# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_c3-20
_database_code_depnum_ccdc_archive 'CCDC 1961530'
loop_
_audit_author_name
_audit_author_address
'Zhang Jin'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H38 Ag4 I6 N4'
_chemical_formula_sum            'C18 H38 Ag4 I6 N4'
_chemical_formula_weight         1503.40
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.9129(5)
_cell_length_b                   14.9759(6)
_cell_length_c                   15.1499(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3383.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.285
_cell_measurement_theta_min      2.350
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    7.771
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0804 before and 0.0486 after correction. The Ratio of minimum to maximum transmission is 0.6923. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3154
_reflns_number_total             3907
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.307
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.066
_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)+(0.0432P)²+43.0448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I1 I 0.53720(4) 0.52866(4) 0.73751(4) 0.04199(16) Uani 1 1 d . . . . .
I2 I 0.32473(5) 0.45961(4) 0.53382(4) 0.04992(18) Uani 1 1 d . . . . .
I3 I 0.55237(4) 0.26842(4) 0.52536(4) 0.04827(18) Uani 1 1 d . . . . .
Ag1 Ag 0.41994(6) 0.60643(6) 0.61307(5) 0.0554(2) Uani 1 1 d . . . . .
Ag2 Ag 0.53034(8) 0.44491(6) 0.57423(6) 0.0757(3) Uani 1 1 d . . . . .
N1 N 0.3120(5) 0.6912(5) 0.6981(4) 0.0366(15) Uani 1 1 d . . . . .
N2 N 0.1991(4) 0.7864(4) 0.7858(4) 0.0281(13) Uani 1 1 d . . . . .
C1 C 0.2869(6) 0.6470(6) 0.7818(6) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.3408 0.6324 0.8146 0.052 Uiso 1 1 calc R U . . .
H1B H 0.2559 0.5916 0.7687 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2269(6) 0.7057(5) 0.8383(5) 0.0362(18) Uani 1 1 d . . . . .
H2A H 0.1742 0.6724 0.8565 0.043 Uiso 1 1 calc R U . . .
H2B H 0.2589 0.7243 0.8909 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3513(6) 0.7804(6) 0.7201(6) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.3726 0.8089 0.6666 0.051 Uiso 1 1 calc R U . . .
H3B H 0.4021 0.7725 0.7594 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2814(5) 0.8402(5) 0.7646(6) 0.0358(18) Uani 1 1 d . . . . .
H4A H 0.3061 0.8653 0.8184 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2657 0.8890 0.7255 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2307(6) 0.7052(6) 0.6462(6) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.2074 0.6480 0.6271 0.054 Uiso 1 1 calc R U . . .
H5B H 0.2451 0.7399 0.5940 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1582(5) 0.7546(6) 0.7004(5) 0.0361(18) Uani 1 1 d . . . . .
H6A H 0.1356 0.8052 0.6671 0.043 Uiso 1 1 calc R U . . .
H6B H 0.1085 0.7147 0.7126 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1303(5) 0.8421(6) 0.8334(6) 0.0386(19) Uani 1 1 d . . . . .
H7A H 0.1197 0.8959 0.7993 0.046 Uiso 1 1 calc R U . . .
H7B H 0.0744 0.8090 0.8353 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1545(7) 0.8685(8) 0.9253(7) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.2151 0.8919 0.9261 0.071 Uiso 1 1 calc R U . . .
H8B H 0.1526 0.8164 0.9633 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0903(7) 0.9390(8) 0.9603(7) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.0988 0.9936 0.9283 0.088 Uiso 1 1 calc R U . . .
H9B H 0.1019 0.9490 1.0218 0.088 Uiso 1 1 calc R U . . .
H9C H 0.0297 0.9188 0.9528 0.088 Uiso 1 1 calc R 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
I1 Ag1 2.8230(10) . ?
I1 Ag2 2.7753(10) . ?
I2 Ag1 2.8796(11) . ?
I2 Ag2 3.0652(14) 5_666 ?
I2 Ag2 3.1344(14) . ?
I3 Ag1 2.8427(10) 5_666 ?
I3 Ag2 2.7645(11) . ?
Ag1 I3 2.8427(10) 5_666 ?
Ag1 Ag2 2.9846(11) . ?
Ag1 Ag2 3.0320(11) 5_666 ?
Ag1 N1 2.421(7) . ?
Ag2 I2 3.0652(14) 5_666 ?
Ag2 Ag1 3.0319(11) 5_666 ?
Ag2 Ag2 2.9326(18) 5_666 ?
N1 C1 1.479(11) . ?
N1 C3 1.496(11) . ?
N1 C5 1.460(11) . ?
N2 C2 1.505(10) . ?
N2 C4 1.504(10) . ?
N2 C6 1.507(10) . ?
N2 C7 1.507(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.519(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.530(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.546(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.491(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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 I1 Ag1 64.43(3) . . ?
Ag1 I2 Ag2 61.24(3) . 5_666 ?
Ag1 I2 Ag2 59.33(3) . . ?
Ag2 I2 Ag2 56.45(3) 5_666 . ?
Ag2 I3 Ag1 65.45(3) . 5_666 ?
I1 Ag1 I2 105.59(3) . . ?
I1 Ag1 I3 132.43(4) . 5_666 ?
I1 Ag1 Ag2 111.65(3) . 5_666 ?
I1 Ag1 Ag2 57.01(3) . . ?
I2 Ag1 Ag2 62.40(3) . 5_666 ?
I2 Ag1 Ag2 64.59(3) . . ?
I3 Ag1 I2 105.52(3) 5_666 . ?
I3 Ag1 Ag2 56.03(3) 5_666 5_666 ?
I3 Ag1 Ag2 107.98(3) 5_666 . ?
Ag2 Ag1 Ag2 58.33(3) . 5_666 ?
N1 Ag1 I1 105.84(16) . . ?
N1 Ag1 I2 107.14(17) . . ?
N1 Ag1 I3 98.23(16) . 5_666 ?
N1 Ag1 Ag2 142.51(16) . 5_666 ?
N1 Ag1 Ag2 153.73(16) . . ?
I1 Ag2 I2 100.28(3) . . ?
I1 Ag2 I2 103.84(4) . 5_666 ?
I1 Ag2 Ag1 58.56(3) . . ?
I1 Ag2 Ag1 160.01(5) . 5_666 ?
I1 Ag2 Ag2 116.15(5) . 5_666 ?
I2 Ag2 I2 123.55(3) 5_666 . ?
I3 Ag2 I1 131.79(4) . . ?
I3 Ag2 I2 102.66(3) . 5_666 ?
I3 Ag2 I2 97.53(4) . . ?
I3 Ag2 Ag1 58.52(3) . 5_666 ?
