# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 2003491'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag2 I4, 2(C11 H15 N2)'
_chemical_formula_sum            'C22 H30 Ag2 I4 N4'
_chemical_formula_weight         1073.84

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0674(4)
_cell_length_b                   19.8103(10)
_cell_length_c                   21.2365(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.976(2)
_cell_angle_gamma                90
_cell_volume                     2969.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      28.34

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.495
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43180
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7394
_reflns_number_gt                6110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+11.8169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7394
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 1.01495(10) 0.26958(3) 0.96238(3) 0.06223(18) Uani 1 1 d . . . . .
Ag2 Ag 0.49860(10) 0.26946(3) 0.96144(3) 0.06258(18) Uani 1 1 d . . . . .
I1 I 0.76979(7) 0.32549(2) 1.05568(2) 0.04640(13) Uani 1 1 d . . . . .
I2 I 0.74478(8) 0.22318(3) 0.86997(3) 0.06174(16) Uani 1 1 d . . . . .
I3 I 1.24812(7) 0.37058(3) 0.91068(2) 0.05192(14) Uani 1 1 d . . . . .
I4 I 1.26632(8) 0.17225(2) 1.02268(2) 0.05236(14) Uani 1 1 d . . . . .
N1 N 0.2636(8) 0.3854(3) 0.1513(3) 0.0404(11) Uani 1 1 d . . . . .
N2 N 0.2575(8) 0.4777(3) 0.0964(3) 0.0437(12) Uani 1 1 d . . . . .
N3 N 0.2667(9) 0.4182(3) 0.5792(3) 0.0471(13) Uani 1 1 d . . . . .
N4 N 0.2718(9) 0.3603(3) 0.6663(3) 0.0488(14) Uani 1 1 d . . . . .
C1 C 0.2629(10) 0.4109(4) 0.0928(3) 0.0473(15) Uani 1 1 d . . . . .
H1 H 0.2658 0.3859 0.0559 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2664(13) 0.3136(4) 0.1667(4) 0.0565(19) Uani 1 1 d . . . . .
H2A H 0.1449 0.3004 0.1808 0.085 Uiso 1 1 calc R U . . .
H2B H 0.3620 0.3052 0.1995 0.085 Uiso 1 1 calc R U . . .
H2C H 0.2941 0.2880 0.1299 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2566(9) 0.4376(3) 0.1941(3) 0.0374(13) Uani 1 1 d . . . . .
C4 C 0.2543(9) 0.4393(4) 0.2589(3) 0.0423(14) Uani 1 1 d . . . . .
H4 H 0.2600 0.3997 0.2824 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2432(8) 0.5020(4) 0.2881(3) 0.0407(14) Uani 1 1 d . . . . .
C6 C 0.2390(11) 0.5041(4) 0.3596(3) 0.0527(17) Uani 1 1 d . . . . .
H6A H 0.2337 0.4588 0.3757 0.079 Uiso 1 1 calc R U . . .
H6B H 0.1294 0.5287 0.3714 0.079 Uiso 1 1 calc R U . . .
H6C H 0.3513 0.5260 0.3768 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2285(12) 0.6297(4) 0.2847(4) 0.0584(19) Uani 1 1 d . . . . .
H7A H 0.3414 0.6371 0.3109 0.088 Uiso 1 1 calc R U . . .
H7B H 0.1204 0.6300 0.3102 0.088 Uiso 1 1 calc R U . . .
H7C H 0.2156 0.6649 0.2537 0.088 Uiso 1 1 calc R U . . .
C8 C 0.2413(9) 0.5623(4) 0.2521(4) 0.0450(15) Uani 1 1 d . . . . .
C9 C 0.2440(9) 0.5603(3) 0.1870(3) 0.0443(15) Uani 1 1 d . . . . .
H9 H 0.2408 0.5995 0.1629 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2513(13) 0.5241(4) 0.0419(4) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.2536 0.4984 0.0036 0.089 Uiso 1 1 calc R U . . .
H10B H 0.3591 0.5536 0.0450 0.089 Uiso 1 1 calc R U . . .
H10C H 0.1371 0.5504 0.0416 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2517(9) 0.4969(3) 0.1595(3) 0.0398(13) Uani 1 1 d . . . . .
C12 C 0.2697(12) 0.3570(4) 0.6042(4) 0.0554(18) Uani 1 1 d . . . . .
H12 H 0.2703 0.3171 0.5811 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2746(14) 0.3033(4) 0.7096(5) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.2603 0.2621 0.6861 0.105 Uiso 1 1 calc R U . . .
H13B H 0.1725 0.3076 0.7374 0.105 Uiso 1 1 calc R U . . .
H13C H 0.3930 0.3026 0.7339 0.105 Uiso 1 1 calc R U . . .
C14 C 0.2665(9) 0.4288(3) 0.6836(3) 0.0402(13) Uani 1 1 d . . . . .
C15 C 0.2619(9) 0.4592(4) 0.7418(3) 0.0426(14) Uani 1 1 d . . . . .
H15 H 0.2619 0.4341 0.7787 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2575(9) 0.5292(4) 0.7425(3) 0.0461(15) Uani 1 1 d . . . . .
C17 C 0.2464(11) 0.5634(5) 0.8049(4) 0.059(2) Uani 1 1 d . . . . .
