24 \\sim C21-C27 \\sim C21-C20
 with sigma of 0.02
 C1O-C1P \\sim C1O-C1Q \\sim C1P-C1Q
 with sigma of 0.04
 C1M-C1O \\sim C1M-C1P \\sim C1M-C1Q
 with sigma of 0.04
 C22-C24 \\sim C22-C27 \\sim C24-C27
 with sigma of 0.04
 C13-C17 \\sim C13-C18 \\sim C13-C1A \\sim C13-C8
 with sigma of 0.02
 C20-C22 \\sim C20-C24 \\sim C20-C27
 with sigma of 0.04
 C1I-C1J \\sim C1I-C1K \\sim C1I-C1L \\sim C1I-C1H
 with sigma of 0.02
 C1J-C1K \\sim C1J-C1L \\sim C1K-C1L
 with sigma of 0.04
 C1H-C1J \\sim C1H-C1K \\sim C1H-C1L
 with sigma of 0.04
 Ag3W-S5J \\sim Ag3X-S5J
 with sigma of 0.02
 C1S-C1T \\sim C1S-C1U \\sim C1S-C1V \\sim C1S-C1R
 with sigma of 0.02
 C1T-C1U \\sim C1T-C1V \\sim C1U-C1V
 with sigma of 0.04
 Ag27-S4N \\sim Ag42-S4N
 with sigma of 0.02
 C1R-C1T \\sim C1R-C1U \\sim C1R-C1V
 with sigma of 0.04
 C17-C18 \\sim C17-C1A \\sim C18-C1A
 with sigma of 0.04
 C8-C17 \\sim C8-C18 \\sim C8-C1A
 with sigma of 0.04
 Ag6-Ag2X \\sim Ag3E-Ag2X
 with sigma of 0.02
 Ag3G-S5A \\sim Ag7-S5A
 with sigma of 0.02
 F075-F28 \\sim F075-F36 \\sim F075-F47 \\sim F28-F47 \\sim F28-F127 \\sim
F36-F47 \\sim F36-F127 ~
 F47-F127
 with sigma of 0.04
 Sb3Q-F075 \\sim Sb3Q-F28 \\sim Sb3Q-F36 \\sim Sb3Q-F47 \\sim Sb3Q-F127
 with sigma of 0.02
 Ag8-S4D \\sim Ag3N-S4D
 with sigma of 0.02
 F075-F28 \\sim F075-F36 \\sim F075-F47 \\sim F075-F8 \\sim F28-F47 \\sim
F28-F127 \\sim F28-F8 \\sim F36-
 F47 \\sim F36-F127 \\sim F36-F8 \\sim F47-F127 \\sim F127-F8
 with sigma of 0.04
 Sb3Q-F075 \\sim Sb3Q-F28 \\sim Sb3Q-F36 \\sim Sb3Q-F47 \\sim Sb3Q-F127 \\sim
Sb3Q-F8
 with sigma of 0.02
 C1D-C1E \\sim C1D-C1G \\sim C1E-C1G
 with sigma of 0.04
 C1W-C1X \\sim C1W-C1Y \\sim C1W-C1Z \\sim C1W-C19
 with sigma of 0.02
 C19-C1X \\sim C19-C1Y \\sim C19-C1Z
 with sigma of 0.04
 C1C-C1D \\sim C1C-C1E \\sim C1C-C1G \\sim C1C-C1B
 with sigma of 0.02
 C1B-C1D \\sim C1B-C1E \\sim C1B-C1G
 with sigma of 0.04
 C1X-C1Y \\sim C1X-C1Z \\sim C1Y-C1Z
 with sigma of 0.04
 C2F-C2G \\sim C2F-C2H \\sim C2F-C2I \\sim C2F-C2E
 with sigma of 0.02
 C2G-C2H \\sim C2G-C2I \\sim C2H-C2I
 with sigma of 0.04
 C2E-C2G \\sim C2E-C2H \\sim C2E-C2I
 with sigma of 0.04
 C2K-C2L \\sim C2K-C2M \\sim C2L-C2M
 with sigma of 0.04
 C2T-C2U \\sim C2T-C2V \\sim C2U-C2V
 with sigma of 0.04
 C2J-C2K \\sim C2J-C2L \\sim C2J-C2M \\sim C2J-C12
 with sigma of 0.02
 C2P-C2Q \\sim C2P-C2R \\sim C2Q-C2R
 with sigma of 0.04
 C2N-C2P \\sim C2N-C2Q \\sim C2N-C2R
 with sigma of 0.04
 C2S-C2T \\sim C2S-C2U \\sim C2S-C2V \\sim C2S-C1F
 with sigma of 0.02
 C1F-C2T \\sim C1F-C2U \\sim C1F-C2V
 with sigma of 0.04
 C12-C2K \\sim C12-C2L \\sim C12-C2M
 with sigma of 0.04
 C2O-C2P \\sim C2O-C2Q \\sim C2O-C2R \\sim C2O-C2N
 with sigma of 0.02
 C25-C3B \\sim C25-C3C \\sim C3B-C3C
 with sigma of 0.04
 C10-C25 \\sim C10-C3B \\sim C10-C3C \\sim C10-C9
