Anion-templated silver thiolated clusters effected by carboxylate ligands
Xia, Yuhan; Xia, Xin-Yan; Fang, Jun-Jie; Liu, Zheng; Xie, Yun-Peng; Lu, Xing; Dalton Transactions  (2022) –; doi:10.1039/D2DT02194C

data_7711079
_publ_section_title
;
 Anion-templated silver thiolated clusters effected by carboxylate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02194C
_journal_year                    2022
_chemical_formula_moiety         'C114 H210 Ag46 F36 N2 O54 S28 V10'
_chemical_formula_sum            'C114 H210 Ag46 F36 N2 O54 S28 V10'
_chemical_formula_weight         9525.93
_chemical_name_systematic        xyh01
_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     iterative
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1391(7)
_cell_length_b                   39.1409(16)
_cell_length_c                   18.9060(9)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    305.3
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.59
_cell_volume                     12246.1(9)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      305.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  XYH20210622_80_2_0m_a_a
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89557
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.461
_diffrn_reflns_theta_min         2.460
_exptl_absorpt_coefficient_mu    4.262
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7948.
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7948.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_description       block
_exptl_crystal_F_000             9008
_exptl_crystal_preparation       'stir for 2h'
_exptl_crystal_recrystallization_method 'at room temperature'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.190
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1919
_refine_ls_number_reflns         22472
_refine_ls_number_restraints     1796
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0896
_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^)+(0.0914P)^2^+204.8295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11747
_reflns_number_total             22472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02194c2.cif
_cod_data_source_block           xyh20210622_80_2_0m_a_a
_cod_database_code               7711079
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.700
_shelx_estimated_absorpt_t_min   0.587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C32 = C66A-C32 = C31-C32 = C41A-C32
 1.54 with sigma of 0.01
 F10-C34 = C34-F11
 1.38 with sigma of 0.02
 F12-C34 = C34-F10
 1.38 with sigma of 0.02
 F11A-C34 = C34-F10A
 1.38 with sigma of 0.02
 F10A-C34 = C34-F12A
 1.38 with sigma of 0.02
 C29A-C27 = C26-C27 = C28-C27 = C74A-C27
 1.54 with sigma of 0.01
 F12-C34 = C34-F11
 1.38 with sigma of 0.02
 C4A-C48 = C47-C48 = C30A-C48 = C49-C48
 1.54 with sigma of 0.01
 O24-C43 = O25-C43
 1.2 with sigma of 0.01
 C64A-C54 = C55-C54 = C54A-C54 = C53-C54
 1.54 with sigma of 0.01
 C49-C48 = C48-C47
 1.54 with sigma of 0.02
 C19-N1 = N1-C18
 1.43 with sigma of 0.02
 C2A-C16 = C16-C1A
 1.54 with sigma of 0.02
 C25-C24 = C40A-C24 = C23-C24 = C9A-C24
 1.54 with sigma of 0.01
 C4A-C48 = C48-C30A
 1.54 with sigma of 0.02
 C53-C54
 1.54 with sigma of 0.01
 C45-C16A = C45-C46 = C45-C44 = C45-C33A
 1.54 with sigma of 0.01
 C21-C22 = C42-C43
 1.54 with sigma of 0.01
 F13-C42 = C42-F15
 1.38 with sigma of 0.02
 F7A-C42 = C42-F1A
 1.38 with sigma of 0.02
 C38A-N18A = N18A-C35A
 1.43 with sigma of 0.02
 C35A-N18A
 1.43 with sigma of 0.01
 C38A-N18A
 1.43 with sigma of 0.01