I3 Ag2 Ag1 153.29(5) . . ?
I3 Ag2 Ag2 111.67(5) . 5_666 ?
Ag1 Ag2 I2 56.08(3) . . ?
Ag1 Ag2 I2 96.67(4) . 5_666 ?
Ag1 Ag2 I2 56.36(3) 5_666 5_666 ?
Ag1 Ag2 I2 94.26(3) 5_666 . ?
Ag1 Ag2 Ag1 121.67(3) . 5_666 ?
Ag2 Ag2 I2 60.59(4) 5_666 . ?
Ag2 Ag2 I2 62.97(4) 5_666 5_666 ?
Ag2 Ag2 Ag1 61.64(3) 5_666 . ?
Ag2 Ag2 Ag1 60.03(3) 5_666 5_666 ?
C1 N1 Ag1 112.9(5) . . ?
C1 N1 C3 107.9(7) . . ?
C3 N1 Ag1 109.1(5) . . ?
C5 N1 Ag1 110.0(5) . . ?
C5 N1 C1 108.3(7) . . ?
C5 N1 C3 108.5(7) . . ?
C2 N2 C6 108.2(6) . . ?
C2 N2 C7 112.3(6) . . ?
C4 N2 C2 108.6(6) . . ?
C4 N2 C6 108.4(6) . . ?
C4 N2 C7 111.2(6) . . ?
C7 N2 C6 108.1(6) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 112.0(7) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N2 C2 C1 109.2(6) . . ?
N2 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.7(7) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C4 C3 109.7(6) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.4(6) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N2 C6 C5 108.9(6) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N2 115.4(7) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 110.9(8) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 N1 C1 C2 174.0(6) . . . . ?
Ag1 N1 C3 C4 173.4(5) . . . . ?
Ag1 N1 C5 C6 176.8(6) . . . . ?
N1 C1 C2 N2 8.7(10) . . . . ?
N1 C3 C4 N2 9.1(10) . . . . ?
N1 C5 C6 N2 9.0(10) . . . . ?
N2 C7 C8 C9 168.6(9) . . . . ?
C1 N1 C3 C4 -63.5(9) . . . . ?
C1 N1 C5 C6 52.9(9) . . . . ?
C2 N2 C4 C3 53.4(8) . . . . ?
C2 N2 C6 C5 -63.8(8) . . . . ?
C2 N2 C7 C8 52.4(10) . . . . ?
C3 N1 C1 C2 53.3(9) . . . . ?
C3 N1 C5 C6 -64.0(9) . . . . ?
C4 N2 C2 C1 -63.7(8) . . . . ?
C4 N2 C6 C5 53.8(8) . . . . ?
C4 N2 C7 C8 -69.5(10) . . . . ?
C5 N1 C1 C2 -64.0(9) . . . . ?
C5 N1 C3 C4 53.7(9) . . . . ?
C6 N2 C2 C1 53.7(8) . . . . ?
C6 N2 C4 C3 -63.9(8) . . . . ?
C6 N2 C7 C8 171.7(8) . . . . ?
C7 N2 C2 C1 172.9(7) . . . . ?
C7 N2 C4 C3 177.4(7) . . . . ?
C7 N2 C6 C5 174.4(7) . . . . ?

_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_p2_a
_database_code_depnum_ccdc_archive 'CCDC 1961531'
loop_
_audit_author_name
_audit_author_address
'Zhang Jin' 'Nanjing Tech University'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9 H19 Ag2 I3 N2)'
_chemical_formula_sum            'C18 H38 Ag4 I6 N4'
_chemical_formula_weight         1503.40
_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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0205(8)
_cell_length_b                   15.0458(10)
_cell_length_c                   15.0407(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.269(2)
_cell_angle_gamma                90
_cell_volume                     3399.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    7.735
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28919
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.356
_diffrn_ambient_temperature      323.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_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           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                5133
_reflns_number_total             5862
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       21308(500)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1746
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2956
_refine_ls_wR_factor_ref         0.2958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C3-C4 = C5-C6 = C7-C8 = C9-C10 = C11-C12
 1.53 with sigma of 0.01
 N1-C1 = N1-C3 = N1-C5 = N2-C2 = N2-C4 = N2-C6 = C13-N2 = C16-N4
 1.5 with sigma of 0.01
 N3-C7 = N3-C9 = N3-C11 = N4-C8 = N4-C10 = N4-C12
 1.5 with sigma of 0.01
 C13-C14 = C14-C15 = C16-C17 = C17-C18
 1.55 with sigma of 0.01
 N1-N2 = N3-N4
 2.58 with sigma of 0.01
 N1-C2 = N1-C4 = N1-C6 = N2-C3 = N2-C5 = N2-C1
 2.45 with sigma of 0.01
 N4-C9 = N4-C7 = N4-C11 = N3-C8 = N3-C10 = N3-C12
 2.45 with sigma of 0.01
 C1-C3 = C3-C5 = C5-C1 = C2-C4 = C4-C6 = C6-C2
 2.42 with sigma of 0.01
 C7-C9 = C9-C11 = C11-C7 = C8-C10 = C10-C12 = C12-C8
 2.42 with sigma of 0.01
 N2-C14 = C13-C15 = N4-C17 = C16-C18
 2.42 with sigma of 0.01
3. Rigid bond restraints
 N1, N2, C1, C2, C3, C4, C5, C6, C13, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, N4, C7, C8, C9, C10, C11, C12, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C13
\\sim C14 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
N3 \\sim N4 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C16
\\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5.a Riding coordinates:
 C15(H15A,H15B,H15C), C17(H17A,H17B)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C13(H13A,H13B), C14(H14A,H14B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B)
5.c Me refined with riding coordinates:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
I1 I 0.5353(4) 0.7625(4) 0.5439(4) 0.180(2) Uani 1 1 d . . . . .
I2 I 0.4636(4) 0.9618(5) 0.3289(4) 0.190(3) Uani 1 1 d . . . . .
I3 I 0.2647(4) 0.9693(4) 0.5448(4) 0.181(2) Uani 1 1 d . . . . .
Ag1 Ag 0.6124(5) 0.8904(5) 0.4246(5) 0.190(3) Uani 1 1 d . . . . .
Ag2 Ag 0.4437(6) 0.9255(5) 0.5291(6) 0.208(3) Uani 1 1 d . . . . .
N1 N 0.700(2) 0.802(2) 0.315(2) 0.194(11) Uani 1 1 d D U . . .
N2 N 0.7944(19) 0.705(2) 0.213(2) 0.194(11) Uani 1 1 d D U . . .
C1 C 0.6453(17) 0.729(3) 0.275(3) 0.194(11) Uani 1 1 d D U . . .
