# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_p_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1862376'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H80 Ag18 Cl'
_chemical_formula_sum            'C80 H80 Ag18 Cl'
_chemical_formula_weight         3018.54
_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'

_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      cubic
_space_group_IT_number           222
_space_group_name_H-M_alt        'P n -3 n'
_space_group_name_Hall           '-P 4a 2bc 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   23.686(5)
_cell_length_b                   23.686
_cell_length_c                   23.686
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13289(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.012
_cell_measurement_theta_min      2.432
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.9186.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8538
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6849
_diffrn_reflns_av_R_equivalents  0.2211
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35925
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                878
_reflns_number_total             1965
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc.,2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'Superflip (Palatinus & Chapuis, 2007)'
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.012
_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)+(0.0940P)²+211.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.2347
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B)
;
_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
Ag1 Ag 0.71401(6) 0.31516(7) 0.39676(6) 0.0735(6) Uani 1 1 d . . . . .
Ag2 Ag 0.66373(8) 0.35231(9) 0.28874(8) 0.1016(8) Uani 1 1 d . . . . .
Ag3 Ag 0.7500 0.2500 0.5000 0.0834(10) Uani 1 4 d S T P . .
C1 C 0.7887(11) 0.3255(9) 0.4383(10) 0.083(6) Uani 1 1 d . . . . .
C2 C 0.8295(11) 0.3378(10) 0.4630(9) 0.081(6) Uani 1 1 d . . . . .
C3 C 0.8821(13) 0.3555(13) 0.4962(13) 0.130(10) Uani 1 1 d . . . . .
H3 H 0.8750 0.3813 0.5277 0.156 Uiso 1 1 calc R . . . .
C4 C 0.9367(11) 0.3634(16) 0.4673(12) 0.139(12) Uani 1 1 d . . . . .
H4A H 0.9386 0.3558 0.4271 0.166 Uiso 1 1 calc R . . . .
H4B H 0.9616 0.3930 0.4808 0.166 Uiso 1 1 calc R . . . .
C5 C 0.9242(13) 0.3162(16) 0.5054(14) 0.148(12) Uani 1 1 d . . . . .
H5A H 0.9195 0.2791 0.4887 0.177 Uiso 1 1 calc R . . . .
H5B H 0.9424 0.3162 0.5421 0.177 Uiso 1 1 calc R . . . .
C6 C 0.6337(10) 0.3005(8) 0.3653(9) 0.075(6) Uani 1 1 d . . . . .
C7 C 0.5837(10) 0.3018(8) 0.3590(9) 0.073(6) Uani 1 1 d . . . . .
C8 C 0.5204(11) 0.3060(13) 0.3560(12) 0.122(10) Uani 1 1 d . . . . .
H8 H 0.5057 0.3076 0.3174 0.147 Uiso 1 1 calc R . . . .
C9 C 0.4874(14) 0.3383(15) 0.3964(18) 0.179(17) Uani 1 1 d . . . . .
H9A H 0.5069 0.3552 0.4281 0.215 Uiso 1 1 calc R . . . .
H9B H 0.4550 0.3592 0.3825 0.215 Uiso 1 1 calc R . . . .
C10 C 0.4863(13) 0.2781(16) 0.3923(18) 0.174(16) Uani 1 1 d . . . . .
H10A H 0.5042 0.2568 0.4224 0.209 Uiso 1 1 calc R . . . .
H10B H 0.4525 0.2608 0.3770 0.209 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7500 0.2500 0.2500 0.077(4) Uani 1 8 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 Ag1 3.221(3) 18_655 ?
Ag1 Ag2 2.930(2) 20 ?
Ag1 Ag2 2.956(2) . ?
Ag1 Ag2 3.144(3) 18_655 ?
Ag1 Ag3 3.0148(15) . ?
Ag1 C1 2.04(3) . ?
Ag1 C6 2.07(2) . ?
Ag2 Ag1 2.930(2) 17 ?
Ag2 Ag1 3.144(3) 18_655 ?
Ag2 C1 2.48(2) 18_655 ?
Ag2 C6 2.25(2) 17 ?
Ag2 C6 2.302(19) . ?
Ag3 Ag1 3.0147(15) 2_655 ?
Ag3 Ag1 3.0147(16) 40_666 ?
Ag3 Ag1 3.0147(16) 39_656 ?
Ag3 C1 2.48(2) 2_655 ?
Ag3 C1 2.48(2) . ?
Ag3 C1 2.48(2) 40_666 ?
Ag3 C1 2.48(2) 39_656 ?
C1 Ag2 2.48(2) 18_655 ?
C1 C2 1.17(3) . ?
C2 C3 1.53(4) . ?
C3 C4 1.48(4) . ?
C3 C5 1.38(4) . ?
C4 C5 1.47(4) . ?
C6 Ag2 2.25(2) 20 ?
C6 C7 1.19(3) . ?
C7 C8 1.51(3) . ?
C8 C9 1.45(4) . ?
C8 C10 1.35(3) . ?
C9 C10 1.43(4) . ?

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 Ag1 61.01(6) . 18_655 ?
Ag2 Ag1 Ag1 120.24(5) 20 18_655 ?
Ag2 Ag1 Ag1 55.33(5) 18_655 18_655 ?
Ag2 Ag1 Ag2 94.99(8) 20 18_655 ?
Ag2 Ag1 Ag2 77.02(9) 20 . ?