 C28A-C37 = C37-C17A
 1.54 with sigma of 0.01
 F4-C21 = C21-F5
 1.38 with sigma of 0.02
 F8-C29 = C29-F7
 1.38 with sigma of 0.02
 F9-C29 = C29-F7
 1.38 with sigma of 0.02
 F3-C7 = C7-F1
 1.38 with sigma of 0.02
 F3-C7 = C7-F2
 1.38 with sigma of 0.02
 F6A-C7 = C7-F3A
 1.38 with sigma of 0.02
 F6A-C7 = C7-F4A
 1.38 with sigma of 0.02
 F17A-C21 = C21-F28A
 1.38 with sigma of 0.02
 F8A-C21 = C21-F17A
 1.38 with sigma of 0.02
 F9A-C29 = C29-F19A
 1.38 with sigma of 0.02
 F8A-C21 = C21-F28A
 1.38 with sigma of 0.02
 C30-C29
 1.54 with sigma of 0.01
 F16A-C29 = C29-F9A
 1.38 with sigma of 0.02
 O20-C30 = O21-C30
 1.2 with sigma of 0.01
 F3A-C7 = C7-F4A
 1.38 with sigma of 0.02
 C15-C16 = C16-C17
 1.54 with sigma of 0.02
 F2-C7 = C7-F1
 1.38 with sigma of 0.02
 C8-C7
 1.54 with sigma of 0.01
 C52-C51 = C51-C50
 1.54 with sigma of 0.01
 F11A-C34 = C34-F12A
 1.38 with sigma of 0.02
 O9A-C30 = C30-O66A
 1.2 with sigma of 0.02
 O15A-C8 = C8-O16A
 1.2 with sigma of 0.02
 O18-C22 = C22-O19
 1.2 with sigma of 0.02
 O24A-C43 = C43-O25A
 1.2 with sigma of 0.02
 O23A-C35 = C35-O22A
 1.2 with sigma of 0.02
 O22-C35 = C35-O23
 1.2 with sigma of 0.02
 F10-F11
 2.254 with sigma of 0.04
 F12-F10
 2.254 with sigma of 0.04
 F11A-F10A
 2.254 with sigma of 0.04
 F10A-F12A
 2.254 with sigma of 0.04
 F12-F11
 2.254 with sigma of 0.04
 C49-C47
 2.515 with sigma of 0.04
 C19-C18
 2.336 with sigma of 0.04
 C2A-C1A
 2.515 with sigma of 0.04
 C4A-C30A
 2.515 with sigma of 0.04
 F13-F15
 2.254 with sigma of 0.04
 F7A-F1A
 2.254 with sigma of 0.04
 C38A-C35A
 2.336 with sigma of 0.04
 F4-F5
 2.254 with sigma of 0.04
 F8-F7
 2.254 with sigma of 0.04
 F9-F7
 2.254 with sigma of 0.04
 F3-F2
 2.254 with sigma of 0.04
 F3-F1
 2.254 with sigma of 0.04
 F6A-F4A
 2.254 with sigma of 0.04
 F6A-F3A
 2.254 with sigma of 0.04
 F17A-F28A
 2.254 with sigma of 0.04
 F9A-F19A
 2.254 with sigma of 0.04
 F8A-F17A
 2.254 with sigma of 0.04
 F8A-F28A
 2.254 with sigma of 0.04
 F16A-F9A
 2.254 with sigma of 0.04
 F3A-F4A
 2.254 with sigma of 0.04
 C15-C17
 2.515 with sigma of 0.04
 F2-F1
 2.254 with sigma of 0.04
 F11A-F12A
 2.254 with sigma of 0.04
 O9A-O66A
 2.078 with sigma of 0.04
 O18-O19
 2.078 with sigma of 0.04
 O24A-O25A
 2.078 with sigma of 0.04
 O15A-O16A
 2.078 with sigma of 0.04
 O23A-O22A
 2.078 with sigma of 0.04
 O22-O23
 2.078 with sigma of 0.04
 O2A-C22 \\sim O18-C22 \\sim O19-C22 \\sim O64A-C22
 with sigma of 0.02
 S4-O18 \\sim S5-O18
 with sigma of 0.02
 O9A-C30 \\sim O20-C30 \\sim O66A-C30 \\sim O21-C30
 with sigma of 0.02
 O9A-C29 \\sim O66A-C29
 with sigma of 0.02
 F12-C34 \\sim F11-C34 \\sim F10-C34
 with sigma of 0.02
 O2A-C21 \\sim O64A-C21
 with sigma of 0.02
 N1-C19 \\sim N1-C18
 with sigma of 0.02
 C18-C20 \\sim C20-C19
 with sigma of 0.02
 S10-C64A \\sim S10-C54A
 with sigma of 0.02
 F15-C42 \\sim F13-C42 \\sim F14-C42 \\sim F1A-C42 \\sim F7A-C42 \\sim F29A-C42
 with sigma of 0.02
 C46A-C10 \\sim C9-C10 \\sim C32A-C10 \\sim C11-C10
 with sigma of 0.02
 S3-C32A \\sim S3-C46A
 with sigma of 0.02
 C40-C27A \\sim C40-C39 \\sim C40-C31A \\sim C40-C41
 with sigma of 0.02
 C4-C5 \\sim C6-C5 \\sim C67A-C5 \\sim C44A-C5
 with sigma of 0.02
 C38A-C36A \\sim C36A-C35A
 with sigma of 0.02
 C28A-C37 \\sim C36-C37 \\sim C37-C17A \\sim C37-C38
 with sigma of 0.02
 S14-C38 \\sim S14-C36
 with sigma of 0.02
 F5-C21 \\sim F6-C21 \\sim F4-C21 \\sim F8A-C21 \\sim F17A-C21 \\sim F28A-C21
 with sigma of 0.02
 F16-C56 \\sim F18-C56 \\sim F01{-C56 \\sim F0-C56 \\sim F19-C56 \\sim F17-C56
 with sigma of 0.02
