# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cl@ag14-cu-ray_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2gp1nw
_database_code_depnum_ccdc_archive 'CCDC 2284348'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Ag14, Cl'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.3155(3)
_cell_length_b                   16.3155(3)
_cell_length_c                   29.6131(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6826.8(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.0970
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   0.086
_shelx_estimated_absorpt_T_min   0.065
_exptl_absorpt_coefficient_mu    24.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6732
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.288
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  44.00   0.50    0.50    --    0.00  38.00-150.00  112
  2  ω     53.00  85.00   0.50    0.50    --    0.00  38.00-150.00   64
  3  ω     11.00 113.00   0.50    4.50    --   95.80 -82.00 150.00  204
  4  ω    115.00 171.00   0.50    4.50    --   95.80  45.00 -60.00  112
  5  ω     26.00 119.00   0.50    4.50    --   95.80 -61.00 150.00  186
  6  ω     83.00 134.00   0.50    4.50    --   95.80  45.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2482
_reflns_number_total             2964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+20.3275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5A-C3 = C4A-C3 = C6A-C3 = C11A-C9A = C10A-C9A = C12A-C9A
 1.53 with sigma of 0.01
 C9-C11 = C9-C10 = C9-C12 = C6-C3 = C5-C3 = C4-C3
 1.53 with sigma of 0.01
 C8A-C9A = C9-C8
 1.5 with sigma of 0.02
 C4A-C5A \\sim C4A-C6A \\sim C5A-C6A \\sim C11A-C12A \\sim C12A-C10A \\sim
C10A-C11A
 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C11-C12 \\sim C4-C5 \\sim C4-C6 \\sim C5-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Ag3) = Uanis(Ag3A)
Uanis(C7A) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C4A, C3, C6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C9, C12
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(Ag3A)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
 Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
6.a Riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4A(H4AA,H4AB,H4AC),
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F)
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C5A(H5AA,H5AB,
 H5AC), C6A(H6AA,H6AB,H6AC), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47968(4) 0.63561(4) 0.60322(2) 0.0708(2) Uani 1 1 d . . . . .
Ag2 Ag 0.333333 0.666667 0.56207(3) 0.0731(3) Uani 1 3 d S T P A .
Cl1 Cl 0.333333 0.666667 0.666667 0.0443(5) Uani 1 6 d S T P . .
C1 C 0.4634(5) 0.5238(5) 0.6427(2) 0.0683(15) Uani 1 1 d . . . . .
C2 C 0.4725(6) 0.4644(6) 0.6611(3) 0.082(2) Uani 1 1 d . . . . .
C3 C 0.4859(8) 0.3898(8) 0.6820(4) 0.131(3) Uani 1 1 d D U . . .
Ag3 Ag 0.52445(11) 0.82691(8) 0.63107(3) 0.0684(3) Uani 0.836(4) 1 d . . P A 1
C4 C 0.511(2) 0.342(2) 0.6444(8) 0.165(12) Uani 0.469(17) 1 d D U P B 1
H4A H 0.487451 0.352397 0.616558 0.248 Uiso 0.469(17) 1 d R U P B 1
H4B H 0.484611 0.275187 0.649078 0.248 Uiso 0.469(17) 1 d R U P B 1
H4C H 0.578771 0.371807 0.642928 0.248 Uiso 0.469(17) 1 d R U P B 1
C5 C 0.4015(15) 0.3205(16) 0.7096(9) 0.135(9) Uani 0.469(17) 1 d D U P B 1
H5A H 0.401704 0.332318 0.741363 0.203 Uiso 0.469(17) 1 d R U P B 1
H5B H 0.390994 0.257668 0.705063 0.203 Uiso 0.469(17) 1 d R U P B 1
H5C H 0.351914 0.326218 0.695183 0.203 Uiso 0.469(17) 1 d R U P B 1
C6 C 0.5735(17) 0.449(2) 0.7119(10) 0.187(9) Uani 0.469(17) 1 d D U P B 1
H6A H 0.574613 0.404438 0.732524 0.280 Uiso 0.469(17) 1 d R U P B 1
H6B H 0.556713 0.489918 0.727864 0.280 Uiso 0.469(17) 1 d R U P B 1
H6C H 0.634943 0.486538 0.698544 0.280 Uiso 0.469(17) 1 d R U P B 1
C7 C 0.4920(12) 0.7390(12) 0.5583(6) 0.061(3) Uani 0.62(2) 1 d . U P A 1
C8 C 0.5166(13) 0.7956(13) 0.5288(5) 0.080(4) Uani 0.62(2) 1 d D U P A 1
C9 C 0.5455(12) 0.8601(12) 0.4885(5) 0.123(6) Uani 0.62(2) 1 d D U P A 1
C10 C 0.580(2) 0.8165(17) 0.4525(7) 0.191(12) Uani 0.62(2) 1 d D U P A 1
H10A H 0.625239 0.801228 0.465891 0.287 Uiso 0.62(2) 1 calc R U P A 1
H10B H 0.609887 0.861770 0.427757 0.287 Uiso 0.62(2) 1 calc R U P A 1
H10C H 0.525384 0.758583 0.440705 0.287 Uiso 0.62(2) 1 calc R U P A 1
C11 C 0.4588(15) 0.8647(18) 0.4729(8) 0.193(12) Uani 0.62(2) 1 d D U P A 1
H11A H 0.413698 0.804677 0.458550 0.290 Uiso 0.62(2) 1 calc R U P A 1
H11B H 0.478248 0.916395 0.451064 0.290 Uiso 0.62(2) 1 calc R U P A 1
H11C H 0.428814 0.876109 0.498924 0.290 Uiso 0.62(2) 1 calc R U P A 1
C12 C 0.6263(15) 0.9571(16) 0.5031(10) 0.182(10) Uani 0.62(2) 1 d D U P A 1
H12A H 0.652507 0.950953 0.531849 0.273 Uiso 0.62(2) 1 calc R U P A 1
H12B H 0.602050 1.000893 0.506834 0.273 Uiso 0.62(2) 1 calc R U P A 1
H12C H 0.675933 0.981636 0.480019 0.273 Uiso 0.62(2) 1 calc R U P A 1
Ag3A Ag 0.5609(5) 0.8496(4) 0.62338(16) 0.0684(3) Uani 0.164(4) 1 d . . P A 2
C4A C 0.4016(16) 0.2948(15) 0.6669(11) 0.211(11) Uani 0.531(17) 1 d D U P B 2
H4AA H 0.416703 0.246078 0.673015 0.317 Uiso 0.531(17) 1 d R U P B 2
H4AB H 0.388263 0.294528 0.635275 0.317 Uiso 0.531(17) 1 d R U P B 2
H4AC H 0.347043 0.283258 0.684155 0.317 Uiso 0.531(17) 1 d R U P B 2
C5A C 0.480(2) 0.3927(19) 0.7338(4) 0.159(11) Uani 0.531(17) 1 d D U P B 2
H5AA H 0.529878 0.454182 0.744958 0.239 Uiso 0.531(17) 1 calc R U P B 2
H5AB H 0.488292 0.342229 0.747006 0.239 Uiso 0.531(17) 1 calc R U P B 2
H5AC H 0.418006 0.383574 0.742546 0.239 Uiso 0.531(17) 1 calc R U P B 2
C6A C 0.5761(12) 0.3940(17) 0.6673(8) 0.127(8) Uani 0.531(17) 1 d D U P B 2
H6AA H 0.567695 0.330205 0.667894 0.190 Uiso 0.531(17) 1 calc R U P B 2
H6AB H 0.627364 0.435072 0.687917 0.190 Uiso 0.531(17) 1 calc R U P B 2
H6AC H 0.591977 0.419493 0.636595 0.190 Uiso 0.531(17) 1 calc R U P B 2
C7A C 0.515(2) 0.758(2) 0.5660(10) 0.061(3) Uani 0.38(2) 1 d . U P A 2
C8A C 0.550(2) 0.8174(18) 0.5392(8) 0.077(7) Uani 0.38(2) 1 d D U P A 2
C9A C 0.5878(18) 0.8833(17) 0.5011(8) 0.127(11) Uani 0.38(2) 1 d D U P A 2
C10A C 0.614(3) 0.9788(18) 0.5219(11) 0.157(14) Uani 0.38(2) 1 d D U P A 2
H10D H 0.564514 0.992859 0.515197 0.235 Uiso 0.38(2) 1 d R U P A 2
H10E H 0.672074 1.026269 0.508657 0.235 Uiso 0.38(2) 1 d R U P A 2
H10F H 0.621234 0.978279 0.554057 0.235 Uiso 0.38(2) 1 d R U P A 2
C11A C 0.677(2) 0.885(3) 0.4848(12) 0.162(14) Uani 0.38(2) 1 d D U P A 2
H11D H 0.665446 0.821692 0.479342 0.243 Uiso 0.38(2) 1 d R U P A 2
H11E H 0.723406 0.913492 0.508352 0.243 Uiso 0.38(2) 1 d R U P A 2
H11F H 0.700666 0.921442 0.457632 0.243 Uiso 0.38(2) 1 d R U P A 2
C12A C 0.522(2) 0.864(3) 0.4607(10) 0.154(14) Uani 0.38(2) 1 d D U P A 2
H12D H 0.478181 0.886861 0.467628 0.231 Uiso 0.38(2) 1 calc R U P A 2
H12E H 0.486952 0.796394 0.454517 0.231 Uiso 0.38(2) 1 calc R U P A 2
H12F H 0.560277 0.898101 0.434216 0.231 Uiso 0.38(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9415(6) . ?
Ag1 C1 2.070(7) . ?
Ag1 Ag3 2.9453(9) . ?
Ag1 Ag3 2.8826(11) 3_565 ?
Ag1 Ag3 2.9415(11) 14_456 ?
Ag1 C7 2.078(19) . ?
Ag1 Ag3A 3.244(5) 14_456 ?
Ag1 Ag3A 3.111(5) . ?
Ag1 Ag3A 3.217(6) 3_565 ?
Ag1 C7A 2.10(3) . ?
Ag2 C7 2.248(17) . ?
Ag2 C7 2.248(17) 2_665 ?
Ag2 C7 2.248(17) 3_565 ?
Ag2 C7A 2.57(3) . ?
Ag2 C7A 2.57(3) 3_565 ?
Ag2 C7A 2.57(3) 2_665 ?
C1 C2 1.183(9) . ?
C1 Ag3 2.360(7) 3_565 ?
C1 Ag3 2.406(7) 14_456 ?
C1 Ag3A 2.428(8) 14_456 ?
C1 Ag3A 2.534(8) 3_565 ?
C2 C3 1.476(11) . ?
C3 C4 1.529(10) . ?
C3 C5 1.513(9) . ?
C3 C6 1.542(10) . ?
C3 C4A 1.538(10) . ?
C3 C5A 1.541(9) . ?
C3 C6A 1.502(9) . ?
Ag3 C7 2.495(18) . ?
C4 H4A 0.9597 . ?
C4 H4B 0.9604 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9601 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9596 . ?
C6 H6A 0.9602 . ?
C6 H6B 0.9602 . ?
C6 H6C 0.9597 . ?
C7 C8 1.19(2) . ?
C8 C9 1.503(15) . ?
C9 C10 1.533(10) . ?
C9 C11 1.526(10) . ?
C9 C12 1.530(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Ag3A C7A 2.13(3) . ?
Ag3A C8A 2.54(2) . ?
C4A H4AA 0.9597 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9603 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.16(4) . ?
C8A C9A 1.467(18) . ?
C9A C10A 1.526(10) . ?
C9A C11A 1.526(10) . ?
C9A C12A 1.526(10) . ?
C10A H10D 0.9603 . ?
C10A H10E 0.9597 . ?
C10A H10F 0.9604 . ?
C11A H11D 0.9598 . ?
C11A H11E 0.9601 . ?
C11A H11F 0.9605 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag3 74.10(2) . . ?
Ag2 Ag1 Ag3A 79.22(10) . . ?
Ag2 Ag1 Ag3A 127.46(11) . 14_456 ?
Ag2 Ag1 Ag3A 77.51(9) . 3_565 ?
C1 Ag1 Ag2 128.96(19) . . ?
C1 Ag1 Ag3 53.94(19) . 3_565 ?
C1 Ag1 Ag3 129.08(19) . . ?
C1 Ag1 Ag3 54.07(19) . 14_456 ?
C1 Ag1 C7 174.5(5) . . ?
C1 Ag1 Ag3A 132.5(2) . . ?
C1 Ag1 Ag3A 51.9(2) . 3_565 ?
C1 Ag1 Ag3A 48.4(2) . 14_456 ?
C1 Ag1 C7A 172.5(9) . . ?
Ag3 Ag1 Ag2 118.80(4) 14_456 . ?
Ag3 Ag1 Ag2 75.03(2) 3_565 . ?
Ag3 Ag1 Ag3 75.03(3) 14_456 . ?
Ag3 Ag1 Ag3 75.97(3) 3_565 14_456 ?
Ag3 Ag1 Ag3 119.00(6) 3_565 . ?
Ag3 Ag1 Ag3A 8.91(10) 14_456 14_456 ?
Ag3 Ag1 Ag3A 80.95(10) . 14_456 ?
Ag3 Ag1 Ag3A 78.18(9) 3_565 14_456 ?
Ag3 Ag1 Ag3A 81.47(10) 14_456 3_565 ?
Ag3 Ag1 Ag3A 127.41(13) . 3_565 ?
Ag3 Ag1 Ag3A 8.63(9) 3_565 3_565 ?
C7 Ag1 Ag2 49.6(5) . . ?
C7 Ag1 Ag3 56.4(5) . . ?
C7 Ag1 Ag3 124.4(5) . 3_565 ?
C7 Ag1 Ag3 131.4(5) . 14_456 ?
C7 Ag1 Ag3A 137.1(5) . 14_456 ?
C7 Ag1 Ag3A 125.5(5) . 3_565 ?
Ag3A Ag1 Ag3A 84.25(11) . 14_456 ?
Ag3A Ag1 Ag3A 82.59(10) 3_565 14_456 ?
C7A Ag1 Ag2 58.4(8) . . ?
C7A Ag1 Ag3 122.6(8) . 14_456 ?
C7A Ag1 Ag3A 127.2(8) . 14_456 ?
C7A Ag1 Ag3A 43.2(8) . . ?
Ag1 Ag2 Ag1 104.04(2) 2_665 . ?
Ag1 Ag2 Ag1 104.04(2) 3_565 . ?
Ag1 Ag2 Ag1 104.04(2) 2_665 3_565 ?
C7 Ag2 Ag1 44.8(5) 2_665 2_665 ?
C7 Ag2 Ag1 85.3(5) 3_565 . ?
C7 Ag2 Ag1 85.3(5) . 2_665 ?
C7 Ag2 Ag1 44.8(5) 3_565 3_565 ?
C7 Ag2 Ag1 44.8(5) . . ?
C7 Ag2 Ag1 148.7(5) 3_565 2_665 ?
C7 Ag2 Ag1 148.7(5) 2_665 . ?
C7 Ag2 Ag1 85.3(5) 2_665 3_565 ?
C7 Ag2 Ag1 148.7(5) . 3_565 ?
C7 Ag2 C7 119.75(8) 2_665 3_565 ?
C7 Ag2 C7 119.75(8) 2_665 . ?
C7 Ag2 C7 119.76(8) 3_565 . ?
C7 Ag2 C7A 6.3(11) 3_565 3_565 ?
C7 Ag2 C7A 123.3(13) 2_665 3_565 ?
C7 Ag2 C7A 116.9(13) 3_565 2_665 ?
C7 Ag2 C7A 116.9(13) . 3_565 ?
C7 Ag2 C7A 6.3(11) 2_665 2_665 ?
C7 Ag2 C7A 123.3(13) . 2_665 ?
C7A Ag2 Ag1 146.5(7) . 3_565 ?
C7A Ag2 Ag1 146.5(7) 2_665 . ?
C7A Ag2 Ag1 80.1(8) 3_565 . ?
C7A Ag2 Ag1 44.1(8) 3_565 3_565 ?
C7A Ag2 Ag1 80.1(8) 2_665 3_565 ?
C7A Ag2 Ag1 146.5(7) 3_565 2_665 ?
C7A Ag2 Ag1 80.1(8) . 2_665 ?
C7A Ag2 Ag1 44.1(8) 2_665 2_665 ?
C7A Ag2 Ag1 44.1(8) . . ?
C7A Ag2 C7A 119.80(11) 2_665 . ?
C7A Ag2 C7A 119.80(11) . 3_565 ?
C7A Ag2 C7A 119.80(11) 2_665 3_565 ?
Ag1 C1 Ag3 81.8(2) . 14_456 ?
Ag1 C1 Ag3 80.9(2) . 3_565 ?
Ag1 C1 Ag3A 92.0(3) . 14_456 ?
Ag1 C1 Ag3A 88.1(3) . 3_565 ?
C2 C1 Ag1 165.5(6) . . ?
C2 C1 Ag3 103.0(6) . 14_456 ?
C2 C1 Ag3 111.6(6) . 3_565 ?
C2 C1 Ag3A 103.0(6) . 3_565 ?
C2 C1 Ag3A 91.0(6) . 14_456 ?
Ag3 C1 Ag3 97.5(2) 3_565 14_456 ?
Ag3 C1 Ag3A 109.1(3) 14_456 3_565 ?
Ag3 C1 Ag3A 13.47(14) 14_456 14_456 ?
Ag3 C1 Ag3A 12.68(13) 3_565 3_565 ?
Ag3 C1 Ag3A 108.0(3) 3_565 14_456 ?
C1 C2 C3 177.3(8) . . ?
C2 C3 C4 107.6(12) . . ?
C2 C3 C5 112.9(11) . . ?
C2 C3 C6 101.3(15) . . ?
C2 C3 C4A 106.4(16) . . ?
C2 C3 C5A 110.8(10) . . ?
C2 C3 C6A 112.7(10) . . ?
C4 C3 C6 109.8(10) . . ?
C5 C3 C4 112.8(11) . . ?
C5 C3 C6 111.8(10) . . ?
C4A C3 C5A 106.4(10) . . ?
C6A C3 C4A 108.9(10) . . ?
C6A C3 C5A 111.2(10) . . ?
Ag1 Ag3 Ag1 104.77(5) 2_665 15_556 ?
Ag1 Ag3 Ag1 105.43(4) 2_665 . ?
Ag1 Ag3 Ag1 103.21(3) 15_556 . ?
C1 Ag3 Ag1 148.41(17) 15_556 2_665 ?
C1 Ag3 Ag1 81.81(16) 15_556 . ?
C1 Ag3 Ag1 149.80(17) 2_665 . ?
C1 Ag3 Ag1 45.16(16) 2_665 2_665 ?
C1 Ag3 Ag1 82.64(17) 2_665 15_556 ?
C1 Ag3 Ag1 44.15(16) 15_556 15_556 ?
C1 Ag3 C1 119.18(10) 2_665 15_556 ?
C1 Ag3 C7 119.7(5) 15_556 . ?
C1 Ag3 C7 121.1(5) 2_665 . ?
C7 Ag3 Ag1 146.2(4) . 15_556 ?
C7 Ag3 Ag1 82.3(5) . 2_665 ?
C7 Ag3 Ag1 43.9(5) . . ?
C3 C4 H4A 107.5 . . ?
C3 C4 H4B 113.0 . . ?
C3 C4 H4C 107.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.4 . . ?
C3 C5 H5A 117.9 . . ?
C3 C5 H5B 109.4 . . ?
C3 C5 H5C 100.6 . . ?
H5A C5 H5B 109.4 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 104.6 . . ?
C3 C6 H6B 102.9 . . ?
C3 C6 H6C 120.6 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.4 . . ?
Ag1 C7 Ag2 85.6(6) . . ?
Ag1 C7 Ag3 79.6(6) . . ?
Ag2 C7 Ag3 96.7(7) . . ?
C8 C7 Ag1 164.1(17) . . ?
C8 C7 Ag2 107.3(14) . . ?
C8 C7 Ag3 107.2(13) . . ?
C7 C8 C9 174.7(19) . . ?
C8 C9 C10 106.8(15) . . ?
C8 C9 C11 107.5(14) . . ?
C8 C9 C12 107.8(17) . . ?
C11 C9 C10 111.8(11) . . ?
C11 C9 C12 112.0(11) . . ?
C12 C9 C10 110.6(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ag1 Ag3A Ag1 93.07(15) . 15_556 ?
Ag1 Ag3A Ag1 94.22(17) . 2_665 ?
Ag1 Ag3A Ag1 91.13(16) 2_665 15_556 ?
C1 Ag3A Ag1 74.1(2) 2_665 15_556 ?
C1 Ag3A Ag1 130.1(3) 2_665 . ?
C1 Ag3A Ag1 39.61(17) 15_556 15_556 ?
C1 Ag3A Ag1 78.0(2) 15_556 . ?
C1 Ag3A Ag1 128.3(3) 15_556 2_665 ?
C1 Ag3A Ag1 40.02(17) 2_665 2_665 ?
C1 Ag3A C1 111.9(2) 15_556 2_665 ?
C1 Ag3A C8A 110.1(7) 2_665 . ?
C1 Ag3A C8A 137.1(7) 15_556 . ?
C7A Ag3A Ag1 80.5(10) . 2_665 ?
C7A Ag3A Ag1 42.2(9) . . ?
C7A Ag3A C1 118.8(10) . 2_665 ?