 with sigma of 0.02
 C9-C25 \\sim C9-C3B \\sim C9-C3C
 with sigma of 0.04
 C3S-C3T \\sim C3S-C3U \\sim C3S-C3V \\sim C3S-C3R
 with sigma of 0.02
 C3T-C3U \\sim C3T-C3V \\sim C3U-C3V
 with sigma of 0.04
 C3R-C3T \\sim C3R-C3U \\sim C3R-C3V
 with sigma of 0.04
 C3X-C3Y \\sim C3X-C3Z \\sim C3X-C40 \\sim C3X-C3W
 with sigma of 0.02
 C3D-C3F \\sim C3D-C3G \\sim C3D-C3H
 with sigma of 0.04
 C3Y-C3Z \\sim C3Y-C40 \\sim C3Z-C40
 with sigma of 0.04
 C3W-C3Y \\sim C3W-C3Z \\sim C3W-C40
 with sigma of 0.04
 C41-C42 \\sim C41-C43 \\sim C41-C44 \\sim C41-C36
 with sigma of 0.02
 C42-C43 \\sim C42-C44 \\sim C43-C44
 with sigma of 0.04
 C3E-C3F \\sim C3E-C3G \\sim C3E-C3H \\sim C3E-C3D
 with sigma of 0.02
 C3J-C3K \\sim C3J-C3L \\sim C3K-C3L
 with sigma of 0.04
 C36-C42 \\sim C36-C43 \\sim C36-C44
 with sigma of 0.04
 C3F-C3G \\sim C3F-C3H \\sim C3G-C3H
 with sigma of 0.04
 C3I-C3J \\sim C3I-C3K \\sim C3I-C3L \\sim C3I-C33
 with sigma of 0.02
 C33-C3J \\sim C33-C3K \\sim C33-C3L
 with sigma of 0.04
 Ag2W-S4S \\sim Ag5-S4S
 with sigma of 0.02
 Ag41-Ag2W \\sim Ag9-Ag5
 with sigma of 0.02
3. Rigid bond restraints
 Ag3X, Ag3W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C063 \\sim C066 \\sim C068 \\sim C06B \\sim C06D \\sim C06G \\sim C06J \\sim
C06K \\sim C06P \\sim C06S \\sim C06Z \\sim C072 \\sim C073 \\sim C076 \\sim
C077 \\sim C079 \\sim C07A \\sim C07D \\sim C07F \\sim C07G \\sim C07H \\sim
C07K \\sim C07P \\sim C07S \\sim C07T \\sim C07Y \\sim C086 \\sim C087 \\sim
C089 \\sim C08B \\sim C08D \\sim C08E \\sim C08F \\sim C08G \\sim C08I \\sim
C08J \\sim C08K \\sim C08M \\sim C08N \\sim C08O \\sim C08P \\sim C08Q \\sim
C08R \\sim C08S \\sim C08T \\sim C08V \\sim C08W \\sim C08Y \\sim C090 \\sim
C091 \\sim C093 \\sim C094 \\sim C096 \\sim C097 \\sim C09D \\sim C09F \\sim
C09I \\sim C09K \\sim C09Q \\sim C09R \\sim C09S \\sim C09U \\sim C09V \\sim
C09Z \\sim C0A0 \\sim C0A2 \\sim C0A3 \\sim C0A4 \\sim C0A7 \\sim C0A8 \\sim
C0A9 \\sim C0AB \\sim C0AE \\sim C0AJ \\sim C0AK \\sim C0AL \\sim C0AP \\sim
C0AR \\sim C0AU \\sim C0AV \\sim C0AW \\sim C0AZ \\sim C0B0 \\sim C0B1 \\sim
C0B3 \\sim C0B4 \\sim C0B6 \\sim C0BA \\sim C0BC \\sim C0BH \\sim C0BI \\sim
C0BJ \\sim C0BN \\sim C0BP \\sim C0BR \\sim C0BU \\sim C0BZ \\sim C0C0 \\sim
C0C4 \\sim C0C6 \\sim C0CC \\sim C0CF \\sim C0CG \\sim C0CI \\sim C0CJ \\sim
C0CR \\sim C0CT \\sim C0D3 \\sim C0D5 \\sim C90 \\sim C108 \\sim C113 \\sim
C127 \\sim C140 \\sim C142 \\sim C149 \\sim C151 \\sim C165 \\sim C171 \\sim
C175 \\sim C178 \\sim C181 \\sim C183 \\sim C184 \\sim C186 \\sim C192 \\sim
C213 \\sim C217 \\sim C219 \\sim C220 \\sim C221 \\sim C223 \\sim C226 \\sim
C231 \\sim C233 \\sim C234 \\sim C238 \\sim C240 \\sim C244 \\sim C247 \\sim
C249 \\sim C250 \\sim C251 \\sim C255 \\sim C257 \\sim C262 \\sim C268 \\sim
