# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1487190'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag3 I4, C8 H10 N3'
_chemical_formula_sum            'C8 H10 Ag3 I4 N3'
_chemical_formula_weight         979.40

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.8379(6)
_cell_length_b                   24.3939(9)
_cell_length_c                   8.2626(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.851(6)
_cell_angle_gamma                90.00
_cell_volume                     1853.05(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      3.3460
_cell_measurement_theta_max      28.3580

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    9.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_T_max  0.8283
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        4762
_diffrn_reflns_number            8307
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3642
_reflns_number_gt                3009
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0444P)²+2.6566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3642
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.11119(10) 0.22787(3) 1.15756(10) 0.0582(2) Uani 1 1 d . . .
Ag2 Ag 0.10325(10) 0.15724(3) 0.84427(9) 0.0590(2) Uani 1 1 d . . .
Ag3 Ag 0.07392(12) 0.15947(3) 0.44818(11) 0.0681(3) Uani 1 1 d . . .
I1 I 0.17149(8) 0.11407(2) 1.18679(7) 0.04783(19) Uani 1 1 d . . .
I2 I -0.11037(7) 0.24585(2) 0.81160(7) 0.04122(17) Uani 1 1 d . . .
I3 I -0.03605(7) 0.07722(2) 0.59931(7) 0.04555(17) Uani 1 1 d . . .
I4 I 0.34139(7) 0.19754(3) 0.74742(8) 0.05237(19) Uani 1 1 d . . .
C1 C 0.6509(9) 0.0938(4) 0.1586(12) 0.042(2) Uani 1 1 d . . .
C2 C 0.6888(10) 0.1269(4) 0.0395(12) 0.052(2) Uani 1 1 d . . .
H2 H 0.6772 0.1648 0.0351 0.062 Uiso 1 1 calc R . .
C3 C 0.7432(11) 0.0995(4) -0.0677(13) 0.056(3) Uani 1 1 d . . .
H3 H 0.7710 0.1195 -0.1467 0.068 Uiso 1 1 calc R . .
C4 C 0.7589(12) 0.0423(4) -0.0638(13) 0.055(3) Uani 1 1 d . . .
H4 H 0.7963 0.0257 -0.1403 0.066 Uiso 1 1 calc R . .
C5 C 0.7198(11) 0.0092(4) 0.0521(13) 0.053(2) Uani 1 1 d . . .
H5 H 0.7285 -0.0288 0.0543 0.063 Uiso 1 1 calc R . .
C6 C 0.6678(9) 0.0374(3) 0.1618(11) 0.040(2) Uani 1 1 d . . .
C8 C 0.5692(13) 0.1595(4) 0.3431(18) 0.074(3) Uani 1 1 d . . .
H8A H 0.5253 0.1556 0.4293 0.111 Uiso 1 1 calc R . .
H8B H 0.5052 0.1797 0.2463 0.111 Uiso 1 1 calc R . .
H8C H 0.6598 0.1787 0.3918 0.111 Uiso 1 1 calc R . .
C7 C 0.6268(13) -0.0359(4) 0.3609(15) 0.063(3) Uani 1 1 d . . .
H7A H 0.5815 -0.0365 0.4464 0.094 Uiso 1 1 calc R . .
H7B H 0.7262 -0.0475 0.4127 0.094 Uiso 1 1 calc R . .
H7C H 0.5759 -0.0602 0.2678 0.094 Uiso 1 1 calc R . .
N1 N 0.5955(8) 0.1054(3) 0.2854(10) 0.0471(19) Uani 1 1 d . . .
N2 N 0.5780(8) 0.0623(3) 0.3653(10) 0.0479(19) Uani 1 1 d . . .
N3 N 0.6219(8) 0.0205(3) 0.2927(10) 0.0447(18) 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 I4 2.7918(11) 4_566 ?
Ag1 I1 2.8310(10) . ?
Ag1 I2 2.9461(10) . ?
Ag1 I2 2.9592(10) 4_566 ?
Ag1 Ag3 3.0514(11) 1_556 ?
Ag1 Ag3 3.1982(12) 4_566 ?
Ag1 Ag2 3.2136(11) 4_566 ?
Ag2 I3 2.7946(9) . ?
Ag2 I1 2.8664(9) . ?
Ag2 I4 2.9035(11) . ?