C7A Ag3A C8A 27.0(10) . . ?
C8A Ag3A Ag1 81.3(7) . 2_665 ?
C8A Ag3A Ag1 68.4(6) . . ?
C3 C4A H4AA 108.0 . . ?
C3 C4A H4AB 112.0 . . ?
C3 C4A H4AC 108.4 . . ?
H4AA C4A H4AB 109.4 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C5A H5AA 109.5 . . ?
C3 C5A H5AB 109.5 . . ?
C3 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3 C6A H6AA 109.5 . . ?
C3 C6A H6AB 109.5 . . ?
C3 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Ag1 C7A Ag2 77.5(9) . . ?
Ag1 C7A Ag3A 94.6(12) . . ?
Ag3A C7A Ag2 110.1(14) . . ?
C8A C7A Ag1 160(3) . . ?
C8A C7A Ag2 114(2) . . ?
C8A C7A Ag3A 96(2) . . ?
C7A C8A Ag3A 56.8(18) . . ?
C7A C8A C9A 173(3) . . ?
C9A C8A Ag3A 130.2(18) . . ?
C8A C9A C10A 104(2) . . ?
C8A C9A C11A 107(2) . . ?
C8A C9A C12A 118(2) . . ?
C10A C9A C11A 109.7(13) . . ?
C10A C9A C12A 109.4(13) . . ?
C12A C9A C11A 108.8(12) . . ?
C9A C10A H10D 108.7 . . ?
C9A C10A H10E 108.4 . . ?
C9A C10A H10F 111.3 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.4 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 111.0 . . ?
C9A C11A H11E 106.7 . . ?
C9A C11A H11F 110.6 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.4 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 C7A C8A Ag3A -122(7) . . . . ?
Ag2 C7A C8A Ag3A 115(3) . . . . ?
Ag3A C8A C9A C10A -14(3) . . . . ?
Ag3A C8A C9A C11A 102(2) . . . . ?
Ag3A C8A C9A C12A -135(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 225 electrons were 
found in a volume of 783Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[OH] and 10[CH3OH] per Unit Cell 
which account for 207 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.257 7.8 1.1 ?
2 0.000 0.000 0.500 245.0 72.7 '0.333 C10O13H43'
3 0.000 0.000 0.743 7.8 0.0 ?
4 0.333 0.667 0.167 245.0 72.6 '0.333 C10O13H43'
5 -0.333 0.333 0.833 245.0 72.6 '0.333 C10O13H43'
6 0.333 0.667 0.410 7.8 0.0 ?
7 0.333 0.667 0.923 7.8 1.1 ?
8 0.667 0.333 0.077 7.8 0.0 ?
9 0.667 0.333 0.590 7.8 1.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cl@ag14-cu-ray-2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2gp1px
_database_code_depnum_ccdc_archive 'CCDC 2284349'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Ag14, Cl'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.3057(4)
_cell_length_b                   16.3057(4)
_cell_length_c                   29.6423(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6825.3(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.2630
_cell_measurement_theta_min      4.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6483
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.672
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  22.00   0.50    1.00    --    0.00 -57.00-120.00  110
  2  ω    -75.00 -47.00   0.50    1.00    --    0.00 -57.00-120.00   56
  3  ω     23.00 111.00   0.50   10.00    --   98.80 -61.00  60.00  176
  4  ω     59.00  85.00   0.50   10.00    --   98.80 -77.00 120.00   52
  5  ω     10.00 136.00   0.50   10.00    --   98.80 -82.00 -60.00  252
  6  ω     12.00  37.00   0.50   10.00    --   98.80 -77.00 120.00   50
  7  ω     81.00 131.00   0.50   10.00    --   98.80 -30.00 -90.00  100
  8  ω     13.00  71.00   0.50   10.00    --   98.80 -30.00 -90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2327
_reflns_number_total             2930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1727P)²+54.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2612
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C6-C3 = C5-C3 = C4-C3 = C5A-C3 = C4A-C3 = C6A-C3
 1.54 with sigma of 0.02
 C9A-C12A = C9A-C11A = C9A-C10A = C9-C11 = C9-C10 = C9-C12
 1.54 with sigma of 0.02
 C8A-C9A = C9-C8
 1.5 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C11-C12 \\sim C10A-C11A \\sim C11A-C12A \\sim
C12A-C10A
 with sigma of 0.02
 C4A-C5A \\sim C4A-C6A \\sim C5A-C6A \\sim C4-C5 \\sim C4-C6 \\sim C5-C6
 with sigma of 0.02
2. Rigid bond restraints
 C9, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4, C5, C6, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C4A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7A) = Uanis(C7)
4. Others
 Sof(Ag3A)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
 Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
5.a Riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10A(H10D,H10E,H10F),
 C12A(H12D,H12E,H12F)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C4A(H4AA,H4AB,
 H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47984(6) 0.63549(6) 0.60324(3) 0.0719(4) Uani 1 1 d . . . . .
Ag2 Ag 0.333333 0.666667 0.56232(5) 0.0750(5) Uani 1 3 d S T P A .
C1 C 0.4629(7) 0.5234(7) 0.6424(4) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.4717(9) 0.4628(9) 0.6608(5) 0.085(4) Uani 1 1 d . . . . .
C3 C 0.4839(12) 0.3886(12) 0.6809(6) 0.122(5) Uani 1 1 d D U . . .
Ag3 Ag 0.5246(5) 0.8266(4) 0.63111(8) 0.0686(9) Uani 0.84(2) 1 d . . P A 1
C4 C 0.488(3) 0.332(3) 0.6397(11) 0.148(13) Uani 0.45(2) 1 d D U P B 1
H4A H 0.464663 0.342549 0.611903 0.222 Uiso 0.45(2) 1 d R U P B 1
H4B H 0.461803 0.265339 0.644423 0.222 Uiso 0.45(2) 1 d R U P B 1
H4C H 0.555983 0.361979 0.638243 0.222 Uiso 0.45(2) 1 d R U P B 1
C5 C 0.407(2) 0.325(3) 0.7130(12) 0.126(10) Uani 0.45(2) 1 d D U P B 1
H5A H 0.407538 0.337017 0.744796 0.189 Uiso 0.45(2) 1 d R U P B 1
H5B H 0.396829 0.262357 0.708496 0.189 Uiso 0.45(2) 1 d R U P B 1
H5C H 0.357748 0.330907 0.698616 0.189 Uiso 0.45(2) 1 d R U P B 1
C6 C 0.582(2) 0.438(3) 0.7039(15) 0.160(14) Uani 0.45(2) 1 d D U P B 1
H6A H 0.582808 0.393174 0.724524 0.240 Uiso 0.45(2) 1 d R U P B 1
H6B H 0.564908 0.478664 0.719864 0.240 Uiso 0.45(2) 1 d R U P B 1
H6C H 0.643138 0.475274 0.690544 0.240 Uiso 0.45(2) 1 d R U P B 1
C7 C 0.4900(17) 0.7358(17) 0.5571(8) 0.051(4) Uani 0.55(3) 1 d . U P A 1
C8 C 0.515(2) 0.794(2) 0.5286(8) 0.076(7) Uani 0.55(3) 1 d D U P A 1
C9 C 0.545(2) 0.862(2) 0.4894(9) 0.121(9) Uani 0.55(3) 1 d D U P A 1
C10 C 0.581(3) 0.817(3) 0.4541(13) 0.159(14) Uani 0.55(3) 1 d D U P A 1
H10A H 0.613366 0.788114 0.469521 0.238 Uiso 0.55(3) 1 calc R U P A 1
H10B H 0.624880 0.866091 0.433377 0.238 Uiso 0.55(3) 1 calc R U P A 1
H10C H 0.526886 0.768259 0.437087 0.238 Uiso 0.55(3) 1 calc R U P A 1
C11 C 0.461(3) 0.869(3) 0.4718(16) 0.167(14) Uani 0.55(3) 1 d D U P A 1
H11A H 0.414793 0.808642 0.457739 0.250 Uiso 0.55(3) 1 calc R U P A 1
H11B H 0.482510 0.919749 0.449468 0.250 Uiso 0.55(3) 1 calc R U P A 1
H11C H 0.430330 0.882433 0.496994 0.250 Uiso 0.55(3) 1 calc R U P A 1
C12 C 0.627(3) 0.959(2) 0.5051(16) 0.150(13) Uani 0.55(3) 1 d D U P A 1
H12A H 0.612835 0.972568 0.535424 0.226 Uiso 0.55(3) 1 calc R U P A 1
H12B H 0.632524 1.008186 0.484182 0.226 Uiso 0.55(3) 1 calc R U P A 1
H12C H 0.685999 0.957566 0.505512 0.226 Uiso 0.55(3) 1 calc R U P A 1
Ag3A Ag 0.563(3) 0.8510(15) 0.6239(8) 0.076(4) Uani 0.16(2) 1 d . . P A 2
C4A C 0.3916(19) 0.294(2) 0.6721(14) 0.161(12) Uani 0.55(2) 1 d D U P B 2
H4AA H 0.341993 0.288823 0.692565 0.241 Uiso 0.55(2) 1 calc R U P B 2
H4AB H 0.402851 0.241196 0.677381 0.241 Uiso 0.55(2) 1 calc R U P B 2
H4AC H 0.371556 0.292462 0.640808 0.241 Uiso 0.55(2) 1 calc R U P B 2
C5A C 0.496(3) 0.401(3) 0.7331(8) 0.157(11) Uani 0.55(2) 1 d D U P B 2
H5AA H 0.544724 0.466247 0.740178 0.236 Uiso 0.55(2) 1 calc R U P B 2
H5AB H 0.515624 0.357275 0.745155 0.236 Uiso 0.55(2) 1 calc R U P B 2
H5AC H 0.435946 0.387160 0.746871 0.236 Uiso 0.55(2) 1 calc R U P B 2
C6A C 0.5681(19) 0.387(2) 0.6605(11) 0.124(9) Uani 0.55(2) 1 d D U P B 2
H6AA H 0.582444 0.345101 0.678196 0.186 Uiso 0.55(2) 1 calc R U P B 2
H6AB H 0.623058 0.451403 0.660799 0.186 Uiso 0.55(2) 1 calc R U P B 2
H6AC H 0.553488 0.364254 0.629388 0.186 Uiso 0.55(2) 1 calc R U P B 2
C7A C 0.510(2) 0.757(2) 0.5673(10) 0.051(4) Uani 0.45(3) 1 d . U P A 2
C8A C 0.548(3) 0.817(2) 0.5392(11) 0.076(9) Uani 0.45(3) 1 d D U P A 2
C9A C 0.589(3) 0.880(3) 0.4992(11) 0.130(16) Uani 0.45(3) 1 d D U P A 2
C10A C 0.674(3) 0.874(4) 0.4816(15) 0.143(17) Uani 0.45(3) 1 d D U P A 2
H10D H 0.662585 0.811063 0.476185 0.214 Uiso 0.45(3) 1 d R U P A 2
H10E H 0.720545 0.902883 0.505145 0.214 Uiso 0.45(3) 1 d R U P A 2
H10F H 0.697805 0.910813 0.454445 0.214 Uiso 0.45(3) 1 d R U P A 2
C11A C 0.517(3) 0.861(4) 0.4613(16) 0.155(19) Uani 0.45(3) 1 d D U P A 2
H11D H 0.539110 0.918311 0.442973 0.233 Uiso 0.45(3) 1 calc R U P A 2
H11E H 0.455326 0.843621 0.474534 0.233 Uiso 0.45(3) 1 calc R U P A 2
H11F H 0.510981 0.809180 0.442308 0.233 Uiso 0.45(3) 1 calc R U P A 2
C12A C 0.620(5) 0.975(4) 0.523(2) 0.21(4) Uani 0.45(3) 1 d D U P A 2
H12D H 0.576584 0.998103 0.514754 0.309 Uiso 0.45(3) 1 d R U P A 2
H12E H 0.684204 1.021193 0.513794 0.309 Uiso 0.45(3) 1 d R U P A 2
H12F H 0.617784 0.965903 0.555814 0.309 Uiso 0.45(3) 1 d R U P A 2
Cl1 Cl 0.333333 0.666667 0.666667 0.0449(9) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9414(10) . ?
Ag1 C1 2.064(10) . ?
Ag1 Ag3 2.942(3) 14_456 ?
Ag1 Ag3 2.942(3) . ?
Ag1 Ag3 2.886(5) 3_565 ?
Ag1 C7 2.07(2) . ?
Ag1 Ag3A 3.130(14) . ?
Ag1 Ag3A 3.24(3) 3_565 ?
Ag1 Ag3A 3.24(3) 14_456 ?
Ag1 C7A 2.08(3) . ?
Ag2 C7 2.22(2) . ?
Ag2 C7 2.22(2) 3_565 ?
Ag2 C7 2.22(2) 2_665 ?
Ag2 C7A 2.50(3) . ?
Ag2 C7A 2.50(3) 2_665 ?
Ag2 C7A 2.50(3) 3_565 ?
C1 C2 1.200(15) . ?
C1 Ag3 2.355(10) 3_565 ?
C1 Ag3 2.413(11) 14_456 ?
C1 Ag3A 2.425(18) 14_456 ?
C1 Ag3A 2.53(2) 3_565 ?
C2 C3 1.45(2) . ?
C3 C4 1.553(18) . ?
C3 C5 1.498(18) . ?
C3 C6 1.539(19) . ?
C3 C4A 1.545(18) . ?
C3 C5A 1.561(18) . ?
C3 C6A 1.510(17) . ?
Ag3 C7 2.55(3) . ?
C4 H4A 0.9604 . ?
C4 H4B 0.9598 . ?
C4 H4C 0.9593 . ?
C5 H5A 0.9614 . ?
C5 H5B 0.9592 . ?
C5 H5C 0.9594 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9602 . ?
C6 H6C 0.9594 . ?
C7 C8 1.18(3) . ?
C8 C9 1.510(19) . ?
C9 C10 1.544(19) . ?
C9 C11 1.531(19) . ?
C9 C12 1.545(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Ag3A C7A 2.14(3) . ?
Ag3A C8A 2.56(4) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.20(4) . ?
C8A C9A 1.490(19) . ?
C9A C10A 1.540(19) . ?
C9A C11A 1.54(2) . ?
C9A C12A 1.54(2) . ?
C10A H10D 0.9595 . ?
C10A H10E 0.9602 . ?
C10A H10F 0.9606 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9801 . ?
C12A H12F 0.9798 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag3 74.05(9) . . ?
Ag2 Ag1 Ag3 118.58(15) . 14_456 ?
Ag2 Ag1 Ag3A 79.6(3) . . ?
Ag2 Ag1 Ag3A 127.8(5) . 14_456 ?
Ag2 Ag1 Ag3A 77.80(18) . 3_565 ?
C1 Ag1 Ag2 128.6(3) . . ?
C1 Ag1 Ag3 129.3(3) . . ?
C1 Ag1 Ag3 53.8(3) . 3_565 ?
C1 Ag1 Ag3 54.3(3) . 14_456 ?
C1 Ag1 C7 172.7(8) . . ?
C1 Ag1 Ag3A 51.3(3) . 3_565 ?
C1 Ag1 Ag3A 48.4(5) . 14_456 ?
C1 Ag1 Ag3A 132.5(5) . . ?
C1 Ag1 C7A 174.1(10) . . ?
Ag3 Ag1 Ag2 74.88(7) 3_565 . ?
Ag3 Ag1 Ag3 75.85(11) 3_565 14_456 ?
Ag3 Ag1 Ag3 75.01(13) . 14_456 ?
Ag3 Ag1 Ag3 118.8(3) 3_565 . ?
Ag3 Ag1 Ag3A 78.4(2) 3_565 14_456 ?
Ag3 Ag1 Ag3A 127.5(7) . 3_565 ?
Ag3 Ag1 Ag3A 81.2(5) 14_456 3_565 ?
Ag3 Ag1 Ag3A 8.8(5) 3_565 3_565 ?
Ag3 Ag1 Ag3A 81.2(4) . 14_456 ?
Ag3 Ag1 Ag3A 9.5(4) 14_456 14_456 ?
C7 Ag1 Ag2 49.0(7) . . ?
C7 Ag1 Ag3 123.4(7) . 3_565 ?
C7 Ag1 Ag3 132.9(7) . 14_456 ?
C7 Ag1 Ag3 58.0(7) . . ?
C7 Ag1 Ag3A 124.6(7) . 3_565 ?
C7 Ag1 Ag3A 138.9(8) . 14_456 ?
Ag3A Ag1 Ag3A 84.2(7) . 14_456 ?
C7A Ag1 Ag2 56.7(9) . . ?
C7A Ag1 Ag3 121.9(9) . 14_456 ?
C7A Ag1 Ag3A 42.9(10) . . ?
C7A Ag1 Ag3A 127.0(10) . 14_456 ?
Ag1 Ag2 Ag1 104.18(4) 2_665 . ?
Ag1 Ag2 Ag1 104.18(4) 2_665 3_565 ?
Ag1 Ag2 Ag1 104.18(4) 3_565 . ?
C7 Ag2 Ag1 148.9(6) 3_565 2_665 ?
C7 Ag2 Ag1 86.6(7) . 2_665 ?
C7 Ag2 Ag1 44.7(6) 2_665 2_665 ?
C7 Ag2 Ag1 44.7(6) . . ?
C7 Ag2 Ag1 148.9(6) . 3_565 ?
C7 Ag2 Ag1 86.6(7) 3_565 . ?
C7 Ag2 Ag1 44.7(6) 3_565 3_565 ?
C7 Ag2 Ag1 86.6(7) 2_665 3_565 ?
C7 Ag2 Ag1 148.9(6) 2_665 . ?
C7 Ag2 C7 119.53(16) 2_665 3_565 ?
C7 Ag2 C7 119.52(15) . 3_565 ?
C7 Ag2 C7 119.53(16) 2_665 . ?
C7 Ag2 C7A 115.6(13) . 3_565 ?
C7 Ag2 C7A 8.7(11) 2_665 2_665 ?
C7 Ag2 C7A 8.7(11) 3_565 3_565 ?
C7 Ag2 C7A 124.7(13) 2_665 3_565 ?
C7 Ag2 C7A 124.7(13) . 2_665 ?
C7 Ag2 C7A 115.6(13) 3_565 2_665 ?
C7A Ag2 Ag1 44.0(7) 2_665 2_665 ?
C7A Ag2 Ag1 79.3(8) . 2_665 ?
C7A Ag2 Ag1 146.2(7) 2_665 . ?
C7A Ag2 Ag1 79.3(8) 2_665 3_565 ?
C7A Ag2 Ag1 44.0(7) . . ?
C7A Ag2 Ag1 146.2(6) . 3_565 ?
C7A Ag2 Ag1 79.3(8) 3_565 . ?
C7A Ag2 Ag1 146.2(6) 3_565 2_665 ?
C7A Ag2 Ag1 44.0(7) 3_565 3_565 ?
C7A Ag2 C7A 119.65(14) 2_665 3_565 ?
C7A Ag2 C7A 119.65(14) 3_565 . ?
C7A Ag2 C7A 119.65(14) 2_665 . ?
Ag1 C1 Ag3 81.8(4) . 14_456 ?
Ag1 C1 Ag3 81.3(4) . 3_565 ?
Ag1 C1 Ag3A 89.2(6) . 3_565 ?
Ag1 C1 Ag3A 92.0(9) . 14_456 ?
C2 C1 Ag1 165.4(9) . . ?
C2 C1 Ag3 111.3(9) . 3_565 ?
C2 C1 Ag3 103.0(10) . 14_456 ?
C2 C1 Ag3A 101.9(10) . 3_565 ?
C2 C1 Ag3A 90.8(13) . 14_456 ?
Ag3 C1 Ag3 97.4(5) 3_565 14_456 ?
Ag3 C1 Ag3A 108.5(9) 3_565 14_456 ?
Ag3 C1 Ag3A 13.2(6) 3_565 3_565 ?
Ag3 C1 Ag3A 109.2(10) 14_456 3_565 ?
Ag3 C1 Ag3A 14.0(8) 14_456 14_456 ?
C1 C2 C3 177.1(15) . . ?
C2 C3 C4 104(2) . . ?
C2 C3 C5 115.0(17) . . ?
C2 C3 C6 106(2) . . ?
C2 C3 C4A 107(2) . . ?
C2 C3 C5A 111(2) . . ?
C2 C3 C6A 110.7(15) . . ?
C5 C3 C4 111.1(16) . . ?
C5 C3 C6 111.7(16) . . ?
C6 C3 C4 108.4(15) . . ?
C4A C3 C5A 107.1(14) . . ?
C6A C3 C4A 110.9(15) . . ?
C6A C3 C5A 109.9(14) . . ?
Ag1 Ag3 Ag1 104.78(17) 2_665 15_556 ?
Ag1 Ag3 Ag1 103.38(13) . 15_556 ?
Ag1 Ag3 Ag1 105.55(19) 2_665 . ?
C1 Ag3 Ag1 148.2(3) 15_556 2_665 ?
C1 Ag3 Ag1 149.8(4) 2_665 . ?
C1 Ag3 Ag1 81.9(2) 15_556 . ?
C1 Ag3 Ag1 44.0(2) 15_556 15_556 ?
C1 Ag3 Ag1 45.0(2) 2_665 2_665 ?
C1 Ag3 Ag1 82.8(3) 2_665 15_556 ?