C269 \\sim C270 \\sim C275 \\sim C276 \\sim C277 \\sim C290 \\sim C291 \\sim
C294 \\sim C296 \\sim C297 \\sim C298 \\sim C302 \\sim C305 \\sim C306 \\sim
C307 \\sim C309 \\sim C310 \\sim C312 \\sim C314 \\sim C315 \\sim C322 \\sim
C325 \\sim C328 \\sim C330 \\sim C335 \\sim C338 \\sim C341 \\sim C343 \\sim
C348 \\sim C358 \\sim C360 \\sim C361 \\sim C362 \\sim C364 \\sim C366 \\sim
C368 \\sim C370 \\sim C372 \\sim C373 \\sim C374 \\sim C382 \\sim C384 \\sim
C391 \\sim C393 \\sim C396 \\sim C397 \\sim C399 \\sim C403 \\sim C404 \\sim
C407 \\sim C409 \\sim C412 \\sim C413 \\sim C415 \\sim C416 \\sim C429 \\sim
C433 \\sim C438 \\sim C449 \\sim C451 \\sim C454 \\sim C458 \\sim C464 \\sim
C485 \\sim C488 \\sim C499 \\sim C501 \\sim C507 \\sim C508 \\sim C511 \\sim
C514 \\sim C526 \\sim C532 \\sim C537 \\sim C538 \\sim C545 \\sim C556 \\sim
C562 \\sim C595 \\sim C621 \\sim C686 \\sim C703 \\sim C734 \\sim C23 \\sim C26
\\sim C29 \\sim C34 \\sim C2 \\sim C5 \\sim C59 \\sim C103 \\sim C4 \\sim C11
\\sim C1 \\sim C3 \\sim C6 \\sim C14 \\sim C15 \\sim C32 \\sim C16 \\sim C96
\\sim C35 \\sim C7 \\sim C8 \\sim C13 \\sim C17 \\sim C18 \\sim C1A \\sim C1B
\\sim C1C \\sim C1D \\sim C1E \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K
\\sim C1L \\sim C1M \\sim C1N \\sim C1O \\sim C1P \\sim C1Q \\sim C1R \\sim C1S
\\sim C1T \\sim C1U \\sim C1V \\sim C19 \\sim C1W \\sim C1X \\sim C1Y \\sim C1Z
\\sim C20 \\sim C21 \\sim C22 \\sim C24 \\sim C27 \\sim C28 \\sim C2A \\sim C2B
\\sim C2C \\sim C2D \\sim C2E \\sim C2F \\sim C2G \\sim C2H \\sim C2I \\sim C12
\\sim C2J \\sim C2K \\sim C2L \\sim C2M \\sim C2N \\sim C2O \\sim C2P \\sim C2Q
\\sim C2R \\sim C1F \\sim C2S \\sim C2T \\sim C2U \\sim C2V \\sim C2W \\sim C2X
\\sim C2Y \\sim C2Z \\sim C30 \\sim C31 \\sim C37 \\sim C38 \\sim C39 \\sim C3A
\\sim C9 \\sim C10 \\sim C25 \\sim C3B \\sim C3C \\sim C3D \\sim C3E \\sim C3F
\\sim C3G \\sim C3H \\sim C33 \\sim C3I \\sim C3J \\sim C3K \\sim C3L \\sim C3M
\\sim C3N \\sim C3O \\sim C3P \\sim C3Q \\sim C3R \\sim C3S \\sim C3T \\sim C3U
\\sim C3V \\sim C3W \\sim C3X \\sim C3Y \\sim C3Z \\sim C40 \\sim C36 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49: within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
3.8A
C3M \\sim C3N \\sim C3O \\sim C3P \\sim C3Q: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2W \\sim C2X \\sim C2Y \\sim C2Z \\sim C30: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C28 \\sim C2A \\sim C2B \\sim C2C \\sim C2D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C31 \\sim C37 \\sim C38 \\sim C39 \\sim C3A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Ag45 \\sim Ag43: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Sb5 \\sim F3 \\sim F1F \\sim F1G \\sim F1H \\sim F1I \\sim