H17A H 0.2381 0.5300 0.8374 0.088 Uiso 1 1 calc R U . . .
H17B H 0.1362 0.5918 0.8043 0.088 Uiso 1 1 calc R U . . .
H17C H 0.3578 0.5904 0.8131 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2529(12) 0.6429(4) 0.6873(5) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.3728 0.6593 0.7043 0.097 Uiso 1 1 calc R U . . .
H18B H 0.1543 0.6576 0.7136 0.097 Uiso 1 1 calc R U . . .
H18C H 0.2294 0.6603 0.6455 0.097 Uiso 1 1 calc R U . . .
C19 C 0.2564(9) 0.5671(3) 0.6852(3) 0.0412(14) Uani 1 1 d . . . . .
C20 C 0.2595(9) 0.5350(3) 0.6284(3) 0.0388(13) Uani 1 1 d . . . . .
H20 H 0.2595 0.5595 0.5911 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2627(9) 0.4641(3) 0.6276(3) 0.0382(13) Uani 1 1 d . . . . .
C22 C 0.2651(13) 0.4329(5) 0.5116(4) 0.064(2) Uani 1 1 d . . . . .
H22A H 0.2539 0.3914 0.4883 0.096 Uiso 1 1 calc R U . . .
H22B H 0.3808 0.4552 0.5022 0.096 Uiso 1 1 calc R U . . .
H22C H 0.1595 0.4616 0.5001 0.096 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
Ag1 I2 2.8201(8) . ?
Ag1 I3 2.8482(8) . ?
Ag1 I4 2.8770(8) . ?
Ag1 I1 2.9175(9) . ?
Ag2 I2 2.8271(9) . ?
Ag2 I3 2.8477(8) 1_455 ?
Ag2 I4 2.8839(9) 1_455 ?
Ag2 I1 2.9176(8) . ?
I3 Ag2 2.8478(8) 1_655 ?
I4 Ag2 2.8839(9) 1_655 ?
N1 C1 1.341(9) . ?
N1 C3 1.379(8) . ?
N1 C2 1.459(8) . ?
N2 C1 1.326(9) . ?
N2 C11 1.395(9) . ?
N2 C10 1.476(9) . ?
N3 C12 1.322(10) . ?
N3 C21 1.374(8) . ?
N3 C22 1.464(10) . ?
N4 C12 1.321(10) . ?
N4 C14 1.407(9) . ?
N4 C13 1.457(10) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.378(9) . ?
C3 C11 1.384(9) . ?
C4 C5 1.392(10) . ?
C4 H4 0.9300 . ?
C5 C8 1.418(10) . ?
C5 C6 1.521(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.509(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.384(10) . ?
C9 C11 1.388(10) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.377(10) . ?
C14 C21 1.377(9) . ?
C15 C16 1.386(10) . ?
C15 H15 0.9300 . ?
C16 C19 1.430(10) . ?
C16 C17 1.494(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.503(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.364(9) . ?
C20 C21 1.405(9) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
I2 Ag1 I3 110.19(3) . . ?
I2 Ag1 I4 118.13(3) . . ?
I3 Ag1 I4 106.63(3) . . ?
I2 Ag1 I1 101.06(3) . . ?
I3 Ag1 I1 111.78(3) . . ?
I4 Ag1 I1 109.08(3) . . ?
I2 Ag2 I3 111.14(3) . 1_455 ?
I2 Ag2 I4 118.58(3) . 1_455 ?
I3 Ag2 I4 106.45(3) 1_455 1_455 ?
I2 Ag2 I1 100.89(3) . . ?
I3 Ag2 I1 111.43(3) 1_455 . ?
I4 Ag2 I1 108.28(2) 1_455 . ?
Ag1 I1 Ag2 77.40(2) . . ?
Ag1 I2 Ag2 80.49(2) . . ?
Ag2 I3 Ag1 73.78(2) 1_655 . ?
Ag1 I4 Ag2 72.81(2) . 1_655 ?
C1 N1 C3 109.1(5) . . ?
C1 N1 C2 125.1(6) . . ?
C3 N1 C2 125.7(6) . . ?
C1 N2 C11 109.1(5) . . ?
C1 N2 C10 125.2(6) . . ?
C11 N2 C10 125.7(6) . . ?
C12 N3 C21 107.9(6) . . ?
C12 N3 C22 125.0(7) . . ?
C21 N3 C22 127.1(6) . . ?
C12 N4 C14 108.0(6) . . ?
C12 N4 C13 126.3(7) . . ?
C14 N4 C13 125.7(7) . . ?
N2 C1 N1 108.9(6) . . ?
N2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 132.7(6) . . ?
C4 C3 C11 120.6(6) . . ?
N1 C3 C11 106.7(5) . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C8 120.8(6) . . ?
C4 C5 C6 118.2(6) . . ?
C8 C5 C6 121.0(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C5 120.9(6) . . ?
C9 C8 C7 119.2(7) . . ?
C5 C8 C7 119.8(7) . . ?
C8 C9 C11 116.7(6) . . ?
C8 C9 H9 121.6 . . ?
C11 C9 H9 121.6 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C9 123.0(6) . . ?
C3 C11 N2 106.2(6) . . ?
C9 C11 N2 130.8(6) . . ?
N4 C12 N3 110.7(6) . . ?
N4 C12 H12 124.6 . . ?
N3 C12 H12 124.6 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C21 123.5(6) . . ?
C15 C14 N4 131.2(6) . . ?
C21 C14 N4 105.3(6) . . ?
C14 C15 C16 116.7(6) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C15 C16 C19 121.0(6) . . ?
C15 C16 C17 117.8(7) . . ?
C19 C16 C17 121.2(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 120.5(6) . . ?
C20 C19 C18 119.6(7) . . ?
C16 C19 C18 119.9(7) . . ?
C19 C20 C21 118.5(6) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N3 C21 C14 108.0(6) . . ?
N3 C21 C20 132.2(6) . . ?
C14 C21 C20 119.8(6) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         1.164
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.424