C1 Ag3 C1 119.26(18) 2_665 15_556 ?
C1 Ag3 C7 119.8(7) 15_556 . ?
C1 Ag3 C7 120.9(7) 2_665 . ?
C7 Ag3 Ag1 43.7(5) . . ?
C7 Ag3 Ag1 146.0(5) . 15_556 ?
C7 Ag3 Ag1 82.2(6) . 2_665 ?
C3 C4 H4A 115.4 . . ?
C3 C4 H4B 115.5 . . ?
C3 C4 H4C 96.7 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 124.4 . . ?
C3 C5 H5B 106.9 . . ?
C3 C5 H5C 95.9 . . ?
H5A C5 H5B 109.4 . . ?
H5A C5 H5C 109.6 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 107.0 . . ?
C3 C6 H6B 90.1 . . ?
C3 C6 H6C 129.1 . . ?
H6A C6 H6B 109.3 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Ag1 C7 Ag2 86.3(8) . . ?
Ag1 C7 Ag3 78.4(8) . . ?
Ag2 C7 Ag3 95.7(9) . . ?
C8 C7 Ag1 164(2) . . ?
C8 C7 Ag2 108(2) . . ?
C8 C7 Ag3 105.4(19) . . ?
C7 C8 C9 175(3) . . ?
C8 C9 C10 103(2) . . ?
C8 C9 C11 110(3) . . ?
C8 C9 C12 108(3) . . ?
C10 C9 C12 110.8(16) . . ?
C11 C9 C10 111.8(16) . . ?
C11 C9 C12 111.6(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ag1 Ag3A Ag1 90.9(10) 15_556 2_665 ?
Ag1 Ag3A Ag1 93.5(7) . 2_665 ?
Ag1 Ag3A Ag1 92.9(8) . 15_556 ?
C1 Ag3A Ag1 39.6(4) 2_665 2_665 ?
C1 Ag3A Ag1 74.4(8) 2_665 15_556 ?
C1 Ag3A Ag1 39.6(5) 15_556 15_556 ?
C1 Ag3A Ag1 127.7(15) 15_556 2_665 ?
C1 Ag3A Ag1 129.1(14) 2_665 . ?
C1 Ag3A Ag1 77.8(5) 15_556 . ?
C1 Ag3A C1 112.3(11) 15_556 2_665 ?
C1 Ag3A C8A 137.6(10) 15_556 . ?
C1 Ag3A C8A 108.5(9) 2_665 . ?
C7A Ag3A Ag1 41.3(8) . . ?
C7A Ag3A Ag1 77.9(11) . 2_665 ?
C7A Ag3A C1 116.1(12) . 2_665 ?
C7A Ag3A C8A 27.8(10) . . ?
C8A Ag3A Ag1 67.9(8) . . ?
C8A Ag3A Ag1 79.8(9) . 2_665 ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C5A H5AA 109.5 . . ?
C3 C5A H5AB 109.5 . . ?
C3 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3 C6A H6AA 109.5 . . ?
C3 C6A H6AB 109.5 . . ?
C3 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Ag1 C7A Ag2 79.4(9) . . ?
Ag1 C7A Ag3A 95.8(13) . . ?
Ag3A C7A Ag2 113.6(17) . . ?
C8A C7A Ag1 156(3) . . ?
C8A C7A Ag2 114(3) . . ?
C8A C7A Ag3A 96(3) . . ?
C7A C8A Ag3A 56(2) . . ?
C7A C8A C9A 172(4) . . ?
C9A C8A Ag3A 132(3) . . ?
C8A C9A C10A 109(3) . . ?
C8A C9A C11A 114(3) . . ?
C8A C9A C12A 98(4) . . ?
C11A C9A C10A 111.2(17) . . ?
C11A C9A C12A 111.9(18) . . ?
C12A C9A C10A 111.7(18) . . ?
C9A C10A H10D 115.0 . . ?
C9A C10A H10E 103.6 . . ?
C9A C10A H10F 109.6 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.4 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.3 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 C7A C8A Ag3A -119(7) . . . . ?
Ag2 C7A C8A Ag3A 119(3) . . . . ?
Ag3A C8A C9A C10A 101(3) . . . . ?
Ag3A C8A C9A C11A -134(3) . . . . ?
Ag3A C8A C9A C12A -15(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 141 electrons were 
found in a volume of 540Å³ in 4 voids per unit cell. 
This is consistent with the presence of in total
3[OH], 6[CH3OH] per Unit Cell 
which account for 135 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 7 0 ' '
2 0.000 0.000 0.500 165 47 '0.5 C4H18O6'
3 0.000 0.000 0.750 7 0 ' '
4 0.333 0.667 0.167 165 47 '0.5 C4H18O6'
5 0.333 0.667 0.417 8 0 ' '
6 0.333 0.667 0.917 8 0 ' '
7 0.667 0.333 0.833 166 47 '1 C2H9O3'
8 0.667 0.333 0.083 7 0 ' '
9 0.667 0.333 0.583 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cl@ag14-mo-ray_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2gp1qy
_database_code_depnum_ccdc_archive 'CCDC 2284350'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70.293 H102.879 Ag14, Cl'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.3356(8)
_cell_length_b                   16.3356(8)
_cell_length_c                   29.4449(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6804.7(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      26.2960
_cell_measurement_theta_min      2.0770
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  42.00   0.50   16.00    --  -13.50  38.00   0.00  192
  2  ω    -26.00  46.00   0.50   16.00    --   13.60  77.00 120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2246
_reflns_number_total             3403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C9 = C12-C9 = C10-C9
 1.53 with sigma of 0.01
 C6-C3 = C3-C5A = C4-C3 = C6A-C3 = C5-C3 = C4A-C3
 1.53 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C11-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10 \\sim C9 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C4A, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C10, C11, C9, C12
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Ag3A)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
6.a Riding coordinates:
 C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.63598(3) 0.47967(3) 0.39685(2) 0.0667(2) Uani 1 1 d . . . . .
Ag2 Ag 0.666667 0.333333 0.43851(2) 0.0661(2) Uani 1 3 d S T P A .
Ag3A Ag 0.8461(10) 0.5527(15) 0.3716(4) 0.0753(18) Uani 0.27(2) 1 d . . P A 2
Ag3 Ag 0.8252(3) 0.5213(4) 0.37004(9) 0.0595(6) Uani 0.73(2) 1 d . . P A 1
C3 C 0.3997(8) 0.4957(8) 0.3154(4) 0.140(3) Uani 1 1 d D U . . .
C6 C 0.3913(13) 0.4773(16) 0.2653(4) 0.129(7) Uani 0.566(16) 1 d D U P B 1
H6A H 0.336922 0.480604 0.253506 0.194 Uiso 0.566(16) 1 calc R U P B 1
H6B H 0.382353 0.414259 0.259519 0.194 Uiso 0.566(16) 1 calc R U P B 1
H6C H 0.449016 0.524927 0.250180 0.194 Uiso 0.566(16) 1 calc R U P B 1
C4 C 0.3041(15) 0.4094(18) 0.3308(12) 0.227(13) Uani 0.566(16) 1 d D U P B 1
H4A H 0.300395 0.403622 0.364011 0.340 Uiso 0.566(16) 1 d R U P B 1
H4B H 0.299225 0.352082 0.317561 0.340 Uiso 0.566(16) 1 d R U P B 1
H4C H 0.252095 0.417502 0.319611 0.340 Uiso 0.566(16) 1 d R U P B 1
C5 C 0.3858(13) 0.5665(11) 0.3381(7) 0.112(6) Uani 0.566(16) 1 d D U P B 1
H5A H 0.327964 0.535360 0.356342 0.167 Uiso 0.566(16) 1 calc R U P B 1
H5B H 0.380254 0.607297 0.315387 0.167 Uiso 0.566(16) 1 calc R U P B 1
H5C H 0.439964 0.604821 0.357921 0.167 Uiso 0.566(16) 1 calc R U P B 1
C5A C 0.3282(16) 0.4070(15) 0.2906(9) 0.125(8) Uani 0.434(16) 1 d D U P B 2
H5AA H 0.266939 0.379965 0.306013 0.188 Uiso 0.434(16) 1 calc R U P B 2
H5AB H 0.349894 0.360859 0.290660 0.188 Uiso 0.434(16) 1 calc R U P B 2
H5AC H 0.321773 0.422972 0.259268 0.188 Uiso 0.434(16) 1 calc R U P B 2
C6A C 0.348(2) 0.511(2) 0.3548(8) 0.159(12) Uani 0.434(16) 1 d D U P B 2
H6AA H 0.302021 0.527357 0.342876 0.238 Uiso 0.434(16) 1 calc R U P B 2
H6AB H 0.393606 0.562190 0.374192 0.238 Uiso 0.434(16) 1 calc R U P B 2
H6AC H 0.314724 0.452581 0.372724 0.238 Uiso 0.434(16) 1 calc R U P B 2
C7 C 0.7462(4) 0.5011(4) 0.43965(18) 0.0670(14) Uani 1 1 d . . . . .
C8 C 0.8019(6) 0.5280(5) 0.4690(2) 0.095(2) Uani 1 1 d . . . . .
C9 C 0.8642(7) 0.5530(7) 0.5098(3) 0.152(3) Uani 1 1 d D U . . .
C10 C 0.8290(11) 0.6009(12) 0.5436(4) 0.274(8) Uani 0.905(13) 1 d D U P C 1
H10A H 0.838543 0.660211 0.530526 0.411 Uiso 0.905(13) 1 calc R U P C 1
H10B H 0.864521 0.614139 0.572053 0.411 Uiso 0.905(13) 1 calc R U P C 1
H10C H 0.761581 0.558724 0.549625 0.411 Uiso 0.905(13) 1 calc R U P C 1
C11 C 0.8592(9) 0.4664(9) 0.5318(4) 0.230(7) Uani 0.905(13) 1 d D U P C 1
H11A H 0.793074 0.419580 0.538169 0.346 Uiso 0.905(13) 1 calc R U P C 1
H11B H 0.895239 0.484698 0.560167 0.346 Uiso 0.905(13) 1 calc R U P C 1
H11C H 0.885967 0.438906 0.511047 0.346 Uiso 0.905(13) 1 calc R U P C 1
C12 C 0.9617(8) 0.6204(9) 0.4923(4) 0.204(6) Uani 0.905(13) 1 d D U P C 1
H12A H 0.981131 0.587287 0.470934 0.306 Uiso 0.905(13) 1 calc R U P C 1
H12B H 1.006250 0.644411 0.517807 0.306 Uiso 0.905(13) 1 calc R U P C 1
H12C H 0.961343 0.673259 0.476839 0.306 Uiso 0.905(13) 1 calc R U P C 1
Cl1 Cl 0.666667 0.333333 0.333333 0.0402(6) Uani 1 6 d S T P . .
C4A C 0.4684(18) 0.5937(18) 0.2907(10) 0.195(12) Uani 0.434(16) 1 d D U P B 2
H4AA H 0.432687 0.608830 0.268802 0.292 Uiso 0.434(16) 1 d R U P B 2
H4AB H 0.517427 0.587170 0.274622 0.292 Uiso 0.434(16) 1 d R U P B 2
H4AC H 0.498077 0.644570 0.313102 0.292 Uiso 0.434(16) 1 d R U P B 2
C2 C 0.4681(5) 0.4759(5) 0.3383(2) 0.0812(18) Uani 1 1 d . U . . .
C1 C 0.5241(4) 0.4627(4) 0.35749(18) 0.0590(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9443(5) . ?
Ag1 Ag3A 3.151(16) 2_655 ?
Ag1 Ag3A 3.109(10) . ?
Ag1 Ag3A 3.063(14) 18_545 ?
Ag1 Ag3 2.922(4) . ?
Ag1 Ag3 2.846(4) 2_655 ?
Ag1 Ag3 2.957(3) 18_545 ?
Ag1 C7 2.079(6) . ?
Ag1 C1 2.063(5) . ?
Ag2 C7 2.374(6) . ?
Ag2 C7 2.375(6) 2_655 ?
Ag2 C7 2.375(6) 3_665 ?
Ag3A C7 2.452(9) . ?
Ag3A C2 2.672(13) 17 ?
Ag3A C1 2.344(10) 17 ?
Ag3A C1 2.433(12) 3_665 ?
Ag3 C7 2.356(7) . ?
Ag3 C1 2.443(6) 17 ?
Ag3 C1 2.344(6) 3_665 ?
C3 C6 1.498(13) . ?
C3 C4 1.559(17) . ?
C3 C5 1.448(13) . ?
C3 C5A 1.517(15) . ?
C3 C6A 1.527(17) . ?
C3 C4A 1.599(17) . ?
C3 C2 1.473(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9804 . ?
C4 H4B 0.9801 . ?
C4 H4C 0.9801 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 C8 1.170(8) . ?
C8 C9 1.494(11) . ?
C9 C10 1.543(9) . ?
C9 C11 1.520(9) . ?
C9 C12 1.504(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4A H4AA 0.9802 . ?
C4A H4AB 0.9799 . ?
C4A H4AC 0.9794 . ?
C2 C1 1.183(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag3A 126.5(4) . 18_545 ?
Ag2 Ag1 Ag3A 78.22(16) . 2_655 ?
Ag2 Ag1 Ag3A 78.9(3) . . ?
Ag2 Ag1 Ag3 118.18(10) . 18_545 ?
Ag3A Ag1 Ag3A 80.2(3) 18_545 2_655 ?
Ag3A Ag1 Ag3A 132.3(7) . 2_655 ?
Ag3A Ag1 Ag3A 80.8(3) 18_545 . ?
Ag3 Ag1 Ag2 74.36(8) 2_655 . ?
Ag3 Ag1 Ag2 73.26(9) . . ?
Ag3 Ag1 Ag3A 78.5(3) 18_545 2_655 ?
Ag3 Ag1 Ag3A 80.4(3) . 18_545 ?
Ag3 Ag1 Ag3A 124.8(4) . 2_655 ?
Ag3 Ag1 Ag3A 8.4(3) 18_545 18_545 ?
Ag3 Ag1 Ag3A 6.4(3) 2_655 2_655 ?
Ag3 Ag1 Ag3A 78.90(17) 2_655 18_545 ?
Ag3 Ag1 Ag3 118.46(16) 2_655 . ?
Ag3 Ag1 Ag3 75.17(7) . 18_545 ?
Ag3 Ag1 Ag3 76.30(7) 2_655 18_545 ?
C7 Ag1 Ag2 53.09(16) . . ?
C7 Ag1 Ag3A 51.9(2) . . ?
C7 Ag1 Ag3A 132.7(3) . 18_545 ?
C7 Ag1 Ag3A 130.7(2) . 2_655 ?
C7 Ag1 Ag3 53.01(17) . . ?
C7 Ag1 Ag3 128.14(18) . 18_545 ?
C7 Ag1 Ag3 127.38(18) . 2_655 ?
C1 Ag1 Ag2 128.62(15) . . ?
C1 Ag1 Ag3A 130.7(2) . . ?
C1 Ag1 Ag3A 49.9(3) . 18_545 ?
C1 Ag1 Ag3A 50.5(2) . 2_655 ?
C1 Ag1 Ag3 54.82(16) . 18_545 ?
C1 Ag1 Ag3 129.98(16) . . ?
C1 Ag1 Ag3 54.27(17) . 2_655 ?
C1 Ag1 C7 176.3(2) . . ?
Ag1 Ag2 Ag1 103.870(18) 2_655 . ?
Ag1 Ag2 Ag1 103.869(18) 3_665 . ?
Ag1 Ag2 Ag1 103.870(18) 3_665 2_655 ?
C7 Ag2 Ag1 44.43(14) 3_665 3_665 ?
C7 Ag2 Ag1 147.83(14) . 2_655 ?
C7 Ag2 Ag1 147.83(14) 3_665 . ?
C7 Ag2 Ag1 83.42(14) . 3_665 ?
C7 Ag2 Ag1 44.43(14) 2_655 2_655 ?
C7 Ag2 Ag1 147.83(14) 2_655 3_665 ?
C7 Ag2 Ag1 44.43(14) . . ?
C7 Ag2 Ag1 83.42(15) 3_665 2_655 ?
C7 Ag2 Ag1 83.42(14) 2_655 . ?
C7 Ag2 C7 119.979(8) 3_665 . ?
C7 Ag2 C7 119.980(8) 3_665 2_655 ?
C7 Ag2 C7 119.980(7) . 2_655 ?
Ag1 Ag3A Ag1 95.6(5) . 3_665 ?
Ag1 Ag3A Ag1 95.5(5) 17 3_665 ?
Ag1 Ag3A Ag1 96.4(4) 17 . ?
C7 Ag3A Ag1 135.2(7) . 17 ?
C7 Ag3A Ag1 77.9(4) . 3_665 ?
C7 Ag3A Ag1 41.9(2) . . ?
C7 Ag3A C2 106.6(4) . 17 ?
C2 Ag3A Ag1 67.8(2) 17 17 ?
C2 Ag3A Ag1 160.6(8) 17 3_665 ?
C2 Ag3A Ag1 77.4(2) 17 . ?
C1 Ag3A Ag1 134.0(8) 3_665 . ?
C1 Ag3A Ag1 40.9(3) 3_665 3_665 ?
C1 Ag3A Ag1 78.9(3) 17 . ?
C1 Ag3A Ag1 78.6(4) 3_665 17 ?
C1 Ag3A Ag1 42.3(2) 17 17 ?
C1 Ag3A Ag1 135.0(8) 17 3_665 ?
C1 Ag3A C7 116.2(5) 3_665 . ?
C1 Ag3A C7 118.2(4) 17 . ?
C1 Ag3A C2 26.2(2) 17 17 ?
C1 Ag3A C2 137.0(4) 3_665 17 ?
C1 Ag3A C1 118.4(5) 17 3_665 ?
Ag1 Ag3 Ag1 107.00(17) 3_665 . ?
Ag1 Ag3 Ag1 104.86(9) 3_665 17 ?
Ag1 Ag3 Ag1 102.97(9) . 17 ?
C7 Ag3 Ag1 147.6(2) . 17 ?
C7 Ag3 Ag1 85.97(19) . 3_665 ?
C7 Ag3 Ag1 44.83(16) . . ?
C7 Ag3 C1 118.1(2) . 17 ?
C1 Ag3 Ag1 45.58(14) 3_665 3_665 ?
C1 Ag3 Ag1 81.30(15) 17 . ?
C1 Ag3 Ag1 43.62(13) 17 17 ?
C1 Ag3 Ag1 151.7(3) 3_665 . ?
C1 Ag3 Ag1 82.15(15) 3_665 17 ?
C1 Ag3 Ag1 148.08(16) 17 3_665 ?
C1 Ag3 C7 123.8(2) 3_665 . ?
C1 Ag3 C1 117.95(16) 3_665 17 ?
C6 C3 C4 98.9(17) . . ?
C5 C3 C6 125.4(13) . . ?
C5 C3 C4 95.9(15) . . ?
C5 C3 C2 113.8(9) . . ?
C5A C3 C6A 107.2(18) . . ?
C5A C3 C4A 123.8(17) . . ?
C6A C3 C4A 110.7(18) . . ?
C2 C3 C6 114.1(9) . . ?
C2 C3 C4 101.3(14) . . ?
C2 C3 C5A 108.4(10) . . ?
C2 C3 C6A 103.4(12) . . ?
C2 C3 C4A 101.4(11) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 H4C 108.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5A H5AA 109.5 . . ?
C3 C5A H5AB 109.5 . . ?
C3 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3 C6A H6AA 109.5 . . ?
C3 C6A H6AB 109.5 . . ?
C3 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Ag1 C7 Ag2 82.5(2) . . ?
Ag1 C7 Ag3A 86.2(3) . . ?
Ag1 C7 Ag3 82.2(2) . . ?
Ag2 C7 Ag3A 105.7(5) . . ?
Ag3 C7 Ag2 95.4(2) . . ?
C8 C7 Ag1 163.0(5) . . ?
C8 C7 Ag2 108.6(5) . . ?
C8 C7 Ag3A 102.4(7) . . ?
C8 C7 Ag3 108.8(5) . . ?
C7 C8 C9 173.1(9) . . ?
C8 C9 C10 106.3(8) . . ?
C8 C9 C11 112.0(8) . . ?
C8 C9 C12 104.6(8) . . ?
C11 C9 C10 109.8(9) . . ?
C12 C9 C10 112.1(8) . . ?
C12 C9 C11 111.8(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4A H4AA 110.1 . . ?
C3 C4A H4AB 108.3 . . ?
C3 C4A H4AC 110.1 . . ?
H4AA C4A H4AB 109.4 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C2 Ag3A 119.4(7) . 18_545 ?
C1 C2 Ag3A 61.2(6) . 18_545 ?
C1 C2 C3 177.7(7) . . ?
Ag1 C1 Ag3A 87.8(5) . 18_545 ?
Ag1 C1 Ag3A 88.6(4) . 2_655 ?
Ag1 C1 Ag3 80.2(2) . 2_655 ?
Ag1 C1 Ag3 81.55(18) . 18_545 ?
Ag3A C1 Ag3A 113.8(8) 18_545 2_655 ?
Ag3A C1 Ag3 106.6(5) 18_545 2_655 ?
Ag3 C1 Ag3A 10.7(4) 2_655 2_655 ?
Ag3 C1 Ag3 97.0(3) 2_655 18_545 ?
C2 C1 Ag1 163.3(5) . . ?
