# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1449176'
_audit_update_record             
;
2016-01-23 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu5 I7, 2(C13 H14 N)'
_chemical_formula_sum            'C26 H28 Cu5 I7 N2'
_chemical_formula_weight         1574.50

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab '

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

_cell_length_a                   11.1175(3)
_cell_length_b                   14.8652(5)
_cell_length_c                   22.9914(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3799.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3942
_cell_measurement_theta_min      2.8830
_cell_measurement_theta_max      27.0020

_exptl_crystal_description       rod
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    8.460
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2963
_exptl_absorpt_correction_T_max  0.5509
_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            12950
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6845
_reflns_number_gt                5985
_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)+(0.0185P)²+1.2334P] 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   -0.07(3)
_refine_ls_number_reflns         6845
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.28261(9) 0.25104(8) -0.09707(4) 0.0557(3) Uani 1 1 d . . .
Cu2 Cu 0.38917(9) 0.38789(8) -0.02758(4) 0.0522(3) Uani 1 1 d . . .
Cu3 Cu 0.58782(10) 0.28067(9) 0.01394(4) 0.0587(3) Uani 1 1 d . . .
Cu4 Cu 0.57642(14) 0.48787(12) 0.04769(5) 0.0924(5) Uani 1 1 d . . .
Cu5 Cu 0.60971(12) 0.38281(10) 0.13013(5) 0.0752(4) Uani 1 1 d . . .
I1 I 0.19920(5) 0.22373(5) -0.20388(2) 0.05330(16) Uani 1 1 d . . .
I2 I 0.27495(4) 0.10564(4) -0.02512(2) 0.04127(13) Uani 1 1 d . . .
I3 I 0.52058(4) 0.28346(4) -0.097885(19) 0.04079(13) Uani 1 1 d . . .
I4 I 0.15448(4) 0.38261(4) -0.04884(2) 0.04309(13) Uani 1 1 d . . .
I5 I 0.40272(4) 0.32764(4) 0.082607(19) 0.03977(13) Uani 1 1 d . . .
I6 I 0.46875(5) 0.55289(4) -0.03779(2) 0.04864(14) Uani 1 1 d . . .
I7 I 0.59755(6) 0.55953(5) 0.15093(3) 0.06245(18) Uani 1 1 d . . .
N1 N 0.0519(6) 0.4897(5) 0.1758(3) 0.0478(18) Uani 1 1 d . . .
N2 N 1.0380(6) 0.0855(6) 0.6589(3) 0.0483(19) Uani 1 1 d . . .
C1 C 0.1241(7) 0.5343(6) 0.2125(4) 0.052(2) Uani 1 1 d . . .
C2 C 0.0870(10) 0.5503(8) 0.2681(4) 0.071(3) Uani 1 1 d . . .
H2 H 0.1368 0.5825 0.2931 0.085 Uiso 1 1 calc R . .
C3 C -0.0202(10) 0.5206(8) 0.2877(4) 0.077(3) Uani 1 1 d . . .
H3 H -0.0433 0.5303 0.3261 0.092 Uiso 1 1 calc R . .
C4 C -0.0957(9) 0.4752(9) 0.2495(4) 0.081(4) Uani 1 1 d . . .
H4 H -0.1711 0.4555 0.2614 0.097 Uiso 1 1 calc R . .
C5 C -0.0568(8) 0.4603(8) 0.1942(4) 0.069(3) Uani 1 1 d . . .
H5 H -0.1060 0.4291 0.1685 0.083 Uiso 1 1 calc R . .
C6 C 0.2444(8) 0.5671(8) 0.1898(4) 0.075(3) Uani 1 1 d . . .
H6A H 0.2314 0.6104 0.1595 0.113 Uiso 1 1 calc R . .
H6B H 0.2891 0.5170 0.1746 0.113 Uiso 1 1 calc R . .
H6C H 0.2888 0.5945 0.2209 0.113 Uiso 1 1 calc R . .
C7 C 0.0830(8) 0.4756(6) 0.1127(4) 0.052(2) Uani 1 1 d . . .
H7A H 0.1651 0.4541 0.1098 0.063 Uiso 1 1 calc R . .
H7B H 0.0307 0.4297 0.0966 0.063 Uiso 1 1 calc R . .
C8 C 0.0706(7) 0.5586(7) 0.0780(4) 0.052(2) Uani 1 1 d . . .