H1A H 0.6056 0.7528 0.2301 0.232 Uiso 1 1 calc R U . . .
H1B H 0.6094 0.7010 0.3208 0.232 Uiso 1 1 calc R U . . .
C2 C 0.708(2) 0.661(2) 0.234(3) 0.194(11) Uani 1 1 d D U . . .
H2A H 0.7180 0.6125 0.2754 0.233 Uiso 1 1 calc R U . . .
H2B H 0.6815 0.6369 0.1803 0.233 Uiso 1 1 calc R U . . .
C3 C 0.776(3) 0.761(3) 0.3648(16) 0.194(11) Uani 1 1 d D U . . .
H3A H 0.7537 0.7143 0.4031 0.233 Uiso 1 1 calc R U . . .
H3B H 0.8045 0.8057 0.4018 0.233 Uiso 1 1 calc R U . . .
C4 C 0.8419(19) 0.723(3) 0.299(3) 0.194(11) Uani 1 1 d D U . . .
H4A H 0.8898 0.7655 0.2892 0.233 Uiso 1 1 calc R U . . .
H4B H 0.8673 0.6688 0.3219 0.233 Uiso 1 1 calc R U . . .
C5 C 0.737(3) 0.8560(19) 0.240(3) 0.193(11) Uani 1 1 d D U . . .
H5A H 0.7841 0.8945 0.2622 0.231 Uiso 1 1 calc R U . . .
H5B H 0.6908 0.8928 0.2143 0.231 Uiso 1 1 calc R U . . .
C6 C 0.774(3) 0.793(3) 0.1703(19) 0.193(11) Uani 1 1 d D U . . .
H6A H 0.7307 0.7852 0.1229 0.231 Uiso 1 1 calc R U . . .
H6B H 0.8277 0.8180 0.1449 0.231 Uiso 1 1 calc R U . . .
C13 C 0.826(2) 0.634(3) 0.150(4) 0.196(11) Uani 1 1 d D U . . .
H13A H 0.8038 0.6442 0.0906 0.235 Uiso 1 1 calc R U . . .
H13B H 0.8067 0.5759 0.1701 0.235 Uiso 1 1 calc R U . . .
C14 C 0.929(2) 0.641(4) 0.153(4) 0.199(12) Uani 1 1 d D U . . .
H14A H 0.9524 0.6308 0.2124 0.239 Uiso 1 1 calc R U . . .
H14B H 0.9495 0.6985 0.1320 0.239 Uiso 1 1 calc R U . . .
C15 C 0.957(3) 0.565(4) 0.088(4) 0.206(15) Uani 1 1 d D U . . .
H15A H 0.9082 0.5496 0.0504 0.310 Uiso 1 1 d R U . . .
H15B H 0.9752 0.5143 0.1225 0.310 Uiso 1 1 d R U . . .
H15C H 1.0065 0.5847 0.0524 0.310 Uiso 1 1 d R U . . .
I4 I 0.2349(4) 0.4718(4) 0.5357(4) 0.193(3) Uani 1 1 d . . . . .
I5 I 0.0307(4) 0.6862(6) 0.4649(4) 0.224(4) Uani 1 1 d . . . . .
I6 I 0.0329(4) 0.4528(5) 0.2664(4) 0.190(3) Uani 1 1 d . . . . .
Ag3 Ag 0.1049(5) 0.5853(6) 0.6127(5) 0.208(3) Uani 1 1 d . . . . .
Ag4 Ag 0.0741(6) 0.4746(7) 0.4466(6) 0.245(4) Uani 1 1 d . . . . .
N3 N 0.197(3) 0.691(3) 0.703(3) 0.224(13) Uani 1 1 d D U . . .
N4 N 0.293(2) 0.796(2) 0.797(2) 0.223(13) Uani 1 1 d D U . . .
C7 C 0.273(3) 0.727(4) 0.650(2) 0.222(13) Uani 1 1 d D U . . .
H7A H 0.2515 0.7702 0.6076 0.267 Uiso 1 1 calc R U . . .
H7B H 0.3015 0.6789 0.6181 0.267 Uiso 1 1 calc R U . . .
C8 C 0.340(2) 0.770(3) 0.713(3) 0.223(13) Uani 1 1 d D U . . .
H8A H 0.3875 0.7290 0.7266 0.267 Uiso 1 1 calc R U . . .
H8B H 0.3651 0.8225 0.6854 0.267 Uiso 1 1 calc R U . . .
C9 C 0.143(2) 0.769(3) 0.736(4) 0.223(13) Uani 1 1 d D U . . .
H9A H 0.1033 0.7492 0.7822 0.267 Uiso 1 1 calc R U . . .
H9B H 0.1081 0.7930 0.6875 0.267 Uiso 1 1 calc R U . . .
C10 C 0.207(3) 0.839(2) 0.772(3) 0.222(13) Uani 1 1 d D U . . .
H10A H 0.2169 0.8842 0.7270 0.267 Uiso 1 1 calc R U . . .
H10B H 0.1806 0.8675 0.8234 0.267 Uiso 1 1 calc R U . . .
C11 C 0.234(4) 0.644(2) 0.782(3) 0.223(13) Uani 1 1 d D U . . .
H11A H 0.2810 0.6035 0.7641 0.268 Uiso 1 1 calc R U . . .
H11B H 0.1880 0.6098 0.8113 0.268 Uiso 1 1 calc R U . . .
C12 C 0.272(4) 0.712(3) 0.847(2) 0.223(13) Uani 1 1 d D U . . .
H12A H 0.2290 0.7248 0.8931 0.268 Uiso 1 1 calc R U . . .
H12B H 0.3257 0.6895 0.8747 0.268 Uiso 1 1 calc R U . . .
C16 C 0.340(5) 0.848(3) 0.868(2) 0.227(13) Uani 1 1 d D U . . .
H16A H 0.3940 0.8179 0.8876 0.272 Uiso 1 1 calc R U . . .
H16B H 0.3021 0.8569 0.9195 0.272 Uiso 1 1 calc R U . . .
C17 C 0.363(3) 0.9384(16) 0.825(3) 0.229(14) Uani 1 1 d D U . . .
H17A H 0.3318 0.9871 0.8530 0.275 Uiso 1 1 d R U . . .
H17B H 0.3493 0.9380 0.7619 0.275 Uiso 1 1 d R U . . .
C18 C 0.465(3) 0.946(5) 0.840(5) 0.235(16) Uani 1 1 d D U . . .
H18A H 0.4864 1.0009 0.8154 0.353 Uiso 1 1 calc R U . . .
H18B H 0.4776 0.9454 0.9032 0.353 Uiso 1 1 calc R U . . .
H18C H 0.4947 0.8971 0.8125 0.353 Uiso 1 1 calc R 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
I1 Ag1 2.878(10) . ?
