# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1440184'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag4 I6, 2(C13 H11 N2)'
_chemical_formula_sum            'C26 H22 Ag4 I6 N4'
_chemical_formula_weight         1583.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'Cc '
_symmetry_space_group_name_Hall  'C -2yc '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.3555(4)
_cell_length_b                   16.0201(3)
_cell_length_c                   15.0540(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.898(2)
_cell_angle_gamma                90.00
_cell_volume                     3653.99(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5158
_cell_measurement_theta_min      2.9670
_cell_measurement_theta_max      73.2450

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    56.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0347
_exptl_absorpt_correction_T_max  0.0796
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            10169
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_theta_max         73.10
_reflns_number_total             5115
_reflns_number_gt                4764
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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)+(0.1794P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         5115
_refine_ls_number_parameters     361
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003

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 0.95648(4) 0.22659(5) 0.73025(6) 0.0375(2) Uani 1 1 d . . .
Ag2 Ag 0.91047(4) 0.02955(5) 0.71533(5) 0.03482(18) Uani 1 1 d . . .
Ag3 Ag 0.90545(4) 0.10698(5) 0.50163(5) 0.03792(19) Uani 1 1 d . . .
Ag4 Ag 0.75099(5) 0.14733(6) 0.51450(7) 0.0456(2) Uani 1 1 d . . .
I1 I 1.07329(4) 0.35020(4) 0.89277(5) 0.0409(2) Uani 1 1 d . . .
I2 I 0.84801(2) 0.15955(4) 0.77269(3) 0.02548(13) Uani 1 1 d . . .
I3 I 1.06301(2) 0.09166(3) 0.75303(3) 0.02107(11) Uani 1 1 d . . .
I4 I 0.83329(2) 0.26958(3) 0.47848(3) 0.02049(11) Uani 1 1 d . . .
I5 I 0.96522(3) -0.10031(3) 0.87998(3) 0.02645(13) Uani 1 1 d . . .
I6 I 0.78906(3) -0.01642(3) 0.46681(4) 0.02837(14) Uani 1 1 d . . .
N1 N 0.0409(7) 0.3395(9) 0.3562(9) 0.059(3) Uani 1 1 d U . .
N2 N 0.0917(4) 0.1630(5) 0.1131(5) 0.024(2) Uani 1 1 d . . .
N3 N 0.0041(10) 0.5467(13) 0.5999(14) 0.085(3) Uani 1 1 d U . .
N4 N 0.1946(4) 0.2974(5) 0.6453(4) 0.0278(17) Uani 1 1 d . . .
C1 C 0.0479(7) 0.3007(9) 0.3024(9) 0.051(3) Uani 1 1 d . . .
C2 C 0.0653(5) 0.2531(7) 0.2376(5) 0.029(2) Uani 1 1 d . . .
C3 C 0.1218(5) 0.2828(6) 0.2222(7) 0.034(2) Uani 1 1 d U . .
H3 H 0.1523 0.3328 0.2563 0.041 Uiso 1 1 calc R . .
C4 C 0.0232(5) 0.1772(7) 0.1911(7) 0.035(2) Uani 1 1 d U . .
H4 H -0.0126 0.1563 0.2039 0.042 Uiso 1 1 calc R . .
C5 C 0.0358(5) 0.1344(6) 0.1264(6) 0.0265(17) Uani 1 1 d U . .
H5 H 0.0058 0.0845 0.0902 0.032 Uiso 1 1 calc R . .
C6 C 0.1305(4) 0.2353(5) 0.1549(6) 0.0238(18) Uani 1 1 d U . .
H6 H 0.1647 0.2549 0.1388 0.029 Uiso 1 1 calc R . .
C7 C 0.1059(5) 0.1141(6) 0.0423(6) 0.026(2) Uani 1 1 d U . .
H7A H 0.1026 0.1511 -0.0117 0.031 Uiso 1 1 calc R . .
H7B H 0.0601 0.0722 -0.0051 0.031 Uiso 1 1 calc R . .
C8 C 0.1971(4) 0.0713(5) 0.1269(5) 0.0165(17) Uani 1 1 d . . .
C9 C 0.2198(5) 0.0144(6) 0.2106(6) 0.030(2) Uani 1 1 d . . .
H9 H 0.1802 -0.0006 0.2192 0.036 Uiso 1 1 calc R . .
C10 C 0.3030(6) -0.0207(6) 0.2823(8) 0.036(2) Uani 1 1 d U . .
H10 H 0.3204 -0.0588 0.3413 0.043 Uiso 1 1 calc R . .
C11 C 0.3630(7) 0.0016(9) 0.2659(11) 0.052(3) Uani 1 1 d U . .
H11 H 0.4173 -0.0249 0.3091 0.063 Uiso 1 1 calc R . .
C12 C 0.3390(6) 0.0602(8) 0.1885(9) 0.0445(19) Uani 1 1 d U . .
H12 H 0.3804 0.0809 0.1860 0.053 Uiso 1 1 calc R . .
C13 C 0.2548(6) 0.0924(7) 0.1108(8) 0.036(3) Uani 1 1 d . . .
H13 H 0.2369 0.1275 0.0488 0.043 Uiso 1 1 calc R . .
C14 C 0.0387(8) 0.4954(11) 0.6035(11) 0.059(3) Uani 1 1 d U . .
C15 C 0.0950(5) 0.4253(6) 0.6182(7) 0.035(3) Uani 1 1 d . . .
C16 C 0.1616(6) 0.4451(6) 0.6213(7) 0.034(3) Uani 1 1 d . . .
H16 H 0.1732 0.4996 0.6138 0.041 Uiso 1 1 calc R . .
C17 C 0.0745(8) 0.3475(11) 0.6229(10) 0.059(3) Uani 1 1 d U . .
H17 H 0.0248 0.3364 0.6124 0.070 Uiso 1 1 calc R . .
C18 C 0.1315(6) 0.2805(9) 0.6449(8) 0.049(3) Uani 1 1 d . . .
H18 H 0.1235 0.2263 0.6584 0.059 Uiso 1 1 calc R . .
C19 C 0.2109(5) 0.3773(7) 0.6367(8) 0.044(3) Uani 1 1 d . . .
H19 H 0.2581 0.3877 0.6415 0.052 Uiso 1 1 calc R . .
C20 C 0.2597(7) 0.2322(7) 0.6776(7) 0.042(3) Uani 1 1 d . . .
H20A H 0.2492 0.1828 0.7039 0.051 Uiso 1 1 calc R . .
H20B H 0.3185 0.2523 0.7447 0.051 Uiso 1 1 calc R . .
C21 C 0.2577(5) 0.2074(5) 0.5791(5) 0.0228(19) Uani 1 1 d U . .
C22 C 0.2223(6) 0.1354(6) 0.5169(8) 0.035(3) Uani 1 1 d . . .
H22 H 0.1864 0.1043 0.5221 0.042 Uiso 1 1 calc R . .
C23 C 0.2382(6) 0.1056(6) 0.4433(7) 0.033(2) Uani 1 1 d U . .
H23 H 0.2174 0.0538 0.4061 0.040 Uiso 1 1 calc R . .
C24 C 0.2873(6) 0.1583(7) 0.4287(6) 0.035(3) Uani 1 1 d . . .
H24 H 0.2949 0.1429 0.3765 0.042 Uiso 1 1 calc R . .
C25 C 0.3219(5) 0.2289(6) 0.4894(7) 0.034(3) Uani 1 1 d . . .
H25 H 0.3567 0.2608 0.4829 0.040 Uiso 1 1 calc R . .
C26 C 0.3067(6) 0.2576(7) 0.5661(7) 0.035(2) Uani 1 1 d U . .
H26 H 0.3292 0.3084 0.6056 0.042 Uiso 1 1 calc R . .