_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_aa_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2003493'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag2 I3, C9 H11 N2'
_chemical_formula_sum            'C9 H11 Ag2 I3 N2'
_chemical_formula_weight         743.64

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.4877(15)
_cell_length_b                   6.6760(6)
_cell_length_c                   13.8701(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1619.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.050
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.117
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20906
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2169
_reflns_number_gt                1946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+6.2758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2169
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58700(4) 1.01582(11) 0.55800(5) 0.0673(2) Uani 1 1 d . . . . .
I1 I 0.54755(3) 0.7500 0.39546(4) 0.0500(2) Uani 1 2 d S T P . .
I2 I 0.70863(4) 1.2500 0.49045(9) 0.0803(3) Uani 1 2 d S T P . .
I3 I 0.62489(5) 0.7500 0.70657(5) 0.0581(2) Uani 1 2 d S T P . .
C1 C 0.5918(4) 0.2500 0.9338(6) 0.0390(16) Uani 1 2 d S T P . .
C2 C 0.5394(5) 0.2500 0.8587(7) 0.0448(18) Uani 1 2 d S T P . .
H2 H 0.5551 0.2500 0.7947 0.054 Uiso 1 2 calc R U P . .
C3 C 0.4632(6) 0.2500 0.8830(9) 0.056(2) Uani 1 2 d S T P . .
H3 H 0.4264 0.2500 0.8345 0.068 Uiso 1 2 calc R U P . .
C4 C 0.4404(6) 0.2500 0.9789(10) 0.061(3) Uani 1 2 d S T P . .
H4 H 0.3884 0.2500 0.9931 0.073 Uiso 1 2 calc R U P . .
C5 C 0.4925(7) 0.2500 1.0544(8) 0.057(3) Uani 1 2 d S T P . .
H5 H 0.4768 0.2500 1.1185 0.069 Uiso 1 2 calc R U P . .
C6 C 0.5691(6) 0.2500 1.0293(7) 0.0463(19) Uani 1 2 d S T P . .
C7 C 0.6387(12) 0.2500 1.1929(9) 0.097(5) Uani 1 2 d S T P . .
H7A H 0.6858 0.1896 1.2132 0.145 Uiso 0.5 1 calc R U P . .
H7B H 0.5965 0.1751 1.2185 0.145 Uiso 0.5 1 calc R U P . .
H7C H 0.6364 0.3853 1.2162 0.145 Uiso 0.5 1 calc R U P . .
C8 C 0.6947(7) 0.2500 1.0244(9) 0.062(3) Uani 1 2 d S T P . .
H8 H 0.7457 0.2500 1.0433 0.074 Uiso 1 2 calc R U P . .
C9 C 0.7215(6) 0.2500 0.8497(10) 0.069(3) Uani 1 2 d S T P . .
H9A H 0.7726 0.2843 0.8692 0.104 Uiso 0.5 1 calc R U P . .
H9B H 0.7035 0.3464 0.8037 0.104 Uiso 0.5 1 calc R U P . .
H9C H 0.7216 0.1193 0.8209 0.104 Uiso 0.5 1 calc R U P . .
N1 N 0.6709(4) 0.2500 0.9345(6) 0.0456(16) Uani 1 2 d S T P . .
N2 N 0.6347(6) 0.2500 1.0850(7) 0.056(2) Uani 1 2 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 I3 2.7990(9) . ?
Ag1 I2 2.8011(9) . ?
Ag1 I1 2.8979(8) 5_676 ?
Ag1 I1 2.9508(9) . ?
Ag1 Ag1 3.1267(15) 7_585 ?
I1 Ag1 2.8979(8) 3_646 ?
I1 Ag1 2.8979(8) 5_676 ?
I1 Ag1 2.9509(9) 7_575 ?
I2 Ag1 2.8010(9) 7_585 ?
I3 Ag1 2.7990(9) 7_575 ?
C1 N1 1.382(10) . ?
C1 C6 1.383(13) . ?
C1 C2 1.388(12) . ?
C2 C3 1.375(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(15) . ?
C5 H5 0.9300 . ?
C6 N2 1.384(13) . ?
C7 N2 1.498(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.313(14) . ?
C8 N2 1.344(17) . ?
C8 H8 0.9300 . ?
C9 N1 1.473(15) . ?
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
I3 Ag1 I2 114.86(3) . . ?
I3 Ag1 I1 111.73(3) . 5_676 ?
I2 Ag1 I1 112.95(3) . 5_676 ?
I3 Ag1 I1 103.68(3) . . ?
I2 Ag1 I1 104.93(3) . . ?
I1 Ag1 I1 107.75(2) 5_676 . ?
I3 Ag1 Ag1 129.347(18) . 7_585 ?
I2 Ag1 Ag1 56.072(17) . 7_585 ?
I1 Ag1 Ag1 57.352(15) 5_676 7_585 ?
I1 Ag1 Ag1 126.970(16) . 7_585 ?
Ag1 I1 Ag1 65.30(3) 3_646 5_676 ?
Ag1 I1 Ag1 110.13(2) 3_646 . ?
Ag1 I1 Ag1 72.26(2) 5_676 . ?
Ag1 I1 Ag1 72.26(2) 3_646 7_575 ?
Ag1 I1 Ag1 110.13(2) 5_676 7_575 ?
Ag1 I1 Ag1 73.94(3) . 7_575 ?
Ag1 I2 Ag1 67.85(3) 7_585 . ?
Ag1 I3 Ag1 78.69(4) . 7_575 ?
N1 C1 C6 106.3(8) . . ?
N1 C1 C2 131.9(9) . . ?
C6 C1 C2 121.9(8) . . ?
C3 C2 C1 117.2(9) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 120.8(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 122.3(9) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 116.4(10) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
C1 C6 C5 121.4(9) . . ?
C1 C6 N2 107.2(9) . . ?
C5 C6 N2 131.4(10) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 110.3(9) . . ?
N1 C8 H8 124.9 . . ?
N2 C8 H8 124.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 N1 C1 108.9(9) . . ?
C8 N1 C9 124.6(9) . . ?
C1 N1 C9 126.5(9) . . ?
C8 N2 C6 107.3(9) . . ?
C8 N2 C7 126.0(12) . . ?
C6 N2 C7 126.6(12) . . ?