 F1-C7 \\sim F3-C7 \\sim F6A-C7 \\sim F3A-C7 \\sim F4A-C7 \\sim F2-C7
 with sigma of 0.02
 F7-C29 \\sim F9-C29 \\sim F8-C29 \\sim F16A-C29 \\sim F19A-C29 \\sim F9A-C29
 with sigma of 0.02
 F9-C30 \\sim F7-C30 \\sim F8-C30
 with sigma of 0.02
 O21-C29 \\sim O20-C29
 with sigma of 0.02
 F6A-C8 \\sim F4A-C8 \\sim F3A-C8
 with sigma of 0.02
 O17-C20 \\sim O17-C36A
 with sigma of 0.02
 N1-C20 \\sim N18A-C36A
 with sigma of 0.02
 O24A-C42 \\sim O25A-C42
 with sigma of 0.02
 F3A-C8 \\sim F2-C8 \\sim F3-C8 \\sim F4A-C8 \\sim F6A-C8 \\sim F1-C8
 with sigma of 0.02
 O15A-C7 \\sim O16-C7 \\sim O16A-C7 \\sim O15-C7
 with sigma of 0.02
 F11-C35 \\sim F10A-C35 \\sim F10-C35 \\sim F11A-C35 \\sim F12-C35 \\sim
F12A-C35
 with sigma of 0.02
 O23A-C34 \\sim O23-C34 \\sim O22-C34 \\sim O22A-C34
 with sigma of 0.02
 S8-O23A \\sim S13-O22A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim O3 \\sim O8 \\sim O6 \\sim O7 \\sim O2 \\sim O12 \\sim O11 \\sim O10
\\sim O1 \\sim O4 \\sim O13 \\sim O9 \\sim O14 \\sim O27 \\sim O26 \\sim O18
\\sim O25 \\sim O24 \\sim O17 \\sim O19 \\sim O16 \\sim O15 \\sim O64A \\sim
O2A \\sim O21 \\sim O20 \\sim O66A \\sim O9A \\sim O15A \\sim O16A \\sim O24A
\\sim O25A \\sim O22 \\sim O23 \\sim O23A \\sim O22A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
O19 \\sim O2A \\sim O18 \\sim O64A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C22 \\sim O19 \\sim O64A \\sim O18 \\sim O2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O21 \\sim O9A \\sim O20 \\sim O66A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F7 \\sim F9 \\sim F8 \\sim C29 \\sim F16A \\sim F19A \\sim F9A \\sim O21 \\sim
C30 \\sim O20 \\sim O66A \\sim O9A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C27 \\sim C26 \\sim C28 \\sim C29A \\sim C74A \\sim C46 \\sim C44 \\sim C33A
\\sim C45 \\sim C16A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C48 \\sim C49 \\sim C47 \\sim C4A \\sim C30A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O17 \\sim C19 \\sim N1 \\sim C18 \\sim C20 \\sim C36A \\sim C35A \\sim N18A
\\sim C38A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C16 \\sim C17 \\sim C15 \\sim C1A \\sim C2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C55 \\sim C64A \\sim C53 \\sim C54A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C25 \\sim C40A \\sim C24 \\sim C9A \\sim C23: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
F2 \\sim F1 \\sim F3 \\sim C7 \\sim F6A \\sim F3A \\sim F4A \\sim F5 \\sim F6
\\sim C21 \\sim F4 \\sim F8A \\sim F17A \\sim F28A \\sim F9 \\sim F8 \\sim C29
\\sim F16A \\sim F19A \\sim F9A \\sim F7 \\sim F15 \\sim F13 \\sim F14 \\sim
C42 \\sim F1A \\sim F7A \\sim F29A \\sim F16 \\sim F17 \\sim F18 \\sim C56
\\sim F01{ \\sim F0 \\sim F19: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C32 \\sim C31 \\sim C33 \\sim C41A \\sim C66A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C10 \\sim C11 \\sim C9 \\sim C32A \\sim C46A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C40 \\sim C39 \\sim C41 \\sim C31A \\sim C27A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5 \\sim C4 \\sim C6 \\sim C67A \\sim C44A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C36 \\sim C17A \\sim C38 \\sim C37 \\sim C28A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Ag24 \\sim Ag13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Ag4 \\sim Ag27: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O16 \\sim O15A \\sim O15 \\sim O16A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O25 \\sim O24A \\sim O24 \\sim C43 \\sim O25A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C57 \\sim C56 \\sim C2 \\sim C51 \\sim C1 \\sim C27 \\sim C3 \\sim C52 \\sim C5