F1J: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Sb4 \\sim F18 \\sim F19 \\sim F1B \\sim F1C \\sim F1D \\sim F1E: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C20 \\sim C21 \\sim C22 \\sim C24 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1M \\sim C1N \\sim C1O \\sim C1P \\sim C1Q: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C8 \\sim C13 \\sim C17 \\sim C18 \\sim C1A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1R \\sim C1S \\sim C1T \\sim C1U \\sim C1V: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Ag3X \\sim Ag3W: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Ag27 \\sim Ag42: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1G: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2E \\sim C2F \\sim C2G \\sim C2H \\sim C2I: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C19 \\sim C1W \\sim C1X \\sim C1Y \\sim C1Z: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1F \\sim C2S \\sim C2T \\sim C2U \\sim C2V: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2N \\sim C2O \\sim C2P \\sim C2Q \\sim C2R: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C12 \\sim C2J \\sim C2K \\sim C2L \\sim C2M: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C25 \\sim C3B \\sim C3C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C3W \\sim C3X \\sim C3Y \\sim C3Z \\sim C40: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C3D \\sim C3E \\sim C3F \\sim C3G \\sim C3H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C33 \\sim C3I \\sim C3J \\sim C3K \\sim C3L: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C3R \\sim C3S \\sim C3T \\sim C3U \\sim C3V: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C36 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C08E \\sim C2V \\sim C2S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C5 \\sim C2 \\sim C063: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C275 \\sim C269 \\sim C526 \\sim C537 \\sim C08W \\sim C621: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C221 \\sim C073 \\sim C0B3: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(Sb3X) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C073) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Ag03) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C0A0) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C3M, C3N, C3O, C3P, C3Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2W, C2X, C2Y, C2Z, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag3M, Ag45, Ag3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, C2A, C2B, C2C, C2D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag3M, Ag43, Ag3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Sb5, F3, F1F, F1G, F1H, F1I, F1J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C37, C38, C39, