# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 2014485'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu' 'China university of petroleum east china'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C32 H24 Ag8 O40)'
_chemical_formula_sum            'C H Ag O'
_chemical_formula_weight         136.89
_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'
O O 0.0492 0.0322 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.358(3)
_cell_length_b                   8.2296(9)
_cell_length_c                   11.1054(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.508(17)
_cell_angle_gamma                90
_cell_volume                     1072.8(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    57.563
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             992
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.645
_diffrn_reflns_theta_min         6.569
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                943
_reflns_number_total             1015
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.223
_refine_diff_density_min         -7.253
_refine_diff_density_rms         0.672
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.1023
_refine_ls_restrained_S_all      1.260
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.2782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1A
 0.82 with sigma of 0.02
 O1-H1B
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
4.a Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.36671(5) 0.14436(7) 0.09441(6) 0.0146(6) Uani 1 1 d . . . . .
O1 O 0.4210(7) 0.1394(6) 0.3279(10) 0.0156(19) Uani 1 1 d D . . . .
O2 O 0.3671(5) -0.1594(13) 0.0860(7) 0.014(2) Uani 1 1 d . . . . .
O3 O 0.3641(4) 0.4478(13) 0.0898(5) 0.0120(19) Uani 1 1 d . U . . .
O4 O 0.3666(6) 0.4479(9) 0.3815(8) 0.0123(14) Uani 1 1 d . U . . .
H4 H 0.342172 0.483698 0.431369 0.018 Uiso 1 1 calc GR . . . .
O5 O 0.3553(7) 0.1551(8) -0.1249(9) 0.0131(17) Uani 1 1 d . . . . .
C6 C 0.3645(8) 0.5617(11) 0.2993(12) 0.0107(12) Uani 1 1 d . U . . .
C7 C 0.3610(6) 0.7381(11) 0.2983(9) 0.0107(12) Uani 1 1 d . . . . .
C8 C 0.3645(7) 0.7370(10) 0.1642(8) 0.0107(12) Uani 1 1 d . . . . .
C9 C 0.3655(6) 0.5593(10) 0.1702(10) 0.0107(12) Uani 1 1 d . . . . .
H1A H 0.386(16) 0.21(2) 0.35(3) 0.10(9) Uiso 1 1 d D . . . .
H1B H 0.413(10) 0.063(10) 0.371(11) 0.02(3) Uiso 1 1 d D . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0235(8) 0.0125(9) 0.0144(9) 0.00003(16) 0.0143(6) -0.00123(15)
O1 0.020(4) 0.014(4) 0.018(4) 0.001(2) 0.013(4) 0.002(2)
O2 0.013(4) 0.012(5) 0.019(5) -0.002(2) 0.007(4) -0.0007(17)
O3 0.012(2) 0.012(2) 0.012(2) -0.0007(9) 0.0064(12) -0.0001(9)
O4 0.0160(19) 0.014(2) 0.010(2) -0.0008(16) 0.0093(15) 0.0009(15)
O5 0.019(4) 0.010(3) 0.009(3) 0.002(2) 0.006(3) -0.001(2)
C6 0.011(2) 0.013(3) 0.012(2) 0.0023(12) 0.0087(17) 0.0010(11)
C7 0.011(2) 0.013(3) 0.012(2) 0.0023(12) 0.0087(17) 0.0010(11)
C8 0.011(2) 0.013(3) 0.012(2) 0.0023(12) 0.0087(17) 0.0010(11)
C9 0.011(2) 0.013(3) 0.012(2) 0.0023(12) 0.0087(17) 0.0010(11)

_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 3.3016(14) 7 ?
Ag1 O1 2.540(8) 2_655 ?
Ag1 O1 2.336(10) . ?
Ag1 O2 2.502(11) . ?
Ag1 O3 2.497(10) . ?
Ag1 O5 2.368(9) . ?
O2 C8 1.229(13) 1_545 ?
O3 C9 1.274(12) . ?
O4 C6 1.298(16) . ?
O5 C7 1.251(13) 6_565 ?
C6 C7 1.452(15) . ?
C6 C9 1.441(15) . ?
C7 C8 1.512(13) . ?
C8 C9 1.463(14) . ?

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
O1 Ag1 Ag1 114.4(2) . 7 ?
O1 Ag1 Ag1 141.90(16) 2_655 7 ?
O1 Ag1 O1 85.3(3) . 2_655 ?
O1 Ag1 O2 91.1(2) . . ?
O1 Ag1 O3 91.96(18) . . ?
O1 Ag1 O5 167.4(4) . . ?
O2 Ag1 Ag1 121.37(13) . 7 ?
O2 Ag1 O1 88.56(18) . 2_655 ?
O3 Ag1 Ag1 57.37(10) . 7 ?
O3 Ag1 O1 91.46(16) . 2_655 ?
O3 Ag1 O2 177.0(2) . . ?
O5 Ag1 Ag1 75.48(19) . 7 ?
O5 Ag1 O1 82.2(3) . 2_655 ?
O5 Ag1 O2 90.0(2) . . ?
O5 Ag1 O3 87.0(2) . . ?
Ag1 O1 Ag1 94.7(3) . 2_655 ?
C8 O2 Ag1 131.7(7) 1_545 . ?
C9 O3 Ag1 135.3(5) . . ?
C7 O5 Ag1 137.0(6) 6_565 . ?
O4 C6 C7 135.7(10) . . ?
O4 C6 C9 133.0(10) . . ?
C9 C6 C7 91.2(7) . . ?
O5 C7 C6 135.1(8) 6_566 . ?
O5 C7 C8 135.7(9) 6_566 . ?
C6 C7 C8 89.2(6) . . ?
O2 C8 C7 135.7(9) 1_565 . ?
O2 C8 C9 136.2(8) 1_565 . ?
C9 C8 C7 88.0(6) . . ?
O3 C9 C6 134.7(8) . . ?
O3 C9 C8 133.7(8) . . ?
C6 C9 C8 91.6(7) . . ?