C2 C1 Ag3A 106.4(6) . 2_655 ?
C2 C1 Ag3A 92.6(7) . 18_545 ?
C2 C1 Ag3 101.0(5) . 18_545 ?
C2 C1 Ag3 115.5(5) . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag3A C2 C1 Ag1 91.0(19) 18_545 . . . ?
Ag3A C2 C1 Ag3A -115.7(7) 18_545 . . 2_655 ?
C5A C3 C2 Ag3A 91.9(16) . . . 18_545 ?
C6A C3 C2 Ag3A -154.5(15) . . . 18_545 ?
C4A C3 C2 Ag3A -39.8(14) . . . 18_545 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 701Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1 OH, 10 MeOH per Unit Cell 
which account for 207 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 233 34 '1 C3H13O4'
2 0.333 0.667 0.167 234 33 '0.5 C7H30O9'
3 0.667 0.333 0.833 234 33 '0.5 C7H30O9'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ag14-ii-xga_100k
_audit_block_doi                 10.5517/ccdc.csd.cc2h9ryj
_database_code_depnum_ccdc_archive 'CCDC 2303298'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Ag14 II Ga 100K'
_chemical_formula_moiety         'C75 H117 Ag14, Cl, 0.167(H6 O6)'
_chemical_formula_sum            'C75 H118 Ag14 Cl O'
_chemical_formula_weight         2581.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.1523(6)
_cell_length_b                   16.1523(6)
_cell_length_c                   29.3979(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6642.3(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.04
_cell_measurement_theta_min      4.76
_shelx_estimated_absorpt_T_max   0.283
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    16.891
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0892 after correction.
The Ratio of minimum to maximum transmission is 0.5871.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3753
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12933
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.063
_diffrn_reflns_theta_max         53.063
_diffrn_reflns_theta_min         4.764
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2208
_reflns_number_total             2598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     403
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.019
_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/[σ²(Fo²)+(0.1103P)²+90.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C5B-C3B = C3B-C4B = C3B-C6B = C3-C4 = C3-C5
 1.54 with sigma of 0.02
 C6-C3
 1.54 with sigma of 0.02
 C12-C9 = C11-C9 = C10-C9
 1.54 with sigma of 0.02
 C3B-C2 = C3-C2
 1.5 with sigma of 0.02
 C9-C11B = C9-C12B = C9-C10B
 1.54 with sigma of 0.02
 C4-C5 \\sim C5-C6 \\sim C6-C4 \\sim C10-C11 \\sim C11-C12 \\sim C12-C10
 with sigma of 0.02
 C4B-C5B \\sim C5B-C6B \\sim C6B-C4B \\sim C10B-C11B \\sim C11B-C12B \\sim
C12B-C10B
 with sigma of 0.02
 C2-C3 \\sim C2-C3B
 with sigma of 0.01
3. Rigid bond restraints
 C3, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C4B \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C6B \\sim C4 \\sim C5B \\sim C4B \\sim C5 \\sim C6 \\sim C3 \\sim C3B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C10B) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6B)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3B) = Uanis(C3)
5. Rigid body (RIGU) restrains
 C9, C8, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3B, C4B, C6B, C5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Ag3B)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Fixed Sof: C4B(0.5) H4BA(0.5) H4BB(0.5) H4BC(0.5) C3B(0.5) C3(0.5) C5B(0.5)
 H5BA(0.5) H5BB(0.5) H5BC(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5) H6BC(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C10B(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C12B(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C11B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C11(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
 C12(0.5) H12D(0.5) H12E(0.5) H12F(0.5) C10(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 H1(0.166667)
7.a Riding coordinates:
 C4B(H4BA,H4BB,H4BC), C5(H5A,H5B,H5C), C6B(H6BA,H6BB,H6BC), C4(H4A,H4B,H4C),
 C6(H6A,H6B,H6C), C10(H10D,H10E,H10F), O1(H1)
7.b Idealised Me refined as rotating group:
 C5B(H5BA,H5BB,H5BC), C10B(H10A,H10B,H10C), C12B(H12A,H12B,H12C), C11B(H11A,
 H11B,H11C), C11(H11D,H11E,H11F), C12(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.36549(5) 0.51972(6) 0.60301(3) 0.0756(4) Uani 1 1 d . . . . .
Ag3 Ag 0.5256(4) 0.69850(15) 0.63121(8) 0.0701(6) Uani 0.830(18) 1 d . . P A 1
Ag2 Ag 0.333333 0.666667 0.56187(4) 0.0837(5) Uani 1 3 d S T P A .
Cl1 Cl 0.333333 0.666667 0.666667 0.0398(8) Uani 1 6 d S T P . .
C7 C 0.4784(7) 0.5366(6) 0.6430(4) 0.070(2) Uani 1 1 d . . . . .
C1 C 0.2546(9) 0.4969(9) 0.5608(4) 0.090(3) Uani 1 1 d . U . . .
C8 C 0.5374(9) 0.5280(8) 0.6612(5) 0.095(4) Uani 1 1 d . . . . .
C9 C 0.6185(10) 0.5199(10) 0.6789(6) 0.134(5) Uani 1 1 d D U . . .
Ag3B Ag 0.5644(19) 0.7150(11) 0.6205(7) 0.066(4) Uani 0.170(18) 1 d . . P A 2
C2 C 0.1996(13) 0.4767(13) 0.5300(6) 0.132(5) Uani 1 1 d D U . . .
C4B C 0.063(3) 0.384(3) 0.4905(19) 0.236(8) Uani 0.5 1 d D U P B 2
H4BA H 0.013803 0.386355 0.473326 0.354 Uiso 0.5 1 d R U P B 2
H4BB H 0.038873 0.357745 0.520145 0.354 Uiso 0.5 1 d R U P B 2
H4BC H 0.082293 0.343794 0.475046 0.354 Uiso 0.5 1 d R U P B 2
C3B C 0.158(2) 0.479(2) 0.4847(8) 0.182(7) Uani 0.5 1 d D U P B 2
C3 C 0.1171(17) 0.417(2) 0.4990(9) 0.182(7) Uani 0.5 1 d D U P B 1
C5B C 0.134(3) 0.559(3) 0.4753(14) 0.207(13) Uani 0.5 1 d D U P B 2
H5BA H 0.119832 0.579413 0.503526 0.310 Uiso 0.5 1 calc R U P B 2
H5BB H 0.079279 0.535199 0.455585 0.310 Uiso 0.5 1 calc R U P B 2
H5BC H 0.187604 0.612157 0.461061 0.310 Uiso 0.5 1 calc R U P B 2
C5 C 0.111(3) 0.323(3) 0.4849(13) 0.206(12) Uani 0.5 1 d D U P B 1
H5A H 0.142751 0.327457 0.456526 0.309 Uiso 0.5 1 d R U P B 1
H5B H 0.044501 0.276267 0.482136 0.309 Uiso 0.5 1 d R U P B 1
H5C H 0.139121 0.302867 0.508326 0.309 Uiso 0.5 1 d R U P B 1
C6B C 0.210(3) 0.470(4) 0.4421(14) 0.222(15) Uani 0.5 1 d D U P B 2
H6BA H 0.257388 0.532692 0.432515 0.333 Uiso 0.5 1 d R U P B 2
H6BB H 0.166228 0.437773 0.417495 0.333 Uiso 0.5 1 d R U P B 2
H6BC H 0.239968 0.434173 0.450945 0.333 Uiso 0.5 1 d R U P B 2
C4 C 0.139(3) 0.482(3) 0.4571(12) 0.195(13) Uani 0.5 1 d D U P B 1
H4A H 0.203710 0.533019 0.458494 0.292 Uiso 0.5 1 d R U P B 1
H4B H 0.096860 0.508259 0.455064 0.292 Uiso 0.5 1 d R U P B 1
H4C H 0.129890 0.443059 0.430914 0.292 Uiso 0.5 1 d R U P B 1
C6 C 0.0225(18) 0.398(2) 0.5210(9) 0.236(8) Uani 1 1 d D U . B 1
H6A H 0.033218 0.453533 0.537609 0.354 Uiso 1 1 d R U . B 1
H6B H -0.003282 0.343783 0.541099 0.354 Uiso 1 1 d R U . B 1
H6C H -0.021892 0.385873 0.496739 0.354 Uiso 1 1 d R U . B 1
C10B C 0.7062(19) 0.6190(16) 0.6834(13) 0.148(11) Uani 0.5 1 d D U P C 2
H10A H 0.728552 0.645479 0.653719 0.222 Uiso 0.5 1 calc R U P C 2
H10B H 0.755733 0.614429 0.699269 0.222 Uiso 0.5 1 calc R U P C 2
H10C H 0.689627 0.659732 0.700168 0.222 Uiso 0.5 1 calc R U P C 2
C12B C 0.637(2) 0.456(2) 0.6487(11) 0.145(11) Uani 0.5 1 d D U P C 2
H12A H 0.578471 0.408524 0.634946 0.217 Uiso 0.5 1 calc R U P C 2
H12B H 0.663216 0.424119 0.666588 0.217 Uiso 0.5 1 calc R U P C 2
H12C H 0.682075 0.493009 0.625408 0.217 Uiso 0.5 1 calc R U P C 2
C11B C 0.580(3) 0.476(3) 0.7256(10) 0.185(13) Uani 0.5 1 d D U P C 2
H11A H 0.603188 0.526229 0.747991 0.277 Uiso 0.5 1 calc R U P C 2
H11B H 0.602414 0.432667 0.733067 0.277 Uiso 0.5 1 calc R U P C 2
H11C H 0.511862 0.442719 0.725124 0.277 Uiso 0.5 1 calc R U P C 2
C11 C 0.690(3) 0.549(4) 0.6378(11) 0.207(15) Uani 0.5 1 d D U P C 1
H11D H 0.666244 0.497754 0.616091 0.310 Uiso 0.5 1 calc R U P C 1
H11E H 0.751485 0.561363 0.648734 0.310 Uiso 0.5 1 calc R U P C 1
H11F H 0.696928 0.605442 0.623582 0.310 Uiso 0.5 1 calc R U P C 1
C12 C 0.583(3) 0.4148(16) 0.6903(15) 0.189(14) Uani 0.5 1 d D U P C 1
H12D H 0.573503 0.379446 0.662714 0.284 Uiso 0.5 1 calc R U P C 1
H12E H 0.523921 0.388763 0.706712 0.284 Uiso 0.5 1 calc R U P C 1
H12F H 0.629919 0.410469 0.708765 0.284 Uiso 0.5 1 calc R U P C 1
C10 C 0.667(3) 0.585(3) 0.7191(12) 0.180(14) Uani 0.5 1 d D U P C 1
H10D H 0.689898 0.649174 0.709430 0.270 Uiso 0.5 1 d R U P C 1
H10E H 0.719918 0.576754 0.727690 0.270 Uiso 0.5 1 d R U P C 1
H10F H 0.624938 0.570454 0.744680 0.270 Uiso 0.5 1 d R U P C 1
O1 O 0.666667 0.333333 0.833333 0.35(4) Uiso 1 6 d S . P . .
H1 H 0.696090 0.394090 0.833760 0.519 Uiso 0.1667 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag3 2.872(3) . ?
Ag1 Ag3 2.937(2) 3_565 ?
Ag1 Ag3 2.922(3) 14_456 ?
Ag1 Ag2 2.9324(10) . ?
Ag1 C7 2.071(10) . ?
Ag1 C1 2.056(13) . ?
Ag1 Ag3B 3.31(3) 14_456 ?
Ag1 Ag3B 3.23(2) . ?
Ag1 Ag3B 3.072(8) 3_565 ?
Ag3 C7 2.389(10) 15_556 ?
Ag3 C7 2.355(9) . ?
Ag3 C1 2.383(13) 2_665 ?
Ag2 C1 2.376(12) 3_565 ?
Ag2 C1 2.376(12) 2_665 ?
Ag2 C1 2.376(12) . ?
C7 C8 1.159(14) . ?
C7 Ag3B 2.58(2) . ?
C7 Ag3B 2.460(16) 14_456 ?
C1 Ag3B 2.283(16) 3_565 ?
C1 C2 1.193(18) . ?
C8 C9 1.476(16) . ?
C9 C10B 1.523(17) . ?
C9 C12B 1.508(17) . ?
C9 C11B 1.524(18) . ?
C9 C11 1.575(18) . ?
C9 C12 1.533(17) . ?
C9 C10 1.509(17) . ?
C2 C3B 1.505(14) . ?
C2 C3 1.500(14) . ?
C4B H4BA 0.9601 . ?
C4B H4BB 0.9602 . ?
C4B H4BC 0.9604 . ?
C4B C3B 1.541(19) . ?
C3B C5B 1.550(19) . ?
C3B C6B 1.553(19) . ?
C3 C5 1.545(19) . ?
C3 C4 1.536(19) . ?
C3 C6 1.539(19) . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C5 H5A 0.9596 . ?
C5 H5B 0.9598 . ?
C5 H5C 0.9602 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9599 . ?
C6B H6BC 0.9599 . ?
C4 H4A 0.9602 . ?
C4 H4B 0.9605 . ?
C4 H4C 0.9597 . ?
C6 H6A 0.9598 . ?
C6 H6B 0.9599 . ?
C6 H6C 0.9603 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C10 H10D 0.9599 . ?
C10 H10E 0.9605 . ?
C10 H10F 0.9600 . ?
O1 H1 0.8501 17_556 ?
O1 H1 0.8501 2_655 ?
O1 H1 0.8500 18_546 ?
O1 H1 0.8501 3_665 ?
O1 H1 0.8501 . ?
O1 H1 0.8501 16_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag3 Ag1 Ag3 75.78(9) . 14_456 ?
Ag3 Ag1 Ag3 118.6(2) . 3_565 ?
Ag3 Ag1 Ag3 74.79(11) 14_456 3_565 ?
Ag3 Ag1 Ag2 74.94(5) . . ?
Ag3 Ag1 Ag2 118.51(11) 14_456 . ?
Ag3 Ag1 Ag3B 11.7(5) 3_565 3_565 ?
Ag3 Ag1 Ag3B 9.1(3) 14_456 14_456 ?
Ag3 Ag1 Ag3B 77.52(13) . 14_456 ?
Ag3 Ag1 Ag3B 81.2(3) 3_565 14_456 ?
Ag3 Ag1 Ag3B 80.8(4) 14_456 3_565 ?
Ag3 Ag1 Ag3B 130.3(7) . 3_565 ?
Ag2 Ag1 Ag3 73.98(6) . 3_565 ?
Ag2 Ag1 Ag3B 76.52(11) . . ?
Ag2 Ag1 Ag3B 79.0(2) . 3_565 ?
Ag2 Ag1 Ag3B 127.2(3) . 14_456 ?
C7 Ag1 Ag3 54.0(3) . 14_456 ?
C7 Ag1 Ag3 128.8(3) . 3_565 ?
C7 Ag1 Ag3 54.0(3) . . ?
C7 Ag1 Ag2 129.0(3) . . ?
C7 Ag1 Ag3B 133.6(4) . 3_565 ?
C7 Ag1 Ag3B 53.1(3) . . ?
C7 Ag1 Ag3B 47.8(4) . 14_456 ?
C1 Ag1 Ag3 53.6(4) . 3_565 ?
C1 Ag1 Ag3 128.3(4) . 14_456 ?
C1 Ag1 Ag3 128.3(4) . . ?
C1 Ag1 Ag2 53.5(3) . . ?
C1 Ag1 C7 176.4(4) . . ?
C1 Ag1 Ag3B 48.0(5) . 3_565 ?
C1 Ag1 Ag3B 128.6(4) . . ?
C1 Ag1 Ag3B 134.0(5) . 14_456 ?
Ag3B Ag1 Ag3B 86.0(6) 3_565 14_456 ?
Ag3B Ag1 Ag3B 139.3(10) 3_565 . ?
Ag3B Ag1 Ag3B 83.6(3) . 14_456 ?
Ag1 Ag3 Ag1 103.42(11) 15_556 2_665 ?
Ag1 Ag3 Ag1 105.06(14) . 15_556 ?
Ag1 Ag3 Ag1 105.61(13) . 2_665 ?
C7 Ag3 Ag1 81.7(2) 15_556 2_665 ?
C7 Ag3 Ag1 82.6(3) . 15_556 ?
C7 Ag3 Ag1 150.2(3) . 2_665 ?
C7 Ag3 Ag1 45.4(3) . . ?
C7 Ag3 Ag1 149.1(3) 15_556 . ?
C7 Ag3 Ag1 44.5(3) 15_556 15_556 ?
C7 Ag3 C7 119.29(16) . 15_556 ?
C7 Ag3 C1 122.9(4) . 2_665 ?
C1 Ag3 Ag1 43.9(3) 2_665 2_665 ?
C1 Ag3 Ag1 84.9(3) 2_665 . ?
C1 Ag3 Ag1 147.1(3) 2_665 15_556 ?
C1 Ag3 C7 117.7(4) 2_665 15_556 ?
Ag1 Ag2 Ag1 104.17(3) 3_565 . ?
Ag1 Ag2 Ag1 104.17(3) 2_665 . ?
Ag1 Ag2 Ag1 104.17(3) 3_565 2_665 ?
C1 Ag2 Ag1 83.6(3) 2_665 . ?
C1 Ag2 Ag1 44.0(3) 3_565 3_565 ?
C1 Ag2 Ag1 147.8(3) 3_565 . ?
C1 Ag2 Ag1 147.8(3) 2_665 3_565 ?
C1 Ag2 Ag1 44.0(3) . . ?
C1 Ag2 Ag1 44.0(3) 2_665 2_665 ?
C1 Ag2 Ag1 83.6(3) 3_565 2_665 ?
C1 Ag2 Ag1 147.8(3) . 2_665 ?
C1 Ag2 Ag1 83.6(3) . 3_565 ?
C1 Ag2 C1 119.983(19) 3_565 . ?
C1 Ag2 C1 119.98(2) 3_565 2_665 ?
C1 Ag2 C1 119.983(15) 2_665 . ?
Ag1 C7 Ag3 80.6(3) . . ?
Ag1 C7 Ag3 81.5(3) . 14_456 ?
Ag1 C7 Ag3B 93.6(7) . 14_456 ?
Ag1 C7 Ag3B 87.0(4) . . ?
Ag3 C7 Ag3 97.2(4) . 14_456 ?
Ag3 C7 Ag3B 107.7(6) . 14_456 ?
Ag3 C7 Ag3B 14.8(6) 14_456 14_456 ?
C8 C7 Ag1 165.5(8) . . ?
C8 C7 Ag3 111.8(8) . . ?
C8 C7 Ag3 103.4(10) . 14_456 ?
C8 C7 Ag3B 89.6(12) . 14_456 ?
C8 C7 Ag3B 103.6(9) . . ?
Ag3B C7 Ag3B 119.6(10) 14_456 . ?
Ag1 C1 Ag3 82.5(4) . 3_565 ?
Ag1 C1 Ag2 82.5(4) . . ?
Ag1 C1 Ag3B 90.0(6) . 3_565 ?
Ag2 C1 Ag3 95.8(4) . 3_565 ?
Ag3B C1 Ag3 15.3(7) 3_565 3_565 ?
Ag3B C1 Ag2 110.1(9) 3_565 . ?
C2 C1 Ag1 165.8(13) . . ?
C2 C1 Ag3 109.7(13) . 3_565 ?
C2 C1 Ag2 102.8(13) . . ?
C2 C1 Ag3B 100.3(14) . 3_565 ?
C7 C8 C9 173.1(16) . . ?
C8 C9 C10B 109.7(15) . . ?
C8 C9 C12B 110.2(15) . . ?
C8 C9 C11B 100.8(18) . . ?
C8 C9 C11 105(2) . . ?
C8 C9 C12 108.6(17) . . ?
C8 C9 C10 113.0(17) . . ?
C10B C9 C11B 110.8(14) . . ?
C12B C9 C10B 112.0(13) . . ?
C12B C9 C11B 112.7(13) . . ?
C12 C9 C11 108.0(13) . . ?
C10 C9 C11 110.2(14) . . ?
C10 C9 C12 111.8(14) . . ?
Ag1 Ag3B Ag1 92.0(6) 2_665 15_556 ?
Ag1 Ag3B Ag1 94.5(5) 2_665 . ?
Ag1 Ag3B Ag1 89.4(8) . 15_556 ?
C7 Ag3B Ag1 129.4(10) . 2_665 ?
C7 Ag3B Ag1 38.6(4) 15_556 15_556 ?
C7 Ag3B Ag1 71.8(7) . 15_556 ?
C7 Ag3B Ag1 77.9(4) 15_556 2_665 ?
C7 Ag3B Ag1 125.8(12) 15_556 . ?
C7 Ag3B Ag1 39.9(4) . . ?
C7 Ag3B C7 108.5(9) 15_556 . ?
C1 Ag3B Ag1 42.0(3) 2_665 2_665 ?
C1 Ag3B Ag1 129.9(10) 2_665 15_556 ?
C1 Ag3B Ag1 78.6(5) 2_665 . ?
C1 Ag3B C7 118.8(5) 2_665 15_556 ?
C1 Ag3B C7 117.5(7) 2_665 . ?
C1 C2 C3B 162(2) . . ?
C1 C2 C3 160(2) . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.4 . . ?
C3B C4B H4BA 109.1 . . ?
C3B C4B H4BB 121.4 . . ?