I1 Ag2 2.820(10) . ?
I2 Ag1 2.861(10) . ?
I2 Ag2 3.058(11) 3_676 ?
I2 Ag2 3.076(10) . ?
I3 Ag1 2.840(10) 3_676 ?
I3 Ag2 2.779(10) . ?
Ag1 I3 2.840(10) 3_676 ?
Ag1 Ag2 3.034(11) . ?
Ag1 Ag2 2.978(10) 3_676 ?
Ag1 N1 2.49(2) . ?
Ag2 I2 3.058(11) 3_676 ?
Ag2 Ag1 2.978(10) 3_676 ?
Ag2 Ag2 2.944(16) 3_676 ?
N1 C1 1.500(9) . ?
N1 C3 1.493(9) . ?
N1 C5 1.497(9) . ?
N2 C2 1.497(9) . ?
N2 C4 1.500(9) . ?
N2 C6 1.496(9) . ?
N2 C13 1.505(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.523(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.521(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.554(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.558(10) . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
I4 Ag3 2.844(11) . ?
I4 Ag4 2.757(11) . ?
I5 Ag3 2.910(11) . ?
I5 Ag4 3.182(14) 3_566 ?
I5 Ag4 3.262(14) . ?
I6 Ag3 2.821(10) 3_566 ?
I6 Ag4 2.796(11) . ?
Ag3 I6 2.821(10) 3_566 ?
Ag3 Ag4 2.969(11) 3_566 ?
Ag3 Ag4 3.037(12) . ?
Ag3 N3 2.50(2) . ?
Ag4 I5 3.181(14) 3_566 ?
Ag4 Ag3 2.969(11) 3_566 ?
Ag4 Ag4 2.856(18) 3_566 ?
N3 C7 1.493(9) . ?
N3 C9 1.498(9) . ?
N3 C11 1.498(9) . ?
N4 C8 1.499(9) . ?
N4 C10 1.496(9) . ?
N4 C12 1.496(9) . ?
N4 C16 1.506(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.522(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.521(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.545(10) . ?
C17 H17A 0.9701 . ?
C17 H17B 0.9699 . ?
C17 C18 1.552(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 I1 Ag1 64.3(3) . . ?
Ag1 I2 Ag2 61.3(3) . . ?
Ag1 I2 Ag2 60.3(2) . 3_676 ?
Ag2 I2 Ag2 57.4(3) 3_676 . ?
Ag2 I3 Ag1 64.0(3) . 3_676 ?
I1 Ag1 Ag2 56.9(2) . . ?
I1 Ag1 Ag2 111.2(3) . 3_676 ?
I2 Ag1 I1 104.4(3) . . ?
I2 Ag1 Ag2 63.1(3) . 3_676 ?
I2 Ag1 Ag2 62.8(2) . . ?
I3 Ag1 I1 131.3(3) 3_676 . ?
I3 Ag1 I2 107.9(3) 3_676 . ?
I3 Ag1 Ag2 57.0(2) 3_676 3_676 ?
I3 Ag1 Ag2 109.3(3) 3_676 . ?
Ag2 Ag1 Ag2 58.6(3) 3_676 . ?
N1 Ag1 I1 105.7(9) . . ?
N1 Ag1 I2 106.2(9) . . ?
N1 Ag1 I3 99.1(10) . 3_676 ?
N1 Ag1 Ag2 151.5(10) . . ?
N1 Ag1 Ag2 143.1(9) . 3_676 ?
I1 Ag2 I2 100.5(3) . . ?
I1 Ag2 I2 101.9(3) . 3_676 ?
I1 Ag2 Ag1 58.8(2) . . ?
I1 Ag2 Ag1 158.2(4) . 3_676 ?
I1 Ag2 Ag2 113.9(4) . 3_676 ?
I2 Ag2 I2 122.6(3) 3_676 . ?
I3 Ag2 I1 132.1(3) . . ?
I3 Ag2 I2 98.1(3) . . ?
I3 Ag2 I2 104.3(3) . 3_676 ?
I3 Ag2 Ag1 153.6(4) . . ?
I3 Ag2 Ag1 59.0(2) . 3_676 ?
I3 Ag2 Ag2 113.7(4) . 3_676 ?
Ag1 Ag2 I2 55.8(2) . . ?
Ag1 Ag2 I2 56.6(2) 3_676 3_676 ?
Ag1 Ag2 I2 94.6(3) . 3_676 ?
Ag1 Ag2 I2 95.3(3) 3_676 . ?
Ag1 Ag2 Ag1 121.4(3) 3_676 . ?
Ag2 Ag2 I2 61.0(3) 3_676 . ?
Ag2 Ag2 I2 61.6(3) 3_676 3_676 ?
Ag2 Ag2 Ag1 61.6(3) 3_676 3_676 ?
Ag2 Ag2 Ag1 59.7(3) 3_676 . ?
C1 N1 Ag1 111.7(19) . . ?
C3 N1 Ag1 107(2) . . ?
C3 N1 C1 107.9(8) . . ?
C3 N1 C5 108.1(8) . . ?
C5 N1 Ag1 114.4(19) . . ?
C5 N1 C1 107.4(7) . . ?
C2 N2 C4 107.7(7) . . ?
C2 N2 C13 95(2) . . ?
C4 N2 C13 121(2) . . ?
C6 N2 C2 108.0(7) . . ?
C6 N2 C4 107.7(7) . . ?
C6 N2 C13 115(4) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.8(7) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 C1 109.1(7) . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.3(7) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 108.8(7) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 109.1(7) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 109.2(7) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C13 H13A 110.8 . . ?
N2 C13 H13B 110.8 . . ?
N2 C13 C14 104.8(9) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
C13 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C13 C14 C15 102.0(9) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 H15C 109.7 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Ag4 I4 Ag3 65.6(3) . . ?
Ag3 I5 Ag4 58.6(3) . . ?
Ag3 I5 Ag4 58.1(3) . 3_566 ?
Ag4 I5 Ag4 52.6(3) 3_566 . ?
Ag4 I6 Ag3 63.8(3) . 3_566 ?
I4 Ag3 I5 105.3(3) . . ?
I4 Ag3 Ag4 55.8(3) . . ?
I4 Ag3 Ag4 108.5(4) . 3_566 ?
I5 Ag3 Ag4 66.5(3) . . ?
I5 Ag3 Ag4 65.5(3) . 3_566 ?
I6 Ag3 I4 130.3(4) 3_566 . ?
I6 Ag3 I5 108.6(3) 3_566 . ?
I6 Ag3 Ag4 57.7(3) 3_566 3_566 ?
I6 Ag3 Ag4 108.0(3) 3_566 . ?