_shelx_res_file                  
;
TITL C2C in C2/c #15
    c2c.res
    created by SHELXL-2016/6 at 15:47:08 on 05-Jul-2020
REM reset to C2/c #15
CELL 1.54178 13.3575 8.2296 11.1054 90 118.508 90
ZERR 16 0.0025 0.0009 0.0016 0 0.017 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O Ag
UNIT 16 16 16 16
DFIX 0.82 O1 H1a
DFIX 0.82 O1 H1b
SIMU O4 C6
ISOR 0.001 0.002 O3
ISOR 0.001 0.002 O4
EADP C6 C7 C8 C9

L.S. 4
PLAN  20
BOND
fmap 2
acta NOHKL
REM <olex2.extras>
REM <HklSrc "%.\\C2C.hkl">
REM </olex2.extras>

WGHT    0.200000
FVAR       0.11263
AG1   4    0.366713    0.144357    0.094408    11.00000    0.02353    0.01249 =
         0.01438    0.00003    0.01432   -0.00123
O1    3    0.421020    0.139364    0.327941    11.00000    0.01962    0.01388 =
         0.01839    0.00053    0.01309    0.00224
O2    3    0.367059   -0.159445    0.085967    11.00000    0.01256    0.01195 =
         0.01881   -0.00245    0.00743   -0.00065
O3    3    0.364105    0.447758    0.089812    11.00000    0.01228    0.01236 =
         0.01194   -0.00069    0.00635   -0.00005
O4    3    0.366631    0.447917    0.381530    11.00000    0.01599    0.01425 =
         0.01025   -0.00077    0.00926    0.00094
AFIX 147
H4    2    0.342172    0.483698    0.431369    11.00000   -1.50000
AFIX   0
O5    3    0.355262    0.155139   -0.124939    11.00000    0.01935    0.01023 =
         0.00886    0.00223    0.00611   -0.00063
C6    1    0.364488    0.561699    0.299337    11.00000    0.01081    0.01319 =
         0.01207    0.00225    0.00868    0.00095
C7    1    0.361019    0.738113    0.298345    11.00000    0.01081    0.01319 =
         0.01207    0.00225    0.00868    0.00095
C8    1    0.364521    0.736964    0.164233    11.00000    0.01081    0.01319 =
         0.01207    0.00225    0.00868    0.00095
C9    1    0.365542    0.559291    0.170216    11.00000    0.01081    0.01319 =
         0.01207    0.00225    0.00868    0.00095
H1A   2    0.386355    0.207317    0.347838    11.00000    0.09603
H1B   2    0.412792    0.063357    0.370787    11.00000    0.01752
HKLF 4




REM  C2C in C2/c #15
REM R1 =  0.1023 for     943 Fo > 4sig(Fo)  and  0.1059 for all    1015 data
REM     82 parameters refined using     20 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  4.223,  deepest hole -7.253,  1-sigma level  0.672
Q1    1   0.3849  0.1491  0.0232  11.00000  0.05    4.22
Q2    1   0.2952  0.1333  0.0380  11.00000  0.05    4.08
Q3    1   0.4465  0.1430  0.1582  11.00000  0.05    4.04
Q4    1   0.3484  0.1441  0.1635  11.00000  0.05    3.65
Q5    1   0.3714  0.2970  0.2431  11.00000  0.05    2.59
Q6    1   0.5000  0.1647  0.2500  10.50000  0.05    2.18
Q7    1   0.3014  0.3586 -0.0417  11.00000  0.05    1.99
Q8    1   0.2773  0.3209  0.0511  11.00000  0.05    1.95
Q9    1   0.3830  0.1407  0.2781  11.00000  0.05    1.89
Q10   1   0.3733  0.1431  0.4053  11.00000  0.05    1.77
Q11   1   0.3745 -0.0065  0.2329  11.00000  0.05    1.74
Q12   1   0.3827  0.1419 -0.0648  11.00000  0.05    1.60
Q13   1   0.3207  0.2098  0.2211  11.00000  0.05    1.53
Q14   1   0.3515  0.0137  0.0388  11.00000  0.05    1.44
Q15   1   0.3764  0.2741 -0.0428  11.00000  0.05    1.29
Q16   1   0.3647 -0.1314  0.1742  11.00000  0.05    1.24
Q17   1   0.3176  0.0813  0.2212  11.00000  0.05    1.24
Q18   1   0.3789  0.4767  0.5063  11.00000  0.05    1.20
Q19   1   0.3073  0.4228  0.0354  11.00000  0.05    1.18
Q20   1   0.3930 -0.1014  0.0196  11.00000  0.05    1.17
;
_shelx_res_checksum              67271
_olex2_submission_special_instructions 'No special instructions were received'