C3B C4B H4BC 97.0 . . ?
C2 C3B C4B 96(3) . . ?
C2 C3B C5B 119(3) . . ?
C2 C3B C6B 116(3) . . ?
C4B C3B C5B 108.4(16) . . ?
C4B C3B C6B 108.2(16) . . ?
C5B C3B C6B 107.9(15) . . ?
C2 C3 C5 113(2) . . ?
C2 C3 C4 103(2) . . ?
C2 C3 C6 111(2) . . ?
C4 C3 C5 109.8(15) . . ?
C4 C3 C6 109.9(15) . . ?
C6 C3 C5 110.3(15) . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3 C5 H5A 112.6 . . ?
C3 C5 H5B 106.5 . . ?
C3 C5 H5C 109.3 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.4 . . ?
C3B C6B H6BA 109.0 . . ?
C3B C6B H6BB 112.0 . . ?
C3B C6B H6BC 107.5 . . ?
H6BA C6B H6BB 109.4 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 112.4 . . ?
C3 C4 H4C 106.9 . . ?
H4A C4 H4B 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 112.4 . . ?
C3 C6 H6C 107.1 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.4 . . ?
C9 C10B H10A 109.5 . . ?
C9 C10B H10B 109.5 . . ?
C9 C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C9 C12B H12A 109.5 . . ?
C9 C12B H12B 109.5 . . ?
C9 C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C9 C11B H11A 109.5 . . ?
C9 C11B H11B 109.5 . . ?
C9 C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
C9 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
C9 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C9 C10 H10D 107.8 . . ?
C9 C10 H10E 107.6 . . ?
C9 C10 H10F 113.0 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.4 . . ?
H1 O1 H1 60.0 2_655 18_546 ?
H1 O1 H1 120.0 2_655 3_665 ?
H1 O1 H1 120.0 . 3_665 ?
H1 O1 H1 180.0 3_665 18_546 ?
H1 O1 H1 60.0 . 18_546 ?
H1 O1 H1 60.0 16_656 2_655 ?
H1 O1 H1 60.0 16_656 3_665 ?
H1 O1 H1 60.0 . 17_556 ?
H1 O1 H1 60.0 17_556 3_665 ?
H1 O1 H1 120.0 16_656 17_556 ?
H1 O1 H1 120.0 16_656 18_546 ?
H1 O1 H1 180.0 2_655 17_556 ?
H1 O1 H1 120.0 17_556 18_546 ?
H1 O1 H1 180.0 . 16_656 ?
H1 O1 H1 120.0 . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 C1 C2 C3B -71(9) . . . . ?
Ag1 C1 C2 C3 83(10) . . . . ?
Ag3 C1 C2 C3 -66(6) 3_565 . . . ?
Ag2 C1 C2 C3B 40(7) . . . . ?
Ag2 C1 C2 C3 -167(6) . . . . ?
C1 C2 C3B C4B 173(6) . . . . ?
C1 C2 C3B C5B -72(7) . . . . ?
C1 C2 C3B C6B 59(7) . . . . ?
C1 C2 C3 C5 -46(7) . . . . ?
C1 C2 C3 C4 -164(6) . . . . ?
C1 C2 C3 C6 78(6) . . . . ?
Ag3B C1 C2 C3B 153(7) 3_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cl@ag14-bf4
_audit_block_doi                 10.5517/ccdc.csd.cc2hpf4s
_database_code_depnum_ccdc_archive 'CCDC 2314495'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Ag14, 1(Cl), 1[B1F4]'
_chemical_formula_sum            'C72 H108 Ag14 B Cl F4'
_chemical_formula_weight         2606.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.5410(9)
_cell_length_b                   16.5410(9)
_cell_length_c                   29.8249(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7067.0(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      26.9460
_cell_measurement_theta_min      2.9780
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            9459
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  79.00   0.50    4.00    --  -10.60  38.00  30.00  180
  2  ω    -20.00  59.00   0.50    4.00    --   10.90  57.00 150.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099316000
_diffrn_orient_matrix_UB_12      -0.0413869000
_diffrn_orient_matrix_UB_13      -0.0115953000
_diffrn_orient_matrix_UB_21      0.0470637000
_diffrn_orient_matrix_UB_22      0.0111110000
_diffrn_orient_matrix_UB_23      0.0027454000
_diffrn_orient_matrix_UB_31      -0.0118586000
_diffrn_orient_matrix_UB_32      -0.0248046000
_diffrn_orient_matrix_UB_33      0.0205775000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2404
_reflns_number_total             3550
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00092(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 = C5-C3 = C6-C3 = C10A-C9 = C12-C9 = C11A-C9 = C10-C9 = C11-C9 = C12A-C9
 1.54 with sigma of 0.02
 C4A-C3 = C5A-C3 = C6A-C3
 1.54 with sigma of 0.02
 C4-C5 \\sim C5-C6 \\sim C6-C4
 with sigma of 0.02
 C10-C11 \\sim C11-C12 \\sim C12-C10
 with sigma of 0.02
 C10A-C11A \\sim C11A-C12A \\sim C12A-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C9, C10A, C12, C11A, C10, C12A, C11, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
6.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C5(H5A,H5B,
 H5C), C12A(H12D,H12E,H12F), C11A(H11D,H11E,H11F), C5A(H5AA,H5AB,H5AC)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C10A(H10D,H10E,H10F), C6A(H6AA,H6AB,H6AC),
 C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.52170(3) 0.36500(3) 0.39713(2) 0.0752(2) Uani 1 1 d . . . . .
Ag02 Ag 0.666667 0.333333 0.43799(2) 0.0754(3) Uani 1 3 d S T P . .
Ag03 Ag 0.47425(3) 0.17370(3) 0.36931(2) 0.0787(2) Uani 1 1 d . . . . .
Cl04 Cl 0.666667 0.333333 0.333333 0.0549(6) Uani 1 6 d S T P . .
C1 C 0.5396(4) 0.4757(4) 0.35777(17) 0.0732(13) Uani 1 1 d . . . . .
C7 C 0.5012(4) 0.2560(4) 0.43882(16) 0.0739(13) Uani 1 1 d . U . . .
C9 C 0.4435(7) 0.1344(6) 0.5060(3) 0.142(3) Uani 1 1 d D U . . .
C2 C 0.5294(5) 0.5339(5) 0.3396(2) 0.0912(18) Uani 1 1 d . . . . .
C8 C 0.4756(4) 0.1991(4) 0.4680(2) 0.0909(17) Uani 1 1 d . U . . .
C10 C 0.412(3) 0.0362(14) 0.4844(9) 0.177(11) Uani 0.44(3) 1 d D U . A 1
H10A H 0.389428 -0.011497 0.507905 0.265 Uiso 0.44(3) 1 calc R . . A 1
H10B H 0.362048 0.021150 0.462675 0.265 Uiso 0.44(3) 1 calc R . . A 1
H10C H 0.465375 0.037880 0.469065 0.265 Uiso 0.44(3) 1 calc R . . A 1
C3 C 0.5159(7) 0.6076(6) 0.3197(3) 0.138(3) Uani 1 1 d D U . . .
C11 C 0.5192(17) 0.158(2) 0.5388(9) 0.169(11) Uani 0.44(3) 1 d D U . A 1
H11A H 0.495471 0.113726 0.563743 0.254 Uiso 0.44(3) 1 calc R . . A 1
H11B H 0.570849 0.155520 0.524205 0.254 Uiso 0.44(3) 1 calc R . . A 1
H11C H 0.541555 0.221507 0.550307 0.254 Uiso 0.44(3) 1 calc R . . A 1
C12 C 0.356(2) 0.134(2) 0.5254(11) 0.178(12) Uani 0.44(3) 1 d D U . A 1
H12A H 0.332021 0.091771 0.551093 0.267 Uiso 0.44(3) 1 calc R . . A 1
H12B H 0.373501 0.197659 0.535212 0.267 Uiso 0.44(3) 1 calc R . . A 1
H12C H 0.307742 0.113871 0.502281 0.267 Uiso 0.44(3) 1 calc R . . A 1
C6 C 0.5374(14) 0.6210(11) 0.2725(4) 0.161(7) Uani 0.650(15) 1 d D U . B 1
H6A H 0.603036 0.639341 0.267877 0.242 Uiso 0.650(15) 1 calc GR . . B 1
H6B H 0.526258 0.670142 0.261037 0.242 Uiso 0.650(15) 1 calc GR . . B 1
H6C H 0.497461 0.562640 0.256389 0.242 Uiso 0.650(15) 1 calc GR . . B 1
C4 C 0.4362(11) 0.6113(12) 0.3348(6) 0.148(6) Uani 0.650(15) 1 d D U . B 1
H4A H 0.403834 0.618783 0.308983 0.222 Uiso 0.650(15) 1 calc GR . . B 1
H4B H 0.455964 0.664309 0.355197 0.222 Uiso 0.650(15) 1 calc GR . . B 1
H4C H 0.393890 0.553268 0.350563 0.222 Uiso 0.650(15) 1 calc GR . . B 1
C5 C 0.6022(15) 0.7059(15) 0.3402(10) 0.307(16) Uani 0.650(15) 1 d D U . B 1
H5A H 0.662067 0.711440 0.331818 0.460 Uiso 0.650(15) 1 calc R . . B 1
H5B H 0.598513 0.758918 0.327908 0.460 Uiso 0.650(15) 1 calc R . . B 1
H5C H 0.597100 0.705527 0.372907 0.460 Uiso 0.650(15) 1 calc R . . B 1
C10A C 0.419(2) 0.1779(14) 0.5461(6) 0.173(9) Uani 0.56(3) 1 d D U . A 2
H10D H 0.363075 0.181059 0.539065 0.260 Uiso 0.56(3) 1 calc GR . . A 2
H10E H 0.471427 0.240898 0.551752 0.260 Uiso 0.56(3) 1 calc GR . . A 2
H10F H 0.408039 0.139144 0.572788 0.260 Uiso 0.56(3) 1 calc GR . . A 2
C12A C 0.5243(13) 0.116(2) 0.5208(10) 0.189(10) Uani 0.56(3) 1 d D U . A 2
H12D H 0.503405 0.073066 0.546227 0.283 Uiso 0.56(3) 1 calc R . . A 2
H12E H 0.541081 0.089321 0.495733 0.283 Uiso 0.56(3) 1 calc R . . A 2
H12F H 0.578941 0.175589 0.529700 0.283 Uiso 0.56(3) 1 calc R . . A 2
C11A C 0.3635(16) 0.0424(13) 0.4923(8) 0.170(9) Uani 0.56(3) 1 d D U . A 2
H11D H 0.342725 -0.000160 0.518020 0.255 Uiso 0.56(3) 1 calc R . . A 2
H11E H 0.311992 0.050886 0.481901 0.255 Uiso 0.56(3) 1 calc R . . A 2
H11F H 0.383086 0.016116 0.468033 0.255 Uiso 0.56(3) 1 calc R . . A 2
C6A C 0.503(3) 0.660(2) 0.3586(9) 0.168(12) Uani 0.350(15) 1 d D U . B 2
H6AA H 0.436813 0.629217 0.367055 0.252 Uiso 0.350(15) 1 calc GR . . B 2
H6AB H 0.523514 0.724615 0.349397 0.252 Uiso 0.350(15) 1 calc GR . . B 2
H6AC H 0.540026 0.660877 0.384354 0.252 Uiso 0.350(15) 1 calc GR . . B 2
C4A C 0.6081(14) 0.6815(17) 0.2989(10) 0.133(9) Uani 0.350(15) 1 d D U . B 2
H4AA H 0.659615 0.694496 0.319330 0.199 Uiso 0.350(15) 1 calc GR . . B 2
H4AB H 0.605963 0.738869 0.293720 0.199 Uiso 0.350(15) 1 calc GR . . B 2
H4AC H 0.617805 0.658354 0.270294 0.199 Uiso 0.350(15) 1 calc GR . . B 2
C5A C 0.423(2) 0.5470(17) 0.2927(11) 0.200(16) Uani 0.350(15) 1 d D U . B 2
H5AA H 0.405392 0.588133 0.277324 0.300 Uiso 0.350(15) 1 calc R . . B 2
H5AB H 0.432780 0.508810 0.270629 0.300 Uiso 0.350(15) 1 calc R . . B 2
H5AC H 0.373333 0.506245 0.313489 0.300 Uiso 0.350(15) 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Ag02 2.9606(5) . ?
Ag01 Ag03 2.9300(6) 3_665 ?
Ag01 Ag03 2.9864(6) 17 ?
Ag01 Ag03 2.9720(6) . ?
Ag01 C1 2.068(5) . ?
Ag01 C7 2.073(5) . ?
Ag02 C7 2.372(5) 3_665 ?
Ag02 C7 2.372(5) . ?
Ag02 C7 2.372(5) 2_655 ?
Ag03 C1 2.368(5) 2_655 ?
Ag03 C1 2.418(5) 18_545 ?
Ag03 C7 2.396(5) . ?
C1 C2 1.188(7) . ?
C7 C8 1.194(7) . ?
C9 C8 1.463(9) . ?
C9 C10 1.574(16) . ?
C9 C11 1.480(17) . ?
C9 C12 1.559(16) . ?
C9 C10A 1.548(14) . ?
C9 C12A 1.571(15) . ?
C9 C11A 1.489(15) . ?
C2 C3 1.470(10) . ?
C3 C6 1.442(13) . ?
C3 C4 1.424(13) . ?
C3 C5 1.653(16) . ?
C3 C6A 1.531(17) . ?
C3 C4A 1.529(16) . ?
C3 C5A 1.571(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag02 Ag01 Ag03 119.13(2) . 17 ?
Ag02 Ag01 Ag03 74.494(13) . . ?
Ag03 Ag01 Ag02 75.117(14) 3_665 . ?
Ag03 Ag01 Ag03 119.88(2) 3_665 . ?
Ag03 Ag01 Ag03 75.490(14) . 17 ?
Ag03 Ag01 Ag03 76.116(14) 3_665 17 ?
C1 Ag01 Ag02 128.35(14) . . ?
C1 Ag01 Ag03 128.97(14) . . ?
C1 Ag01 Ag03 53.24(14) . 3_665 ?
C1 Ag01 Ag03 53.48(14) . 17 ?
C1 Ag01 C7 177.4(2) . . ?
C7 Ag01 Ag02 52.71(14) . . ?
C7 Ag01 Ag03 127.76(14) . 3_665 ?
C7 Ag01 Ag03 53.16(15) . . ?
C7 Ag01 Ag03 128.64(15) . 17 ?
Ag01 Ag02 Ag01 104.230(17) 3_665 . ?
Ag01 Ag02 Ag01 104.231(17) 2_655 3_665 ?
Ag01 Ag02 Ag01 104.231(17) 2_655 . ?
C7 Ag02 Ag01 147.81(13) 2_655 . ?
C7 Ag02 Ag01 147.81(13) 3_665 2_655 ?
C7 Ag02 Ag01 83.40(14) 3_665 . ?
C7 Ag02 Ag01 44.07(13) . . ?
C7 Ag02 Ag01 44.07(13) 3_665 3_665 ?
C7 Ag02 Ag01 83.40(14) . 2_655 ?
C7 Ag02 Ag01 147.81(13) . 3_665 ?
C7 Ag02 Ag01 44.07(13) 2_655 2_655 ?
C7 Ag02 Ag01 83.40(14) 2_655 3_665 ?
C7 Ag02 C7 119.990(5) 2_655 . ?
C7 Ag02 C7 119.989(4) 3_665 . ?
C7 Ag02 C7 119.989(6) 2_655 3_665 ?
Ag01 Ag03 Ag01 104.71(2) 2_655 . ?
Ag01 Ag03 Ag01 103.050(17) . 18_545 ?
Ag01 Ag03 Ag01 104.074(18) 2_655 18_545 ?
C1 Ag03 Ag01 82.39(12) 2_655 18_545 ?
C1 Ag03 Ag01 44.38(13) 2_655 2_655 ?
C1 Ag03 Ag01 43.42(13) 18_545 18_545 ?
C1 Ag03 Ag01 81.91(12) 18_545 . ?
C1 Ag03 Ag01 148.17(13) 2_655 . ?
C1 Ag03 Ag01 146.80(13) 18_545 2_655 ?
C1 Ag03 C1 119.18(8) 2_655 18_545 ?
C1 Ag03 C7 121.63(18) 2_655 . ?
C7 Ag03 Ag01 83.66(12) . 2_655 ?
C7 Ag03 Ag01 43.83(13) . . ?
C7 Ag03 Ag01 146.29(13) . 18_545 ?
C7 Ag03 C1 119.17(18) . 18_545 ?
Ag01 C1 Ag03 82.38(18) . 3_665 ?
Ag01 C1 Ag03 83.10(18) . 17 ?
Ag03 C1 Ag03 99.30(18) 3_665 17 ?
C2 C1 Ag01 163.9(5) . . ?
C2 C1 Ag03 101.6(4) . 17 ?
C2 C1 Ag03 111.6(5) . 3_665 ?
Ag01 C7 Ag02 83.23(18) . . ?
Ag01 C7 Ag03 83.01(17) . . ?
Ag02 C7 Ag03 97.71(17) . . ?
C8 C7 Ag01 164.2(5) . . ?
C8 C7 Ag02 106.9(5) . . ?
C8 C7 Ag03 106.9(5) . . ?
C8 C9 C10 104.5(12) . . ?
C8 C9 C11 111.6(13) . . ?
C8 C9 C12 106.6(11) . . ?
C8 C9 C10A 109.9(9) . . ?
C8 C9 C12A 108.9(10) . . ?
C8 C9 C11A 110.4(12) . . ?
C11 C9 C10 110.2(11) . . ?
C11 C9 C12 114.5(11) . . ?
C12 C9 C10 109.0(11) . . ?
C10A C9 C12A 108.2(10) . . ?
C11A C9 C10A 112.4(10) . . ?
C11A C9 C12A 106.8(11) . . ?
C1 C2 C3 176.8(7) . . ?
C7 C8 C9 175.7(7) . . ?
C2 C3 C5 104.6(14) . . ?
C2 C3 C6A 106.7(12) . . ?
C2 C3 C4A 108.8(10) . . ?
C2 C3 C5A 100.5(10) . . ?
C6 C3 C2 113.3(8) . . ?
C6 C3 C5 100.6(10) . . ?
C4 C3 C2 115.8(8) . . ?
C4 C3 C6 117.7(10) . . ?
C4 C3 C5 101.7(10) . . ?
C6A C3 C4A 102.7(18) . . ?
C6A C3 C5A 112(2) . . ?
C4A C3 C5A 124.6(17) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.262 7.9 0.0 ?
2 0.000 0.000 0.500 205.5 0.0 '0.166667 B1F4'
3 0.000 0.000 0.738 7.9 0.0 ?
4 0.333 0.667 0.167 205.5 0.0 '0.166667 B1F4'
5 0.333 0.667 0.404 7.9 0.0 '0.166667 B1F4'
6 0.333 0.667 0.929 7.9 0.0 ?
7 0.667 0.333 0.833 205.5 0.0 ?
8 0.667 0.333 0.071 7.9 0.0 ?
9 0.667 0.333 0.596 7.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.677
_oxdiff_exptl_absorpt_empirical_full_min 0.409
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ag14-ii-xga_300k
_audit_block_doi                 10.5517/ccdc.csd.cc2h9rzk
_database_code_depnum_ccdc_archive 'CCDC 2303299'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_ag14-ii-xga_300k    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The relatively low resolution of the data was caused by the weak diffraction ability of the crystal at high temperature, which increases the thermal vibration of the structure.
;
_vrf_PLAT342_ag14-ii-xga_300k    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02857 Ang.
RESPONSE: The low bond precison on C-C bonds was caused by the relatively high thermal vibration and the relatively low resolution of the diffraction data due to the high temperature
;
# Added during the CSD deposition process: Tuesday 24 October 2023 03:36 PM
# end Validation Reply Form

_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'AG14 II Ga 300K'
_chemical_formula_moiety         'C72 H108 Ag14, Cl, 0.167(H6 O6)'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.438(3)
_cell_length_b                   16.438(3)
_cell_length_c                   29.900(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6996(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      47.26
_cell_measurement_theta_min      4.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.028
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.4129
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1430 before and 0.1026 after correction.
The Ratio of minimum to maximum transmission is 0.5502.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7045
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        42.493
_diffrn_reflns_theta_max         42.493
_diffrn_reflns_theta_min         4.681
_diffrn_ambient_temperature      302.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1342
_reflns_number_total             1645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.043
_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/[σ²(Fo²)+(0.1114P)²+150.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C5-C009 = C3-C009 = C009-C008 = C4-C00A = C1-C00A = C6-C00A
 1.54 with sigma of 0.02
 C2-C009 = C7-C009 = C10-C009
 1.54 with sigma of 0.02
 C6-C00A
 1.5 with sigma of 0.02
 C009-C007
 1.54 with sigma of 0.01
 C00B-C00A
 1.54 with sigma of 0.01
 C00A-C6
 1.54 with sigma of 0.01
 C007-C005
 1.2 with sigma of 0.02
 C00B-C006
 1.2 with sigma of 0.02
 C1-C4 \\sim C4-C6 \\sim C6-C1 \\sim C3-C5 \\sim C5-C008 \\sim C008-C3
 with sigma of 0.02
 C2-C7 \\sim C7-C10 \\sim C10-C2
 with sigma of 0.02
 C5-C007 \\sim C007-C3
 with sigma of 0.02
 C5-C009 \\sim C10-C009 \\sim C7-C009 \\sim C009-C008 \\sim C2-C009 \\sim
C3-C009
 with sigma of 0.02
 C4-C00A \\sim C1-C00A \\sim C6-C00A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C00A \\sim C1 \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C009) \\sim Ueq, Uanis(C008) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Rigid body (RIGU) restrains
 C009, C3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C006, C00B, C00A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C008(0.5) H00A(0.5) H00B(0.5) H00C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
 H1(0.166667)
7.a Riding coordinates:
 C008(H00A,H00B,H00C), C10(H10A,H10B,H10C), O1(H1)
7.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C3(H3A,
 H3B,H3C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.52209(8) 0.36591(8) 0.39667(4) 0.0787(6) Uani 1 1 d . U . . .