Ag2 I2 2.9594(11) . ?
Ag2 Ag1 3.2136(11) 4_565 ?
Ag3 I3 2.7780(10) . ?
Ag3 I1 2.8790(10) 1_554 ?
Ag3 I2 2.9050(11) 4_565 ?
Ag3 I4 3.0444(12) . ?
Ag3 Ag1 3.0514(11) 1_554 ?
Ag3 Ag1 3.1982(12) 4_565 ?
I1 Ag3 2.8790(10) 1_556 ?
I2 Ag3 2.9050(11) 4_566 ?
I2 Ag1 2.9592(10) 4_565 ?
I4 Ag1 2.7918(11) 4_565 ?
C1 N1 1.371(12) . ?
C1 C6 1.385(12) . ?
C1 C2 1.422(13) . ?
C2 C3 1.363(15) . ?
C3 C4 1.403(13) . ?
C4 C5 1.407(14) . ?
C5 C6 1.373(13) . ?
C6 N3 1.375(11) . ?
C8 N1 1.457(12) . ?
C7 N3 1.481(11) . ?
N1 N2 1.285(10) . ?
N2 N3 1.330(10) . ?

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
I4 Ag1 I1 119.40(4) 4_566 . ?
I4 Ag1 I2 114.27(3) 4_566 . ?
I1 Ag1 I2 106.79(3) . . ?
I4 Ag1 I2 113.35(3) 4_566 4_566 ?
I1 Ag1 I2 109.87(3) . 4_566 ?
I2 Ag1 I2 88.92(3) . 4_566 ?
I4 Ag1 Ag3 117.41(3) 4_566 1_556 ?
I1 Ag1 Ag3 58.46(2) . 1_556 ?
I2 Ag1 Ag3 126.18(4) . 1_556 ?
I2 Ag1 Ag3 57.78(3) 4_566 1_556 ?
I4 Ag1 Ag3 60.64(3) 4_566 4_566 ?
I1 Ag1 Ag3 150.34(3) . 4_566 ?
I2 Ag1 Ag3 56.25(2) . 4_566 ?
I2 Ag1 Ag3 94.95(3) 4_566 4_566 ?
Ag3 Ag1 Ag3 150.79(4) 1_556 4_566 ?
I4 Ag1 Ag2 57.31(3) 4_566 4_566 ?
I1 Ag1 Ag2 148.70(3) . 4_566 ?
I2 Ag1 Ag2 101.54(3) . 4_566 ?
I2 Ag1 Ag2 57.12(2) 4_566 4_566 ?
Ag3 Ag1 Ag2 93.95(3) 1_556 4_566 ?
Ag3 Ag1 Ag2 59.51(2) 4_566 4_566 ?
I3 Ag2 I1 109.92(3) . . ?
I3 Ag2 I4 105.82(3) . . ?
I1 Ag2 I4 117.91(4) . . ?
I3 Ag2 I2 107.15(3) . . ?
I1 Ag2 I2 105.52(3) . . ?
I4 Ag2 I2 110.12(3) . . ?
I3 Ag2 Ag1 110.54(3) . 4_565 ?
I1 Ag2 Ag1 139.22(3) . 4_565 ?
I4 Ag2 Ag1 54.02(2) . 4_565 ?
I2 Ag2 Ag1 57.11(2) . 4_565 ?
I3 Ag3 I1 110.28(3) . 1_554 ?
I3 Ag3 I2 117.37(4) . 4_565 ?
I1 Ag3 I2 110.06(3) 1_554 4_565 ?
I3 Ag3 I4 102.56(3) . . ?
I1 Ag3 I4 107.70(4) 1_554 . ?
I2 Ag3 I4 108.21(3) 4_565 . ?
I3 Ag3 Ag1 157.48(4) . 1_554 ?
I1 Ag3 Ag1 56.94(2) 1_554 1_554 ?
I2 Ag3 Ag1 59.52(3) 4_565 1_554 ?
I4 Ag3 Ag1 99.27(3) . 1_554 ?
I3 Ag3 Ag1 111.43(3) . 4_565 ?
I1 Ag3 Ag1 137.03(4) 1_554 4_565 ?
I2 Ag3 Ag1 57.48(2) 4_565 4_565 ?
I4 Ag3 Ag1 53.06(2) . 4_565 ?