_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 2.7913(9) . ?
Ag1 I2 2.8845(12) . ?
Ag1 I4 2.9041(7) . ?
Ag1 I3 2.9153(10) . ?
Ag1 Ag2 3.2574(11) . ?
Ag2 I5 2.8326(9) . ?
Ag2 I2 2.8576(10) . ?
Ag2 I6 2.8806(7) . ?
Ag2 I3 2.9325(10) . ?
Ag2 Ag4 3.1828(10) . ?
Ag3 I5 2.7967(12) 2_554 ?
Ag3 I6 2.8525(10) . ?
Ag3 I4 2.8949(10) . ?
Ag3 I3 2.9082(6) . ?
Ag3 Ag4 3.3398(14) . ?
Ag4 I1 2.7551(10) 4_454 ?
Ag4 I4 2.8548(12) . ?
Ag4 I6 2.9566(12) . ?
Ag4 I2 2.9654(10) . ?
I1 Ag4 2.7551(10) 4 ?
I5 Ag3 2.7967(12) 2 ?
N1 C1 1.10(2) . ?
N2 C6 1.303(11) . ?
N2 C5 1.359(14) . ?
N2 C7 1.500(14) . ?
N3 C14 1.06(3) . ?
N4 C18 1.309(17) . ?
N4 C19 1.350(14) . ?
N4 C20 1.490(15) . ?
C1 C2 1.457(18) . ?
C2 C4 1.379(15) . ?
C2 C3 1.401(16) . ?
C3 C6 1.370(15) . ?
C4 C5 1.349(16) . ?
C7 C8 1.542(10) . ?
C8 C9 1.362(12) . ?
C8 C13 1.391(16) . ?
C9 C10 1.381(13) . ?
C10 C11 1.44(2) . ?
C11 C12 1.31(2) . ?
C12 C13 1.376(14) . ?
C14 C15 1.51(2) . ?
C15 C17 1.33(2) . ?
C15 C16 1.363(17) . ?
C16 C19 1.388(15) . ?
C17 C18 1.45(2) . ?
C20 C21 1.510(16) . ?
C21 C22 1.351(12) . ?
C21 C26 1.393(17) . ?
C22 C23 1.428(19) . ?
C23 C24 1.434(18) . ?
C24 C25 1.322(14) . ?
C25 C26 1.456(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
I1 Ag1 I2 113.58(4) . . ?
I1 Ag1 I4 117.60(3) . . ?
I2 Ag1 I4 104.83(2) . . ?
I1 Ag1 I3 106.95(3) . . ?
I2 Ag1 I3 108.49(3) . . ?
I4 Ag1 I3 104.80(3) . . ?
I1 Ag1 Ag2 141.75(3) . . ?
I2 Ag1 Ag2 55.05(3) . . ?
I4 Ag1 Ag2 100.48(2) . . ?
I3 Ag1 Ag2 56.40(2) . . ?
I5 Ag2 I2 105.38(3) . . ?
I5 Ag2 I6 116.34(3) . . ?
I2 Ag2 I6 114.20(2) . . ?
I5 Ag2 I3 109.44(2) . . ?
I2 Ag2 I3 108.75(3) . . ?
I6 Ag2 I3 102.55(3) . . ?
I5 Ag2 Ag4 145.31(4) . . ?
I2 Ag2 Ag4 58.51(3) . . ?
I6 Ag2 Ag4 58.11(2) . . ?
I3 Ag2 Ag4 105.02(3) . . ?
I5 Ag2 Ag1 136.41(2) . . ?
I2 Ag2 Ag1 55.83(3) . . ?
I6 Ag2 Ag1 107.16(3) . . ?
I3 Ag2 Ag1 55.90(2) . . ?
Ag4 Ag2 Ag1 63.57(2) . . ?
I5 Ag3 I6 121.62(3) 2_554 . ?
I5 Ag3 I4 111.30(3) 2_554 . ?
I6 Ag3 I4 108.01(3) . . ?
I5 Ag3 I3 105.37(3) 2_554 . ?
I6 Ag3 I3 103.86(3) . . ?
I4 Ag3 I3 105.22(3) . . ?
I5 Ag3 Ag4 152.06(3) 2_554 . ?
I6 Ag3 Ag4 56.38(3) . . ?
I4 Ag3 Ag4 53.93(3) . . ?
I3 Ag3 Ag4 101.75(3) . . ?
I1 Ag4 I4 122.69(3) 4_454 . ?
I1 Ag4 I6 106.97(3) 4_454 . ?
I4 Ag4 I6 106.28(4) . . ?
I1 Ag4 I2 107.47(4) 4_454 . ?
I4 Ag4 I2 104.01(3) . . ?
I6 Ag4 I2 108.89(3) . . ?
I1 Ag4 Ag2 133.91(4) 4_454 . ?
I4 Ag4 Ag2 103.38(3) . . ?
I6 Ag4 Ag2 55.82(2) . . ?
I2 Ag4 Ag2 55.26(2) . . ?
I1 Ag4 Ag3 146.39(4) 4_454 . ?
I4 Ag4 Ag3 55.05(3) . . ?
I6 Ag4 Ag3 53.46(3) . . ?
I2 Ag4 Ag3 105.07(2) . . ?
Ag2 Ag4 Ag3 62.47(3) . . ?
Ag4 I1 Ag1 124.38(4) 4 . ?
Ag2 I2 Ag1 69.12(3) . . ?
Ag2 I2 Ag4 66.24(2) . . ?
Ag1 I2 Ag4 70.89(3) . . ?
Ag3 I3 Ag1 72.37(2) . . ?
Ag3 I3 Ag2 70.84(2) . . ?
Ag1 I3 Ag2 67.70(3) . . ?
Ag4 I4 Ag3 71.02(3) . . ?
Ag4 I4 Ag1 72.19(2) . . ?
Ag3 I4 Ag1 72.72(2) . . ?
Ag3 I5 Ag2 120.80(3) 2 . ?
Ag3 I6 Ag2 72.38(2) . . ?
Ag3 I6 Ag4 70.16(3) . . ?
Ag2 I6 Ag4 66.07(2) . . ?
C6 N2 C5 121.8(9) . . ?
C6 N2 C7 117.7(9) . . ?
C5 N2 C7 120.4(7) . . ?
C18 N4 C19 119.9(10) . . ?
C18 N4 C20 120.8(10) . . ?
C19 N4 C20 118.4(9) . . ?
N1 C1 C2 174.6(14) . . ?
C4 C2 C3 121.1(10) . . ?
C4 C2 C1 117.1(11) . . ?
C3 C2 C1 121.8(10) . . ?
C6 C3 C2 117.4(9) . . ?
C5 C4 C2 117.4(10) . . ?
C4 C5 N2 121.1(8) . . ?
N2 C6 C3 121.0(10) . . ?
N2 C7 C8 110.0(6) . . ?
C9 C8 C13 121.3(7) . . ?
C9 C8 C7 122.7(9) . . ?
C13 C8 C7 116.0(7) . . ?
C8 C9 C10 118.5(10) . . ?
C9 C10 C11 120.0(10) . . ?
C12 C11 C10 118.3(12) . . ?
C11 C12 C13 122.5(14) . . ?
C12 C13 C8 118.6(10) . . ?
N3 C14 C15 175.3(14) . . ?
C17 C15 C16 123.9(12) . . ?
C17 C15 C14 118.0(13) . . ?
C16 C15 C14 118.1(11) . . ?
C15 C16 C19 114.4(10) . . ?
C15 C17 C18 118.3(14) . . ?
N4 C18 C17 118.8(13) . . ?
N4 C19 C16 124.3(11) . . ?
N4 C20 C21 115.4(6) . . ?
C22 C21 C26 119.7(11) . . ?
C22 C21 C20 123.9(11) . . ?
C26 C21 C20 115.7(8) . . ?
C21 C22 C23 122.1(12) . . ?
C22 C23 C24 117.7(9) . . ?
C25 C24 C23 120.1(11) . . ?
C24 C25 C26 121.4(11) . . ?
C21 C26 C25 118.8(9) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        73.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.456
_refine_diff_density_min         -3.181
_refine_diff_density_rms         0.507
####################################################################### 
# 
# 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 1440188'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_compound2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check
RESPONSE: The appearance of alerts is due to lattice water molecules.
;
_vrf_PLAT430_compound2           
;
PROBLEM: Short Inter D...A Contact  O1     ..  O2      ..       2.83 Ang.
RESPONSE: O1 and O2 is the oxygen atom of lattice water molecules.  There are strong hydrogen bonds between them, and the distance between them is reasonable for donor and acceptor atoms with strong hydrogen bonding interaction.
;