Ag02 Ag 0.666667 0.333333 0.43763(7) 0.0795(8) Uani 1 3 d S TU P . .
Ag03 Ag 0.70005(8) 0.52668(9) 0.36940(4) 0.0871(7) Uani 1 1 d . U . . .
Cl04 Cl 0.666667 0.333333 0.333333 0.0556(18) Uani 1 6 d S T P . .
C005 C 0.5395(10) 0.4761(9) 0.3575(5) 0.077(4) Uani 1 1 d D U . . .
C006 C 0.5017(11) 0.2573(11) 0.4385(5) 0.081(4) Uani 1 1 d D U . . .
C007 C 0.5300(12) 0.5328(11) 0.3390(6) 0.099(5) Uani 1 1 d D U . . .
C008 C 0.594(2) 0.702(2) 0.3416(15) 0.162(12) Uani 0.5 1 d D U P A 1
H00A H 0.596029 0.695597 0.373428 0.243 Uiso 0.5 1 d R U P A 1
H00B H 0.581139 0.751897 0.335068 0.243 Uiso 0.5 1 d R U P A 1
H00C H 0.653109 0.716587 0.328788 0.243 Uiso 0.5 1 d R U P A 1
C009 C 0.5164(12) 0.6116(11) 0.3204(6) 0.123(5) Uani 1 1 d D U . . .
C00A C 0.4444(13) 0.1355(12) 0.5068(5) 0.151(6) Uani 1 1 d D U . . .
C00B C 0.4729(13) 0.2018(12) 0.4668(5) 0.103(5) Uani 1 1 d D U . . .
C6 C 0.3852(19) 0.1602(19) 0.5369(9) 0.229(11) Uani 1 1 d D U . . .
H6A H 0.421695 0.224631 0.546168 0.343 Uiso 1 1 calc R U . . .
H6B H 0.365706 0.120302 0.562822 0.343 Uiso 1 1 calc R U . . .
H6C H 0.330755 0.151339 0.520861 0.343 Uiso 1 1 calc R U . . .
C4 C 0.3873(18) 0.0375(14) 0.4876(8) 0.204(9) Uani 1 1 d D U . . .
H4A H 0.351962 0.038854 0.462361 0.306 Uiso 1 1 calc R U . . .
H4B H 0.344954 -0.003826 0.510047 0.306 Uiso 1 1 calc R U . . .
H4C H 0.428691 0.015314 0.478371 0.306 Uiso 1 1 calc R U . . .
C1 C 0.5308(16) 0.1478(19) 0.5312(10) 0.232(11) Uani 1 1 d D U . . .
H1A H 0.559031 0.118725 0.514227 0.348 Uiso 1 1 calc R U . . .
H1B H 0.513057 0.119006 0.560120 0.348 Uiso 1 1 calc R U . . .
H1C H 0.575135 0.213595 0.534530 0.348 Uiso 1 1 calc R U . . .
C5 C 0.527(3) 0.616(3) 0.2697(7) 0.142(10) Uani 0.5 1 d D U P A 1
H5A H 0.589730 0.630519 0.262001 0.213 Uiso 0.5 1 calc R U P A 1
H5B H 0.516233 0.664447 0.258143 0.213 Uiso 0.5 1 calc R U P A 1
H5C H 0.482616 0.556847 0.256901 0.213 Uiso 0.5 1 calc R U P A 1
C3 C 0.4204(18) 0.596(3) 0.3341(13) 0.131(10) Uani 0.5 1 d D U P A 1
H3A H 0.372585 0.545663 0.316718 0.196 Uiso 0.5 1 calc R U P A 1
H3B H 0.418054 0.652386 0.328901 0.196 Uiso 0.5 1 calc R U P A 1
H3C H 0.410194 0.580054 0.365245 0.196 Uiso 0.5 1 calc R U P A 1
C2 C 0.483(3) 0.651(3) 0.3577(12) 0.158(14) Uani 0.5 1 d D U P A 2
H2A H 0.432522 0.599702 0.373610 0.237 Uiso 0.5 1 calc R U P A 2
H2B H 0.461544 0.690302 0.345179 0.237 Uiso 0.5 1 calc R U P A 2
H2C H 0.534078 0.686524 0.377916 0.237 Uiso 0.5 1 calc R U P A 2
C10 C 0.436(3) 0.545(3) 0.2893(14) 0.179(15) Uani 0.5 1 d D U P A 2
H10A H 0.427627 0.579262 0.265535 0.268 Uiso 0.5 1 d R U P A 2
H10B H 0.379967 0.514422 0.307095 0.268 Uiso 0.5 1 d R U P A 2
H10C H 0.448837 0.498592 0.276895 0.268 Uiso 0.5 1 d R U P A 2
C7 C 0.601(2) 0.686(3) 0.2950(14) 0.157(13) Uani 0.5 1 d D U P A 2
H7A H 0.656132 0.683030 0.303817 0.235 Uiso 0.5 1 calc R U P A 2
H7B H 0.610357 0.746807 0.301801 0.235 Uiso 0.5 1 calc R U P A 2
H7C H 0.591303 0.674305 0.263485 0.235 Uiso 0.5 1 calc R U P A 2
O1 O 0.333333 0.666667 0.166667 0.42(6) Uiso 1 6 d S . P . .
H1 H 0.372440 0.722970 0.173970 0.625 Uiso 0.1667 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Ag02 2.9506(14) . ?
Ag01 Ag03 2.9112(16) . ?
Ag01 Ag03 2.9836(19) 18_545 ?
Ag01 Ag03 2.9642(16) 2_655 ?
Ag01 C005 2.054(13) . ?
Ag01 C006 2.066(14) . ?
Ag02 C006 2.351(15) 3_665 ?
Ag02 C006 2.351(15) . ?
Ag02 C006 2.351(15) 2_655 ?
Ag03 C005 2.365(14) . ?
Ag03 C005 2.407(16) 17 ?
Ag03 C006 2.398(16) 3_665 ?
C005 C007 1.160(14) . ?
C006 C00B 1.156(14) . ?
C007 C009 1.525(10) . ?
C008 H00A 0.9602 . ?
C008 H00B 0.9602 . ?
C008 H00C 0.9598 . ?
C008 C009 1.531(12) . ?
C009 C5 1.524(12) . ?
C009 C3 1.523(12) . ?
C009 C2 1.520(13) . ?
C009 C10 1.536(13) . ?
C009 C7 1.519(13) . ?
C00A C00B 1.526(10) . ?
C00A C6 1.524(8) . ?
C00A C4 1.514(12) . ?
C00A C1 1.518(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9602 . ?
C10 H10C 0.9602 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1 H1 0.8499 14_455 ?
O1 H1 0.8501 15 ?
O1 H1 0.8500 . ?
O1 H1 0.8500 3_565 ?
O1 H1 0.8500 13_565 ?
O1 H1 0.8500 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag02 Ag01 Ag03 119.47(6) . 18_545 ?
Ag02 Ag01 Ag03 74.51(4) . 2_655 ?
Ag03 Ag01 Ag02 75.29(4) . . ?
Ag03 Ag01 Ag03 120.31(6) . 2_655 ?
Ag03 Ag01 Ag03 75.67(4) 2_655 18_545 ?
Ag03 Ag01 Ag03 76.46(4) . 18_545 ?
C005 Ag01 Ag02 128.9(4) . . ?
C005 Ag01 Ag03 128.9(4) . 2_655 ?
C005 Ag01 Ag03 53.6(4) . . ?
C005 Ag01 Ag03 53.3(4) . 18_545 ?
C005 Ag01 C006 177.1(6) . . ?
C006 Ag01 Ag02 52.4(4) . . ?
C006 Ag01 Ag03 127.5(4) . . ?
C006 Ag01 Ag03 53.4(5) . 2_655 ?
C006 Ag01 Ag03 129.1(5) . 18_545 ?
Ag01 Ag02 Ag01 103.98(5) 3_665 . ?
Ag01 Ag02 Ag01 103.98(5) 2_655 3_665 ?
Ag01 Ag02 Ag01 103.98(5) 2_655 . ?
C006 Ag02 Ag01 147.6(3) 2_655 . ?
C006 Ag02 Ag01 83.6(4) . 2_655 ?
C006 Ag02 Ag01 83.6(4) 3_665 . ?
C006 Ag02 Ag01 44.1(3) . . ?
C006 Ag02 Ag01 44.1(3) 3_665 3_665 ?
C006 Ag02 Ag01 83.6(4) 2_655 3_665 ?
C006 Ag02 Ag01 147.6(3) . 3_665 ?
C006 Ag02 Ag01 44.1(3) 2_655 2_655 ?
C006 Ag02 Ag01 147.6(3) 3_665 2_655 ?
C006 Ag02 C006 119.986(18) 2_655 . ?
C006 Ag02 C006 119.987(19) 2_655 3_665 ?
C006 Ag02 C006 119.987(15) 3_665 . ?
Ag01 Ag03 Ag01 104.63(6) . 3_665 ?
Ag01 Ag03 Ag01 102.62(5) 3_665 17 ?
Ag01 Ag03 Ag01 103.91(5) . 17 ?
C005 Ag03 Ag01 81.9(3) 17 3_665 ?
C005 Ag03 Ag01 82.2(4) . 17 ?
C005 Ag03 Ag01 43.2(3) 17 17 ?
C005 Ag03 Ag01 146.4(3) 17 . ?
C005 Ag03 Ag01 44.3(3) . . ?
C005 Ag03 Ag01 147.9(3) . 3_665 ?
C005 Ag03 C005 118.8(2) . 17 ?
C005 Ag03 C006 121.9(5) . 3_665 ?
C006 Ag03 Ag01 145.7(3) 3_665 17 ?
C006 Ag03 Ag01 83.7(4) 3_665 . ?
C006 Ag03 Ag01 43.7(3) 3_665 3_665 ?
C006 Ag03 C005 119.3(5) 3_665 17 ?
Ag01 C005 Ag03 83.6(5) . 18_545 ?
Ag01 C005 Ag03 82.1(5) . . ?
Ag03 C005 Ag03 99.7(5) . 18_545 ?
C007 C005 Ag01 164.9(13) . . ?
C007 C005 Ag03 100.1(14) . 18_545 ?
C007 C005 Ag03 111.4(13) . . ?
Ag01 C006 Ag02 83.6(5) . . ?
Ag01 C006 Ag03 82.8(5) . 2_655 ?
Ag02 C006 Ag03 97.8(5) . 2_655 ?
C00B C006 Ag01 161.8(15) . . ?
C00B C006 Ag02 109.6(14) . . ?
C00B C006 Ag03 106.9(15) . 2_655 ?
C005 C007 C009 173.1(18) . . ?
H00A C008 H00B 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
C009 C008 H00A 111.2 . . ?
C009 C008 H00B 108.3 . . ?
C009 C008 H00C 108.8 . . ?
C007 C009 C008 106(2) . . ?
C007 C009 C10 93(2) . . ?
C5 C009 C007 110.1(14) . . ?
C5 C009 C008 110.1(13) . . ?
C3 C009 C007 109.7(14) . . ?
C3 C009 C008 109.8(12) . . ?
C3 C009 C5 111.2(13) . . ?
C2 C009 C007 109(2) . . ?
C2 C009 C10 112.5(14) . . ?
C7 C009 C007 113(2) . . ?
C7 C009 C2 114.1(14) . . ?
C7 C009 C10 112.9(14) . . ?
C6 C00A C00B 106.4(16) . . ?
C4 C00A C00B 105.6(16) . . ?
C4 C00A C6 111.7(11) . . ?
C4 C00A C1 111.4(11) . . ?
C1 C00A C00B 110.3(17) . . ?
C1 C00A C6 111.1(11) . . ?
C006 C00B C00A 174(2) . . ?
C00A C6 H6A 109.5 . . ?
C00A C6 H6B 109.5 . . ?
C00A C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C00A C4 H4A 109.5 . . ?
C00A C4 H4B 109.5 . . ?
C00A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00A C1 H1A 109.5 . . ?
C00A C1 H1B 109.5 . . ?
C00A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C009 C5 H5A 109.5 . . ?
C009 C5 H5B 109.5 . . ?
C009 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C009 C3 H3A 109.5 . . ?
C009 C3 H3B 109.5 . . ?
C009 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C009 C2 H2A 109.5 . . ?
C009 C2 H2B 109.5 . . ?
C009 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C009 C10 H10A 110.7 . . ?
C009 C10 H10B 107.3 . . ?
C009 C10 H10C 110.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C009 C7 H7A 109.5 . . ?
C009 C7 H7B 109.5 . . ?
C009 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H1 O1 H1 180.0 2_665 14_455 ?
H1 O1 H1 113.6 14_455 15 ?
H1 O1 H1 113.6 13_565 15 ?
H1 O1 H1 66.4 13_565 3_565 ?
H1 O1 H1 66.4 14_455 3_565 ?
H1 O1 H1 113.6 . 3_565 ?
H1 O1 H1 180.0 . 13_565 ?
H1 O1 H1 113.6 2_665 3_565 ?
H1 O1 H1 113.6 . 2_665 ?
H1 O1 H1 66.4 . 15 ?
H1 O1 H1 66.4 13_565 2_665 ?
H1 O1 H1 66.4 2_665 15 ?
H1 O1 H1 66.4 . 14_455 ?
H1 O1 H1 180.0 3_565 15 ?
H1 O1 H1 113.6 13_565 14_455 ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fag14
_audit_block_doi                 10.5517/ccdc.csd.cc2hnp1x
_database_code_depnum_ccdc_archive 'CCDC 2313779'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Ag14, F'
_chemical_formula_sum            'C72 H109 Ag14 F O'
_chemical_formula_weight         2519.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0963 3.3588 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.8992(8)
_cell_length_b                   21.8992(8)
_cell_length_c                   15.4850(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6431.3(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      55.494
_cell_measurement_theta_min      4.758
_shelx_estimated_absorpt_T_max   0.172
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    16.949
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.4365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.5813.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.495
_diffrn_reflns_theta_min         4.757
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2079
_reflns_number_total             2778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.000059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.077
_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/[σ²(Fo²)+(0.0714P)²+70.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C009 \\sim C9-C009 \\sim C1-C009 \\sim C2-C009 \\sim C6-C009 \\sim C8-C009
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C00D) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Ag6) = Uanis(Ag00)
4. Others
 Sof(Ag6)=0.33333*(1-FVAR(2))
 Sof(Ag00)=0.33333*FVAR(2)
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
5.a Riding coordinates:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
5.b Idealised Me refined as rotating group:
 C00B(H00A,H00B,H00C), C00C(H00D,H00E,H00F), C00D(H00G,H00H,H00I), C1(H1A,H1B,
 H1C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.29989(3) 0.53073(3) 0.28763(4) 0.0459(2) Uani 1 1 d . . . . .
Ag00 Ag 0.333333 0.666667 0.3560(8) 0.0465(11) Uani 0.88(4) 3 d S T P . .
Ag2 Ag 0.29922(3) 0.52351(3) 0.10201(4) 0.0550(3) Uani 1 1 d . . . . .
C005 C 0.3662(4) 0.5109(4) 0.2127(5) 0.0459(17) Uani 1 1 d . . . . .
C006 C 0.2351(4) 0.5506(4) 0.3670(5) 0.0453(17) Uani 1 1 d . . . . .
C007 C 0.1979(4) 0.5492(4) 0.4231(6) 0.054(2) Uani 1 1 d . . . . .
C008 C 0.4020(5) 0.4867(5) 0.1889(6) 0.059(2) Uani 1 1 d . . . . .
C009 C 0.1496(6) 0.5442(5) 0.4919(7) 0.092(4) Uani 1 1 d D . . . .
C00A C 0.4438(8) 0.4548(7) 0.1599(8) 0.101(4) Uani 1 1 d . . . . .
C00B C 0.4020(8) 0.4006(8) 0.0887(10) 0.131(5) Uani 1 1 d . . . . .
H00A H 0.355809 0.365262 0.111215 0.197 Uiso 1 1 calc R U . . .
H00B H 0.428085 0.377266 0.070225 0.197 Uiso 1 1 calc R U . . .
H00C H 0.395512 0.424743 0.039277 0.197 Uiso 1 1 calc R U . . .
C00C C 0.5100(7) 0.5096(9) 0.1180(10) 0.130(5) Uani 1 1 d . . . . .
H00D H 0.498209 0.529099 0.067945 0.195 Uiso 1 1 calc R U . . .
H00E H 0.537820 0.488236 0.099018 0.195 Uiso 1 1 calc R U . . .
H00F H 0.537442 0.547341 0.159422 0.195 Uiso 1 1 calc R U . . .
C00D C 0.4567(10) 0.4212(9) 0.2373(10) 0.150(6) Uani 1 1 d . U . . .
H00G H 0.475990 0.455580 0.284482 0.225 Uiso 1 1 calc R U . . .
H00H H 0.490287 0.405811 0.222075 0.225 Uiso 1 1 calc R U . . .
H00I H 0.412106 0.380420 0.255791 0.225 Uiso 1 1 calc R U . . .
Ag6 Ag 0.333333 0.666667 0.383(3) 0.0465(11) Uani 0.12(4) 3 d S T P . .
C1 C 0.1045(13) 0.5725(16) 0.4566(15) 0.100(8) Uani 0.5 1 d D U P A 2
H1A H 0.134035 0.615827 0.423982 0.150 Uiso 0.5 1 calc R U P A 2
H1B H 0.081773 0.582812 0.504535 0.150 Uiso 0.5 1 calc R U P A 2
H1C H 0.068311 0.537297 0.418509 0.150 Uiso 0.5 1 calc R U P A 2
C9 C 0.0853(9) 0.4718(8) 0.4896(18) 0.089(6) Uani 0.5 1 d D U P A 1
H9A H 0.056167 0.468043 0.439634 0.133 Uiso 0.5 1 calc R U P A 1
H9B H 0.057995 0.463822 0.542701 0.133 Uiso 0.5 1 calc R U P A 1
H9C H 0.099917 0.436267 0.484938 0.133 Uiso 0.5 1 calc R U P A 1
C4 C 0.130(2) 0.4901(16) 0.5614(18) 0.132(11) Uani 0.5 1 d D U P A 2
H4A H 0.091828 0.444646 0.541019 0.198 Uiso 0.5 1 calc R U P A 2
H4B H 0.114767 0.504767 0.612835 0.198 Uiso 0.5 1 calc R U P A 2
H4C H 0.171279 0.485493 0.575795 0.198 Uiso 0.5 1 calc R U P A 2
C6 C 0.1892(19) 0.6036(18) 0.555(2) 0.165(14) Uani 0.5 1 d D U P A 2
H6A H 0.217156 0.586148 0.584642 0.248 Uiso 0.5 1 d R U P A 2
H6B H 0.159116 0.609358 0.597582 0.248 Uiso 0.5 1 d R U P A 2
H6C H 0.220786 0.649088 0.528182 0.248 Uiso 0.5 1 d R U P A 2
C8 C 0.1790(15) 0.535(2) 0.5755(11) 0.117(10) Uani 0.5 1 d D U P A 1
H8A H 0.174966 0.488272 0.574227 0.176 Uiso 0.5 1 d R U P A 1
H8B H 0.151266 0.537162 0.623777 0.176 Uiso 0.5 1 d R U P A 1
H8C H 0.228616 0.571162 0.583057 0.176 Uiso 0.5 1 d R U P A 1
C2 C 0.1419(19) 0.6083(12) 0.498(2) 0.116(10) Uani 0.5 1 d D U P A 1
H2A H 0.188562 0.650306 0.504476 0.174 Uiso 0.5 1 calc R U P A 1
H2B H 0.112723 0.603942 0.548187 0.174 Uiso 0.5 1 calc R U P A 1
H2C H 0.119410 0.612494 0.445429 0.174 Uiso 0.5 1 calc R U P A 1
F1 F 0.333333 0.666667 0.166667 0.042(2) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag00 2.888(5) . ?
Ag1 Ag2 2.8784(9) . ?
Ag1 Ag2 2.8802(8) 14_455 ?
Ag1 Ag2 2.9173(8) 15 ?
Ag1 C005 2.068(7) . ?
Ag1 C006 2.081(8) . ?
Ag1 Ag6 3.07(2) . ?
Ag00 C006 2.378(7) 2_665 ?
Ag00 C006 2.378(7) . ?
Ag00 C006 2.378(7) 3_565 ?
Ag2 C005 2.350(7) 14_455 ?
Ag2 C005 2.361(8) . ?
Ag2 C006 2.357(7) 15 ?
C005 C008 1.203(10) . ?
C006 C007 1.180(10) . ?