Ag1 Ag3 Ag1 86.16(2) 1_554 4_565 ?
Ag1 I1 Ag2 65.62(2) . . ?
Ag1 I1 Ag3 64.60(3) . 1_556 ?
Ag2 I1 Ag3 125.16(3) . 1_556 ?
Ag3 I2 Ag1 66.26(3) 4_566 . ?
Ag3 I2 Ag1 62.70(3) 4_566 4_565 ?
Ag1 I2 Ag1 92.62(3) . 4_565 ?
Ag3 I2 Ag2 102.74(3) 4_566 . ?
Ag1 I2 Ag2 63.04(2) . . ?
Ag1 I2 Ag2 65.77(3) 4_565 . ?
Ag3 I3 Ag2 69.64(3) . . ?
Ag1 I4 Ag2 68.67(3) 4_565 . ?
Ag1 I4 Ag3 66.29(3) 4_565 . ?
Ag2 I4 Ag3 64.63(3) . . ?
N1 C1 C6 105.6(8) . . ?
N1 C1 C2 133.2(9) . . ?
C6 C1 C2 121.2(9) . . ?
C3 C2 C1 115.5(9) . . ?
C2 C3 C4 122.6(10) . . ?
C3 C4 C5 122.1(10) . . ?
C6 C5 C4 114.7(8) . . ?
C5 C6 N3 132.3(8) . . ?
C5 C6 C1 123.8(8) . . ?
N3 C6 C1 103.9(8) . . ?
N2 N1 C1 112.7(7) . . ?
N2 N1 C8 120.0(9) . . ?
C1 N1 C8 127.0(9) . . ?
N1 N2 N3 105.7(7) . . ?
N2 N3 C6 112.1(7) . . ?
N2 N3 C7 120.8(8) . . ?
C6 N3 C7 127.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.266
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1487191'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag3 I4, C8 H10 N3'
_chemical_formula_sum            'C8 H10 Ag3 I4 N3'
_chemical_formula_weight         979.40

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.8549(8)
_cell_length_b                   24.3664(14)
_cell_length_c                   8.2594(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.903(9)
_cell_angle_gamma                90.00
_cell_volume                     1852.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1860
_cell_measurement_theta_min      3.2310
_cell_measurement_theta_max      28.0230

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    9.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5911
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7952
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3639
_reflns_number_gt                2553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3639
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61064(15) 0.22793(5) 0.65871(17) 0.0618(4) Uani 1 1 d . . .
Ag2 Ag 0.60184(15) 0.15719(6) 0.34484(17) 0.0626(4) Uani 1 1 d . . .
Ag3 Ag 0.57331(18) 0.15934(6) -0.0515(2) 0.0716(4) Uani 1 1 d . . .
I1 I 0.67070(11) 0.11400(4) 0.68728(13) 0.0506(3) Uani 1 1 d . . .
I2 I 0.38929(10) 0.24592(4) 0.31206(12) 0.0445(3) Uani 1 1 d . . .
I3 I 0.46323(10) 0.07716(4) 0.09936(12) 0.0485(3) Uani 1 1 d . . .
I4 I 0.84022(11) 0.19751(4) 0.24876(15) 0.0561(3) Uani 1 1 d . . .
C6 C 0.1669(12) 0.0375(6) 0.6592(18) 0.043(4) Uani 1 1 d . . .
C5 C 0.2225(16) 0.0084(6) 0.555(2) 0.055(4) Uani 1 1 d . . .
H2 H 0.2340 -0.0295 0.5604 0.066 Uiso 1 1 calc R . .
C4 C 0.2601(18) 0.0420(6) 0.439(2) 0.058(4) Uani 1 1 d . . .
H3 H 0.2990 0.0257 0.3638 0.069 Uiso 1 1 calc R . .
C3 C 0.2415(17) 0.0988(7) 0.433(2) 0.061(4) Uani 1 1 d . . .
H4 H 0.2671 0.1187 0.3524 0.073 Uiso 1 1 calc R . .
C2 C 0.1888(15) 0.1259(7) 0.538(2) 0.055(4) Uani 1 1 d . . .
H5 H 0.1792 0.1639 0.5346 0.066 Uiso 1 1 calc R . .
C1 C 0.1488(14) 0.0940(7) 0.6535(19) 0.045(3) Uani 1 1 d . . .