# Added during the CSD deposition process: Thursday 3rd of December 2015 08:10:41 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 2'
_chemical_name_common            '[BCP][CuI2CuIII5]?2H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu3 I5, C13 H11 N2, 2(H2O)'
_chemical_formula_sum            'C13 H15 Cu3 I5 N2 O2'
_chemical_formula_weight         1056.37

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.7403(3)
_cell_length_b                   10.9631(4)
_cell_length_c                   13.0161(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.319(4)
_cell_angle_gamma                90.00
_cell_volume                     1196.96(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2291
_cell_measurement_theta_min      3.1140
_cell_measurement_theta_max      28.8970

_exptl_crystal_description       plate
_exptl_crystal_colour            black-red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             942
_exptl_absorpt_coefficient_mu    9.098
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2912
_exptl_absorpt_correction_T_max  0.4631
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            5233
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3167
_reflns_number_gt                2868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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)+(0.0286P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         3167
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Cu1 Cu 0.44591(15) 0.57695(15) 0.46221(12) 0.0450(4) Uani 1 1 d . . .
Cu2 Cu 0.71122(17) 0.6476(2) 0.61587(14) 0.0646(5) Uani 1 1 d . . .
Cu3 Cu 0.50718(17) 0.83314(15) 0.46818(13) 0.0510(4) Uani 1 1 d . . .
I1 I 0.34500(8) 0.38856(7) 0.32766(6) 0.03943(18) Uani 1 1 d . . .
I2 I 0.48565(8) 0.51784(7) 0.66756(6) 0.03719(18) Uani 1 1 d . . .
I3 I 0.69993(7) 0.66348(7) 0.40811(6) 0.03672(18) Uani 1 1 d . . .
I4 I 0.99712(8) 0.58133(8) 0.71834(7) 0.0459(2) Uani 1 1 d . . .
I5 I 0.21830(7) 0.74417(7) 0.42083(6) 0.03788(19) Uani 1 1 d . . .
N1 N 0.4526(13) 0.0029(12) -0.0958(12) 0.081(4) Uani 1 1 d . . .
N2 N 0.8572(10) 0.3725(9) -0.0163(7) 0.040(2) Uani 1 1 d . . .
O1 O 0.0419(10) 0.4408(11) 0.4755(9) 0.084(3) Uani 1 1 d . . .
O2 O 0.7859(11) 0.3549(10) 0.3050(7) 0.078(3) Uani 1 1 d . . .
C1 C 0.5343(14) 0.0840(14) -0.0794(11) 0.056(4) Uani 1 1 d . . .
C2 C 0.6448(13) 0.1861(11) -0.0608(9) 0.043(3) Uani 1 1 d . . .
C3 C 0.6840(13) 0.2451(14) -0.1407(10) 0.055(3) Uani 1 1 d . . .
H3 H 0.6375 0.2220 -0.2114 0.066 Uiso 1 1 calc R . .
C4 C 0.7125(14) 0.2216(14) 0.0439(10) 0.054(4) Uani 1 1 d . . .
H4 H 0.6859 0.1807 0.0991 0.065 Uiso 1 1 calc R . .
C5 C 0.8169(14) 0.3151(14) 0.0669(11) 0.060(4) Uani 1 1 d . . .
H5 H 0.8609 0.3403 0.1373 0.072 Uiso 1 1 calc R . .
C6 C 0.7936(13) 0.3402(12) -0.1182(10) 0.049(3) Uani 1 1 d . . .
H6 H 0.8220 0.3804 -0.1730 0.059 Uiso 1 1 calc R . .
C7 C 0.9731(13) 0.4773(11) 0.0108(11) 0.045(3) Uani 1 1 d . . .
H7A H 1.0175 0.4916 -0.0485 0.054 Uiso 1 1 calc R . .
H7B H 1.0600 0.4560 0.0730 0.054 Uiso 1 1 calc R . .
C8 C 0.8936(11) 0.5941(11) 0.0342(9) 0.038(3) Uani 1 1 d . . .
C9 C 0.9236(13) 0.6347(13) 0.1386(10) 0.048(3) Uani 1 1 d . . .
H9 H 0.9912 0.5909 0.1943 0.058 Uiso 1 1 calc R . .
C10 C 0.8534(13) 0.7394(13) 0.1594(9) 0.047(3) Uani 1 1 d . . .
H10 H 0.8799 0.7696 0.2290 0.056 Uiso 1 1 calc R . .
C11 C 0.7439(13) 0.8013(12) 0.0793(10) 0.046(3) Uani 1 1 d . . .
H11 H 0.6909 0.8692 0.0953 0.056 Uiso 1 1 calc R . .
C12 C 0.7139(15) 0.7609(13) -0.0255(11) 0.053(3) Uani 1 1 d . . .
H12 H 0.6432 0.8029 -0.0811 0.063 Uiso 1 1 calc R . .
C13 C 0.7898(12) 0.6584(13) -0.0460(8) 0.043(3) Uani 1 1 d . . .
H13 H 0.7705 0.6317 -0.1164 0.052 Uiso 1 1 calc R . .