C006 Ag6 2.385(9) . ?
C007 C009 1.466(12) . ?
C008 C00A 1.471(12) . ?
C009 C1 1.507(11) . ?
C009 C9 1.506(11) . ?
C009 C4 1.496(11) . ?
C009 C6 1.509(12) . ?
C009 C8 1.505(11) . ?
C009 C2 1.497(11) . ?
C00A C00B 1.542(18) . ?
C00A C00C 1.492(19) . ?
C00A C00D 1.504(17) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00C H00E 0.9800 . ?
C00C H00F 0.9800 . ?
C00D H00G 0.9800 . ?
C00D H00H 0.9800 . ?
C00D H00I 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9799 . ?
C6 H6B 0.9799 . ?
C6 H6C 0.9799 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9799 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag00 Ag1 Ag2 72.46(11) . 15 ?
Ag00 Ag1 Ag6 7.4(6) . . ?
Ag2 Ag1 Ag00 114.5(2) . . ?
Ag2 Ag1 Ag00 73.00(10) 14_455 . ?
Ag2 Ag1 Ag2 74.16(2) . 14_455 ?
Ag2 Ag1 Ag2 73.60(2) . 15 ?
Ag2 Ag1 Ag2 115.85(3) 14_455 15 ?
Ag2 Ag1 Ag6 76.0(4) 15 . ?
Ag2 Ag1 Ag6 76.5(4) 14_455 . ?
Ag2 Ag1 Ag6 121.9(8) . . ?
C005 Ag1 Ag00 125.4(2) . . ?
C005 Ag1 Ag2 53.0(2) . 15 ?
C005 Ag1 Ag2 54.1(2) . . ?
C005 Ag1 Ag2 128.2(2) . 14_455 ?
C005 Ag1 C006 177.9(3) . . ?
C005 Ag1 Ag6 128.6(4) . . ?
C006 Ag1 Ag00 54.3(2) . . ?
C006 Ag1 Ag2 128.0(2) . . ?
C006 Ag1 Ag2 126.7(2) . 15 ?
C006 Ag1 Ag2 53.9(2) . 14_455 ?
C006 Ag1 Ag6 50.9(4) . . ?
Ag1 Ag00 Ag1 107.4(2) 2_665 . ?
Ag1 Ag00 Ag1 107.4(2) 3_565 2_665 ?
Ag1 Ag00 Ag1 107.4(2) 3_565 . ?
C006 Ag00 Ag1 152.6(4) 2_665 3_565 ?
C006 Ag00 Ag1 45.3(2) 3_565 3_565 ?
C006 Ag00 Ag1 45.29(19) . . ?
C006 Ag00 Ag1 84.0(2) 3_565 2_665 ?
C006 Ag00 Ag1 152.6(4) 3_565 . ?
C006 Ag00 Ag1 84.0(2) 2_665 . ?
C006 Ag00 Ag1 84.0(2) . 3_565 ?
C006 Ag00 Ag1 45.29(19) 2_665 2_665 ?
C006 Ag00 Ag1 152.6(4) . 2_665 ?
C006 Ag00 C006 119.49(9) 3_565 . ?
C006 Ag00 C006 119.49(9) . 2_665 ?
C006 Ag00 C006 119.49(9) 3_565 2_665 ?
Ag1 Ag2 Ag1 106.77(3) 15 14_455 ?
Ag1 Ag2 Ag1 105.39(3) . 14_455 ?
Ag1 Ag2 Ag1 106.37(2) . 15 ?
C005 Ag2 Ag1 82.55(18) . 15 ?
C005 Ag2 Ag1 45.18(18) . . ?
C005 Ag2 Ag1 150.17(18) . 14_455 ?
C005 Ag2 Ag1 82.77(19) 14_455 . ?
C005 Ag2 Ag1 151.13(18) 14_455 15 ?
C005 Ag2 Ag1 44.65(18) 14_455 14_455 ?
C005 Ag2 C005 120.03(11) 14_455 . ?
C005 Ag2 C006 119.7(3) 14_455 15 ?
C006 Ag2 Ag1 83.65(18) 15 14_455 ?
C006 Ag2 Ag1 151.53(19) 15 . ?
C006 Ag2 Ag1 45.49(19) 15 15 ?
C006 Ag2 C005 119.8(3) 15 . ?
Ag1 C005 Ag2 82.4(2) . 15 ?
Ag1 C005 Ag2 80.8(2) . . ?
Ag2 C005 Ag2 95.0(3) 15 . ?
C008 C005 Ag1 161.0(7) . . ?
C008 C005 Ag2 114.2(7) . . ?
C008 C005 Ag2 106.7(6) . 15 ?
Ag1 C006 Ag00 80.4(3) . . ?
Ag1 C006 Ag2 80.7(3) . 14_455 ?
Ag1 C006 Ag6 86.5(8) . . ?
Ag00 C006 Ag6 10.3(9) . . ?
Ag2 C006 Ag00 92.9(4) 14_455 . ?
Ag2 C006 Ag6 102.1(11) 14_455 . ?
C007 C006 Ag1 164.3(7) . . ?
C007 C006 Ag00 108.9(6) . . ?
C007 C006 Ag2 110.7(6) . 14_455 ?
C007 C006 Ag6 101.0(11) . . ?
C006 C007 C009 177.5(10) . . ?
C005 C008 C00A 178.1(11) . . ?
C007 C009 C1 107.7(11) . . ?
C007 C009 C9 108.7(10) . . ?
C007 C009 C4 119.3(15) . . ?
C007 C009 C6 109.1(17) . . ?
C007 C009 C8 107.1(12) . . ?
C007 C009 C2 113.1(12) . . ?
C1 C009 C6 95(2) . . ?
C4 C009 C1 126.9(19) . . ?
C4 C009 C6 92(2) . . ?
C8 C009 C9 96.6(17) . . ?
C2 C009 C9 120.3(18) . . ?
C2 C009 C8 109(2) . . ?
C008 C00A C00B 108.3(10) . . ?
C008 C00A C00C 109.6(10) . . ?
C008 C00A C00D 107.6(10) . . ?
C00C C00A C00B 105.8(11) . . ?
C00C C00A C00D 113.3(13) . . ?
C00D C00A C00B 112.2(12) . . ?
C00A C00B H00A 109.5 . . ?
C00A C00B H00B 109.5 . . ?
C00A C00B H00C 109.5 . . ?
H00A C00B H00B 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C00A C00C H00D 109.5 . . ?
C00A C00C H00E 109.5 . . ?
C00A C00C H00F 109.5 . . ?
H00D C00C H00E 109.5 . . ?
H00D C00C H00F 109.5 . . ?
H00E C00C H00F 109.5 . . ?
C00A C00D H00G 109.5 . . ?
C00A C00D H00H 109.5 . . ?
C00A C00D H00I 109.5 . . ?
H00G C00D H00H 109.5 . . ?
H00G C00D H00I 109.5 . . ?
H00H C00D H00I 109.5 . . ?
Ag1 Ag6 Ag1 98.6(11) 2_665 . ?
Ag1 Ag6 Ag1 98.6(11) 3_565 . ?
Ag1 Ag6 Ag1 98.6(11) 3_565 2_665 ?
C006 Ag6 Ag1 139.1(17) . 2_665 ?
C006 Ag6 Ag1 42.6(4) 3_565 3_565 ?
C006 Ag6 Ag1 79.9(6) 3_565 2_665 ?
C006 Ag6 Ag1 42.6(4) 2_665 2_665 ?
C006 Ag6 Ag1 79.9(6) 2_665 . ?
C006 Ag6 Ag1 79.9(6) . 3_565 ?
C006 Ag6 Ag1 139.1(17) 3_565 . ?
C006 Ag6 Ag1 139.1(17) 2_665 3_565 ?
C006 Ag6 Ag1 42.6(4) . . ?
C006 Ag6 C006 118.9(4) 3_565 . ?
C006 Ag6 C006 118.9(4) . 2_665 ?
C006 Ag6 C006 118.9(4) 3_565 2_665 ?
C009 C1 H1A 109.5 . . ?
C009 C1 H1B 109.5 . . ?
C009 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C009 C9 H9A 109.5 . . ?
C009 C9 H9B 109.5 . . ?
C009 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C009 C4 H4A 109.5 . . ?
C009 C4 H4B 109.5 . . ?
C009 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C009 C6 H6A 99.6 . . ?
C009 C6 H6B 114.4 . . ?
C009 C6 H6C 113.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C009 C8 H8A 107.5 . . ?
C009 C8 H8B 109.3 . . ?
C009 C8 H8C 111.6 . . ?
H8A C8 H8B 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.4 . . ?
C009 C2 H2A 109.5 . . ?
C009 C2 H2B 109.5 . . ?
C009 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cl@ag14-ga-ray_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2gp1rz
_database_code_depnum_ccdc_archive 'CCDC 2284351'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_cl@ag14-ga-ray_sq   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: The low bond recision on C-C bonds are caused by the heavy
disorder of the tert-butyl groups.
;
# end Validation Reply Form

_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Ag14, Cl'
_chemical_formula_sum            'C72 H109 Ag14 Cl O'
_chemical_formula_weight         2536.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.8873(7)
_cell_length_b                   21.8873(7)
_cell_length_c                   15.5998(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6471.9(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      61.02
_cell_measurement_theta_min      4.75
_shelx_estimated_absorpt_T_max   0.146
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    17.327
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.2803
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1059 after correction.
The Ratio of minimum to maximum transmission is 0.3727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16626
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.741
_diffrn_reflns_theta_min         4.750
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             3352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.725
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+547.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2266
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9A-C10A = C11A-C9A = C12A-C9A = C9-C12 = C11-C9 = C10-C9
 1.54 with sigma of 0.02
 C9A-C8A
 1.5 with sigma of 0.02
 C9-C8
 1.5 with sigma of 0.02
 C7-C8 \\sim C8A-C7A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Ag3A) = Uanis(Ag3)
Uanis(Ag1A) = Uanis(Ag1)
Uanis(C7A) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C10, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C5, C4, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Ag3A)=1-FVAR(1)
 Sof(Ag3)=FVAR(1)
 Sof(Ag1A)=1-FVAR(2)
 Sof(Ag1)=FVAR(2)
 Sof(C7A)=Sof(C9A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8A)=1-FVAR(3)
 Sof(C8)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9)=Sof(C7)=FVAR(3)
6.a Riding coordinates:
 C11(H11A,H11B,H11C)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11A(H11D,H11E,H11F),
 C12A(H12A,H12B,H12C), C12(H12D,H12E,H12F), C10A(H10A,H10B,H10C), C10(H10D,H10E,
 H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.56255(15) 0.3602(3) 0.45775(14) 0.0413(6) Uani 0.902(16) 1 d . . P A 1
Ag3 Ag 0.69670(6) 0.47860(8) 0.39699(8) 0.0415(4) Uani 0.938(4) 1 d . . P A 1
Ag2 Ag 0.666667 0.333333 0.5463(2) 0.0718(7) Uani 1 3 d S T P . .
Cl1 Cl 0.666667 0.333333 0.333333 0.0378(15) Uani 1 6 d S T P . .
C4 C 0.3320(9) 0.2659(11) 0.2558(13) 0.076(3) Uani 1 1 d . . . . .
H4A H 0.365840 0.276255 0.209150 0.113 Uiso 1 1 calc R U . . .
H4B H 0.339987 0.310244 0.281292 0.113 Uiso 1 1 calc R U . . .
H4C H 0.283902 0.239695 0.233093 0.113 Uiso 1 1 calc R U . . .
C1 C 0.4758(7) 0.2971(7) 0.3814(10) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.4171(8) 0.2646(10) 0.3598(13) 0.066(3) Uani 1 1 d . . . . .
C7A C 0.648(3) 0.438(2) 0.530(3) 0.036(5) Uani 0.44(3) 1 d D U P A 2
C3 C 0.3424(8) 0.2202(11) 0.3264(14) 0.073(3) Uani 1 1 d . . . . .
C5 C 0.3330(9) 0.1517(11) 0.2839(14) 0.075(3) Uani 1 1 d . . . . .
H5A H 0.368893 0.164145 0.239432 0.112 Uiso 1 1 calc R U . . .
H5B H 0.285938 0.125535 0.258086 0.112 Uiso 1 1 calc R U . . .
H5C H 0.338126 0.122373 0.327498 0.112 Uiso 1 1 calc R U . . .
C6 C 0.2925(9) 0.2025(12) 0.4040(14) 0.079(3) Uani 1 1 d . U . . .
H6A H 0.244798 0.188037 0.383735 0.119 Uiso 1 1 calc R U . . .
H6B H 0.309400 0.244232 0.440643 0.119 Uiso 1 1 calc R U . . .
H6C H 0.291693 0.163937 0.436901 0.119 Uiso 1 1 calc R U . . .
C8 C 0.6814(15) 0.4644(15) 0.5904(14) 0.035(6) Uani 0.56(3) 1 d D U P A 1
C9A C 0.7310(17) 0.548(2) 0.629(2) 0.078(13) Uani 0.44(3) 1 d D U P A 2
C11 C 0.720(2) 0.5843(17) 0.661(3) 0.087(12) Uani 0.56(3) 1 d D U P A 1
H11A H 0.733270 0.604922 0.603936 0.131 Uiso 0.56(3) 1 d R U P A 1
H11B H 0.753830 0.616652 0.703416 0.131 Uiso 0.56(3) 1 d R U P A 1
H11C H 0.672640 0.576522 0.675266 0.131 Uiso 0.56(3) 1 d R U P A 1
C11A C 0.745(3) 0.615(3) 0.580(4) 0.11(2) Uani 0.44(3) 1 d D U P A 2
H11D H 0.767248 0.655882 0.618015 0.169 Uiso 0.44(3) 1 calc R U P A 2
H11E H 0.700411 0.609030 0.558236 0.169 Uiso 0.44(3) 1 calc R U P A 2
H11F H 0.776658 0.622241 0.531420 0.169 Uiso 0.44(3) 1 calc R U P A 2
C12A C 0.8047(18) 0.556(3) 0.631(3) 0.070(12) Uani 0.44(3) 1 d D U P A 2
H12A H 0.839806 0.603208 0.611856 0.105 Uiso 0.44(3) 1 calc R U P A 2
H12B H 0.805447 0.520522 0.593587 0.105 Uiso 0.44(3) 1 calc R U P A 2
H12C H 0.815851 0.548760 0.690125 0.105 Uiso 0.44(3) 1 calc R U P A 2
C12 C 0.783(2) 0.507(3) 0.688(3) 0.097(13) Uani 0.56(3) 1 d D U P A 1
H12D H 0.766904 0.458298 0.705259 0.146 Uiso 0.56(3) 1 calc R U P A 1
H12E H 0.807553 0.538751 0.736360 0.146 Uiso 0.56(3) 1 calc R U P A 1
H12F H 0.814567 0.519801 0.639105 0.146 Uiso 0.56(3) 1 calc R U P A 1
C10A C 0.690(3) 0.542(3) 0.712(3) 0.095(17) Uani 0.44(3) 1 d D U P A 2
H10A H 0.722577 0.561531 0.760018 0.143 Uiso 0.44(3) 1 calc R U P A 2
H10B H 0.655981 0.491880 0.722942 0.143 Uiso 0.44(3) 1 calc R U P A 2
H10C H 0.664164 0.567600 0.704912 0.143 Uiso 0.44(3) 1 calc R U P A 2
Ag3A Ag 0.7167(11) 0.5115(13) 0.4086(13) 0.0415(4) Uani 0.062(4) 1 d . . P A 2
Ag1A Ag 0.5747(11) 0.3834(18) 0.4479(13) 0.0413(6) Uani 0.098(16) 1 d . . P A 2
C10 C 0.687(3) 0.481(3) 0.752(2) 0.121(15) Uani 0.56(3) 1 d D U P A 1
H10D H 0.638412 0.442153 0.744341 0.182 Uiso 0.56(3) 1 calc R U P A 1
H10E H 0.686085 0.517299 0.788906 0.182 Uiso 0.56(3) 1 calc R U P A 1
H10F H 0.715396 0.463738 0.779146 0.182 Uiso 0.56(3) 1 calc R U P A 1
C9 C 0.7186(15) 0.5140(14) 0.6638(17) 0.064(8) Uani 0.56(3) 1 d D U P A 1
C8A C 0.687(2) 0.4850(19) 0.573(3) 0.040(9) Uani 0.44(3) 1 d D U P A 2
C7 C 0.645(2) 0.4253(17) 0.539(2) 0.036(5) Uani 0.56(3) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag3 2.930(4) 2_655 ?
Ag1 Ag3 2.948(3) 18_545 ?
Ag1 Ag3 2.937(5) . ?
Ag1 Ag2 2.964(2) . ?
Ag1 C1 2.076(14) . ?
Ag1 C7 2.07(2) . ?
Ag3 C1 2.401(13) 3_665 ?
Ag3 C1 2.341(15) 17 ?
Ag3 C7 2.49(4) . ?
Ag2 C7A 2.53(6) . ?
Ag2 C7A 2.53(6) 3_665 ?
Ag2 C7A 2.53(6) 2_655 ?
Ag2 Ag1A 3.13(2) 2_655 ?
Ag2 Ag1A 3.13(2) . ?
Ag2 Ag1A 3.13(2) 3_665 ?
Ag2 C7 2.30(4) 3_665 ?
Ag2 C7 2.30(4) . ?
Ag2 C7 2.30(4) 2_655 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.58(3) . ?
C1 C2 1.16(2) . ?
C1 Ag3A 2.56(3) 18_545 ?
C1 Ag3A 2.20(2) 2_655 ?
C1 Ag1A 2.29(3) . ?
C2 C3 1.52(2) . ?
C2 Ag3A 2.60(3) 2_655 ?
C7A Ag3A 2.45(6) . ?
C7A Ag1A 1.93(4) . ?
C7A C8A 1.16(2) . ?
C3 C5 1.56(3) . ?
C3 C6 1.54(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.506(18) . ?
C8 C7 1.16(2) . ?
C9A C11A 1.54(2) . ?
C9A C12A 1.54(2) . ?
C9A C10A 1.54(2) . ?
C9A C8A 1.512(19) . ?
C11 H11A 0.9802 . ?
C11 H11B 0.9799 . ?
C11 H11C 0.9799 . ?
C11 C9 1.529(19) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 C9 1.531(19) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
Ag3A Ag1A 3.03(4) . ?
Ag3A Ag1A 3.07(3) 17 ?
Ag3A C8A 2.64(5) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 C9 1.549(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag3 Ag1 Ag3 118.26(7) 2_655 . ?
Ag3 Ag1 Ag3 73.60(5) 2_655 18_545 ?
Ag3 Ag1 Ag3 73.49(10) . 18_545 ?
Ag3 Ag1 Ag2 78.40(9) 2_655 . ?
Ag3 Ag1 Ag2 78.28(6) . . ?
Ag3 Ag1 Ag2 123.31(8) 18_545 . ?
C1 Ag1 Ag3 52.1(4) . 18_545 ?
C1 Ag1 Ag3 125.5(4) . . ?
C1 Ag1 Ag3 54.1(4) . 2_655 ?
C1 Ag1 Ag2 132.3(4) . . ?
C7 Ag1 Ag3 56.6(12) . . ?
C7 Ag1 Ag3 130.1(12) . 18_545 ?
C7 Ag1 Ag3 128.9(12) . 2_655 ?
C7 Ag1 Ag2 50.5(12) . . ?
C7 Ag1 C1 175.9(14) . . ?
Ag1 Ag3 Ag1 101.49(8) 3_665 . ?
Ag1 Ag3 Ag1 105.71(14) 3_665 17 ?
Ag1 Ag3 Ag1 105.52(10) . 17 ?
C1 Ag3 Ag1 44.5(3) 3_665 3_665 ?
C1 Ag3 Ag1 44.4(4) 17 17 ?
C1 Ag3 Ag1 84.5(4) 3_665 17 ?
C1 Ag3 Ag1 85.8(3) 17 . ?
C1 Ag3 Ag1 149.7(4) 17 3_665 ?
C1 Ag3 Ag1 145.7(3) 3_665 . ?
C1 Ag3 C1 120.9(2) 17 3_665 ?
C1 Ag3 C7 122.8(10) 17 . ?
C1 Ag3 C7 116.3(10) 3_665 . ?
C7 Ag3 Ag1 43.9(6) . . ?
C7 Ag3 Ag1 78.9(11) . 3_665 ?
C7 Ag3 Ag1 148.4(5) . 17 ?
Ag1 Ag2 Ag1 100.04(8) 2_655 3_665 ?
Ag1 Ag2 Ag1 100.04(8) 3_665 . ?
Ag1 Ag2 Ag1 100.04(8) 2_655 . ?
Ag1 Ag2 Ag1A 8.2(5) 2_655 2_655 ?
Ag1 Ag2 Ag1A 8.2(5) 3_665 3_665 ?
Ag1 Ag2 Ag1A 92.7(5) 2_655 3_665 ?
Ag1 Ag2 Ag1A 105.0(4) . 3_665 ?
Ag1 Ag2 Ag1A 92.7(5) . 2_655 ?
Ag1 Ag2 Ag1A 105.0(4) 3_665 2_655 ?
C7A Ag2 C7A 119.0(4) 3_665 2_655 ?
C7A Ag2 C7A 119.0(4) 2_655 . ?
C7A Ag2 C7A 119.0(4) 3_665 . ?