\\sim C13 \\sim C50 \\sim C26 \\sim C12 \\sim C14 \\sim C54 \\sim C4 \\sim C53
\\sim C55 \\sim C6 \\sim C28 \\sim C16 \\sim C10 \\sim C40 \\sim C17 \\sim C39
\\sim C41 \\sim C11 \\sim C9 \\sim C48 \\sim C24 \\sim C32 \\sim C49 \\sim C23
\\sim C47 \\sim C31 \\sim C36 \\sim C38 \\sim C33 \\sim C25 \\sim C21 \\sim C22
\\sim C42 \\sim C19 \\sim C29 \\sim C18 \\sim C7 \\sim C43 \\sim C8 \\sim C41A
\\sim C66A \\sim C37 \\sim C32A \\sim C46A \\sim C28A \\sim C17A \\sim C27A
\\sim C31A \\sim C67A \\sim C44A \\sim C30 \\sim C34 \\sim C20 \\sim C36A \\sim
C35A \\sim C38A \\sim C15 \\sim C1A \\sim C2A \\sim C45 \\sim C46 \\sim C44
\\sim C16A \\sim C33A \\sim C29A \\sim C74A \\sim C4A \\sim C30A \\sim C9A
\\sim C40A \\sim C54A \\sim C64A \\sim C35: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
S2 \\sim C44A \\sim C5 \\sim C4 \\sim C67A \\sim C6: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Ag2 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C34 \\sim F12 \\sim F11 \\sim F10 \\sim F12A \\sim F11A \\sim F10A \\sim O22A
\\sim O22 \\sim C35 \\sim O23 \\sim O23A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O9 \\sim V3: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Uanis(O17) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(F15) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F29A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F8A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F28A) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C28A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C67A) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O22A) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(O23A)
\\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F11A)
\\sim Ueq, Uanis(F10A) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
4. Others
 Sof(Ag8A)=1-FVAR(1)
 Sof(Ag22)=FVAR(1)
 Sof(Ag7A)=1-FVAR(2)
 Sof(Ag12)=FVAR(2)
 Sof(Ag6A)=1-FVAR(3)
 Sof(Ag9)=FVAR(3)
 Sof(Ag4A)=1-FVAR(4)
 Sof(Ag11)=FVAR(4)
 Sof(Ag)=1-FVAR(5)
 Sof(Ag17)=FVAR(5)
 Sof(F1A)=Sof(F7A)=Sof(F29A)=1-FVAR(6)
 Sof(F15)=Sof(F13)=Sof(F14)=FVAR(6)
 Sof(F8A)=Sof(F17A)=Sof(F28A)=1-FVAR(7)
 Sof(F5)=Sof(F6)=Sof(F4)=FVAR(7)
 Sof(F01{)=Sof(F0)=Sof(F19)=1-FVAR(8)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(8)
 Sof(F6A)=Sof(F3A)=Sof(F4A)=1-FVAR(9)
 Sof(F2)=Sof(F1)=Sof(F3)=FVAR(9)
 Sof(F16A)=Sof(F19A)=Sof(F9A)=1-FVAR(10)
 Sof(F7)=Sof(F9)=Sof(F8)=FVAR(10)
 Sof(O64A)=Sof(O2A)=1-FVAR(11)
 Sof(O18)=Sof(O19)=FVAR(11)
 Sof(H32A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C66A)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=1-FVAR(12)
 Sof(H32)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=FVAR(12)
 Sof(H10A)=Sof(C32A)=Sof(H32B)=Sof(H32C)=Sof(H32D)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=1-FVAR(13)
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=FVAR(13)
 Sof(H37A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=1-FVAR(14)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(H37)=FVAR(14)
 Sof(H40A)=Sof(C27A)=Sof(H27B)=Sof(H27C)=Sof(H27D)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=1-FVAR(15)
 Sof(H40)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=FVAR(15)
 Sof(Ag24)=1-FVAR(16)
 Sof(Ag13)=FVAR(16)
 Sof(H5B)=Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=1-FVAR(17)
 Sof(H5A)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=FVAR(17)
 Sof(O66A)=Sof(O9A)=1-FVAR(18)