C9 C 0.1646(8) 0.5846(7) 0.0422(4) 0.061(3) Uani 1 1 d . . .
H9 H 0.2356 0.5515 0.0422 0.074 Uiso 1 1 calc R . .
C10 C 0.1547(12) 0.6589(9) 0.0064(4) 0.082(3) Uani 1 1 d . . .
H10 H 0.2196 0.6771 -0.0162 0.099 Uiso 1 1 calc R . .
C11 C 0.0499(13) 0.7051(9) 0.0044(4) 0.083(4) Uani 1 1 d . . .
H11 H 0.0425 0.7537 -0.0208 0.100 Uiso 1 1 calc R . .
C12 C -0.0455(11) 0.6816(9) 0.0390(5) 0.089(4) Uani 1 1 d . . .
H12 H -0.1158 0.7155 0.0382 0.107 Uiso 1 1 calc R . .
C13 C -0.0367(9) 0.6050(8) 0.0764(4) 0.069(3) Uani 1 1 d . . .
H13 H -0.1017 0.5870 0.0990 0.083 Uiso 1 1 calc R . .
C14 C 1.1271(8) 0.0284(9) 0.6421(4) 0.064(3) Uani 1 1 d . . .
C15 C 1.2206(9) 0.0610(11) 0.6113(4) 0.084(4) Uani 1 1 d . . .
H15 H 1.2815 0.0229 0.5986 0.101 Uiso 1 1 calc R . .
C16 C 1.2245(10) 0.1534(10) 0.5987(5) 0.085(4) Uani 1 1 d . . .
H16 H 1.2882 0.1768 0.5773 0.102 Uiso 1 1 calc R . .
C17 C 1.1373(9) 0.2074(9) 0.6175(4) 0.074(3) Uani 1 1 d . . .
H17 H 1.1401 0.2686 0.6091 0.089 Uiso 1 1 calc R . .
C18 C 1.0441(9) 0.1734(8) 0.6489(4) 0.064(3) Uani 1 1 d . . .
H18 H 0.9849 0.2115 0.6633 0.077 Uiso 1 1 calc R . .
C19 C 1.1227(9) -0.0700(7) 0.6568(4) 0.077(3) Uani 1 1 d . . .
H19A H 1.0497 -0.0956 0.6419 0.115 Uiso 1 1 calc R . .
H19B H 1.1249 -0.0773 0.6983 0.115 Uiso 1 1 calc R . .
H19C H 1.1905 -0.0999 0.6397 0.115 Uiso 1 1 calc R . .
C20 C 0.9360(8) 0.0462(8) 0.6932(4) 0.068(3) Uani 1 1 d . . .
H20A H 0.9660 0.0258 0.7306 0.081 Uiso 1 1 calc R . .
H20B H 0.9045 -0.0057 0.6726 0.081 Uiso 1 1 calc R . .
C21 C 0.8346(8) 0.1135(8) 0.7031(3) 0.058(3) Uani 1 1 d . . .
C22 C 0.8278(9) 0.1612(9) 0.7548(4) 0.085(4) Uani 1 1 d . . .
H22 H 0.8893 0.1557 0.7820 0.102 Uiso 1 1 calc R . .
C23 C 0.7330(9) 0.2160(9) 0.7665(4) 0.084(4) Uani 1 1 d . . .
H23 H 0.7289 0.2469 0.8016 0.101 Uiso 1 1 calc R . .
C24 C 0.6433(9) 0.2250(9) 0.7259(5) 0.084(4) Uani 1 1 d . . .
H24 H 0.5769 0.2607 0.7344 0.101 Uiso 1 1 calc R . .
C25 C 0.6500(10) 0.1824(8) 0.6733(4) 0.077(3) Uani 1 1 d . . .
H25 H 0.5906 0.1914 0.6454 0.092 Uiso 1 1 calc R . .
C26 C 0.7456(9) 0.1261(8) 0.6622(4) 0.070(3) Uani 1 1 d . . .
H26 H 0.7501 0.0963 0.6267 0.084 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 2.6561(11) . ?
Cu1 I4 2.6616(13) . ?
Cu1 I3 2.6892(12) . ?
Cu1 I2 2.7231(13) . ?
Cu1 Cu2 2.8451(16) . ?
Cu1 Cu5 2.8691(19) 4_455 ?