Ag4 Ag3 Ag4 56.8(3) 3_566 . ?
N3 Ag3 I4 103.0(11) . . ?
N3 Ag3 I5 106.9(11) . . ?
N3 Ag3 I6 100.6(11) . 3_566 ?
N3 Ag3 Ag4 151.3(11) . . ?
N3 Ag3 Ag4 148.4(11) . 3_566 ?
I4 Ag4 I5 102.6(4) . 3_566 ?
I4 Ag4 I5 98.6(3) . . ?
I4 Ag4 I6 131.2(4) . . ?
I4 Ag4 Ag3 58.6(3) . . ?
I4 Ag4 Ag3 158.7(5) . 3_566 ?
I4 Ag4 Ag4 114.4(5) . 3_566 ?
I5 Ag4 I5 127.4(3) 3_566 . ?
I6 Ag4 I5 98.8(4) . . ?
I6 Ag4 I5 102.1(3) . 3_566 ?
I6 Ag4 Ag3 58.5(3) . 3_566 ?
I6 Ag4 Ag3 153.3(5) . . ?
I6 Ag4 Ag4 114.0(5) . 3_566 ?
Ag3 Ag4 I5 98.1(3) 3_566 . ?
Ag3 Ag4 I5 54.9(3) . . ?
Ag3 Ag4 I5 56.3(3) 3_566 3_566 ?
Ag3 Ag4 I5 98.4(3) . 3_566 ?
Ag3 Ag4 Ag3 123.2(3) 3_566 . ?
Ag4 Ag4 I5 65.2(4) 3_566 3_566 ?
Ag4 Ag4 I5 62.2(4) 3_566 . ?
Ag4 Ag4 Ag3 60.4(3) 3_566 . ?
Ag4 Ag4 Ag3 62.8(3) 3_566 3_566 ?
C7 N3 Ag3 111(2) . . ?
C7 N3 C9 107.9(8) . . ?
C7 N3 C11 107.8(8) . . ?
C9 N3 Ag3 112(2) . . ?
C11 N3 Ag3 110(2) . . ?
C11 N3 C9 107.7(8) . . ?
C8 N4 C16 121(3) . . ?
C10 N4 C8 107.8(8) . . ?
C10 N4 C16 111(4) . . ?
C12 N4 C8 107.6(7) . . ?
C12 N4 C10 107.9(8) . . ?
C12 N4 C16 101(2) . . ?
N3 C7 H7A 109.8 . . ?
N3 C7 H7B 109.8 . . ?
N3 C7 C8 109.3(7) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N4 C8 C7 109.0(7) . . ?
N4 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
N3 C9 C10 109.0(7) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N4 C10 C9 109.1(7) . . ?
N4 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
N3 C11 C12 109.0(7) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N4 C12 C11 109.2(7) . . ?
N4 C12 H12A 109.8 . . ?
N4 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N4 C16 H16A 110.7 . . ?
N4 C16 H16B 110.7 . . ?
N4 C16 C17 105.2(9) . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
C16 C17 H17A 111.6 . . ?
C16 C17 H17B 111.2 . . ?
C16 C17 C18 102.9(9) . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 110.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 N1 C1 C2 -162(3) . . . . ?
Ag1 N1 C3 C4 -168(3) . . . . ?
Ag1 N1 C5 C6 -170(3) . . . . ?
N1 C1 C2 N2 -24(3) . . . . ?
N1 C3 C4 N2 -23(3) . . . . ?
N1 C5 C6 N2 -22(3) . . . . ?
N2 C13 C14 C15 179(5) . . . . ?
C1 N1 C3 C4 71.6(18) . . . . ?
C1 N1 C5 C6 -45(2) . . . . ?
C2 N2 C4 C3 -45(2) . . . . ?
C2 N2 C6 C5 71.0(18) . . . . ?
C2 N2 C13 C14 -154(4) . . . . ?
C3 N1 C1 C2 -44(2) . . . . ?
C3 N1 C5 C6 70.9(18) . . . . ?
C4 N2 C2 C1 71.9(17) . . . . ?
C4 N2 C6 C5 -45(2) . . . . ?
C4 N2 C13 C14 -40(6) . . . . ?
C5 N1 C1 C2 72.2(17) . . . . ?
C5 N1 C3 C4 -44(2) . . . . ?
C6 N2 C2 C1 -44(2) . . . . ?
C6 N2 C4 C3 71.7(18) . . . . ?
C6 N2 C13 C14 93(4) . . . . ?
C13 N2 C2 C1 -163(4) . . . . ?
C13 N2 C4 C3 -152(4) . . . . ?
C13 N2 C6 C5 176(3) . . . . ?
Ag3 N3 C7 C8 -165(3) . . . . ?
Ag3 N3 C9 C10 -168(3) . . . . ?
Ag3 N3 C11 C12 -167(3) . . . . ?
N3 C7 C8 N4 -23(3) . . . . ?
N3 C9 C10 N4 -23(3) . . . . ?
N3 C11 C12 N4 -23(3) . . . . ?
N4 C16 C17 C18 -126(5) . . . . ?
C7 N3 C9 C10 -45(2) . . . . ?
C7 N3 C11 C12 71.2(19) . . . . ?
C8 N4 C10 C9 71.3(19) . . . . ?
C8 N4 C12 C11 -45(2) . . . . ?
C8 N4 C16 C17 63(5) . . . . ?
C9 N3 C7 C8 71.3(19) . . . . ?
C9 N3 C11 C12 -45(2) . . . . ?
C10 N4 C8 C7 -45(2) . . . . ?
C10 N4 C12 C11 71.2(19) . . . . ?
C10 N4 C16 C17 -65(5) . . . . ?
C11 N3 C7 C8 -45(2) . . . . ?
C11 N3 C9 C10 71.5(19) . . . . ?
C12 N4 C8 C7 71.3(19) . . . . ?
C12 N4 C10 C9 -45(2) . . . . ?
C12 N4 C16 C17 -179(4) . . . . ?
C16 N4 C8 C7 -174(4) . . . . ?
C16 N4 C10 C9 -154(3) . . . . ?