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag93, Ag3, Ag3M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1M, C1N, C1O, C1P, C1Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb4, F18, F19, F1B, F1C, F1D, F1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S5W, Ag3W, S5J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S4N, Ag42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5W, Ag3X, S5J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1H, C1I, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C22, C24, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4Z, Ag2W, S4S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S4N, Ag27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8, C13, C17, C18, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1R, C1S, C1T, C1U, C1V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb3X, F, F1, F2, F11, F32, F64, Sb1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S4Z, S4S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5W, Ag3I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5W, Ag5G, Ag37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5W, Ag5F, Ag3I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Sb1, Sb3X, F, F1, F2, F11, F32, F64, F2A, F64A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F64A, Sb3X, F, F1, F2, F11, F32, F64, Sb1, F2A, FA, F1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag2X, Ag6, S5K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag2X, Ag3E, S5K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag33, Ag, S5D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag33, Ag31, S5D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5A, Ag7, Ag12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5A, Ag3G, Ag0K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Sb3Q, F075, F28, F36, F47, F127
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag0P, Ag8, Ag20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag0P, Ag3N, Ag20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag35, Ag4A, S5I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag3I, Ag4, S5I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag05, Ag9, Ag0N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S4Y, Ag41, Ag1J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Sb3Q, F075, F28, F36, F47, F127, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1B, C1C, C1D, C1E, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C1W, C1X, C1Y, C1Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2E, C2F, C2G, C2H, C2I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2N, C2O, C2P, C2Q, C2R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1F, C2S, C2T, C2U, C2V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C2J, C2K, C2L, C2M