C8 C 0.0670(19) 0.1599(7) 0.843(3) 0.073(6) Uani 1 1 d . . .
H7A H 0.0076 0.1554 0.9119 0.110 Uiso 1 1 calc R . .
H7B H 0.0174 0.1828 0.7446 0.110 Uiso 1 1 calc R . .
H7C H 0.1574 0.1768 0.9108 0.110 Uiso 1 1 calc R . .
C7 C 0.1253(17) -0.0355(6) 0.860(2) 0.060(4) Uani 1 1 d . . .
H8A H 0.2157 -0.0417 0.9537 0.090 Uiso 1 1 calc R . .
H8B H 0.1152 -0.0616 0.7694 0.090 Uiso 1 1 calc R . .
H8C H 0.0464 -0.0400 0.9017 0.090 Uiso 1 1 calc R . .
N3 N 0.1229(13) 0.0199(5) 0.7934(16) 0.052(3) Uani 1 1 d . . .
N2 N 0.0787(13) 0.0629(6) 0.8641(19) 0.055(3) Uani 1 1 d . . .
N1 N 0.0957(12) 0.1057(5) 0.7814(18) 0.050(3) 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 I4 2.7878(17) 4_566 ?
Ag1 I1 2.8306(17) . ?
Ag1 I2 2.9481(17) . ?
Ag1 I2 2.9564(16) 4_566 ?
Ag1 Ag3 3.0469(18) 1_556 ?
Ag1 Ag2 3.0884(18) . ?
Ag1 Ag3 3.200(2) 4_566 ?
Ag1 Ag2 3.2096(19) 4_566 ?
Ag2 I3 2.7935(16) . ?
Ag2 I1 2.8633(17) . ?
Ag2 I4 2.9059(17) . ?
Ag2 I2 2.9548(16) . ?
Ag2 Ag3 3.185(2) . ?
Ag2 Ag1 3.2096(19) 4_565 ?
Ag3 I3 2.7758(17) . ?
Ag3 I1 2.8762(17) 1_554 ?
Ag3 I2 2.9031(17) 4_565 ?
Ag3 I4 3.046(2) . ?
Ag3 Ag1 3.0469(18) 1_554 ?
Ag3 Ag1 3.200(2) 4_565 ?
I1 Ag3 2.8762(17) 1_556 ?
I2 Ag3 2.9031(17) 4_566 ?
I2 Ag1 2.9564(16) 4_565 ?
I4 Ag1 2.7878(17) 4_565 ?
C6 C5 1.37(2) . ?
C6 C1 1.39(2) . ?
C6 N3 1.394(18) . ?
C5 C4 1.40(2) . ?
C4 C3 1.40(2) . ?
C3 C2 1.33(2) . ?
C2 C1 1.39(2) . ?
C1 N1 1.366(19) . ?
C8 N1 1.48(2) . ?
C7 N3 1.457(19) . ?
N3 N2 1.345(17) . ?
N2 N1 1.290(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Ag1 I1 119.42(6) 4_566 . ?
I4 Ag1 I2 114.27(5) 4_566 . ?
I1 Ag1 I2 106.68(5) . . ?
I4 Ag1 I2 113.45(5) 4_566 4_566 ?
I1 Ag1 I2 109.87(5) . 4_566 ?
I2 Ag1 I2 88.89(4) . 4_566 ?
I4 Ag1 Ag3 117.50(6) 4_566 1_556 ?
I1 Ag1 Ag3 58.46(4) . 1_556 ?
I2 Ag1 Ag3 126.12(6) . 1_556 ?
I2 Ag1 Ag3 57.82(4) 4_566 1_556 ?
I4 Ag1 Ag2 111.39(5) 4_566 . ?
I1 Ag1 Ag2 57.66(4) . . ?
I2 Ag1 Ag2 58.56(4) . . ?
I2 Ag1 Ag2 132.52(6) 4_566 . ?
Ag3 Ag1 Ag2 112.22(6) 1_556 . ?
I4 Ag1 Ag3 60.70(5) 4_566 4_566 ?
I1 Ag1 Ag3 150.13(5) . 4_566 ?
I2 Ag1 Ag3 56.17(4) . 4_566 ?
I2 Ag1 Ag3 95.05(5) 4_566 4_566 ?