C16 N4 C12 C11 -172(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_c135
_database_code_depnum_ccdc_archive 'CCDC 1961690'
loop_
_audit_author_name
_audit_author_address
'Zhang Jin' 'Nanjing Tech University'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H38 Ag4 I6 N4'
_chemical_formula_sum            'C18 H38 Ag4 I6 N4'
_chemical_formula_weight         1503.40
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   15.1410(9)
_cell_length_b                   15.1410(9)
_cell_length_c                   15.1410(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3471.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    408
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    7.575
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0839 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.7606. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2720
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_temperature      408
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                756
_reflns_number_total             1356
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.081
_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)+(0.0497P)²+11.0148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C4 = C4-C5
 1.53 with sigma of 0.02
 I1-Ag1 \\sim I1B-Ag1
 with sigma of 0.02
 I1-Ag2 \\sim I1B-Ag2
 with sigma of 0.02
 N1-C1 \\sim N2-C2
 with sigma of 0.02
3. Rigid bond restraints
 N1, C1, C2, N2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: I1(0.33333) I1A(0.33333) I1B(0.33333) Ag1(0.33333) Ag2(0.33333)
 H3A(0.33333) H3B(0.33333) C4(0.33333) H4A(0.33333) H4B(0.33333) H5A(0.33333)
 H5B(0.33333) H5C(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
6.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I1 I 0.9509(15) 0.7309(6) 0.5376(9) 0.089(4) Uani 0.3333 1 d D . P . 1
I1A I 0.9652(3) 0.67714(19) 0.5345(2) 0.0899(8) Uani 0.3333 1 d . . P . 3
I1B I 0.9661(15) 0.7318(6) 0.5314(8) 0.080(3) Uani 0.3333 1 d D . P . 2
Ag1 Ag 0.9110(12) 0.5974(12) 0.3872(3) 0.128(3) Uani 0.3333 1 d D . P . .
Ag2 Ag 0.9752(4) 0.5555(2) 0.57612(16) 0.1293(11) Uani 0.3333 1 d D . P . .
N1 N 0.8073(4) 0.6927(4) 0.3073(4) 0.083(3) Uani 1 3 d DS TU P . .
N2 N 0.7088(4) 0.7912(4) 0.2088(4) 0.080(3) Uani 1 3 d DS TU P . .
C1 C 0.7882(6) 0.6500(6) 0.2232(6) 0.090(2) Uani 1 1 d D U . . .
H1A H 0.7546 0.5965 0.2340 0.108 Uiso 1 1 calc R U . . .
H1B H 0.8433 0.6332 0.1952 0.108 Uiso 1 1 calc R U . . .
C2 C 0.7369(6) 0.7088(6) 0.1613(5) 0.088(2) Uani 1 1 d D U . . .
H2A H 0.7733 0.7242 0.1109 0.106 Uiso 1 1 calc R U . . .
H2B H 0.6852 0.6776 0.1397 0.106 Uiso 1 1 calc R U . . .
C3 C 0.6528(7) 0.8472(7) 0.1528(7) 0.164(9) Uani 1 3 d DS TU P . .
H3A H 0.6802 0.8422 0.0951 0.196 Uiso 0.3333 1 calc R U P A .
H3B H 0.5984 0.8137 0.1484 0.196 Uiso 0.3333 1 calc R U P . .
C4 C 0.623(3) 0.9368(18) 0.155(2) 0.165(15) Uani 0.3333 1 d D U P A -1
H4A H 0.6711 0.9788 0.1512 0.198 Uiso 0.3333 1 calc R U P A -1
H4B H 0.5867 0.9494 0.2062 0.198 Uiso 0.3333 1 calc R U P A -1
C5 C 0.5677(7) 0.9323(7) 0.0677(7) 0.222(16) Uani 1 3 d DS TU P . .
H5A H 0.5776 0.8765 0.0392 0.334 Uiso 0.3333 1 calc R U P A -1
H5B H 0.5855 0.9793 0.0289 0.334 Uiso 0.3333 1 calc R U P A -1
H5C H 0.5061 0.9384 0.0813 0.334 Uiso 0.3333 1 calc 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
I1 Ag1 2.723(13) 12_664 ?
I1 Ag1 3.12(3) 6_566 ?
I1 Ag1 3.105(19) . ?
I1 Ag2 2.835(15) 24_657 ?
I1 Ag2 2.745(10) . ?
I1A Ag1 2.666(16) . ?
I1A Ag1 2.312(9) 12_664 ?
I1A Ag1 2.68(2) 6_566 ?
I1A Ag2 3.163(7) 6_566 ?
I1A Ag2 2.057(5) 24_657 ?
I1A Ag2 1.952(4) . ?
I1A Ag2 3.136(7) 18_755 ?
I1B Ag1 2.738(12) 12_664 ?
I1B Ag1 3.10(2) . ?
I1B Ag1 3.15(3) 6_566 ?
I1B Ag2 2.720(14) 24_657 ?
I1B Ag2 2.758(9) . ?
Ag1 I1 2.723(13) 6_566 ?
Ag1 I1A 2.68(2) 12_664 ?
Ag1 I1A 2.312(9) 6_566 ?
Ag1 I1B 2.738(12) 6_566 ?
Ag1 Ag1 0.447(17) 12_664 ?
Ag1 Ag1 0.447(17) 6_566 ?
Ag1 Ag2 2.865(10) 6_566 ?
Ag1 Ag2 3.037(12) 24_657 ?
Ag1 Ag2 2.938(5) 13_766 ?
Ag1 Ag2 2.989(13) 12_664 ?
Ag1 N1 2.451(11) . ?
Ag2 I1 2.836(15) 18_755 ?
Ag2 I1A 2.057(5) 18_755 ?
Ag2 I1B 2.720(14) 18_755 ?
Ag2 Ag1 2.938(5) 13_766 ?
Ag2 Ag1 2.865(10) 12_664 ?
Ag2 Ag2 1.476(2) 18_755 ?
Ag2 Ag2 2.554(4) 6_566 ?
Ag2 Ag2 2.554(4) 12_664 ?
Ag2 Ag2 1.476(2) 24_657 ?
N1 Ag1 2.451(11) 12_664 ?
N1 Ag1 2.451(11) 6_566 ?
N1 C1 1.458(9) . ?
N1 C1 1.458(9) 12_664 ?
N1 C1 1.458(9) 6_566 ?
N2 C2 1.502(9) 12_664 ?
N2 C2 1.502(9) . ?
N2 C2 1.502(9) 6_566 ?
N2 C3 1.47(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.431(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.564(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
Ag1 I1 Ag1 4.6(8) 12_664 . ?
Ag1 I1 Ag1 8.2(3) . 6_566 ?
Ag1 I1 Ag1 4.1(6) 12_664 6_566 ?
Ag1 I1 Ag2 63.2(2) 12_664 . ?
Ag1 I1 Ag2 63.8(3) 12_664 24_657 ?
Ag2 I1 Ag1 60.90(19) . 6_566 ?
Ag2 I1 Ag1 63.8(2) 24_657 6_566 ?
Ag2 I1 Ag1 63.3(2) . . ?
Ag2 I1 Ag1 61.3(2) 24_657 . ?
Ag2 I1 Ag2 30.62(14) . 24_657 ?
Ag1 I1A Ag1 6.3(8) 12_664 . ?
Ag1 I1A Ag1 9.6(3) . 6_566 ?