Cu1 Cu3 2.9265(15) 4_455 ?
Cu2 I6 2.6180(14) . ?
Cu2 I4 2.6557(11) . ?
Cu2 I3 2.6752(12) . ?
Cu2 I5 2.6912(11) . ?
Cu2 Cu3 2.8860(16) . ?
Cu3 I4 2.6616(14) 4 ?
Cu3 I3 2.6779(11) . ?
Cu3 I5 2.6860(12) . ?
Cu3 I2 2.6926(13) 4 ?
Cu3 Cu1 2.9265(15) 4 ?
Cu4 Cu5 2.4836(19) . ?
Cu4 I6 2.4959(14) . ?
Cu4 I7 2.6122(15) . ?
Cu4 I2 2.6596(16) 4 ?
Cu5 I1 2.5246(14) 4 ?
Cu5 I7 2.6735(17) . ?
Cu5 I5 2.6762(14) . ?
Cu5 Cu1 2.8691(19) 4 ?
Cu5 I2 3.0386(15) 4 ?
I1 Cu5 2.5246(14) 4_455 ?
I2 Cu4 2.6596(16) 4_455 ?
I2 Cu3 2.6926(13) 4_455 ?
I2 Cu5 3.0386(15) 4_455 ?
I4 Cu3 2.6616(14) 4_455 ?
N1 C1 1.341(10) . ?
N1 C5 1.353(10) . ?
N1 C7 1.506(10) . ?
N2 C18 1.328(13) . ?
N2 C14 1.362(12) . ?
N2 C20 1.499(11) . ?
C1 C2 1.364(12) . ?
C1 C6 1.516(12) . ?
C2 C3 1.349(13) . ?
C3 C4 1.389(13) . ?
C4 C5 1.361(12) . ?
C7 C8 1.475(12) . ?
C8 C13 1.379(12) . ?
C8 C9 1.385(11) . ?
C9 C10 1.382(13) . ?
C10 C11 1.353(15) . ?
C11 C12 1.371(15) . ?
C12 C13 1.429(15) . ?
C14 C15 1.347(14) . ?
C14 C19 1.501(15) . ?
C15 C16 1.405(17) . ?
C16 C17 1.331(15) . ?
C17 C18 1.361(12) . ?
C20 C21 1.525(13) . ?
C21 C26 1.378(11) . ?
C21 C22 1.386(13) . ?
C22 C23 1.359(15) . ?
C23 C24 1.371(13) . ?
C24 C25 1.367(13) . ?
C25 C26 1.377(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Cu1 I4 108.10(4) . . ?
I1 Cu1 I3 111.37(4) . . ?
I4 Cu1 I3 113.44(5) . . ?
I1 Cu1 I2 115.43(5) . . ?
I4 Cu1 I2 108.26(4) . . ?
I3 Cu1 I2 100.21(4) . . ?
I1 Cu1 Cu2 140.70(6) . . ?
I4 Cu1 Cu2 57.55(3) . . ?
I3 Cu1 Cu2 57.73(3) . . ?
I2 Cu1 Cu2 103.85(4) . . ?
I1 Cu1 Cu5 54.21(3) . 4_455 ?
I4 Cu1 Cu5 105.16(5) . 4_455 ?
I3 Cu1 Cu5 141.40(5) . 4_455 ?
I2 Cu1 Cu5 65.76(4) . 4_455 ?
Cu2 Cu1 Cu5 157.46(5) . 4_455 ?
I1 Cu1 Cu3 108.71(4) . 4_455 ?
I4 Cu1 Cu3 56.65(4) . 4_455 ?
I3 Cu1 Cu3 139.59(4) . 4_455 ?
I2 Cu1 Cu3 56.79(3) . 4_455 ?
Cu2 Cu1 Cu3 93.24(4) . 4_455 ?
Cu5 Cu1 Cu3 64.25(4) 4_455 4_455 ?
I6 Cu2 I4 110.07(5) . . ?
I6 Cu2 I3 107.76(4) . . ?
I4 Cu2 I3 114.09(4) . . ?
I6 Cu2 I5 112.16(4) . . ?
I4 Cu2 I5 102.61(4) . . ?
I3 Cu2 I5 110.19(4) . . ?
I6 Cu2 Cu1 139.49(5) . . ?
I4 Cu2 Cu1 57.75(3) . . ?