_refine_diff_density_max         2.714
_refine_diff_density_min         -2.561
_refine_diff_density_rms         0.340



_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_mo_test161020a98_0m
_database_code_depnum_ccdc_archive 'CCDC 2003494'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag2 I3, C11 H15 N2'
_chemical_formula_sum            'C11 H15 Ag2 I3 N2'
_chemical_formula_weight         771.69

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.9078(7)
_cell_length_b                   24.2649(18)
_cell_length_c                   8.1079(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.485(2)
_cell_angle_gamma                90
_cell_volume                     1751.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.29

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    7.508
_shelx_estimated_absorpt_T_min   0.218
_shelx_estimated_absorpt_T_max   0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2178
_exptl_absorpt_correction_T_max  0.4636
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23273
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4289
_reflns_number_gt                3998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+5.5445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0230(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.54239(8) 0.46633(3) 0.17786(7) 0.0609(2) Uani 1 1 d . . . . .
Ag2 Ag 0.52498(9) 0.44337(3) 0.54878(7) 0.0662(2) Uani 1 1 d . . . . .
I1 I 0.77278(5) 0.51149(2) 0.38851(5) 0.05078(17) Uani 1 1 d . . . . .
I2 I 0.47082(6) 0.36138(2) 0.31642(6) 0.05072(17) Uani 1 1 d . . . . .
I3 I 0.66356(5) 0.43990(2) 0.86468(5) 0.04901(17) Uani 1 1 d . . . . .
C1 C 0.0477(10) 0.4298(3) 0.1084(14) 0.069(2) Uani 1 1 d . . . . .
H1B H 0.0576 0.4277 0.2265 0.103 Uiso 1 1 calc R U . . .
H1C H -0.0563 0.4340 0.0770 0.103 Uiso 1 1 calc R U . . .
H1A H 0.1034 0.4608 0.0696 0.103 Uiso 1 1 calc R U . . .
C2 C 0.2324(7) 0.3750(3) -0.0462(9) 0.0480(14) Uani 1 1 d . . . . .
H2 H 0.2924 0.4047 -0.0747 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3950(9) 0.3029(4) -0.1678(12) 0.067(2) Uani 1 1 d . . . . .
H3A H 0.4607 0.3333 -0.1885 0.101 Uiso 1 1 calc R U . . .
H3B H 0.3644 0.2862 -0.2706 0.101 Uiso 1 1 calc R U . . .
H3C H 0.4468 0.2762 -0.1000 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1461(6) 0.2906(2) -0.0206(7) 0.0372(11) Uani 1 1 d . . . . .
C5 C 0.0478(6) 0.3264(2) 0.0537(8) 0.0378(11) Uani 1 1 d . . . . .
C6 C 0.1237(7) 0.2340(2) -0.0195(8) 0.0404(12) Uani 1 1 d . . . . .
H6 H 0.1926 0.2101 -0.0656 0.048 Uiso 1 1 calc R U . . .
C7 C -0.0837(6) 0.3074(3) 0.1233(8) 0.0407(12) Uani 1 1 d . . . . .
H7 H -0.1521 0.3316 0.1691 0.049 Uiso 1 1 calc R U . . .
C8 C -0.1086(7) 0.2511(3) 0.1216(8) 0.0403(12) Uani 1 1 d . . . . .
C9 C -0.0047(7) 0.2146(2) 0.0526(8) 0.0411(12) Uani 1 1 d . . . . .
C10 C -0.0333(10) 0.1530(3) 0.0550(12) 0.0612(19) Uani 1 1 d . . . . .
H10A H -0.1180 0.1445 -0.0160 0.092 Uiso 1 1 calc R U . . .
H10B H -0.0537 0.1415 0.1655 0.092 Uiso 1 1 calc R U . . .
H10C H 0.0537 0.1339 0.0171 0.092 Uiso 1 1 calc R U . . .
C11 C -0.2505(8) 0.2290(3) 0.1963(11) 0.0580(18) Uani 1 1 d . . . . .
H11A H -0.3074 0.2591 0.2398 0.087 Uiso 1 1 calc R U . . .
H11B H -0.2247 0.2037 0.2835 0.087 Uiso 1 1 calc R U . . .
H11C H -0.3096 0.2103 0.1128 0.087 Uiso 1 1 calc R U . . .
N1 N 0.1064(6) 0.3791(2) 0.0355(7) 0.0449(12) Uani 1 1 d . . . . .
N2 N 0.2617(6) 0.3227(2) -0.0823(7) 0.0436(11) Uani 1 1 d . . . . .