Ag3 Ag1 Ag3 150.96(6) 1_556 4_566 ?
Ag2 Ag1 Ag3 93.45(5) . 4_566 ?
I4 Ag1 Ag2 57.45(4) 4_566 4_566 ?
I1 Ag1 Ag2 148.86(6) . 4_566 ?
I2 Ag1 Ag2 101.44(5) . 4_566 ?
I2 Ag1 Ag2 57.09(4) 4_566 4_566 ?
Ag3 Ag1 Ag2 94.05(5) 1_556 4_566 ?
Ag2 Ag1 Ag2 153.04(6) . 4_566 ?
Ag3 Ag1 Ag2 59.59(4) 4_566 4_566 ?
I3 Ag2 I1 110.03(5) . . ?
I3 Ag2 I4 105.75(5) . . ?
I1 Ag2 I4 117.66(6) . . ?
I3 Ag2 I2 107.29(5) . . ?
I1 Ag2 I2 105.65(5) . . ?
I4 Ag2 I2 110.08(5) . . ?
I3 Ag2 Ag1 149.19(6) . . ?
I1 Ag2 Ag1 56.64(4) . . ?
I4 Ag2 Ag1 104.91(5) . . ?
I2 Ag2 Ag1 58.35(4) . . ?
I3 Ag2 Ag3 54.86(4) . . ?
I1 Ag2 Ag3 157.58(6) . . ?
I4 Ag2 Ag3 59.81(4) . . ?
I2 Ag2 Ag3 95.40(5) . . ?
Ag1 Ag2 Ag3 145.02(6) . . ?
I3 Ag2 Ag1 110.55(5) . 4_565 ?
I1 Ag2 Ag1 139.14(6) . 4_565 ?
I4 Ag2 Ag1 53.96(4) . 4_565 ?
I2 Ag2 Ag1 57.14(4) . 4_565 ?
Ag1 Ag2 Ag1 85.29(3) . 4_565 ?
Ag3 Ag2 Ag1 60.05(4) . 4_565 ?
I3 Ag3 I1 110.37(6) . 1_554 ?
I3 Ag3 I2 117.24(6) . 4_565 ?
I1 Ag3 I2 110.11(5) 1_554 4_565 ?
I3 Ag3 I4 102.53(5) . . ?
I1 Ag3 I4 107.80(6) 1_554 . ?
I2 Ag3 I4 108.16(5) 4_565 . ?
I3 Ag3 Ag1 157.58(7) . 1_554 ?
I1 Ag3 Ag1 57.01(4) 1_554 1_554 ?
I2 Ag3 Ag1 59.53(4) 4_565 1_554 ?
I4 Ag3 Ag1 99.26(5) . 1_554 ?
I3 Ag3 Ag2 55.38(4) . . ?
I1 Ag3 Ag2 146.51(6) 1_554 . ?
I2 Ag3 Ag2 103.05(5) 4_565 . ?
I4 Ag3 Ag2 55.54(4) . . ?
Ag1 Ag3 Ag2 145.62(6) 1_554 . ?
I3 Ag3 Ag1 111.30(5) . 4_565 ?
I1 Ag3 Ag1 137.07(6) 1_554 4_565 ?
I2 Ag3 Ag1 57.52(4) 4_565 4_565 ?
I4 Ag3 Ag1 52.95(4) . 4_565 ?
Ag1 Ag3 Ag1 86.14(4) 1_554 4_565 ?
Ag2 Ag3 Ag1 60.36(4) . 4_565 ?
Ag1 I1 Ag2 65.69(4) . . ?
Ag1 I1 Ag3 64.53(4) . 1_556 ?
Ag2 I1 Ag3 125.09(5) . 1_556 ?
Ag3 I2 Ag1 66.30(5) 4_566 . ?
Ag3 I2 Ag2 102.82(5) 4_566 . ?
Ag1 I2 Ag2 63.09(4) . . ?
Ag3 I2 Ag1 62.66(4) 4_566 4_565 ?
Ag1 I2 Ag1 92.56(5) . 4_565 ?
Ag2 I2 Ag1 65.77(4) . 4_565 ?
Ag3 I3 Ag2 69.76(5) . . ?
Ag1 I4 Ag2 68.59(5) 4_565 . ?
Ag1 I4 Ag3 66.35(4) 4_565 . ?