I3 Cu2 Cu1 58.21(3) . . ?
I5 Cu2 Cu1 108.30(5) . . ?
I6 Cu2 Cu3 106.77(4) . . ?
I4 Cu2 Cu3 142.79(6) . . ?
I3 Cu2 Cu3 57.42(3) . . ?
I5 Cu2 Cu3 57.45(3) . . ?
Cu1 Cu2 Cu3 96.29(5) . . ?
I4 Cu3 I3 112.41(5) 4 . ?
I4 Cu3 I5 105.86(4) 4 . ?
I3 Cu3 I5 110.26(4) . . ?
I4 Cu3 I2 109.18(4) 4 4 ?
I3 Cu3 I2 107.31(4) . 4 ?
I5 Cu3 I2 111.88(5) . 4 ?
I4 Cu3 Cu2 144.73(5) 4 . ?
I3 Cu3 Cu2 57.33(3) . . ?
I5 Cu3 Cu2 57.63(3) . . ?
I2 Cu3 Cu2 106.03(5) 4 . ?
I4 Cu3 Cu1 56.65(3) 4 4 ?
I3 Cu3 Cu1 146.73(5) . 4 ?
I5 Cu3 Cu1 103.00(4) . 4 ?
I2 Cu3 Cu1 57.80(3) 4 4 ?
Cu2 Cu3 Cu1 150.60(6) . 4 ?
Cu5 Cu4 I6 156.33(9) . . ?
Cu5 Cu4 I7 63.23(5) . . ?
I6 Cu4 I7 126.92(7) . . ?
Cu5 Cu4 I2 72.33(5) . 4 ?
I6 Cu4 I2 116.54(5) . 4 ?
I7 Cu4 I2 108.41(5) . 4 ?
Cu4 Cu5 I1 164.97(7) . 4 ?
Cu4 Cu5 I7 60.73(5) . . ?
I1 Cu5 I7 121.08(5) 4 . ?
Cu4 Cu5 I5 75.70(5) . . ?
I1 Cu5 I5 114.89(6) 4 . ?
I7 Cu5 I5 109.31(5) . . ?
Cu4 Cu5 Cu1 109.50(6) . 4 ?
I1 Cu5 Cu1 58.59(4) 4 4 ?
I7 Cu5 Cu1 139.70(6) . 4 ?
I5 Cu5 Cu1 104.80(5) . 4 ?
Cu4 Cu5 I2 56.51(4) . 4 ?
I1 Cu5 I2 109.32(5) 4 4 ?
I7 Cu5 I2 96.73(5) . 4 ?
I5 Cu5 I2 102.29(4) . 4 ?
Cu1 Cu5 I2 54.81(4) 4 4 ?
Cu5 I1 Cu1 67.20(4) 4_455 . ?
Cu4 I2 Cu3 72.87(5) 4_455 4_455 ?
Cu4 I2 Cu1 108.80(4) 4_455 . ?
Cu3 I2 Cu1 65.42(4) 4_455 . ?
Cu4 I2 Cu5 51.15(4) 4_455 4_455 ?
Cu3 I2 Cu5 64.74(4) 4_455 4_455 ?
Cu1 I2 Cu5 59.43(4) . 4_455 ?
Cu2 I3 Cu3 65.25(4) . . ?
Cu2 I3 Cu1 64.06(3) . . ?
Cu3 I3 Cu1 105.38(3) . . ?
Cu2 I4 Cu1 64.70(4) . . ?
Cu2 I4 Cu3 104.18(4) . 4_455 ?
Cu1 I4 Cu3 66.70(4) . 4_455 ?
Cu5 I5 Cu3 70.17(4) . . ?
Cu5 I5 Cu2 109.30(4) . . ?
Cu3 I5 Cu2 64.92(3) . . ?
Cu4 I6 Cu2 74.26(5) . . ?
Cu4 I7 Cu5 56.04(5) . . ?
C1 N1 C5 119.8(7) . . ?
C1 N1 C7 122.6(7) . . ?
C5 N1 C7 117.5(7) . . ?
C18 N2 C14 121.8(9) . . ?
C18 N2 C20 120.9(9) . . ?
C14 N2 C20 117.2(9) . . ?
N1 C1 C2 119.7(9) . . ?
N1 C1 C6 118.0(8) . . ?
C2 C1 C6 122.2(9) . . ?