_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 I1 2.8544(8) . ?
Ag1 I3 2.8577(8) 1_554 ?
Ag1 I2 2.8620(8) . ?
Ag1 I3 2.9376(8) 3_666 ?
Ag1 Ag2 3.0664(9) . ?
Ag1 Ag2 3.1846(8) 3_666 ?
Ag2 I2 2.7737(7) . ?
Ag2 I3 2.8155(8) . ?
Ag2 Ag2 2.8909(13) 3_666 ?
Ag2 I1 2.9262(9) 3_666 ?
Ag2 I1 3.0727(9) . ?
Ag2 Ag1 3.1846(8) 3_666 ?
I1 Ag2 2.9263(9) 3_666 ?
I3 Ag1 2.8577(8) 1_556 ?
I3 Ag1 2.9375(8) 3_666 ?
C1 N1 1.468(9) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C2 N1 1.322(9) . ?
C2 N2 1.329(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.471(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.383(8) . ?
C4 C6 1.388(8) . ?
C4 N2 1.395(7) . ?
C5 N1 1.390(8) . ?
C5 C7 1.392(8) . ?
C6 C9 1.381(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(9) . ?
C8 C11 1.513(9) . ?
C9 C10 1.517(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
I1 Ag1 I3 109.61(3) . 1_554 ?
I1 Ag1 I2 105.71(3) . . ?
I3 Ag1 I2 104.01(2) 1_554 . ?
I1 Ag1 I3 102.13(2) . 3_666 ?
I3 Ag1 I3 108.58(2) 1_554 3_666 ?
I2 Ag1 I3 126.19(3) . 3_666 ?
I1 Ag1 Ag2 62.40(2) . . ?
I3 Ag1 Ag2 149.38(3) 1_554 . ?
I2 Ag1 Ag2 55.663(19) . . ?
I3 Ag1 Ag2 102.04(2) 3_666 . ?
I1 Ag1 Ag2 57.66(2) . 3_666 ?
I3 Ag1 Ag2 148.78(3) 1_554 3_666 ?
I2 Ag1 Ag2 106.92(2) . 3_666 ?
I3 Ag1 Ag2 54.579(19) 3_666 3_666 ?
Ag2 Ag1 Ag2 55.05(2) . 3_666 ?
I2 Ag2 I3 131.36(3) . . ?
I2 Ag2 Ag2 118.24(3) . 3_666 ?
I3 Ag2 Ag2 109.76(3) . 3_666 ?
I2 Ag2 I1 104.12(3) . 3_666 ?
I3 Ag2 I1 103.37(2) . 3_666 ?
Ag2 Ag2 I1 63.77(3) 3_666 3_666 ?
I2 Ag2 Ag1 58.431(19) . . ?
I3 Ag2 Ag1 149.94(3) . . ?
Ag2 Ag2 Ag1 64.55(2) 3_666 . ?
I1 Ag2 Ag1 99.88(3) 3_666 . ?
I2 Ag2 I1 102.28(2) . . ?
I3 Ag2 I1 95.62(3) . . ?
Ag2 Ag2 I1 58.68(3) 3_666 . ?
I1 Ag2 I1 122.44(2) 3_666 . ?
Ag1 Ag2 I1 55.414(19) . . ?
I2 Ag2 Ag1 159.01(3) . 3_666 ?
I3 Ag2 Ag1 58.237(19) . 3_666 ?
Ag2 Ag2 Ag1 60.40(2) 3_666 3_666 ?
I1 Ag2 Ag1 55.500(19) 3_666 3_666 ?
Ag1 Ag2 Ag1 124.95(2) . 3_666 ?
I1 Ag2 Ag1 94.28(2) . 3_666 ?
Ag1 I1 Ag2 66.84(2) . 3_666 ?
Ag1 I1 Ag2 62.181(19) . . ?
Ag2 I1 Ag2 57.56(2) 3_666 . ?
Ag2 I2 Ag1 65.91(2) . . ?
Ag2 I3 Ag1 129.41(3) . 1_556 ?
Ag2 I3 Ag1 67.18(2) . 3_666 ?
Ag1 I3 Ag1 71.42(2) 1_556 3_666 ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
N1 C2 N2 110.8(5) . . ?
N1 C2 H2 124.6 . . ?
N2 C2 H2 124.6 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 121.7(5) . . ?
C5 C4 N2 106.7(5) . . ?
C6 C4 N2 131.5(6) . . ?
C4 C5 N1 106.7(5) . . ?
C4 C5 C7 121.2(5) . . ?
N1 C5 C7 132.1(6) . . ?
C9 C6 C4 117.4(5) . . ?
C9 C6 H6 121.3 . . ?
C4 C6 H6 121.3 . . ?
C8 C7 C5 117.4(5) . . ?
C8 C7 H7 121.3 . . ?
C5 C7 H7 121.3 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 C11 118.7(6) . . ?
C9 C8 C11 120.1(6) . . ?
C6 C9 C8 121.0(5) . . ?
C6 C9 C10 118.9(6) . . ?
C8 C9 C10 120.2(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 N1 C5 108.1(5) . . ?
C2 N1 C1 125.5(6) . . ?
C5 N1 C1 126.1(6) . . ?
C2 N2 C4 107.7(5) . . ?
C2 N2 C3 125.6(6) . . ?
C4 N2 C3 126.7(6) . . ?

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
C6 C4 C5 N1 177.7(6) . . . . ?
N2 C4 C5 N1 -0.1(7) . . . . ?
C6 C4 C5 C7 -4.4(9) . . . . ?
N2 C4 C5 C7 177.8(5) . . . . ?
C5 C4 C6 C9 2.8(9) . . . . ?
N2 C4 C6 C9 180.0(6) . . . . ?
C4 C5 C7 C8 2.8(9) . . . . ?
N1 C5 C7 C8 -179.9(6) . . . . ?
C5 C7 C8 C9 0.2(9) . . . . ?
C5 C7 C8 C11 -180.0(6) . . . . ?
C4 C6 C9 C8 0.2(9) . . . . ?
C4 C6 C9 C10 179.6(6) . . . . ?
C7 C8 C9 C6 -1.7(10) . . . . ?
C11 C8 C9 C6 178.5(6) . . . . ?
C7 C8 C9 C10 178.9(7) . . . . ?
C11 C8 C9 C10 -0.9(10) . . . . ?
N2 C2 N1 C5 -0.5(8) . . . . ?
N2 C2 N1 C1 173.8(7) . . . . ?
C4 C5 N1 C2 0.4(7) . . . . ?
C7 C5 N1 C2 -177.2(7) . . . . ?
C4 C5 N1 C1 -173.9(7) . . . . ?
C7 C5 N1 C1 8.5(11) . . . . ?
N1 C2 N2 C4 0.4(8) . . . . ?
N1 C2 N2 C3 -178.0(7) . . . . ?
C5 C4 N2 C2 -0.2(7) . . . . ?
C6 C4 N2 C2 -177.7(7) . . . . ?
C5 C4 N2 C3 178.2(7) . . . . ?
C6 C4 N2 C3 0.7(11) . . . . ?

_refine_diff_density_max         2.820
_refine_diff_density_min         -2.595
_refine_diff_density_rms         0.794



_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_aa_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2003492'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag4 I8, 4(C9 H9 N2)'
_chemical_formula_sum            'C36 H44 Ag4 I8 N8'
_chemical_formula_weight         2035.47

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4556(14)
_cell_length_b                   9.4596(14)
_cell_length_c                   29.009(4)
_cell_angle_alpha                87.486(3)
_cell_angle_beta                 82.279(3)
_cell_angle_gamma                84.662(3)
_cell_volume                     2558.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.23