_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 I5 2.6470(16) . ?
Cu1 I2 2.6763(17) . ?
Cu1 I3 2.6840(15) . ?
Cu1 I1 2.6912(17) . ?
Cu1 Cu2 2.715(2) . ?
Cu1 Cu3 2.815(2) 2_646 ?
Cu1 Cu3 2.856(2) . ?
Cu2 I4 2.5842(17) . ?
Cu2 I2 2.6662(18) . ?
Cu2 I3 2.6838(19) . ?
Cu2 I1 2.822(2) 2_656 ?
Cu2 Cu3 3.014(2) . ?
Cu3 I5 2.6137(15) . ?
Cu3 I1 2.6778(17) 2_656 ?
Cu3 I2 2.6996(18) 2_656 ?
Cu3 I3 2.7657(18) . ?
Cu3 Cu1 2.815(2) 2_656 ?
I1 Cu3 2.6778(17) 2_646 ?
I1 Cu2 2.822(2) 2_646 ?
I2 Cu3 2.6996(18) 2_646 ?
N1 C1 1.123(17) . ?
N2 C6 1.334(14) . ?
N2 C5 1.381(15) . ?
N2 C7 1.506(14) . ?
C1 C2 1.454(18) . ?
C2 C3 1.349(16) . ?
C2 C4 1.381(16) . ?
C3 C6 1.390(17) . ?
C4 C5 1.349(19) . ?
C7 C8 1.527(15) . ?
C8 C13 1.370(15) . ?
C8 C9 1.383(15) . ?
C9 C10 1.364(18) . ?
C10 C11 1.380(16) . ?
C11 C12 1.388(16) . ?
C12 C13 1.369(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
I5 Cu1 I2 104.49(5) . . ?
I5 Cu1 I3 109.36(6) . . ?
I2 Cu1 I3 117.57(5) . . ?
I5 Cu1 I1 108.00(5) . . ?
I2 Cu1 I1 113.01(6) . . ?
I3 Cu1 I1 104.15(5) . . ?
I5 Cu1 Cu2 112.94(7) . . ?
I2 Cu1 Cu2 59.27(5) . . ?
I3 Cu1 Cu2 59.61(5) . . ?
I1 Cu1 Cu2 138.96(7) . . ?
I5 Cu1 Cu3 139.14(7) . 2_646 ?
I2 Cu1 Cu3 58.83(5) . 2_646 ?
I3 Cu1 Cu3 111.33(6) . 2_646 ?
I1 Cu1 Cu3 58.15(5) . 2_646 ?
Cu2 Cu1 Cu3 90.96(7) . 2_646 ?
I5 Cu1 Cu3 56.56(5) . . ?
I2 Cu1 Cu3 103.90(6) . . ?
I3 Cu1 Cu3 59.80(5) . . ?
I1 Cu1 Cu3 142.84(7) . . ?
Cu2 Cu1 Cu3 65.46(6) . . ?
Cu3 Cu1 Cu3 156.31(6) 2_646 . ?
I4 Cu2 I2 113.34(7) . . ?
I4 Cu2 I3 107.14(6) . . ?
I2 Cu2 I3 117.93(6) . . ?
I4 Cu2 Cu1 143.31(10) . . ?
I2 Cu2 Cu1 59.64(5) . . ?
I3 Cu2 Cu1 59.62(5) . . ?
I4 Cu2 I1 110.04(7) . 2_656 ?
I2 Cu2 I1 103.80(6) . 2_656 ?
I3 Cu2 I1 104.00(7) . 2_656 ?
Cu1 Cu2 I1 106.48(7) . 2_656 ?
I4 Cu2 Cu3 146.29(8) . . ?
I2 Cu2 Cu3 100.02(6) . . ?
I3 Cu2 Cu3 57.72(5) . . ?
Cu1 Cu2 Cu3 59.53(5) . . ?
I1 Cu2 Cu3 54.50(5) 2_656 . ?
I5 Cu3 I1 118.91(6) . 2_656 ?
I5 Cu3 I2 108.91(6) . 2_656 ?
I1 Cu3 I2 112.69(6) 2_656 2_656 ?
I5 Cu3 I3 107.89(6) . . ?
I1 Cu3 I3 105.71(5) 2_656 . ?
I2 Cu3 I3 101.04(5) 2_656 . ?
I5 Cu3 Cu1 118.29(7) . 2_656 ?
I1 Cu3 Cu1 58.61(5) 2_656 2_656 ?
I2 Cu3 Cu1 58.02(5) 2_656 2_656 ?
I3 Cu3 Cu1 133.18(6) . 2_656 ?
I5 Cu3 Cu1 57.68(4) . . ?
I1 Cu3 Cu1 106.53(7) 2_656 . ?
I2 Cu3 Cu1 139.33(7) 2_656 . ?
I3 Cu3 Cu1 57.01(4) . . ?
Cu1 Cu3 Cu1 162.11(6) 2_656 . ?
I5 Cu3 Cu2 104.94(7) . . ?
I1 Cu3 Cu2 59.09(5) 2_656 . ?
I2 Cu3 Cu2 143.62(6) 2_656 . ?
I3 Cu3 Cu2 55.13(5) . . ?
Cu1 Cu3 Cu2 115.40(7) 2_656 . ?
Cu1 Cu3 Cu2 55.01(6) . . ?
Cu3 I1 Cu1 63.24(5) 2_646 . ?
Cu3 I1 Cu2 66.41(5) 2_646 2_646 ?
Cu1 I1 Cu2 126.74(5) . 2_646 ?
Cu2 I2 Cu1 61.08(5) . . ?
Cu2 I2 Cu3 94.60(6) . 2_646 ?
Cu1 I2 Cu3 63.15(5) . 2_646 ?
Cu2 I3 Cu1 60.77(5) . . ?
Cu2 I3 Cu3 67.15(6) . . ?
Cu1 I3 Cu3 63.19(5) . . ?
Cu3 I5 Cu1 65.76(5) . . ?
C6 N2 C5 122.1(11) . . ?
C6 N2 C7 120.0(10) . . ?
C5 N2 C7 117.8(10) . . ?
N1 C1 C2 177.3(15) . . ?
C3 C2 C4 119.7(12) . . ?
C3 C2 C1 122.8(11) . . ?
C4 C2 C1 117.5(12) . . ?
C2 C3 C6 120.4(12) . . ?
C5 C4 C2 120.6(13) . . ?
C4 C5 N2 118.6(13) . . ?
N2 C6 C3 118.6(12) . . ?
N2 C7 C8 111.9(8) . . ?
C13 C8 C9 119.0(11) . . ?
C13 C8 C7 121.3(11) . . ?
C9 C8 C7 119.6(11) . . ?
C10 C9 C8 119.6(12) . . ?
C9 C10 C11 121.3(12) . . ?
C10 C11 C12 119.0(12) . . ?
C13 C12 C11 119.1(12) . . ?
C12 C13 C8 121.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1440189'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 3'
_chemical_name_common            '[BQL][Ag4I5]'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag4 I5, C16 H14 N'
_chemical_formula_sum            'C16 H14 Ag4 I5 N'
_chemical_formula_weight         1286.26

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   Pn
_symmetry_space_group_name_Hall  'P -2yac'

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

_cell_length_a                   12.9435(11)
_cell_length_b                   4.5716(3)
_cell_length_c                   20.997(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.605(9)
_cell_angle_gamma                90.00
_cell_volume                     1217.05(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1799
_cell_measurement_theta_min      4.0960
_cell_measurement_theta_max      26.6050