Ag2 I4 Ag3 64.65(4) . . ?
C5 C6 C1 124.6(14) . . ?
C5 C6 N3 130.3(14) . . ?
C1 C6 N3 105.1(12) . . ?
C6 C5 C4 112.8(14) . . ?
C3 C4 C5 122.6(16) . . ?
C2 C3 C4 123.0(17) . . ?
C3 C2 C1 116.1(16) . . ?
N1 C1 C6 105.1(13) . . ?
N1 C1 C2 133.8(15) . . ?
C6 C1 C2 121.0(14) . . ?
N2 N3 C6 110.3(13) . . ?
N2 N3 C7 121.4(13) . . ?
C6 N3 C7 128.3(13) . . ?
N1 N2 N3 106.0(12) . . ?
N2 N1 C1 113.5(13) . . ?
N2 N1 C8 117.7(14) . . ?
C1 N1 C8 128.6(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.803
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.337
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1867441'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-11-29 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         'Cu3 I4, C8 H10 N3'
_chemical_formula_sum            'C8 H10 Cu3 I4 N3'
_chemical_formula_weight         846.41

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'
Cu Cu 0.3201 1.2651 '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/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                   9.9731(6)
_cell_length_b                   23.7603(14)
_cell_length_c                   7.7900(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.2170(10)
_cell_angle_gamma                90
_cell_volume                     1708.90(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.30

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    10.912
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23490
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4242
_reflns_number_gt                3954
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0603P)²+6.4242P] 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         4242
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Cu1 Cu 0.90431(10) 0.16370(4) -0.33172(12) 0.0459(2) Uani 1 1 d . . . . .
Cu2 Cu 0.91652(11) 0.16535(4) 0.05709(13) 0.0506(2) Uani 1 1 d . . . . .
Cu3 Cu 0.89713(10) 0.23088(4) 0.35270(12) 0.0465(2) Uani 1 1 d . . . . .
I1 I 1.02650(4) 0.08677(2) -0.08236(5) 0.03313(11) Uani 1 1 d . . . . .
I2 I 0.67879(4) 0.19984(2) -0.24842(5) 0.03486(11) Uani 1 1 d . . . . .
I3 I 1.09562(4) 0.25248(2) 0.19932(4) 0.02916(10) Uani 1 1 d . . . . .
I4 I 0.83249(4) 0.12361(2) 0.32173(5) 0.03572(11) Uani 1 1 d . . . . .
C1 C 0.3297(6) 0.0379(2) 0.3493(8) 0.0316(10) Uani 1 1 d . . . . .
C2 C 0.2724(7) 0.0082(3) 0.4585(9) 0.0412(13) Uani 1 1 d . . . . .
H2 H 0.2598 -0.0306 0.4491 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2356(8) 0.0395(3) 0.5807(10) 0.0494(16) Uani 1 1 d . . . . .
H3 H 0.1957 0.0217 0.6566 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2569(8) 0.0988(3) 0.5950(10) 0.0469(15) Uani 1 1 d . . . . .
H4 H 0.2300 0.1184 0.6802 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3152(7) 0.1282(3) 0.4893(9) 0.0394(13) Uani 1 1 d . . . . .
H5 H 0.3300 0.1669 0.5007 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3511(6) 0.0957(2) 0.3621(8) 0.0310(10) Uani 1 1 d . . . . .
C7 C 0.4360(8) 0.1652(3) 0.1765(12) 0.0537(18) Uani 1 1 d . . . . .
H7A H 0.5184 0.1632 0.1414 0.081 Uiso 1 1 calc R U . . .
H7B H 0.4564 0.1907 0.2790 0.081 Uiso 1 1 calc R U . . .
H7C H 0.3535 0.1785 0.0734 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3671(8) -0.0345(3) 0.1316(12) 0.0524(17) Uani 1 1 d . . . . .
H8A H 0.2676 -0.0458 0.0720 0.079 Uiso 1 1 calc R U . . .
H8B H 0.4168 -0.0607 0.2289 0.079 Uiso 1 1 calc R U . . .
H8C H 0.4122 -0.0342 0.0425 0.079 Uiso 1 1 calc R U . . .
N1 N 0.4051(5) 0.1090(2) 0.2311(7) 0.0351(10) Uani 1 1 d . . . . .