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.678
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    6.369
_shelx_estimated_absorpt_T_min   0.099
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0986
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37987
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             12463
_reflns_number_gt                10189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+11.2126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12463
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.65582(8) 0.78567(7) 0.19419(2) 0.05649(17) Uani 1 1 d . . . . .
Ag2 Ag 0.38801(7) 0.51769(7) 0.30859(2) 0.05556(17) Uani 1 1 d . . . . .
Ag3 Ag 0.17145(7) 0.79174(7) 0.19108(2) 0.05463(16) Uani 1 1 d . . . . .
Ag4 Ag 0.38329(7) 1.00254(8) 0.30546(3) 0.05710(17) Uani 1 1 d . . . . .
I1 I 0.65046(5) 1.02500(5) 0.24980(2) 0.03676(11) Uani 1 1 d . . . . .
I2 I 0.65805(5) 0.53486(5) 0.25225(2) 0.03543(11) Uani 1 1 d . . . . .
I3 I 0.16729(5) 0.54304(5) 0.25009(2) 0.03595(11) Uani 1 1 d . . . . .
I4 I 0.16076(5) 1.03303(5) 0.24759(2) 0.03545(11) Uani 1 1 d . . . . .
I5 I 0.35325(5) 0.75872(5) 0.36657(2) 0.03921(12) Uani 1 1 d . . . . .
I6 I 0.44186(5) 0.78623(5) 0.13334(2) 0.03852(12) Uani 1 1 d . . . . .
I7 I -0.06313(5) 0.78346(5) 0.13791(2) 0.04109(12) Uani 1 1 d . . . . .
I8 I 0.35248(5) 1.25582(5) 0.36154(2) 0.04204(12) Uani 1 1 d . . . . .
C1 C -0.1022(7) 0.2702(7) 0.1806(2) 0.0358(13) Uani 1 1 d . . . . .
H1 H -0.1796 0.2686 0.2040 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1800(7) 0.4214(7) 0.1060(2) 0.0377(14) Uani 1 1 d . . . . .
H2 H 0.1869 0.5162 0.1118 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2708(7) 0.3522(9) 0.0708(2) 0.0413(16) Uani 1 1 d . . . . .
C4 C 0.2604(7) 0.2089(10) 0.0627(2) 0.0455(17) Uani 1 1 d . . . . .
C5 C 0.1609(7) 0.1308(8) 0.0895(3) 0.0406(15) Uani 1 1 d . . . . .
H5 H 0.1565 0.0348 0.0849 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0680(6) 0.2026(7) 0.1236(2) 0.0307(12) Uani 1 1 d . . . . .
C7 C 0.0787(6) 0.3439(6) 0.1320(2) 0.0282(11) Uani 1 1 d . . . . .
C8 C 0.3799(9) 0.4356(11) 0.0405(3) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.3767 0.5295 0.0520 0.091 Uiso 1 1 calc R U . . .
H8B H 0.3579 0.4415 0.0090 0.091 Uiso 1 1 calc R U . . .
H8C H 0.4740 0.3884 0.0412 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3596(10) 0.1351(13) 0.0238(3) 0.074(3) Uani 1 1 d . . . . .
H9A H 0.4574 0.1425 0.0282 0.110 Uiso 1 1 calc R U . . .
H9B H 0.3422 0.1794 -0.0056 0.110 Uiso 1 1 calc R U . . .
H9C H 0.3419 0.0368 0.0240 0.110 Uiso 1 1 calc R U . . .
C10 C 0.4046(7) 0.2731(7) 0.1813(2) 0.0370(14) Uani 1 1 d . . . . .
H10 H 0.3294 0.2715 0.2055 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6828(7) 0.4219(7) 0.1051(3) 0.0386(14) Uani 1 1 d . . . . .
H11 H 0.6911 0.5166 0.1107 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7711(7) 0.3521(9) 0.0700(2) 0.0416(16) Uani 1 1 d . . . . .
C13 C 0.7615(7) 0.2080(9) 0.0621(2) 0.0447(17) Uani 1 1 d . . . . .
C14 C 0.6620(7) 0.1323(8) 0.0894(2) 0.0400(15) Uani 1 1 d . . . . .
H14 H 0.6567 0.0362 0.0850 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5701(6) 0.2046(7) 0.1237(2) 0.0309(12) Uani 1 1 d . . . . .
C16 C 0.5822(6) 0.3466(6) 0.1313(2) 0.0291(12) Uani 1 1 d . . . . .
C17 C 0.8818(8) 0.4342(12) 0.0393(3) 0.062(2) Uani 1 1 d . . . . .
H17A H 0.8559 0.4458 0.0084 0.093 Uiso 1 1 calc R U . . .
H17B H 0.9745 0.3825 0.0382 0.093 Uiso 1 1 calc R U . . .
H17C H 0.8847 0.5258 0.0519 0.093 Uiso 1 1 calc R U . . .
C18 C 0.8607(10) 0.1330(14) 0.0232(3) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.9585 0.1414 0.0274 0.116 Uiso 1 1 calc R U . . .
H18B H 0.8424 0.1759 -0.0063 0.116 Uiso 1 1 calc R U . . .
H18C H 0.8436 0.0344 0.0239 0.116 Uiso 1 1 calc R U . . .
C19 C 0.8585(7) 0.2372(7) 0.3193(2) 0.0373(14) Uani 1 1 d . . . . .
H19 H 0.8683 0.1711 0.2960 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6753(8) 0.4548(8) 0.4099(3) 0.0433(16) Uani 1 1 d . . . . .
H20 H 0.5771 0.4470 0.4147 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7379(9) 0.5416(7) 0.4366(2) 0.0434(16) Uani 1 1 d . . . . .
C22 C 0.8867(9) 0.5547(7) 0.4288(2) 0.0401(15) Uani 1 1 d . . . . .
C23 C 0.9735(8) 0.4824(7) 0.3934(3) 0.0394(15) Uani 1 1 d . . . . .
H23 H 1.0711 0.4932 0.3874 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9091(7) 0.3936(6) 0.3675(2) 0.0304(12) Uani 1 1 d . . . . .
C25 C 0.7640(7) 0.3792(6) 0.3756(2) 0.0324(12) Uani 1 1 d . . . . .
C26 C 0.6443(13) 0.6205(10) 0.4757(4) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.6432 0.7209 0.4693 0.117 Uiso 1 1 calc R U . . .