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    9.515
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2792
_exptl_absorpt_correction_T_max  0.7021
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            5125
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3293
_reflns_number_gt                2976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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)+(0.0526P)²+3.1771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_number_reflns         3293
_refine_ls_number_parameters     235
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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 0.50324(5) 1.04924(14) 0.17310(3) 0.0604(2) Uani 1 1 d . . .
Ag2 Ag 0.76417(5) 0.54199(13) 0.34459(4) 0.0627(2) Uani 1 1 d . . .
Ag3 Ag 0.83550(6) -0.01947(17) 0.46098(4) 0.0861(3) Uani 1 1 d . . .
Ag4 Ag 0.84059(6) 0.50712(13) 0.59215(4) 0.0698(2) Uani 1 1 d . . .
I1 I 0.27589(3) 0.97446(9) 0.15634(2) 0.03959(12) Uani 1 1 d . . .
I2 I 0.51646(4) 1.23461(10) 0.04546(3) 0.04310(12) Uani 1 1 d . . .
I3 I 0.57955(4) 0.56072(9) 0.24587(2) 0.04535(13) Uani 1 1 d . . .
I4 I 0.88635(3) 1.03830(10) 0.33497(3) 0.04761(14) Uani 1 1 d . . .
I5 I 0.69102(3) 0.44285(10) 0.46612(2) 0.04315(13) Uani 1 1 d . . .
N1 N 0.3444(4) 0.0201(9) 0.4620(3) 0.0354(15) Uani 1 1 d U . .
C1 C 0.2785(4) 0.2164(12) 0.4189(3) 0.0262(15) Uani 1 1 d . . .
C2 C 0.3057(5) 0.2730(13) 0.3575(3) 0.0387(19) Uani 1 1 d . . .
C3 C 0.3959(5) 0.1313(18) 0.3423(4) 0.053(2) Uani 1 1 d . . .
H3 H 0.4140 0.1639 0.3022 0.063 Uiso 1 1 calc R . .
C4 C 0.4564(6) -0.0533(17) 0.3866(4) 0.053(2) Uani 1 1 d . . .
H4 H 0.5161 -0.1407 0.3766 0.064 Uiso 1 1 calc R . .
C5 C 0.4298(5) -0.1091(17) 0.4449(4) 0.049(2) Uani 1 1 d . . .
H5 H 0.4707 -0.2379 0.4738 0.059 Uiso 1 1 calc R . .
C6 C 0.1912(5) 0.3407(15) 0.4364(3) 0.0370(18) Uani 1 1 d . . .
H6 H 0.1727 0.3019 0.4762 0.044 Uiso 1 1 calc R . .
C7 C 0.1334(6) 0.5258(14) 0.3913(4) 0.052(3) Uani 1 1 d . . .
H7 H 0.0752 0.6182 0.4021 0.063 Uiso 1 1 calc R . .
C8 C 0.1557(7) 0.5830(16) 0.3317(4) 0.056(3) Uani 1 1 d . . .
H8 H 0.1132 0.7092 0.3030 0.067 Uiso 1 1 calc R . .
C9 C 0.2400(6) 0.4543(16) 0.3151(4) 0.052(2) Uani 1 1 d . . .
H9 H 0.2543 0.4886 0.2741 0.063 Uiso 1 1 calc R . .
C10 C 0.3246(5) -0.0465(13) 0.5274(3) 0.0343(16) Uani 1 1 d U . .
H10A H 0.2494 -0.0715 0.5245 0.041 Uiso 1 1 calc R . .
H10B H 0.3588 -0.2299 0.5423 0.041 Uiso 1 1 calc R . .
C11 C 0.3633(4) 0.1834(12) 0.5753(3) 0.0300(16) Uani 1 1 d . . .
C12 C 0.3053(4) 0.3003(13) 0.6159(3) 0.0336(18) Uani 1 1 d . . .
H12 H 0.2354 0.2418 0.6116 0.040 Uiso 1 1 calc R . .
C13 C 0.3451(6) 0.5026(12) 0.6634(3) 0.042(2) Uani 1 1 d . . .
H13 H 0.3024 0.5795 0.6900 0.051 Uiso 1 1 calc R . .
C14 C 0.4461(6) 0.5868(16) 0.6706(3) 0.046(2) Uani 1 1 d . . .
H14 H 0.4730 0.7259 0.7019 0.056 Uiso 1 1 calc R . .
C15 C 0.5102(6) 0.4712(16) 0.6327(4) 0.049(2) Uani 1 1 d . . .
H15 H 0.5810 0.5227 0.6390 0.059 Uiso 1 1 calc R . .
C16 C 0.4686(5) 0.2842(14) 0.5867(3) 0.0381(18) Uani 1 1 d . . .
H16 H 0.5118 0.2136 0.5597 0.046 Uiso 1 1 calc R . .


_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 2.7732(8) . ?
Ag1 I2 2.8486(9) . ?
Ag1 I3 2.8584(8) 1_565 ?
Ag1 I1 2.9126(8) . ?
Ag1 Ag4 3.1614(9) 2_474 ?
Ag2 I4 2.7961(8) . ?
Ag2 I4 2.8236(8) 1_545 ?
Ag2 I3 2.8323(9) . ?
Ag2 I5 2.9302(10) . ?
Ag2 Ag3 3.1522(11) 1_565 ?
Ag3 I2 2.8158(9) 2_565 ?
Ag3 I5 2.8385(9) . ?
Ag3 I4 2.8644(11) 1_545 ?
Ag3 I5 3.1036(9) 1_545 ?
Ag3 Ag2 3.1522(11) 1_545 ?
Ag4 I1 2.7962(8) 2_565 ?