Ag2 Ag1 Ag2 98.08(8) . 18_655 ?
Ag2 Ag1 Ag3 88.65(6) 20 . ?
Ag2 Ag1 Ag3 165.55(7) . . ?
Ag3 Ag1 Ag1 130.11(7) . 18_655 ?
Ag3 Ag1 Ag2 84.80(5) . 18_655 ?
C1 Ag1 Ag1 76.0(6) . 18_655 ?
C1 Ag1 Ag2 137.0(6) . . ?
C1 Ag1 Ag2 128.8(6) . 20 ?
C1 Ag1 Ag2 52.1(6) . 18_655 ?
C1 Ag1 Ag3 54.9(6) . . ?
C1 Ag1 C6 171.9(8) . . ?
C6 Ag1 Ag1 111.8(5) . 18_655 ?
C6 Ag1 Ag2 50.9(5) . . ?
C6 Ag1 Ag2 133.8(6) . 18_655 ?
C6 Ag1 Ag2 50.0(6) . 20 ?
C6 Ag1 Ag3 117.7(5) . . ?
Ag1 Ag2 Ag1 132.08(9) 17 . ?
Ag1 Ag2 Ag1 63.66(6) . 18_655 ?
Ag1 Ag2 Ag1 70.88(7) 17 18_655 ?
C1 Ag2 Ag1 40.4(6) 18_655 18_655 ?
C1 Ag2 Ag1 79.3(5) 18_655 17 ?
C1 Ag2 Ag1 76.0(5) 18_655 . ?
C6 Ag2 Ag1 115.6(6) 17 18_655 ?
C6 Ag2 Ag1 168.2(6) . 17 ?
C6 Ag2 Ag1 168.7(5) 17 . ?
C6 Ag2 Ag1 107.8(6) . 18_655 ?
C6 Ag2 Ag1 44.8(6) 17 17 ?
C6 Ag2 Ag1 44.3(6) . . ?
C6 Ag2 C1 111.1(7) 17 18_655 ?
C6 Ag2 C1 107.5(7) . 18_655 ?
C6 Ag2 C6 135.6(11) 17 . ?
Ag1 Ag3 Ag1 131.15(4) 2_655 39_656 ?
Ag1 Ag3 Ag1 71.58(6) 40_666 39_656 ?
Ag1 Ag3 Ag1 71.58(6) 2_655 . ?
Ag1 Ag3 Ag1 131.15(4) 40_666 . ?
Ag1 Ag3 Ag1 131.15(4) 40_666 2_655 ?
Ag1 Ag3 Ag1 131.15(4) 39_656 . ?
C1 Ag3 Ag1 150.4(5) 39_656 2_655 ?
C1 Ag3 Ag1 42.1(6) . . ?
C1 Ag3 Ag1 42.1(6) 2_655 2_655 ?
C1 Ag3 Ag1 94.9(6) . 40_666 ?
C1 Ag3 Ag1 150.4(5) 40_666 . ?
C1 Ag3 Ag1 42.1(6) 40_666 40_666 ?
C1 Ag3 Ag1 77.7(6) . 2_655 ?
C1 Ag3 Ag1 94.9(6) 2_655 39_656 ?
C1 Ag3 Ag1 77.7(6) 2_655 . ?
C1 Ag3 Ag1 77.7(6) 40_666 39_656 ?
C1 Ag3 Ag1 94.9(6) 39_656 . ?
C1 Ag3 Ag1 42.1(6) 39_656 39_656 ?
C1 Ag3 Ag1 94.9(6) 40_666 2_655 ?
C1 Ag3 Ag1 77.7(6) 39_656 40_666 ?
C1 Ag3 Ag1 150.4(5) . 39_656 ?
C1 Ag3 Ag1 150.4(5) 2_655 40_666 ?
C1 Ag3 C1 110.3(6) . 40_666 ?
C1 Ag3 C1 107.9(12) . 2_655 ?
C1 Ag3 C1 110.3(6) 2_655 39_656 ?
C1 Ag3 C1 110.3(6) 2_655 40_666 ?
C1 Ag3 C1 110.3(6) . 39_656 ?
C1 Ag3 C1 107.9(12) 40_666 39_656 ?
Ag1 C1 Ag2 87.5(9) . 18_655 ?
Ag1 C1 Ag3 83.0(8) . . ?
Ag3 C1 Ag2 113.4(9) . 18_655 ?
C2 C1 Ag1 172(2) . . ?
C2 C1 Ag2 97.0(18) . 18_655 ?
C2 C1 Ag3 101.0(17) . . ?
C1 C2 C3 178(3) . . ?
C4 C3 C2 121(2) . . ?
C5 C3 C2 119(3) . . ?
C5 C3 C4 62(2) . . ?
C5 C4 C3 56.0(18) . . ?
C3 C5 C4 62(2) . . ?
Ag1 C6 Ag2 85.2(8) . 20 ?
Ag1 C6 Ag2 84.9(8) . . ?
Ag2 C6 Ag2 107.2(9) 20 . ?
C7 C6 Ag1 162(2) . . ?
C7 C6 Ag2 108.6(16) . 20 ?
C7 C6 Ag2 101.2(16) . . ?
C6 C7 C8 175(2) . . ?
C7 C8 C9 123(3) . . ?
C10 C8 C7 122(3) . . ?
C10 C8 C9 61(2) . . ?
C10 C9 C8 55.9(19) . . ?
C8 C10 C9 63(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