H26B H 0.6821 0.5977 0.5045 0.117 Uiso 1 1 calc R U . . .
H26C H 0.5485 0.5925 0.4782 0.117 Uiso 1 1 calc R U . . .
C27 C 0.9543(12) 0.6484(9) 0.4591(3) 0.064(3) Uani 1 1 d . . . . .
H27A H 0.9407 0.6131 0.4908 0.097 Uiso 1 1 calc R U . . .
H27B H 0.9103 0.7438 0.4573 0.097 Uiso 1 1 calc R U . . .
H27C H 1.0550 0.6478 0.4485 0.097 Uiso 1 1 calc R U . . .
C28 C 0.8615(7) 0.7466(7) 0.3193(2) 0.0373(14) Uani 1 1 d . . . . .
H28 H 0.8714 0.6829 0.2953 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6765(8) 0.9579(7) 0.4110(3) 0.0412(15) Uani 1 1 d . . . . .
H29 H 0.5783 0.9497 0.4156 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7386(9) 1.0445(7) 0.4384(2) 0.0442(17) Uani 1 1 d . . . . .
C31 C 0.8865(9) 1.0578(7) 0.4308(2) 0.0415(16) Uani 1 1 d . . . . .
C32 C 0.9750(8) 0.9870(7) 0.3953(3) 0.0397(15) Uani 1 1 d . . . . .
H32 H 1.0724 0.9985 0.3895 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9114(7) 0.8984(6) 0.3691(2) 0.0298(12) Uani 1 1 d . . . . .
C34 C 0.7655(7) 0.8840(6) 0.3768(2) 0.0334(13) Uani 1 1 d . . . . .
C35 C 0.6453(14) 1.1239(10) 0.4768(3) 0.079(3) Uani 1 1 d . . . . .
H35A H 0.6467 1.2243 0.4704 0.119 Uiso 1 1 calc R U . . .
H35B H 0.6809 1.0999 0.5059 0.119 Uiso 1 1 calc R U . . .
H35C H 0.5488 1.0982 0.4786 0.119 Uiso 1 1 calc R U . . .
C36 C 0.9510(13) 1.1534(9) 0.4615(3) 0.067(3) Uani 1 1 d . . . . .
H36A H 0.9367 1.1182 0.4931 0.100 Uiso 1 1 calc R U . . .
H36B H 0.9054 1.2480 0.4594 0.100 Uiso 1 1 calc R U . . .
H36C H 1.0517 1.1545 0.4512 0.100 Uiso 1 1 calc R U . . .
N1 N -0.0464(6) 0.1606(6) 0.15466(19) 0.0348(11) Uani 1 1 d . . . . .
H1A H -0.0764 0.0773 0.1569 0.042 Uiso 1 1 calc R U . . .
N2 N -0.0303(6) 0.3804(6) 0.16771(19) 0.0361(12) Uani 1 1 d . . . . .
H2A H -0.0479 0.4630 0.1796 0.043 Uiso 1 1 calc R U . . .
N3 N 0.4573(6) 0.1641(6) 0.15530(19) 0.0343(11) Uani 1 1 d . . . . .
H3 H 0.4262 0.0812 0.1577 0.041 Uiso 1 1 calc R U . . .
N4 N 0.4752(6) 0.3837(6) 0.16774(19) 0.0373(12) Uani 1 1 d . . . . .
H4 H 0.4581 0.4664 0.1795 0.045 Uiso 1 1 calc R U . . .
N5 N 0.7384(6) 0.2793(6) 0.34463(19) 0.0349(11) Uani 1 1 d . . . . .
H5A H 0.6563 0.2499 0.3425 0.042 Uiso 1 1 calc R U . . .
N6 N 0.9640(6) 0.3029(6) 0.3318(2) 0.0390(12) Uani 1 1 d . . . . .
H6 H 1.0524 0.2914 0.3198 0.047 Uiso 1 1 calc R U . . .
N7 N 0.7421(6) 0.7858(6) 0.34481(19) 0.0347(11) Uani 1 1 d . . . . .
H7 H 0.6604 0.7557 0.3423 0.042 Uiso 1 1 calc R U . . .
N8 N 0.9670(6) 0.8104(6) 0.33248(19) 0.0368(12) Uani 1 1 d . . . . .
H8 H 1.0554 0.7995 0.3205 0.044 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
Ag1 I1 2.8297(8) . ?
Ag1 I2 2.8487(9) . ?
Ag1 I6 2.8577(9) . ?
Ag1 I7 2.9250(9) 1_655 ?
Ag2 I3 2.8488(9) . ?
Ag2 I2 2.8548(9) . ?
Ag2 I5 2.8608(9) . ?
Ag2 I8 2.8794(9) 1_545 ?
Ag3 I3 2.8483(9) . ?
Ag3 I4 2.8545(8) . ?
Ag3 I6 2.8597(9) . ?
Ag3 I7 2.8753(9) . ?
Ag4 I1 2.8298(9) . ?
Ag4 I4 2.8500(9) . ?
Ag4 I5 2.8586(9) . ?
Ag4 I8 2.9251(9) . ?
I7 Ag1 2.9249(9) 1_455 ?
I8 Ag2 2.8794(9) 1_565 ?
C1 N2 1.311(8) . ?
C1 N1 1.333(9) . ?
C1 H1 0.9300 . ?
C2 C7 1.383(9) . ?
C2 C3 1.389(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(12) . ?
C3 C8 1.518(10) . ?
C4 C5 1.384(11) . ?
C4 C9 1.519(10) . ?
C5 C6 1.387(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(8) . ?
C6 N1 1.388(8) . ?
C7 N2 1.390(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N4 1.311(9) . ?
C10 N3 1.324(9) . ?
C10 H10 0.9300 . ?
C11 C16 1.370(9) . ?
C11 C12 1.378(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(11) . ?
C12 C17 1.527(10) . ?
C13 C14 1.377(11) . ?
C13 C18 1.524(10) . ?
C14 C15 1.389(9) . ?
C14 H14 0.9300 . ?
C15 N3 1.381(8) . ?
C15 C16 1.388(8) . ?
C16 N4 1.393(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N5 1.306(9) . ?
C19 N6 1.321(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(11) . ?
C20 C25 1.390(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.410(11) . ?
C21 C26 1.521(10) . ?
C22 C23 1.388(10) . ?
C22 C27 1.514(10) . ?
C23 C24 1.385(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(9) . ?
C24 N6 1.388(8) . ?
C25 N5 1.390(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N7 1.298(9) . ?
C28 N8 1.319(9) . ?
C28 H28 0.9300 . ?
C29 C34 1.382(9) . ?
C29 C30 1.383(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(12) . ?
C30 C35 1.508(10) . ?
C31 C32 1.390(10) . ?
C31 C36 1.516(10) . ?
C32 C33 1.385(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(9) . ?
C33 N8 1.393(8) . ?
C34 N7 1.394(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6 0.8600 . ?
N7 H7 0.8600 . ?
N8 H8 0.8600 . ?