Ag4 I2 2.9043(10) 2_575 ?
Ag4 I1 2.9306(8) 2_575 ?
Ag4 I5 2.9623(9) . ?
Ag4 Ag1 3.1614(9) 2_575 ?
I1 Ag4 2.7962(8) 2_464 ?
I1 Ag4 2.9306(8) 2_474 ?
I2 Ag3 2.8158(9) 2_464 ?
I2 Ag4 2.9043(10) 2_474 ?
I3 Ag1 2.8584(8) 1_545 ?
I4 Ag2 2.8236(8) 1_565 ?
I4 Ag3 2.8644(11) 1_565 ?
I5 Ag3 3.1036(9) 1_565 ?
N1 C5 1.363(9) . ?
N1 C1 1.428(7) . ?
N1 C10 1.478(9) . ?
C1 C6 1.378(9) . ?
C1 C2 1.428(9) . ?
C2 C9 1.377(9) . ?
C2 C3 1.427(10) . ?
C3 C4 1.377(11) . ?
C4 C5 1.362(12) . ?
C6 C7 1.375(10) . ?
C7 C8 1.365(13) . ?
C8 C9 1.346(12) . ?
C10 C11 1.472(8) . ?
C11 C12 1.354(9) . ?
C11 C16 1.412(8) . ?
C12 C13 1.382(9) . ?
C13 C14 1.342(10) . ?
C14 C15 1.367(11) . ?
C15 C16 1.321(9) . ?

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 132.52(3) . . ?
I3 Ag1 I3 108.53(3) . 1_565 ?
I2 Ag1 I3 100.36(3) . 1_565 ?
I3 Ag1 I1 102.20(3) . . ?
I2 Ag1 I1 99.89(2) . . ?
I3 Ag1 I1 113.12(3) 1_565 . ?
I3 Ag1 Ag4 159.67(3) . 2_474 ?
I2 Ag1 Ag4 57.51(2) . 2_474 ?
I3 Ag1 Ag4 83.32(2) 1_565 2_474 ?
I1 Ag1 Ag4 57.52(2) . 2_474 ?
I4 Ag2 I4 108.88(3) . 1_545 ?
I4 Ag2 I3 109.19(3) . . ?
I4 Ag2 I3 112.00(3) 1_545 . ?
I4 Ag2 I5 118.36(3) . . ?
I4 Ag2 I5 102.71(3) 1_545 . ?
I3 Ag2 I5 105.61(3) . . ?
I4 Ag2 Ag3 57.20(2) . 1_565 ?
I4 Ag2 Ag3 119.56(3) 1_545 1_565 ?
I3 Ag2 Ag3 128.36(3) . 1_565 ?
I5 Ag2 Ag3 61.23(2) . 1_565 ?
I2 Ag3 I5 135.00(3) 2_565 . ?
I2 Ag3 I4 107.31(3) 2_565 1_545 ?
I5 Ag3 I4 104.01(3) . 1_545 ?
I2 Ag3 I5 97.59(3) 2_565 1_545 ?
I5 Ag3 I5 100.50(3) . 1_545 ?
I4 Ag3 I5 110.93(3) 1_545 1_545 ?
I2 Ag3 Ag2 110.06(3) 2_565 1_545 ?
I5 Ag3 Ag2 114.24(3) . 1_545 ?
I4 Ag3 Ag2 55.14(2) 1_545 1_545 ?
I5 Ag3 Ag2 55.85(2) 1_545 1_545 ?
I1 Ag4 I2 144.47(3) 2_565 2_575 ?
I1 Ag4 I1 105.91(3) 2_565 2_575 ?
I2 Ag4 I1 98.18(2) 2_575 2_575 ?
I1 Ag4 I5 98.46(2) 2_565 . ?
I2 Ag4 I5 98.89(3) 2_575 . ?
I1 Ag4 I5 107.17(3) 2_575 . ?
I1 Ag4 Ag1 118.53(3) 2_565 2_575 ?
I2 Ag4 Ag1 55.82(2) 2_575 2_575 ?
I1 Ag4 Ag1 56.971(19) 2_575 2_575 ?
I5 Ag4 Ag1 142.07(3) . 2_575 ?
Ag4 I1 Ag1 75.96(2) 2_464 . ?
Ag4 I1 Ag4 105.91(3) 2_464 2_474 ?
Ag1 I1 Ag4 65.51(2) . 2_474 ?
Ag3 I2 Ag1 106.79(3) 2_464 . ?
Ag3 I2 Ag4 75.25(3) 2_464 2_474 ?
Ag1 I2 Ag4 66.66(2) . 2_474 ?
Ag1 I3 Ag2 125.60(2) . . ?
Ag1 I3 Ag1 108.53(3) . 1_545 ?
Ag2 I3 Ag1 121.09(2) . 1_545 ?
Ag2 I4 Ag2 108.88(3) . 1_565 ?
Ag2 I4 Ag3 67.67(3) . 1_565 ?
Ag2 I4 Ag3 76.88(3) 1_565 1_565 ?
Ag3 I5 Ag2 75.60(3) . . ?
Ag3 I5 Ag4 77.92(2) . . ?
Ag2 I5 Ag4 119.67(3) . . ?
Ag3 I5 Ag3 100.50(3) . 1_565 ?
Ag2 I5 Ag3 62.91(2) . 1_565 ?
Ag4 I5 Ag3 70.27(2) . 1_565 ?
C5 N1 C1 121.3(6) . . ?
C5 N1 C10 117.1(5) . . ?
C1 N1 C10 121.6(5) . . ?
C6 C1 C2 122.0(5) . . ?
C6 C1 N1 120.5(6) . . ?
C2 C1 N1 117.5(5) . . ?
C9 C2 C3 123.8(7) . . ?
C9 C2 C1 117.4(6) . . ?
C3 C2 C1 118.8(6) . . ?
C4 C3 C2 120.5(7) . . ?
C5 C4 C3 120.6(7) . . ?
C4 C5 N1 121.4(7) . . ?
C7 C6 C1 115.6(6) . . ?
C8 C7 C6 124.3(8) . . ?
C9 C8 C7 119.1(7) . . ?
C8 C9 C2 121.5(8) . . ?
C11 C10 N1 112.9(5) . . ?
C12 C11 C16 113.8(5) . . ?
C12 C11 C10 123.8(5) . . ?
C16 C11 C10 122.2(6) . . ?
C11 C12 C13 123.0(6) . . ?
C14 C13 C12 119.2(7) . . ?
C13 C14 C15 121.0(7) . . ?
C16 C15 C14 118.1(7) . . ?
C15 C16 C11 124.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.571
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1440191'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 4'
_chemical_name_common            '[BQL]2[Cu5I7]'
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu5 I7, 2(C16 H14 N)'
_chemical_formula_sum            'C32 H28 Cu5 I7 N2'
_chemical_formula_weight         1646.56