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C25, C3B, C3C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3W, C3X, C3Y, C3Z, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3D, C3E, C3F, C3G, C3H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C3I, C3J, C3K, C3L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3R, C3S, C3T, C3U, C3V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag41, Ag2W, S4S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag41, Ag5, S4S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag2M, Ag3, Ag35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag2M, Ag44, Ag35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 1*[Sof(Ag45)]+1*[Sof(Ag43)]+1*[Sof(Ag93)]=1 with esd of 0.000001
 Sof(Ag3X)=1-FVAR(1)
 Sof(Ag3W)=FVAR(1)
 Sof(Sb1)=1-FVAR(2)
 Sof(Sb3X)=FVAR(2)
 Sof(Ag5G)=1-FVAR(3)
 Sof(Ag5F)=FVAR(3)
 Sof(F2A)=1-FVAR(4)
 Sof(F2)=FVAR(4)
 Sof(F64A)=1-FVAR(5)
 Sof(F64)=FVAR(5)
 Sof(FA)=1-FVAR(6)
 Sof(F)=FVAR(6)
 Sof(F1A)=1-FVAR(7)
 Sof(F1)=FVAR(7)
 Sof(Ag)=1-FVAR(8)
 Sof(Ag31)=FVAR(8)
 Sof(Ag6)=1-FVAR(9)
 Sof(Ag3E)=FVAR(9)
 Sof(Ag7)=1-FVAR(10)
 Sof(Ag3G)=FVAR(10)
 Sof(Ag8)=1-FVAR(11)
 Sof(Ag3N)=FVAR(11)
 Sof(Ag4A)=1-FVAR(12)
 Sof(Ag4)=FVAR(12)
 Sof(Ag9)=1-FVAR(13)
 Sof(Ag41)=FVAR(13)
 Sof(Ag42)=1-FVAR(14)
 Sof(Ag27)=FVAR(14)
 Sof(Ag5)=1-FVAR(15)
 Sof(Ag2W)=FVAR(15)
 Sof(Ag44)=1-FVAR(19)
 Sof(Ag3)=FVAR(19)
7.a Riding coordinates:
 C412(H41A,H41B,H41C), C451(H45A,H45B,H45C), C488(H48D,H48E,H48F), C511(H51A,
 H51B,H51C), C545(H54A,H54B,H54C), C703(H70A,H70B,H70C), C1(H1A,H1B,H1C),
 C32(H32D,H32E,H32F), C18(H18A,H18B,H18C), C1L(H1LA,H1LB,H1LC), C1Q(H1QA,H1QB,
 H1QC), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C22(H22A,H22B,H22C), C2B(H2BA,
 H2BB,H2BC), C30(H30M,H30N,H30O), C39(H39G,H39H,H39I), C3M(H3MA,H3MB,H3MC),
 C3P(H3PA,H3PB,H3PC), C47(H47A,H47B,H47C)
7.b Idealised Me refined as rotating group:
 C06B(H06A,H06B,H06C), C06G(H06D,H06E,H06F), C06J(H06G,H06H,H06I), C06P(H06J,
 H06K,H06L), C077(H07A,H07B,H07C), C079(H07G,H07H,H07I), C07S(H07D,H07E,H07F),
 C07T(H07J,H07K,H07L), C087(H08G,H08H,H08I), C089(H08J,H08K,H08L), C08M(H08M,
 H08N,H08O), C08O(H08P,H08Q,H08R), C08P(H08A,H08B,H08C), C08W(H08D,H08E,H08F),
 C093(H09D,H09E,H09F), C094(H09G,H09H,H09I), C09K(H09J,H09K,H09L), C09Q(H09M,
 H09N,H09O), C09S(H09P,H09Q,H09R), C09U(H09A,H09B,H09C), C09Z(H09S,H09T,H09U),
 C0A2(H0AA,H0AB,H0AC), C0A3(H0AJ,H0AK,H0AL), C0A7(H0AM,H0AN,H0AO), C0AP(H0AD,
 H0AE,H0AF), C0AR(H0AG,H0AH,H0AI), C0AV(H0AP,H0AQ,H0AR), C0B0(H0BA,H0BB,H0BC),
 C0B1(H0BD,H0BE,H0BF), C0B6(H0BG,H0BH,H0BI), C0BA(H0BJ,H0BK,H0BL), C0BI(H0BP,
 H0BQ,H0BR), C0BN(H0BS,H0BT,H0BU), C0BP(H0BV,H0BW,H0BX), C0BR(H0BY,H,HA),
 C0BU(H0BM,H0BN,H0BO), C0C4(H0CA,H0CB,H0CC), C0CR(H0CD,H0CE,H0CF), C0CT(H0CG,
 H0CH,H0CI), C213(H21A,H21B,H21C), C234(H23D,H23E,H23F), C238(H23A,H23B,H23C),