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
I1 Ag1 I2 109.18(3) . . ?
I1 Ag1 I6 117.71(3) . . ?
I2 Ag1 I6 110.57(3) . . ?
I1 Ag1 I7 102.79(2) . 1_655 ?
I2 Ag1 I7 107.21(3) . 1_655 ?
I6 Ag1 I7 108.66(3) . 1_655 ?
I3 Ag2 I2 108.97(3) . . ?
I3 Ag2 I5 108.75(3) . . ?
I2 Ag2 I5 105.51(2) . . ?
I3 Ag2 I8 105.41(2) . 1_545 ?
I2 Ag2 I8 115.78(3) . 1_545 ?
I5 Ag2 I8 112.28(3) . 1_545 ?
I3 Ag3 I4 108.47(3) . . ?
I3 Ag3 I6 108.90(3) . . ?
I4 Ag3 I6 105.39(2) . . ?
I3 Ag3 I7 105.81(2) . . ?
I4 Ag3 I7 115.87(3) . . ?
I6 Ag3 I7 112.25(3) . . ?
I1 Ag4 I4 109.31(3) . . ?
I1 Ag4 I5 117.82(3) . . ?
I4 Ag4 I5 110.44(3) . . ?
I1 Ag4 I8 102.81(2) . . ?
I4 Ag4 I8 107.12(3) . . ?
I5 Ag4 I8 108.62(3) . . ?
Ag1 I1 Ag4 99.40(3) . . ?
Ag1 I2 Ag2 110.83(3) . . ?
Ag3 I3 Ag2 113.30(2) . . ?
Ag4 I4 Ag3 111.02(3) . . ?
Ag4 I5 Ag2 106.40(3) . . ?
Ag1 I6 Ag3 106.73(3) . . ?
Ag3 I7 Ag1 114.20(3) . 1_455 ?
Ag2 I8 Ag4 114.52(3) 1_565 . ?
N2 C1 N1 109.0(5) . . ?
N2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
C7 C2 C3 117.5(6) . . ?
C7 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 C8 118.8(8) . . ?
C4 C3 C8 120.6(7) . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 C9 118.2(8) . . ?
C3 C4 C9 120.0(8) . . ?
C4 C5 C6 116.9(6) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 N1 106.1(5) . . ?
C5 C6 N1 132.3(6) . . ?
C2 C7 C6 121.5(6) . . ?
C2 C7 N2 132.4(6) . . ?
C6 C7 N2 106.0(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 N3 109.3(6) . . ?
N4 C10 H10 125.3 . . ?
N3 C10 H10 125.3 . . ?
C16 C11 C12 117.4(6) . . ?
C16 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 C17 118.7(8) . . ?
C13 C12 C17 119.8(7) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 C18 118.9(8) . . ?
C12 C13 C18 120.4(8) . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 C16 106.3(5) . . ?
N3 C15 C14 132.7(6) . . ?
C16 C15 C14 121.0(6) . . ?
C11 C16 C15 121.8(6) . . ?
C11 C16 N4 132.6(6) . . ?
C15 C16 N4 105.6(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N6 109.6(6) . . ?
N5 C19 H19 125.2 . . ?
N6 C19 H19 125.2 . . ?
C21 C20 C25 117.7(7) . . ?
C21 C20 H20 121.2 . . ?
C25 C20 H20 121.2 . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 C26 118.7(8) . . ?
C22 C21 C26 120.2(8) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 C27 118.8(8) . . ?
C21 C22 C27 120.3(7) . . ?
C24 C23 C22 117.3(6) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 121.7(6) . . ?
C25 C24 N6 106.1(5) . . ?
C23 C24 N6 132.1(6) . . ?
C24 C25 C20 121.4(6) . . ?
C24 C25 N5 105.9(5) . . ?
C20 C25 N5 132.7(6) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 N8 109.8(6) . . ?
N7 C28 H28 125.1 . . ?
N8 C28 H28 125.1 . . ?
C34 C29 C30 117.7(7) . . ?
C34 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 C35 119.2(8) . . ?
C31 C30 C35 120.1(8) . . ?
C32 C31 C30 121.4(6) . . ?
C32 C31 C36 119.2(8) . . ?
C30 C31 C36 119.4(7) . . ?
C33 C32 C31 117.0(6) . . ?
C33 C32 H32 121.5 . . ?
C31 C32 H32 121.5 . . ?
C32 C33 C34 121.7(6) . . ?
C32 C33 N8 132.1(6) . . ?
C34 C33 N8 106.2(5) . . ?
C29 C34 C33 121.5(6) . . ?
C29 C34 N7 133.3(6) . . ?
C33 C34 N7 105.2(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C6 109.2(5) . . ?
C1 N1 H1A 125.4 . . ?
C6 N1 H1A 125.4 . . ?
C1 N2 C7 109.8(5) . . ?
C1 N2 H2A 125.1 . . ?
C7 N2 H2A 125.1 . . ?
C10 N3 C15 109.3(5) . . ?
C10 N3 H3 125.4 . . ?
C15 N3 H3 125.4 . . ?
C10 N4 C16 109.5(5) . . ?
C10 N4 H4 125.2 . . ?
C16 N4 H4 125.2 . . ?
C19 N5 C25 109.4(5) . . ?
C19 N5 H5A 125.3 . . ?
C25 N5 H5A 125.3 . . ?
C19 N6 C24 108.9(6) . . ?
C19 N6 H6 125.5 . . ?
C24 N6 H6 125.5 . . ?
C28 N7 C34 110.0(5) . . ?
C28 N7 H7 125.0 . . ?
C34 N7 H7 125.0 . . ?
C28 N8 C33 108.7(5) . . ?
C28 N8 H8 125.7 . . ?
C33 N8 H8 125.7 . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.298



_chemical_properties_physical    Light-sensitive,Photo-sensitive