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C2/c '
_symmetry_space_group_name_Hall  '-C 2yc '

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

_cell_length_a                   27.5988(8)
_cell_length_b                   10.9911(3)
_cell_length_c                   27.3011(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.089(3)
_cell_angle_gamma                90.00
_cell_volume                     7996.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7308
_cell_measurement_theta_min      3.0540
_cell_measurement_theta_max      29.0930

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6000
_exptl_absorpt_coefficient_mu    8.047
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_T_max  0.6891
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            17909
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7866
_reflns_number_gt                6298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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)+(0.0222P)²+15.3880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7866
_refine_ls_number_parameters     415
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26567(4) 1.14535(7) 0.33487(3) 0.0508(2) Uani 1 1 d . . .
Cu2 Cu 0.17681(3) 1.02997(7) 0.26781(3) 0.0518(2) Uani 1 1 d . . .
Cu3 Cu 0.23459(4) 0.83877(7) 0.23312(3) 0.0518(2) Uani 1 1 d . . .
Cu4 Cu 0.11663(4) 0.86137(9) 0.19644(3) 0.0663(3) Uani 1 1 d . . .
Cu5 Cu 0.15925(4) 0.83091(9) 0.12494(4) 0.0722(3) Uani 1 1 d . . .
I1 I 0.293661(18) 1.22106(4) 0.428731(15) 0.04726(12) Uani 1 1 d . . .
I2 I 0.252564(15) 0.90579(3) 0.329715(14) 0.03446(10) Uani 1 1 d . . .
I3 I 0.180858(15) 1.26778(3) 0.288175(15) 0.03625(10) Uani 1 1 d . . .
I4 I 0.197425(16) 1.03124(3) 0.174933(14) 0.03534(10) Uani 1 1 d . . .
I5 I 0.089375(16) 0.94094(3) 0.271946(16) 0.04013(11) Uani 1 1 d . . .
I6 I 0.167375(15) 0.65814(3) 0.221949(15) 0.03448(10) Uani 1 1 d . . .
I7 I 0.062102(18) 0.86083(4) 0.103379(17) 0.05518(13) Uani 1 1 d . . .
N1 N 0.1692(3) 0.8498(6) 0.4539(2) 0.0658(19) Uani 1 1 d . . .
N2 N 0.05495(19) 0.3082(4) 0.16603(18) 0.0377(12) Uani 1 1 d . . .
C1 C 0.1751(3) 0.8752(7) 0.5026(3) 0.0659(16) Uani 1 1 d U . .
H1 H 0.1701 0.9547 0.5119 0.079 Uiso 1 1 calc R . .
C2 C 0.1884(3) 0.7874(7) 0.5401(3) 0.0605(16) Uani 1 1 d U . .
H2 H 0.1920 0.8076 0.5739 0.073 Uiso 1 1 calc R . .
C3 C 0.1959(3) 0.6728(7) 0.5269(3) 0.0560(15) Uani 1 1 d U . .
H3 H 0.2042 0.6128 0.5517 0.067 Uiso 1 1 calc R . .
C4 C 0.1914(3) 0.6428(6) 0.4764(2) 0.0526(14) Uani 1 1 d U . .
C5 C 0.1772(3) 0.7336(6) 0.4387(3) 0.0516(13) Uani 1 1 d U . .
C6 C 0.2012(3) 0.5255(7) 0.4602(3) 0.0604(16) Uani 1 1 d U . .
H6 H 0.2099 0.4638 0.4842 0.073 Uiso 1 1 calc R . .
C7 C 0.1985(3) 0.4998(7) 0.4115(3) 0.0618(16) Uani 1 1 d U . .
H7 H 0.2066 0.4225 0.4023 0.074 Uiso 1 1 calc R . .
C8 C 0.1835(3) 0.5903(6) 0.3750(3) 0.0569(16) Uani 1 1 d U . .
H8 H 0.1805 0.5713 0.3411 0.068 Uiso 1 1 calc R . .
C9 C 0.1730(3) 0.7062(6) 0.3874(3) 0.0534(14) Uani 1 1 d U . .
H9 H 0.1633 0.7656 0.3625 0.064 Uiso 1 1 calc R . .
C10 C 0.1555(3) 0.9509(7) 0.4147(3) 0.0746(16) Uani 1 1 d U . .
H10A H 0.1862 0.9872 0.4106 0.089 Uiso 1 1 calc R . .
H10B H 0.1382 0.9151 0.3824 0.089 Uiso 1 1 calc R . .
C11 C 0.1235(3) 1.0485(7) 0.4268(3) 0.0621(15) Uani 1 1 d U . .
C12 C 0.0788(3) 1.0208(7) 0.4374(3) 0.0689(17) Uani 1 1 d U . .
H12 H 0.0689 0.9399 0.4372 0.083 Uiso 1 1 calc R . .
C13 C 0.0492(3) 1.1088(7) 0.4481(3) 0.0707(17) Uani 1 1 d U . .
H13 H 0.0194 1.0880 0.4558 0.085 Uiso 1 1 calc R . .
C14 C 0.0624(3) 1.2265(7) 0.4476(3) 0.0660(17) Uani 1 1 d U . .
H14 H 0.0419 1.2862 0.4557 0.079 Uiso 1 1 calc R . .
C15 C 0.1054(3) 1.2593(7) 0.4354(3) 0.0668(17) Uani 1 1 d U . .
H15 H 0.1129 1.3412 0.4330 0.080 Uiso 1 1 calc R . .
C16 C 0.1379(3) 1.1717(7) 0.4268(3) 0.0685(17) Uani 1 1 d U . .
H16 H 0.1686 1.1932 0.4211 0.082 Uiso 1 1 calc R . .
C17 C 0.0451(3) 0.1908(6) 0.1716(2) 0.0479(13) Uani 1 1 d U . .
H17 H 0.0684 0.1324 0.1684 0.057 Uiso 1 1 calc R . .
C18 C 0.0009(3) 0.1545(6) 0.1820(2) 0.0483(14) Uani 1 1 d U . .
H18 H -0.0055 0.0723 0.1853 0.058 Uiso 1 1 calc R . .
C19 C -0.0329(3) 0.2384(6) 0.1872(2) 0.0484(14) Uani 1 1 d U . .
H19 H -0.0629 0.2139 0.1936 0.058 Uiso 1 1 calc R . .
C20 C -0.0230(2) 0.3625(5) 0.1832(2) 0.0440(13) Uani 1 1 d U . .
C21 C 0.0216(2) 0.3989(5) 0.1716(2) 0.0421(12) Uani 1 1 d U . .
C22 C -0.0567(3) 0.4531(6) 0.1905(3) 0.0545(15) Uani 1 1 d U . .
H22 H -0.0867 0.4302 0.1975 0.065 Uiso 1 1 calc R . .
C23 C -0.0460(3) 0.5739(6) 0.1876(3) 0.0607(16) Uani 1 1 d U . .
H23 H -0.0676 0.6330 0.1941 0.073 Uiso 1 1 calc R . .
C24 C -0.0019(3) 0.6072(6) 0.1746(3) 0.0582(16) Uani 1 1 d U . .
H24 H 0.0048 0.6892 0.1711 0.070 Uiso 1 1 calc R . .
C25 C 0.0314(3) 0.5220(6) 0.1669(3) 0.0489(13) Uani 1 1 d U . .
H25 H 0.0606 0.5462 0.1586 0.059 Uiso 1 1 calc R . .
C26 C 0.1014(3) 0.3387(6) 0.1500(2) 0.0457(13) Uani 1 1 d U . .
H26A H 0.1253 0.2725 0.1592 0.055 Uiso 1 1 calc R . .
H26B H 0.1167 0.4113 0.1676 0.055 Uiso 1 1 calc R . .
C27 C 0.0893(3) 0.3594(6) 0.0938(3) 0.0468(13) Uani 1 1 d U . .
C28 C 0.0692(3) 0.2698(7) 0.0602(3) 0.0620(16) Uani 1 1 d U . .
H28 H 0.0643 0.1921 0.0715 0.074 Uiso 1 1 calc R . .
C29 C 0.0556(3) 0.2981(8) 0.0066(3) 0.0747(19) Uani 1 1 d U . .
H29 H 0.0410 0.2391 -0.0172 0.090 Uiso 1 1 calc R . .
C30 C 0.0641(3) 0.4083(8) -0.0082(3) 0.0777(19) Uani 1 1 d U . .
H30 H 0.0541 0.4264 -0.0427 0.093 Uiso 1 1 calc R . .
C31 C 0.0866(3) 0.4961(8) 0.0244(3) 0.0760(18) Uani 1 1 d U . .
H31 H 0.0938 0.5715 0.0126 0.091 Uiso 1 1 calc R . .
C32 C 0.0986(3) 0.4718(7) 0.0758(3) 0.0621(16) Uani 1 1 d U . .
H32 H 0.1132 0.5323 0.0987 0.074 Uiso 1 1 calc R . .