 Sof(O21)=Sof(O20)=FVAR(18)
 Sof(C36A)=Sof(H36D)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(N18A)=
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(19)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(N1)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C20)=Sof(H20)=FVAR(19)
 Sof(Ag25)=1-FVAR(20)
 Sof(Ag18)=FVAR(20)
 Sof(Ag26)=1-FVAR(21)
 Sof(Ag14)=FVAR(21)
 Sof(H16A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=1-FVAR(22)
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(22)
 Sof(H45A)=Sof(C16A)=Sof(H16B)=Sof(H16C)=Sof(H16D)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=1-FVAR(23)
 Sof(H45)=Sof(C46)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C44)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=FVAR(23)
 Sof(H27A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C74A)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=1-FVAR(24)
 Sof(H27)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(24)
 Sof(H48A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C30A)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=1-FVAR(25)
 Sof(H48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=FVAR(25)
 Sof(Ag27)=1-FVAR(26)
 Sof(Ag4)=FVAR(26)
 Sof(H24A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C40A)=Sof(H40B)=
 Sof(H40C)=Sof(H40D)=1-FVAR(27)
 Sof(H24)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(27)
 Sof(H54A)=Sof(C54A)=Sof(H54B)=Sof(H54C)=Sof(H54D)=Sof(C64A)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=1-FVAR(28)
 Sof(H54)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=FVAR(28)
 Sof(O15A)=Sof(O16A)=1-FVAR(29)
 Sof(O16)=Sof(O15)=FVAR(29)
 Sof(O24A)=Sof(O25A)=1-FVAR(30)
 Sof(O25)=Sof(O24)=FVAR(30)
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(31)
 Sof(F12)=Sof(F11)=Sof(F10)=FVAR(31)
 Fixed Sof: O22(0.5) O23(0.5) O23A(0.5) O22A(0.5)
5.a Riding coordinates:
 C50(H50A,H50B,H50C), C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C9(H9A,
 H9B,H9C), C49(H49A,H49B,H49C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C33(H33A,H33B,
 H33C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
 C41A(H41D,H41E,H41F), C66A(H66A,H66B,H66C), C32A(H32B,H32C,H32D), C46A(H46A,
 H46B,H46C), C28A(H28D,H28E,H28F), C17A(H17D,H17E,H17F), C27A(H27B,H27C,H27D),
 C31A(H31D,H31E,H31F), C67A(H67A,H67B,H67C), C44A(H44A,H44B,H44C), C35A(H35A,
 H35B,H35C), C38A(H38D,H38E,H38F), C15(H15A,H15B,H15C), C1A(H1AA,H1AB,H1AC),
 C2A(H2AA,H2AB,H2AC), C33A(H33D,H33E,H33F), C74A(H74A,H74B,H74C), C4A(H4AA,H4AB,
 H4AC), C30A(H30A,H30B,H30C), C9A(H9AA,H9AB,H9AC), C64A(H64A,H64B,H64C)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C51(H51), C27(H27), C27(H27A), C5(H5A), C5(H5B), C13(H13), C54(H54),
 C54(H54A), C16(H16), C16(H16A), C10(H10), C10(H10A), C40(H40), C40(H40A),
 C48(H48), C48(H48A), C24(H24), C24(H24A), C32(H32), C32(H32A), C37(H37),
 C37(H37A), C45(H45), C45(H45A)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C36A(H36D)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C52(H52A,H52B,H52C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C),
 C11(H11A,H11B,H11C), C46(H46D,H46E,H46F), C44(H44D,H44E,H44F), C16A(H16B,H16C,
 H16D), C29A(H29A,H29B,H29C), C40A(H40B,H40C,H40D), C54A(H54B,H54C,H54D)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              70699
_shelx_hkl_checksum              93456
_shelx_fab_checksum              51835
_olex2_exptl_crystal_mounting_method nothing
_olex2_submission_original_sample_id xyh01
_olex2_submission_special_instructions 'No special instructions were received'