N2 N 0.4183(5) 0.0642(2) 0.1391(7) 0.0387(11) Uani 1 1 d . . . . .
N3 N 0.3740(5) 0.0219(2) 0.2103(7) 0.0339(10) 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
Cu1 I1 2.6095(9) . ?
Cu1 I4 2.6919(9) 1_554 ?
Cu1 I3 2.7047(9) 4_565 ?
Cu1 I2 2.7057(10) . ?
Cu1 Cu3 2.9018(12) 4_565 ?
Cu1 Cu3 2.9091(12) 1_554 ?
Cu1 Cu2 2.9852(12) . ?
Cu2 I1 2.6020(9) . ?
Cu2 I3 2.6846(10) . ?
Cu2 I4 2.6911(10) . ?
Cu2 I2 2.7730(11) . ?
Cu2 Cu3 2.8462(12) . ?
Cu2 Cu3 2.9015(13) 4_565 ?
Cu3 I2 2.6030(10) 4_566 ?
Cu3 I4 2.6177(9) . ?
Cu3 I3 2.7062(9) 4_566 ?
Cu3 I3 2.7200(10) . ?
Cu3 Cu2 2.9016(13) 4_566 ?
Cu3 Cu1 2.9019(12) 4_566 ?
Cu3 Cu1 2.9090(12) 1_556 ?
I2 Cu3 2.6029(10) 4_565 ?
I3 Cu1 2.7047(9) 4_566 ?
I3 Cu3 2.7062(9) 4_565 ?
I4 Cu1 2.6919(9) 1_556 ?
C1 N3 1.370(7) . ?
C1 C2 1.384(8) . ?
C1 C6 1.387(8) . ?
C2 C3 1.364(10) . ?
C3 C4 1.421(11) . ?
C4 C5 1.367(10) . ?
C5 C6 1.406(8) . ?
C6 N1 1.359(7) . ?
C7 N1 1.470(8) . ?
C8 N3 1.465(8) . ?
N1 N2 1.317(7) . ?
N2 N3 1.304(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Cu1 I4 111.77(3) . 1_554 ?
I1 Cu1 I3 109.52(3) . 4_565 ?
I4 Cu1 I3 105.16(3) 1_554 4_565 ?
I1 Cu1 I2 103.90(3) . . ?
I4 Cu1 I2 115.01(3) 1_554 . ?
I3 Cu1 I2 111.54(3) 4_565 . ?
I1 Cu1 Cu3 109.15(4) . 4_565 ?
I4 Cu1 Cu3 139.02(4) 1_554 4_565 ?
I3 Cu1 Cu3 57.92(3) 4_565 4_565 ?
I2 Cu1 Cu3 55.18(3) . 4_565 ?
I1 Cu1 Cu3 150.31(4) . 1_554 ?
I4 Cu1 Cu3 55.56(2) 1_554 1_554 ?
I3 Cu1 Cu3 57.50(3) 4_565 1_554 ?
I2 Cu1 Cu3 105.75(3) . 1_554 ?
Cu3 Cu1 Cu3 86.99(2) 4_565 1_554 ?
I1 Cu1 Cu2 54.94(3) . . ?
I4 Cu1 Cu2 156.27(4) 1_554 . ?
I3 Cu1 Cu2 98.21(3) 4_565 . ?
I2 Cu1 Cu2 58.07(3) . . ?
Cu3 Cu1 Cu2 59.04(3) 4_565 . ?
Cu3 Cu1 Cu2 145.97(4) 1_554 . ?
I1 Cu2 I3 113.95(4) . . ?
I1 Cu2 I4 110.97(4) . . ?
I3 Cu2 I4 108.62(3) . . ?
I1 Cu2 I2 102.26(3) . . ?
I3 Cu2 I2 110.24(3) . . ?
I4 Cu2 I2 110.70(4) . . ?
I1 Cu2 Cu3 153.98(4) . . ?
I3 Cu2 Cu3 58.83(3) . . ?
I4 Cu2 Cu3 56.34(3) . . ?
I2 Cu2 Cu3 103.60(4) . . ?
I1 Cu2 Cu3 109.38(4) . 4_565 ?
I3 Cu2 Cu3 57.80(3) . 4_565 ?
I4 Cu2 Cu3 139.30(4) . 4_565 ?
I2 Cu2 Cu3 54.55(3) . 4_565 ?