 C250(H25D,H25E,H25F), C251(H25G,H25H,H25I), C257(H25A,H25B,H25C), C262(H26A,
 H26B,H26C), C277(H27A,H27B,H27C), C290(H29A,H29B,H29C), C291(H29D,H29E,H29F),
 C294(H29G,H29H,H29I), C297(H29J,H29K,H29L), C302(H30A,H30B,H30C), C305(H30G,
 H30H,H30I), C306(H30D,H30E,H30F), C307(H30J,H30K,H30L), C314(H31A,H31B,H31C),
 C315(H31D,H31E,H31F), C325(H32A,H32B,H32C), C330(H33A,H33B,H33C), C335(H33D,
 H33E,H33F), C338(H33G,H33H,H33I), C341(H34G,H34H,H34I), C343(H34A,H34B,H34C),
 C358(H35A,H35B,H35C), C361(H36D,H36E,H36F), C362(H36G,H36H,H36I), C364(H36A,
 H36B,H36C), C368(H36J,H36K,H36L), C370(H37G,H37H,H37I), C372(H37A,H37B,H37C),
 C373(H37D,H37E,H37F), C374(H37J,H37K,H37L), C382(H38A,H38B,H38C), C384(H38D,
 H38E,H38F), C391(H39J,H39K,H39L), C396(H39A,H39B,H39C), C397(H39M,H39N,H39O),
 C399(H39D,H39E,H39F), C403(H40D,H40E,H40F), C404(H40A,H40B,H40C), C413(H41G,
 H41H,H41I), C415(H41J,H41K,H41L), C416(H41D,H41E,H41F), C429(H42A,H42B,H42C),
 C433(H43A,H43B,H43C), C454(H45G,H45H,H45I), C464(H46A,H46B,H46C), C485(H48A,
 H48B,H48C), C501(H50A,H50B,H50C), C507(H50D,H50E,H50F), C514(H51D,H51E,H51F),
 C532(H53D,H53E,H53F), C537(H53A,H53B,H53C), C538(H53G,H53H,H53I), C556(H55A,
 H55B,H55C), C595(H59A,H59B,H59C), C621(H62A,H62B,H62C), C686(H68A,H68B,H68C),
 C734(H73A,H73B,H73C), C34(H34D,H34E,H34F), C59(H59D,H59E,H59F), C103(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C96(H96A,
 H96B,H96C), C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC),
 C1E(H1EA,H1EB,H1EC), C1G(H1GA,H1GB,H1GC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,
 H1KC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1R(H1RA,H1RB,H1RC), C1X(H1XA,
 H1XB,H1XC), C1Y(H1YA,H1YB,H1YC), C1Z(H1ZA,H1ZB,H1ZC), C24(H24A,H24B,H24C),
 C27(H27D,H27E,H27F), C28(H28A,H28B,H28C), C2C(H2CA,H2CB,H2CC), C2E(H2EA,H2EB,
 H2EC), C2H(H2HA,H2HB,H2HC), C2I(H2IA,H2IB,H2IC), C12(H12A,H12B,H12C), C2L(H2LA,
 H2LB,H2LC), C2M(H2MA,H2MB,H2MC), C2N(H2NA,H2NB,H2NC), C2Q(H2QA,H2QB,H2QC),
 C2R(H2RA,H2RB,H2RC), C1F(H1FA,H1FB,H1FC), C2T(H2TA,H2TB,H2TC), C2U(H2UA,H2UB,
 H2UC), C2W(H2WA,H2WB,H2WC), C2Y(H2YA,H2YB,H2YC), C31(H31G,H31H,H31I), C38(H38G,
 H38H,H38I), C9(H9A,H9B,H9C), C3B(H3BA,H3BB,H3BC), C3C(H3CA,H3CB,H3CC),
 C3D(H3DA,H3DB,H3DC), C3G(H3GA,H3GB,H3GC), C3H(H3HA,H3HB,H3HC), C3J(H3JA,H3JB,
 H3JC), C3K(H3KA,H3KB,H3KC), C3L(H3LA,H3LB,H3LC), C3O(H3OA,H3OB,H3OC), C3R(H3RA,
 H3RB,H3RC), C3T(H3TA,H3TB,H3TC), C3V(H3VA,H3VB,H3VC), C3W(H3WA,H3WB,H3WC),
 C3Z(H3ZA,H3ZB,H3ZC), C40(H40G,H40H,H40I), C42(H42D,H42E,H42F), C43(H43D,H43E,
 H43F), C44(H44A,H44B,H44C), C45(H45D,H45E,H45F), C48(H48G,H48H,H48I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              72577
_shelx_fab_checksum              75702
_olex2_submission_special_instructions 'No special instructions were received'