C7A Ag2 Ag1A 135.6(9) 3_665 . ?
C7A Ag2 Ag1A 85.8(15) 2_655 . ?
C7A Ag2 Ag1A 38.1(9) . . ?
Ag1A Ag2 Ag1A 98.0(4) 3_665 . ?
Ag1A Ag2 Ag1A 98.0(4) 2_655 . ?
C7 Ag2 Ag1 142.8(7) 3_665 . ?
C7 Ag2 Ag1 44.2(7) 2_655 2_655 ?
C7 Ag2 Ag1 81.3(11) 2_655 . ?
C7 Ag2 Ag1 142.8(7) . 2_655 ?
C7 Ag2 Ag1 142.8(7) 2_655 3_665 ?
C7 Ag2 Ag1 44.1(7) 3_665 3_665 ?
C7 Ag2 Ag1 81.3(11) . 3_665 ?
C7 Ag2 Ag1 81.3(11) 3_665 2_655 ?
C7 Ag2 Ag1 44.2(7) . . ?
C7 Ag2 C7A 122(2) . 3_665 ?
C7 Ag2 C7A 117(2) 2_655 3_665 ?
C7 Ag2 C7A 117(2) . 2_655 ?
C7 Ag2 C7A 122(2) 3_665 2_655 ?
C7 Ag2 C7A 4(3) 2_655 2_655 ?
C7 Ag2 C7A 4(3) 3_665 3_665 ?
C7 Ag2 Ag1A 89.3(13) . 3_665 ?
C7 Ag2 Ag1A 136.2(8) 2_655 3_665 ?
C7 Ag2 Ag1A 89.3(13) 3_665 2_655 ?
C7 Ag2 Ag1A 136.2(8) . 2_655 ?
C7 Ag2 Ag1A 38.2(8) 2_655 2_655 ?
C7 Ag2 Ag1A 38.2(8) 3_665 3_665 ?
C7 Ag2 C7 119.74(18) 3_665 . ?
C7 Ag2 C7 119.74(17) 3_665 2_655 ?
C7 Ag2 C7 119.74(17) 2_655 . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
Ag1 C1 Ag3 81.4(5) . 2_655 ?
Ag1 C1 Ag3 83.5(5) . 18_545 ?
Ag1 C1 Ag3A 88.0(6) . 18_545 ?
Ag1 C1 Ag3A 90.4(8) . 2_655 ?
Ag3 C1 Ag3 95.9(5) 18_545 2_655 ?
Ag3 C1 Ag3A 14.4(5) 18_545 18_545 ?
Ag3 C1 Ag3A 110.2(8) 2_655 18_545 ?
C2 C1 Ag1 159.2(15) . . ?
C2 C1 Ag3 112.7(14) . 18_545 ?
C2 C1 Ag3 108.6(13) . 2_655 ?
C2 C1 Ag3A 104.7(14) . 18_545 ?
C2 C1 Ag3A 95.9(14) . 2_655 ?
C2 C1 Ag1A 159.1(15) . . ?
Ag3A C1 Ag3 15.6(7) 2_655 2_655 ?
Ag3A C1 Ag1A 99.6(11) 2_655 . ?
Ag1A C1 Ag3 89.2(8) . 2_655 ?
C1 C2 C3 175.9(19) . . ?
C1 C2 Ag3A 57.6(11) . 2_655 ?
C3 C2 Ag3A 120.5(14) . 2_655 ?
Ag3A C7A Ag2 110(2) . . ?
Ag1A C7A Ag2 87.9(17) . . ?
Ag1A C7A Ag3A 87(2) . . ?
C8A C7A Ag2 111(4) . . ?
C8A C7A Ag3A 86(4) . . ?
C8A C7A Ag1A 161(5) . . ?
C2 C3 C4 106.5(16) . . ?
C2 C3 C5 110.1(15) . . ?
C2 C3 C6 107.0(16) . . ?
C5 C3 C4 108.8(17) . . ?
C6 C3 C4 113.5(16) . . ?
C6 C3 C5 110.8(17) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 C9 171(4) . . ?
C12A C9A C11A 102(4) . . ?
C10A C9A C11A 110(4) . . ?
C10A C9A C12A 122(4) . . ?
C8A C9A C11A 108(4) . . ?
C8A C9A C12A 105(3) . . ?
C8A C9A C10A 109(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.4 . . ?
C9 C11 H11C 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
C9 C12 H12F 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1 Ag3A C1 119.7(9) 3_665 17 ?
C1 Ag3A C2 26.5(6) 3_665 3_665 ?
C1 Ag3A C2 112.4(9) 17 3_665 ?
C1 Ag3A C7A 119.2(17) 3_665 . ?
C1 Ag3A Ag1A 73.3(9) 3_665 17 ?
C1 Ag3A Ag1A 47.0(7) 17 17 ?
C1 Ag3A Ag1A 69.8(8) 17 . ?
C1 Ag3A Ag1A 132.5(11) 3_665 . ?
C1 Ag3A C8A 110.0(12) 3_665 . ?
C1 Ag3A C8A 127.5(11) 17 . ?
C2 Ag3A Ag1A 158.1(10) 3_665 . ?
C2 Ag3A Ag1A 74.3(9) 3_665 17 ?
C2 Ag3A C8A 119.7(12) 3_665 . ?
C7A Ag3A C1 107.5(13) . 17 ?
C7A Ag3A Ag1A 131.1(13) . 17 ?
C7A Ag3A Ag1A 39.6(9) . . ?
C7A Ag3A C8A 26.0(6) . . ?
Ag1A Ag3A Ag1A 95.1(10) . 17 ?
C8A Ag3A Ag1A 64.7(9) . . ?
C8A Ag3A Ag1A 156.1(13) . 17 ?
C1 Ag1A Ag2 116.2(13) . . ?
C1 Ag1A Ag3A 141.3(11) . . ?
C1 Ag1A Ag3A 54.8(6) . 18_545 ?
C7A Ag1A Ag2 54.0(18) . . ?
C7A Ag1A C1 164(2) . . ?
C7A Ag1A Ag3A 53.9(19) . . ?
Ag3A Ag1A Ag2 83.2(5) . . ?
Ag3A Ag1A Ag2 133.2(7) 18_545 . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
C8 C9 C11 116(3) . . ?
C8 C9 C12 108(2) . . ?
C8 C9 C10 113(3) . . ?
C11 C9 C12 124(3) . . ?
C11 C9 C10 105(3) . . ?
C12 C9 C10 88(3) . . ?
C7A C8A C9A 174(5) . . ?
C7A C8A Ag3A 68(3) . . ?
C9A C8A Ag3A 113(3) . . ?
Ag1 C7 Ag3 79.5(11) . . ?
Ag1 C7 Ag2 85.3(11) . . ?
Ag2 C7 Ag3 102.0(17) . . ?
C8 C7 Ag1 167(4) . . ?
C8 C7 Ag3 107(3) . . ?
C8 C7 Ag2 104(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag2 C7A C8A Ag3A 110(4) . . . . ?
C11A C9A C8A Ag3A 34(4) . . . . ?
C12A C9A C8A Ag3A -74(4) . . . . ?
C10A C9A C8A Ag3A 153(3) . . . . ?
Ag3A C1 C2 Ag3A 126.9(13) 18_545 . . 2_655 ?
Ag3A C2 C3 C4 -146.7(14) 2_655 . . . ?
Ag3A C2 C3 C5 -29(2) 2_655 . . . ?
Ag3A C2 C3 C6 91.6(18) 2_655 . . . ?
Ag1A C1 C2 Ag3A -138(5) . . . 2_655 ?
Ag1A C7A C8A Ag3A -67(15) . . . . ?

_platon_squeeze_special_details  
;
A solvent mask was calculated and 30 electrons were 
found in a volume of 60Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[OH] per Unit Cell 
which account for 27 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ag14br_100k
_audit_block_doi                 10.5517/ccdc.csd.cc2hnp0w
_database_code_depnum_ccdc_archive 'CCDC 2313778'
loop_
_audit_author_name
_audit_author_address
'Fangfang Pan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H108 Ag14, Br'
_chemical_formula_sum            'C72 H109 Ag14 Br O'
_chemical_formula_weight         2580.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.9600(6)
_cell_length_b                   21.9600(6)
_cell_length_c                   15.4656(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6458.9(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      56.38
_cell_measurement_theta_min      4.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.533
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.2802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1493 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.3729.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3726
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16450
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.021
_diffrn_reflns_theta_min         4.749
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2291
_reflns_number_total             2878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.000081(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      Infinity
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+64.9115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C009-C007
 1.54 with sigma of 0.01
 C007-C005
 1.2 with sigma of 0.01
 C008-C006
 1.2 with sigma of 0.01
 C3-C009
 1.54 with sigma of 0.01
 C1-C009
 1.54 with sigma of 0.01
 C00A-C008
 1.54 with sigma of 0
 C6-C00A \\sim C7-C00A \\sim C8-C00A \\sim C10-C00A \\sim C5-C00A \\sim C4-C00A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.021 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
5.a Riding coordinates:
 C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C7(H7A,
 H7B,H7C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.666667 0.333333 0.53528(6) 0.0484(3) Uani 1 3 d S T P . .
Ag02 Ag 0.56554(3) 0.19619(3) 0.45459(4) 0.0498(2) Uani 1 1 d . . . . .
Ag03 Ag 0.51525(3) 0.29504(3) 0.40167(4) 0.0531(2) Uani 1 1 d . . . . .
Br04 Br 0.666667 0.333333 0.333333 0.0428(4) Uani 1 6 d S T P . .
C005 C 0.4775(4) 0.1747(5) 0.3810(5) 0.063(2) Uani 1 1 d D . . . .
C006 C 0.6472(4) 0.2152(4) 0.5340(5) 0.062(2) Uani 1 1 d D . . . .
C007 C 0.4194(4) 0.1535(5) 0.3512(7) 0.080(3) Uani 1 1 d D . . . .
C008 C 0.68808(2) 0.22022(2) 0.58922(2) 0.070(2) Uani 1 1 d D . . . .
C009 C 0.3443(5) 0.1198(9) 0.3212(10) 0.147(6) Uani 1 1 d D U . . .
C00A C 0.73262(2) 0.21600(2) 0.66339(2) 0.114(4) Uani 1 1 d D U . . .
C1 C 0.3353(10) 0.1761(10) 0.2737(13) 0.194(9) Uani 1 1 d D U . . .
H1A H 0.344413 0.214254 0.313883 0.291 Uiso 1 1 calc R U . . .
H1B H 0.287233 0.155190 0.251504 0.291 Uiso 1 1 calc R U . . .
H1C H 0.368674 0.194834 0.225506 0.291 Uiso 1 1 calc R U . . .
C2 C 0.3325(10) 0.0624(11) 0.2563(13) 0.194(8) Uani 1 1 d . U . . .
H2A H 0.373501 0.079586 0.218194 0.291 Uiso 1 1 d R U . . .
H2B H 0.291021 0.052536 0.221934 0.291 Uiso 1 1 d R U . . .
H2C H 0.324421 0.019316 0.285184 0.291 Uiso 1 1 d R U . . .
C3 C 0.2998(8) 0.0861(12) 0.4019(11) 0.205(9) Uani 1 1 d D U . . .
H3A H 0.308749 0.049356 0.423481 0.307 Uiso 1 1 calc R U . . .
H3B H 0.249898 0.065404 0.387411 0.307 Uiso 1 1 calc R U . . .
H3C H 0.312297 0.122087 0.446660 0.307 Uiso 1 1 calc R U . . .
C5 C 0.6893(16) 0.1599(16) 0.7309(18) 0.135(11) Uani 0.5 1 d D U P A 1
H5A H 0.650511 0.166306 0.750805 0.202 Uiso 0.5 1 calc R U P A 1
H5B H 0.719360 0.164254 0.780080 0.202 Uiso 0.5 1 calc R U P A 1
H5C H 0.670248 0.113095 0.705024 0.202 Uiso 0.5 1 calc R U P A 1
C8 C 0.8037(9) 0.2343(19) 0.6230(16) 0.116(9) Uani 0.5 1 d D U P A 1
H8A H 0.798691 0.192796 0.592815 0.174 Uiso 0.5 1 d R U P A 1
H8B H 0.838141 0.247216 0.669835 0.174 Uiso 0.5 1 d R U P A 1
H8C H 0.819821 0.273535 0.582255 0.174 Uiso 0.5 1 d R U P A 1
C4 C 0.6901(19) 0.215(2) 0.7430(16) 0.167(14) Uani 0.5 1 d D U P A 2
H4A H 0.688148 0.258645 0.744906 0.251 Uiso 0.5 1 calc R U P A 2
H4B H 0.712814 0.211144 0.795594 0.251 Uiso 0.5 1 calc R U P A 2
H4C H 0.642270 0.174747 0.739204 0.251 Uiso 0.5 1 calc R U P A 2
C7 C 0.8072(10) 0.2780(16) 0.649(3) 0.156(14) Uani 0.5 1 d D U P A 2
H7A H 0.805217 0.321263 0.641654 0.234 Uiso 0.5 1 calc R U P A 2
H7B H 0.827598 0.269404 0.597666 0.234 Uiso 0.5 1 calc R U P A 2
H7C H 0.836293 0.282848 0.699776 0.234 Uiso 0.5 1 calc R U P A 2
C10 C 0.7172(18) 0.1396(8) 0.663(2) 0.149(12) Uani 0.5 1 d D U P A 2
H10A H 0.667490 0.108020 0.648929 0.223 Uiso 0.5 1 calc R U P A 2
H10B H 0.727720 0.127610 0.719629 0.223 Uiso 0.5 1 calc R U P A 2
H10C H 0.746562 0.134411 0.618848 0.223 Uiso 0.5 1 calc R U P A 2
C6 C 0.752(2) 0.2797(14) 0.7219(19) 0.150(11) Uani 0.5 1 d D U P A 1
H6A H 0.714351 0.291371 0.721277 0.224 Uiso 0.5 1 d R U P A 1
H6B H 0.796411 0.321121 0.704887 0.224 Uiso 0.5 1 d R U P A 1
H6C H 0.756631 0.265171 0.780317 0.224 Uiso 0.5 1 d R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Ag02 2.9784(7) 2_655 ?
Ag01 Ag02 2.9784(7) . ?
Ag01 Ag02 2.9784(7) 3_665 ?
Ag01 C006 2.409(9) . ?
Ag01 C006 2.409(9) 2_655 ?
Ag01 C006 2.409(9) 3_665 ?
Ag02 Ag03 2.9467(8) 18_545 ?
Ag02 Ag03 2.9999(8) . ?
Ag02 Ag03 2.9506(8) 2_655 ?
Ag02 C005 2.083(7) . ?
Ag02 C006 2.037(7) . ?
Ag03 C005 2.402(8) 17 ?
Ag03 C005 2.362(9) . ?
Ag03 C006 2.380(9) 3_665 ?
C005 C007 1.209(8) . ?
C006 C008 1.203(7) . ?
C007 C009 1.505(9) . ?
C008 C00A 1.54000(4) . ?
C009 C1 1.533(9) . ?
C009 C2 1.53(2) . ?
C009 C3 1.529(9) . ?
C00A C5 1.530(12) . ?
C00A C8 1.537(12) . ?
C00A C4 1.539(12) . ?
C00A C7 1.533(12) . ?
C00A C10 1.537(12) . ?
C00A C6 1.537(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9799 . ?
C2 H2B 0.9799 . ?
C2 H2C 0.9802 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9799 . ?
C8 H8B 0.9803 . ?
C8 H8C 0.9804 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9806 . ?
C6 H6B 0.9798 . ?
C6 H6C 0.9797 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag02 Ag01 Ag02 103.69(2) . 3_665 ?
Ag02 Ag01 Ag02 103.69(2) 2_655 . ?
Ag02 Ag01 Ag02 103.69(2) 2_655 3_665 ?
C006 Ag01 Ag02 42.83(16) . . ?
C006 Ag01 Ag02 146.02(16) . 3_665 ?
C006 Ag01 Ag02 42.83(16) 2_655 2_655 ?
C006 Ag01 Ag02 83.9(2) 2_655 3_665 ?
C006 Ag01 Ag02 146.01(16) 3_665 2_655 ?
C006 Ag01 Ag02 83.9(2) . 2_655 ?
C006 Ag01 Ag02 146.01(16) 2_655 . ?
C006 Ag01 Ag02 83.9(2) 3_665 . ?
C006 Ag01 Ag02 42.83(16) 3_665 3_665 ?
C006 Ag01 C006 119.992(7) . 2_655 ?
C006 Ag01 C006 119.994(8) . 3_665 ?
C006 Ag01 C006 119.993(6) 2_655 3_665 ?
Ag01 Ag02 Ag03 74.973(18) . . ?
Ag03 Ag02 Ag01 75.704(18) 2_655 . ?
Ag03 Ag02 Ag01 120.42(3) 18_545 . ?
Ag03 Ag02 Ag03 121.30(3) 2_655 . ?
Ag03 Ag02 Ag03 76.857(19) 18_545 2_655 ?
Ag03 Ag02 Ag03 76.101(18) 18_545 . ?
C005 Ag02 Ag01 126.6(3) . . ?
C005 Ag02 Ag03 53.8(2) . 18_545 ?
C005 Ag02 Ag03 51.6(2) . . ?
C005 Ag02 Ag03 130.6(2) . 2_655 ?
C006 Ag02 Ag01 53.5(2) . . ?
C006 Ag02 Ag03 53.3(2) . 2_655 ?
C006 Ag02 Ag03 130.1(2) . 18_545 ?
C006 Ag02 Ag03 128.4(2) . . ?
C006 Ag02 C005 176.0(3) . . ?
Ag02 Ag03 Ag02 103.27(2) 17 3_665 ?
Ag02 Ag03 Ag02 102.08(2) 17 . ?
Ag02 Ag03 Ag02 103.84(3) 3_665 . ?
C005 Ag03 Ag02 145.38(18) 17 . ?
C005 Ag03 Ag02 43.75(18) . . ?
C005 Ag03 Ag02 146.82(18) . 3_665 ?
C005 Ag03 Ag02 81.9(2) . 17 ?
C005 Ag03 Ag02 81.2(2) 17 3_665 ?
C005 Ag03 Ag02 44.41(18) 17 17 ?
C005 Ag03 C005 120.42(14) . 17 ?
C005 Ag03 C006 121.1(3) . 3_665 ?
C006 Ag03 Ag02 145.79(17) 3_665 17 ?
C006 Ag03 Ag02 83.9(2) 3_665 . ?
C006 Ag03 Ag02 43.31(16) 3_665 3_665 ?
C006 Ag03 C005 118.3(3) 3_665 17 ?
Ag02 C005 Ag03 81.8(3) . 18_545 ?
Ag02 C005 Ag03 84.6(3) . . ?
Ag03 C005 Ag03 100.6(3) . 18_545 ?
C007 C005 Ag02 167.4(8) . . ?
C007 C005 Ag03 101.3(7) . . ?
C007 C005 Ag03 107.7(7) . 18_545 ?
Ag02 C006 Ag01 83.7(3) . . ?
Ag02 C006 Ag03 83.4(3) . 2_655 ?
Ag03 C006 Ag01 98.9(3) 2_655 . ?
C008 C006 Ag01 100.0(5) . . ?
C008 C006 Ag02 170.5(6) . . ?
C008 C006 Ag03 104.5(5) . 2_655 ?
C005 C007 C009 173.3(12) . . ?
C006 C008 C00A 172.0(4) . . ?
C007 C009 C1 107.6(11) . . ?
C007 C009 C2 107.5(13) . . ?
C007 C009 C3 105.3(11) . . ?
C2 C009 C1 108.2(14) . . ?
C2 C009 C3 109.5(15) . . ?
C3 C009 C1 118.2(17) . . ?
C5 C00A C008 113.5(13) . . ?
C5 C00A C8 129.0(18) . . ?
C5 C00A C6 96(2) . . ?
C8 C00A C008 105.9(9) . . ?
C8 C00A C6 102.6(19) . . ?
C4 C00A C008 101.4(15) . . ?
C7 C00A C008 105.6(15) . . ?
C7 C00A C4 120(2) . . ?
C7 C00A C10 122(2) . . ?
C10 C00A C008 105.1(10) . . ?
C10 C00A C4 101(2) . . ?
C6 C00A C008 106.2(12) . . ?
C009 C1 H1A 109.5 . . ?
C009 C1 H1B 109.5 . . ?
C009 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C009 C2 H2A 109.5 . . ?
C009 C2 H2B 107.2 . . ?
C009 C2 H2C 111.7 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.5 . . ?
C009 C3 H3A 109.5 . . ?
C009 C3 H3B 109.5 . . ?
C009 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00A C5 H5A 109.5 . . ?
C00A C5 H5B 109.5 . . ?
C00A C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00A C8 H8A 108.9 . . ?
C00A C8 H8B 108.1 . . ?
C00A C8 H8C 111.3 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C00A C4 H4A 109.5 . . ?
C00A C4 H4B 109.5 . . ?
C00A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00A C7 H7A 109.5 . . ?
C00A C7 H7B 109.5 . . ?
C00A C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C00A C10 H10A 109.5 . . ?
C00A C10 H10B 109.5 . . ?
C00A C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C00A C6 H6A 110.2 . . ?
C00A C6 H6B 112.4 . . ?
C00A C6 H6C 105.8 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.4 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