Ag1 I1A Ag1 6.0(4) 12_664 6_566 ?
Ag1 I1A Ag2 65.3(4) . 18_755 ?
Ag1 I1A Ag2 64.0(4) 12_664 6_566 ?
Ag1 I1A Ag2 63.2(3) 6_566 6_566 ?
Ag1 I1A Ag2 65.7(3) 12_664 18_755 ?
Ag1 I1A Ag2 60.10(16) 6_566 18_755 ?
Ag1 I1A Ag2 58.15(15) . 6_566 ?
Ag2 I1A Ag1 78.89(17) 24_657 . ?
Ag2 I1A Ag1 84.0(2) . 12_664 ?
Ag2 I1A Ag1 82.4(3) 24_657 6_566 ?
Ag2 I1A Ag1 82.3(3) . . ?
Ag2 I1A Ag1 84.3(3) 24_657 12_664 ?
Ag2 I1A Ag1 78.7(2) . 6_566 ?
Ag2 I1A Ag2 53.79(17) . 6_566 ?
Ag2 I1A Ag2 55.83(9) 18_755 6_566 ?
Ag2 I1A Ag2 43.10(11) . 24_657 ?
Ag2 I1A Ag2 22.10(15) 24_657 6_566 ?
Ag2 I1A Ag2 54.20(17) 24_657 18_755 ?
Ag2 I1A Ag2 20.52(16) . 18_755 ?
Ag1 I1B Ag1 3.5(6) 12_664 6_566 ?
Ag1 I1B Ag1 8.2(2) . 6_566 ?
Ag1 I1B Ag1 5.2(8) 12_664 . ?
Ag1 I1B Ag2 62.8(3) 12_664 . ?
Ag2 I1B Ag1 62.5(2) 24_657 . ?
Ag2 I1B Ag1 65.1(3) 24_657 12_664 ?
Ag2 I1B Ag1 63.3(3) . . ?
Ag2 I1B Ag1 64.6(2) 24_657 6_566 ?
Ag2 I1B Ag1 60.4(2) . 6_566 ?
Ag2 I1B Ag2 31.25(12) 24_657 . ?
I1 Ag1 Ag2 60.0(4) 6_566 13_766 ?
I1 Ag1 Ag2 86.4(5) 6_566 12_664 ?
I1 Ag1 Ag2 85.1(4) 6_566 24_657 ?
I1 Ag1 Ag2 58.8(3) 6_566 6_566 ?
I1A Ag1 I1A 106.5(5) 6_566 12_664 ?
I1A Ag1 I1A 106.8(7) 6_566 . ?
I1A Ag1 I1A 97.1(2) . 12_664 ?
I1A Ag1 Ag2 88.7(2) 12_664 24_657 ?
I1A Ag1 Ag2 90.9(3) 12_664 6_566 ?
I1A Ag1 Ag2 39.8(2) 12_664 12_664 ?
I1A Ag1 Ag2 88.46(14) . 12_664 ?
I1A Ag1 Ag2 70.3(3) 6_566 24_657 ?
I1A Ag1 Ag2 44.17(14) 6_566 13_766 ?
I1A Ag1 Ag2 67.7(4) 12_664 13_766 ?
I1A Ag1 Ag2 41.7(2) . 24_657 ?
I1A Ag1 Ag2 91.1(2) . 13_766 ?
I1A Ag1 Ag2 69.6(4) . 6_566 ?
I1A Ag1 Ag2 72.0(2) 6_566 12_664 ?
I1A Ag1 Ag2 42.66(19) 6_566 6_566 ?
I1A Ag1 N1 123.4(3) 6_566 . ?
I1B Ag1 Ag2 57.1(3) 6_566 13_766 ?
I1B Ag1 Ag2 86.3(4) 6_566 24_657 ?
I1B Ag1 Ag2 58.9(3) 6_566 6_566 ?
I1B Ag1 Ag2 82.6(5) 6_566 12_664 ?
Ag1 Ag1 I1 150(6) 12_664 6_566 ?
Ag1 Ag1 I1 146(6) 6_566 6_566 ?
Ag1 Ag1 I1A 87(5) 6_566 . ?
Ag1 Ag1 I1A 139(4) 6_566 6_566 ?
Ag1 Ag1 I1A 84(5) 12_664 12_664 ?
Ag1 Ag1 I1A 141(4) 12_664 6_566 ?
Ag1 Ag1 I1A 35(4) 12_664 . ?
Ag1 Ag1 I1A 33(4) 6_566 12_664 ?
Ag1 Ag1 I1B 141(6) 6_566 6_566 ?
Ag1 Ag1 I1B 154(5) 12_664 6_566 ?
Ag1 Ag1 Ag1 59.993(6) 6_566 12_664 ?
Ag1 Ag1 Ag2 115.2(4) 12_664 13_766 ?
Ag1 Ag1 Ag2 102(2) 12_664 6_566 ?
Ag1 Ag1 Ag2 70(2) 6_566 12_664 ?
Ag1 Ag1 Ag2 73(2) 12_664 24_657 ?
Ag1 Ag1 Ag2 99(3) 12_664 12_664 ?
Ag1 Ag1 Ag2 99(3) 6_566 13_766 ?
Ag1 Ag1 Ag2 115.8(2) 6_566 6_566 ?
Ag1 Ag1 Ag2 101(2) 6_566 24_657 ?
Ag1 Ag1 N1 84.77(19) 12_664 . ?
Ag1 Ag1 N1 84.8(2) 6_566 . ?
Ag2 Ag1 Ag2 51.67(10) 6_566 12_664 ?
Ag2 Ag1 Ag2 28.83(10) 13_766 12_664 ?
Ag2 Ag1 Ag2 29.44(5) 6_566 13_766 ?
Ag2 Ag1 Ag2 28.77(11) 6_566 24_657 ?
Ag2 Ag1 Ag2 50.57(12) 13_766 24_657 ?
Ag2 Ag1 Ag2 58.60(8) 12_664 24_657 ?
N1 Ag1 I1 106.5(4) . 6_566 ?
N1 Ag1 I1A 109.7(8) . 12_664 ?
N1 Ag1 I1A 110.1(5) . . ?
N1 Ag1 I1B 107.9(3) . 6_566 ?
N1 Ag1 Ag2 147.8(10) . 12_664 ?
N1 Ag1 Ag2 158.8(6) . 13_766 ?
N1 Ag1 Ag2 159.0(9) . 6_566 ?
N1 Ag1 Ag2 149.5(8) . 24_657 ?
I1 Ag2 I1 135.0(3) . 18_755 ?
I1 Ag2 Ag1 151.8(7) . 13_766 ?
I1 Ag2 Ag1 149.8(6) 18_755 12_664 ?