_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 2.6126(9) . ?
Cu1 I2 2.6566(8) . ?
Cu1 I6 2.7079(10) 4 ?
Cu1 I3 2.7131(10) . ?
Cu1 Cu3 2.8210(11) 4 ?
Cu1 Cu5 2.9109(14) 4 ?
Cu1 Cu2 2.9388(13) . ?
Cu2 I5 2.6336(10) . ?
Cu2 I3 2.6686(9) . ?
Cu2 I2 2.6927(10) . ?
Cu2 I4 2.7393(10) . ?
Cu2 Cu4 2.8816(13) . ?
Cu2 Cu3 2.9396(12) . ?
Cu3 I2 2.6574(9) . ?
Cu3 I3 2.6644(10) 4_545 ?
Cu3 I6 2.6797(9) . ?
Cu3 I4 2.6837(9) . ?
Cu3 Cu1 2.8210(11) 4_545 ?
Cu4 I5 2.5272(9) . ?
Cu4 Cu5 2.5498(13) . ?
Cu4 I7 2.5942(10) . ?
Cu4 I6 2.6320(10) . ?
Cu4 I4 3.0797(12) . ?
Cu5 I1 2.5071(10) 4_545 ?
Cu5 I7 2.6118(12) . ?
Cu5 I4 2.6593(10) . ?
Cu5 Cu1 2.9109(14) 4_545 ?
I1 Cu5 2.5071(10) 4 ?
I3 Cu3 2.6644(10) 4 ?
I6 Cu1 2.7079(10) 4_545 ?
N1 C1 1.326(9) . ?
N1 C5 1.379(8) . ?
N1 C10 1.521(9) . ?
N2 C17 1.336(7) . ?
N2 C21 1.391(8) . ?
N2 C26 1.498(8) . ?
C1 C2 1.386(10) . ?
C2 C3 1.341(9) . ?
C3 C4 1.393(9) . ?
C4 C6 1.412(10) . ?
C4 C5 1.413(9) . ?
C5 C9 1.408(9) . ?
C6 C7 1.341(10) . ?
C7 C8 1.393(9) . ?
C8 C9 1.369(9) . ?
C10 C11 1.480(10) . ?
C11 C12 1.372(11) . ?
C11 C16 1.411(10) . ?
C12 C13 1.347(10) . ?
C13 C14 1.346(10) . ?
C14 C15 1.361(10) . ?
C15 C16 1.377(10) . ?
C17 C18 1.380(9) . ?
C18 C19 1.345(9) . ?
C19 C20 1.401(8) . ?
C20 C21 1.408(8) . ?
C20 C22 1.412(9) . ?
C21 C25 1.393(8) . ?
C22 C23 1.367(9) . ?
C23 C24 1.402(10) . ?
C24 C25 1.366(9) . ?
C26 C27 1.499(9) . ?
C27 C28 1.362(9) . ?
C27 C32 1.377(9) . ?
C28 C29 1.448(10) . ?
C29 C30 1.317(11) . ?
C30 C31 1.351(11) . ?
C31 C32 1.381(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
I1 Cu1 I2 111.66(3) . . ?
I1 Cu1 I6 118.27(4) . 4 ?
I2 Cu1 I6 97.18(3) . 4 ?
I1 Cu1 I3 107.55(3) . . ?
I2 Cu1 I3 112.20(3) . . ?
I6 Cu1 I3 109.82(3) 4 . ?
I1 Cu1 Cu3 110.78(3) . 4 ?
I2 Cu1 Cu3 137.32(4) . 4 ?
I6 Cu1 Cu3 57.94(3) 4 4 ?
I3 Cu1 Cu3 57.52(3) . 4 ?
I1 Cu1 Cu5 53.66(3) . 4 ?
I2 Cu1 Cu5 142.01(4) . 4 ?
I6 Cu1 Cu5 69.79(3) 4 4 ?
I3 Cu1 Cu5 105.78(3) . 4 ?
Cu3 Cu1 Cu5 66.40(3) 4 4 ?
I1 Cu1 Cu2 137.24(4) . . ?
I2 Cu1 Cu2 57.27(2) . . ?
I6 Cu1 Cu2 104.40(3) 4 . ?
I3 Cu1 Cu2 56.18(3) . . ?
Cu3 Cu1 Cu2 93.24(3) 4 . ?
Cu5 Cu1 Cu2 159.04(4) 4 . ?
I5 Cu2 I3 110.13(3) . . ?
I5 Cu2 I2 110.80(3) . . ?
I3 Cu2 I2 112.47(3) . . ?
I5 Cu2 I4 117.07(4) . . ?
I3 Cu2 I4 100.39(3) . . ?
I2 Cu2 I4 105.62(3) . . ?
I5 Cu2 Cu4 54.32(3) . . ?
I3 Cu2 Cu4 139.13(4) . . ?
I2 Cu2 Cu4 108.37(3) . . ?
I4 Cu2 Cu4 66.39(3) . . ?
I5 Cu2 Cu1 139.37(4) . . ?
I3 Cu2 Cu1 57.63(2) . . ?
I2 Cu2 Cu1 56.09(2) . . ?
I4 Cu2 Cu1 103.52(3) . . ?
Cu4 Cu2 Cu1 159.94(4) . . ?
I5 Cu2 Cu3 109.16(3) . . ?
I3 Cu2 Cu3 140.40(4) . . ?
I2 Cu2 Cu3 56.10(3) . . ?
I4 Cu2 Cu3 56.27(2) . . ?
Cu4 Cu2 Cu3 65.67(3) . . ?
Cu1 Cu2 Cu3 94.27(4) . . ?
I2 Cu3 I3 110.48(4) . 4_545 ?
I2 Cu3 I6 105.26(3) . . ?
I3 Cu3 I6 112.20(3) 4_545 . ?
I2 Cu3 I4 108.23(3) . . ?
I3 Cu3 I4 108.85(3) 4_545 . ?
I6 Cu3 I4 111.72(4) . . ?
I2 Cu3 Cu1 146.06(4) . 4_545 ?
I3 Cu3 Cu1 59.21(3) 4_545 4_545 ?
I6 Cu3 Cu1 58.91(3) . 4_545 ?
I4 Cu3 Cu1 105.63(3) . 4_545 ?
I2 Cu3 Cu2 57.25(3) . . ?
I3 Cu3 Cu2 149.20(4) 4_545 . ?
I6 Cu3 Cu2 98.56(3) . . ?
I4 Cu3 Cu2 58.09(2) . . ?
Cu1 Cu3 Cu2 147.35(4) 4_545 . ?
I5 Cu4 Cu5 164.67(6) . . ?
I5 Cu4 I7 125.43(4) . . ?
Cu5 Cu4 I7 61.02(3) . . ?
I5 Cu4 I6 109.19(3) . . ?
Cu5 Cu4 I6 76.79(4) . . ?
I7 Cu4 I6 112.97(3) . . ?
I5 Cu4 Cu2 57.83(3) . . ?
Cu5 Cu4 Cu2 107.61(5) . . ?
I7 Cu4 Cu2 138.50(4) . . ?
I6 Cu4 Cu2 101.16(4) . . ?
I5 Cu4 I4 109.25(4) . . ?
Cu5 Cu4 I4 55.42(3) . . ?
I7 Cu4 I4 94.52(3) . . ?
I6 Cu4 I4 101.72(4) . . ?
Cu2 Cu4 I4 54.59(3) . . ?
I1 Cu5 Cu4 157.41(5) 4_545 . ?
I1 Cu5 I7 125.93(4) 4_545 . ?
Cu4 Cu5 I7 60.33(3) . . ?
I1 Cu5 I4 120.15(4) 4_545 . ?
Cu4 Cu5 I4 72.45(3) . . ?
I7 Cu5 I4 104.94(3) . . ?
I1 Cu5 Cu1 57.08(3) 4_545 4_545 ?
Cu4 Cu5 Cu1 103.20(5) . 4_545 ?
I7 Cu5 Cu1 139.59(5) . 4_545 ?
I4 Cu5 Cu1 103.81(4) . 4_545 ?
Cu5 I1 Cu1 69.27(3) 4 . ?
Cu1 I2 Cu3 108.36(3) . . ?
Cu1 I2 Cu2 66.65(3) . . ?
Cu3 I2 Cu2 66.65(3) . . ?
Cu3 I3 Cu2 103.46(3) 4 . ?
Cu3 I3 Cu1 63.27(3) 4 . ?
Cu2 I3 Cu1 66.19(3) . . ?
Cu5 I4 Cu3 71.97(3) . . ?
Cu5 I4 Cu2 108.71(3) . . ?
Cu3 I4 Cu2 65.64(3) . . ?
Cu5 I4 Cu4 52.13(3) . . ?
Cu3 I4 Cu4 66.00(3) . . ?
Cu2 I4 Cu4 59.02(3) . . ?
Cu4 I5 Cu2 67.85(3) . . ?
Cu4 I6 Cu3 72.92(3) . . ?
Cu4 I6 Cu1 106.74(3) . 4_545 ?
Cu3 I6 Cu1 63.15(3) . 4_545 ?
Cu4 I7 Cu5 58.65(3) . . ?
C1 N1 C5 120.6(6) . . ?
C1 N1 C10 119.7(6) . . ?
C5 N1 C10 119.6(6) . . ?
C17 N2 C21 121.3(5) . . ?
C17 N2 C26 117.7(5) . . ?
C21 N2 C26 120.9(5) . . ?
N1 C1 C2 122.3(7) . . ?
C3 C2 C1 119.1(7) . . ?
C2 C3 C4 120.5(7) . . ?
C3 C4 C6 123.4(7) . . ?
C3 C4 C5 119.4(7) . . ?
C6 C4 C5 117.2(6) . . ?
N1 C5 C9 121.3(6) . . ?
N1 C5 C4 118.1(6) . . ?
C9 C5 C4 120.5(7) . . ?
C7 C6 C4 122.4(7) . . ?
C6 C7 C8 119.2(7) . . ?
C9 C8 C7 122.0(7) . . ?
C8 C9 C5 118.5(7) . . ?
C11 C10 N1 115.1(6) . . ?
C12 C11 C16 118.7(7) . . ?
C12 C11 C10 120.5(8) . . ?
C16 C11 C10 120.8(8) . . ?
C13 C12 C11 121.1(8) . . ?
C14 C13 C12 120.4(9) . . ?
C13 C14 C15 120.9(8) . . ?
C14 C15 C16 120.3(8) . . ?
C15 C16 C11 118.4(8) . . ?
N2 C17 C18 121.3(6) . . ?
C19 C18 C17 119.8(6) . . ?
C18 C19 C20 120.3(6) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 C22 121.8(6) . . ?
C21 C20 C22 118.7(6) . . ?
N2 C21 C25 122.5(6) . . ?
N2 C21 C20 117.6(5) . . ?
C25 C21 C20 119.9(6) . . ?
C23 C22 C20 121.0(7) . . ?
C22 C23 C24 119.0(7) . . ?
C25 C24 C23 121.5(7) . . ?
C24 C25 C21 119.9(6) . . ?
N2 C26 C27 110.7(5) . . ?
C28 C27 C32 119.3(7) . . ?
C28 C27 C26 121.5(6) . . ?
C32 C27 C26 119.3(6) . . ?
C27 C28 C29 118.7(7) . . ?
C30 C29 C28 119.2(8) . . ?
C29 C30 C31 122.9(8) . . ?
C32 C31 C30 118.7(8) . . ?
C31 C32 C27 121.2(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         1.233
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.135