Cu3 Cu2 Cu3 88.19(3) . 4_565 ?
I1 Cu2 Cu1 55.17(2) . . ?
I3 Cu2 Cu1 101.21(3) . . ?
I4 Cu2 Cu1 150.15(4) . . ?
I2 Cu2 Cu1 55.91(3) . . ?
Cu3 Cu2 Cu1 147.02(4) . . ?
Cu3 Cu2 Cu1 59.05(3) 4_565 . ?
I2 Cu3 I4 116.05(4) 4_566 . ?
I2 Cu3 I3 114.97(3) 4_566 4_566 ?
I4 Cu3 I3 107.22(3) . 4_566 ?
I2 Cu3 I3 114.34(3) 4_566 . ?
I4 Cu3 I3 109.76(3) . . ?
I3 Cu3 I3 91.80(3) 4_566 . ?
I2 Cu3 Cu2 113.96(4) 4_566 . ?
I4 Cu3 Cu2 58.84(3) . . ?
I3 Cu3 Cu2 129.74(4) 4_566 . ?
I3 Cu3 Cu2 57.62(3) . . ?
I2 Cu3 Cu2 60.21(3) 4_566 4_566 ?
I4 Cu3 Cu2 147.24(4) . 4_566 ?
I3 Cu3 Cu2 57.08(3) 4_566 4_566 ?
I3 Cu3 Cu2 99.91(3) . 4_566 ?
Cu2 Cu3 Cu2 153.89(4) . 4_566 ?
I2 Cu3 Cu1 58.58(3) 4_566 4_566 ?
I4 Cu3 Cu1 147.79(4) . 4_566 ?
I3 Cu3 Cu1 102.84(3) 4_566 4_566 ?
I3 Cu3 Cu1 57.41(3) . 4_566 ?
Cu2 Cu3 Cu1 92.85(4) . 4_566 ?
Cu2 Cu3 Cu1 61.91(3) 4_566 4_566 ?
I2 Cu3 Cu1 110.68(4) 4_566 1_556 ?
I4 Cu3 Cu1 58.01(3) . 1_556 ?
I3 Cu3 Cu1 57.45(3) 4_566 1_556 ?
I3 Cu3 Cu1 133.26(4) . 1_556 ?
Cu2 Cu3 Cu1 113.34(4) . 1_556 ?
Cu2 Cu3 Cu1 91.56(4) 4_566 1_556 ?
Cu1 Cu3 Cu1 153.46(4) 4_566 1_556 ?
Cu2 I1 Cu1 69.89(3) . . ?
Cu3 I2 Cu1 66.24(3) 4_565 . ?
Cu3 I2 Cu2 65.24(3) 4_565 . ?
Cu1 I2 Cu2 66.02(3) . . ?
Cu2 I3 Cu1 101.19(3) . 4_566 ?
Cu2 I3 Cu3 65.13(3) . 4_565 ?
Cu1 I3 Cu3 65.05(3) 4_566 4_565 ?
Cu2 I3 Cu3 63.55(3) . . ?
Cu1 I3 Cu3 64.68(3) 4_566 . ?
Cu3 I3 Cu3 94.97(3) 4_565 . ?
Cu3 I4 Cu2 64.82(3) . . ?
Cu3 I4 Cu1 66.43(3) . 1_556 ?
Cu2 I4 Cu1 126.58(3) . 1_556 ?
N3 C1 C2 132.5(5) . . ?
N3 C1 C6 104.2(5) . . ?
C2 C1 C6 123.3(5) . . ?
C3 C2 C1 115.6(6) . . ?
C2 C3 C4 121.6(6) . . ?
C5 C4 C3 123.1(6) . . ?
C4 C5 C6 114.9(6) . . ?
N1 C6 C1 105.7(5) . . ?
N1 C6 C5 132.8(5) . . ?
C1 C6 C5 121.5(5) . . ?
N2 N1 C6 111.7(5) . . ?
N2 N1 C7 120.1(5) . . ?
C6 N1 C7 127.9(5) . . ?
N3 N2 N1 105.8(5) . . ?
N2 N3 C1 112.6(5) . . ?
N2 N3 C8 119.9(5) . . ?
C1 N3 C8 127.4(5) . . ?

_refine_diff_density_max         2.008
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.313