I1 Ag2 Ag1 56.2(3) 18_755 13_766 ?
I1 Ag2 Ag1 58.0(3) . 12_664 ?
I1A Ag2 I1A 149.46(17) . 18_755 ?
I1A Ag2 Ag1 51.6(3) 18_755 13_766 ?
I1A Ag2 Ag1 53.37(15) . 12_664 ?
I1A Ag2 Ag1 148.2(6) . 13_766 ?
I1A Ag2 Ag1 145.3(4) 18_755 12_664 ?
I1A Ag2 Ag2 85.0(3) 18_755 12_664 ?
I1A Ag2 Ag2 120.14(11) 18_755 6_566 ?
I1A Ag2 Ag2 88.1(3) . 6_566 ?
I1A Ag2 Ag2 121.95(10) . 12_664 ?
I1B Ag2 I1B 133.8(3) 18_755 . ?
I1B Ag2 Ag1 147.0(7) . 13_766 ?
I1B Ag2 Ag1 57.7(3) 18_755 13_766 ?
I1B Ag2 Ag1 153.2(6) 18_755 12_664 ?
I1B Ag2 Ag1 58.2(2) . 12_664 ?
Ag1 Ag2 Ag1 128.9(3) 12_664 13_766 ?
Ag2 Ag2 I1 78.1(6) 24_657 . ?
Ag2 Ag2 I1 95.2(5) 6_566 . ?
Ag2 Ag2 I1 127.1(2) 12_664 . ?
Ag2 Ag2 I1 71.3(5) 18_755 18_755 ?
Ag2 Ag2 I1 132.9(5) 18_755 . ?
Ag2 Ag2 I1 127.6(4) 24_657 18_755 ?
Ag2 Ag2 I1 92.6(5) 12_664 18_755 ?
Ag2 Ag2 I1 125.8(3) 6_566 18_755 ?
Ag2 Ag2 I1A 126.3(3) 24_657 18_755 ?
Ag2 Ag2 I1A 72.2(3) 24_657 . ?
Ag2 Ag2 I1A 131.9(4) 18_755 . ?
Ag2 Ag2 I1A 64.7(3) 18_755 18_755 ?
Ag2 Ag2 I1B 75.8(5) 18_755 18_755 ?
Ag2 Ag2 I1B 126.8(2) 12_664 . ?
Ag2 Ag2 I1B 90.8(5) 6_566 . ?
Ag2 Ag2 I1B 126.3(4) 24_657 18_755 ?
Ag2 Ag2 I1B 127.4(3) 6_566 18_755 ?
Ag2 Ag2 I1B 73.0(5) 24_657 . ?
Ag2 Ag2 I1B 97.1(5) 12_664 18_755 ?
Ag2 Ag2 I1B 135.9(5) 18_755 . ?
Ag2 Ag2 Ag1 72.6(5) 18_755 13_766 ?
Ag2 Ag2 Ag1 78.0(5) 24_657 12_664 ?
Ag2 Ag2 Ag1 66.7(5) 6_566 12_664 ?
Ag2 Ag2 Ag1 77.5(4) 24_657 13_766 ?
Ag2 Ag2 Ag1 69.16(14) 12_664 12_664 ?
Ag2 Ag2 Ag1 82.1(3) 18_755 12_664 ?
Ag2 Ag2 Ag1 66.7(4) 12_664 13_766 ?
Ag2 Ag2 Ag1 69.7(2) 6_566 13_766 ?
Ag2 Ag2 Ag2 90.0 24_657 12_664 ?
Ag2 Ag2 Ag2 30.117(19) 18_755 12_664 ?
Ag2 Ag2 Ag2 30.12(2) 24_657 6_566 ?
Ag2 Ag2 Ag2 119.76(4) 18_755 24_657 ?
Ag2 Ag2 Ag2 59.999(1) 12_664 6_566 ?
Ag2 Ag2 Ag2 89.997(1) 18_755 6_566 ?
Ag1 N1 Ag1 10.5(4) 12_664 6_566 ?
Ag1 N1 Ag1 10.5(4) 12_664 . ?
Ag1 N1 Ag1 10.5(4) 6_566 . ?
C1 N1 Ag1 109.2(8) 6_566 12_664 ?
C1 N1 Ag1 107.3(6) 12_664 12_664 ?
C1 N1 Ag1 117.3(6) 6_566 . ?
C1 N1 Ag1 117.3(6) . 12_664 ?
C1 N1 Ag1 109.2(8) 12_664 . ?
C1 N1 Ag1 117.3(6) 12_664 6_566 ?
C1 N1 Ag1 107.3(6) . . ?
C1 N1 Ag1 107.3(6) 6_566 6_566 ?
C1 N1 Ag1 109.2(8) . 6_566 ?
C1 N1 C1 107.6(6) 12_664 . ?
C1 N1 C1 107.6(6) 12_664 6_566 ?
C1 N1 C1 107.6(6) 6_566 . ?
C2 N2 C2 107.4(5) 12_664 . ?
C2 N2 C2 107.4(5) 6_566 . ?
C2 N2 C2 107.4(5) 12_664 6_566 ?
C3 N2 C2 111.5(5) . 12_664 ?
C3 N2 C2 111.5(5) . . ?
C3 N2 C2 111.5(5) . 6_566 ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.6(8) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 109.7(7) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 103.2 . . ?
N2 C3 H3B 103.2 . . ?
H3A C3 H3B 105.2 . . ?
C4 C3 N2 135.9(10) . . ?
C4 C3 H3A 103.2 . . ?
C4 C3 H3B 103.2 . . ?
C3 C4 H4A 112.5 . . ?
C3 C4 H4B 112.5 . . ?
C3 C4 C5 96.3(18) . . ?
H4A C4 H4B 110.0 . . ?
C5 C4 H4A 112.5 . . ?
C5 C4 H4B 112.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 N1 C1 C2 -174.2(8) 12_664 . . . ?
Ag1 N1 C1 C2 -170.6(8) . . . . ?
Ag1 N1 C1 C2 178.5(6) 6_566 . . . ?
N1 C1 C2 N2 -7.8(9) . . . . ?
N2 C3 C4 C5 180.000(6) . . . . ?
C1 N1 C1 C2 -53.2(8) 12_664 . . . ?
C1 N1 C1 C2 62.4(8) 6_566 . . . ?
C2 N2 C2 C1 -53.3(8) 6_566 . . . ?
C2 N2 C2 C1 62.0(7) 12_664 . . . ?
C2 N2 C3 C4 -45(3) 12_664 . . . ?
C2 N2 C3 C4 -165(3) . . . . ?
C2 N2 C3 C4 75(3) 6_566 . . . ?
C3 N2 C2 C1 -175.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