C3 C2 C1 121.5(10) . . ?
C2 C3 C4 118.8(9) . . ?
C5 C4 C3 118.5(10) . . ?
N1 C5 C4 121.6(9) . . ?
C8 C7 N1 112.5(7) . . ?
C13 C8 C9 119.8(10) . . ?
C13 C8 C7 120.9(9) . . ?
C9 C8 C7 119.0(8) . . ?
C10 C9 C8 121.1(10) . . ?
C11 C10 C9 119.7(11) . . ?
C10 C11 C12 121.1(12) . . ?
C11 C12 C13 119.9(11) . . ?
C8 C13 C12 118.3(10) . . ?
C15 C14 N2 119.1(12) . . ?
C15 C14 C19 119.6(11) . . ?
N2 C14 C19 121.3(10) . . ?
C14 C15 C16 119.0(12) . . ?
C17 C16 C15 120.1(11) . . ?
C16 C17 C18 120.1(12) . . ?
N2 C18 C17 119.8(11) . . ?
N2 C20 C21 112.4(9) . . ?
C26 C21 C22 118.4(10) . . ?
C26 C21 C20 121.2(9) . . ?
C22 C21 C20 120.3(8) . . ?
C23 C22 C21 121.2(9) . . ?
C22 C23 C24 119.2(10) . . ?
C25 C24 C23 121.1(10) . . ?
C24 C25 C26 119.2(9) . . ?
C25 C26 C21 120.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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 1449177'
_audit_update_record             
;
2016-01-23 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu5 I7, 2(C13 H14 N)'
_chemical_formula_sum            'C26 H28 Cu5 I7 N2'
_chemical_formula_weight         1574.50

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   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   14.0832(3)
_cell_length_b                   10.6623(2)
_cell_length_c                   25.2274(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.572(2)
_cell_angle_gamma                90.00
_cell_volume                     3723.81(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6130
_cell_measurement_theta_min      3.0890
_cell_measurement_theta_max      28.2130

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    8.633
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3056
_exptl_absorpt_correction_T_max  0.7240
_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            18438
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7314
_reflns_number_gt                5939
_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)+(0.0211P)²+24.5597P] 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         7314
_refine_ls_number_parameters     363
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.101
_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 0.65118(10) 0.87270(16) 0.38130(6) 0.0829(5) Uani 1 1 d . . .
Cu2 Cu 0.61896(9) 0.69615(11) 0.28722(5) 0.0544(3) Uani 1 1 d . . .
Cu3 Cu 0.62377(9) 0.58779(11) 0.17811(5) 0.0548(3) Uani 1 1 d . . .
Cu4 Cu 0.66991(10) 0.41853(15) 0.09911(6) 0.0766(4) Uani 1 1 d . . .
Cu5 Cu 0.74917(9) 0.39304(11) 0.22426(5) 0.0565(3) Uani 1 1 d . . .
I1 I 0.80167(4) 0.70132(5) 0.34518(2) 0.03898(13) Uani 1 1 d . . .
I2 I 0.49055(4) 0.76898(6) 0.34620(3) 0.04850(16) Uani 1 1 d . . .
I3 I 0.60565(4) 0.83158(5) 0.19747(2) 0.03678(13) Uani 1 1 d . . .
I4 I 0.59369(4) 0.45446(5) 0.26371(2) 0.04002(14) Uani 1 1 d . . .
I5 I 0.50798(4) 0.52256(5) 0.08996(2) 0.04347(14) Uani 1 1 d . . .
I6 I 0.81814(4) 0.58195(5) 0.17188(2) 0.03591(13) Uani 1 1 d . . .
I7 I 0.76324(5) 0.39698(7) 0.01906(3) 0.06314(19) Uani 1 1 d . . .
N1 N 0.6903(7) 0.9041(9) 0.0372(4) 0.077(3) Uani 1 1 d D . .
N2 N 0.3213(5) 1.0365(6) 0.2164(3) 0.0420(17) Uani 1 1 d . . .
C1 C 0.6077(16) 1.1171(18) -0.0708(8) 0.187(9) Uani 1 1 d DU . .
H1A H 0.6697 1.1343 -0.0798 0.281 Uiso 1 1 calc R . .
H1B H 0.5874 1.1877 -0.0520 0.281 Uiso 1 1 calc R . .
H1C H 0.5615 1.1023 -0.1032 0.281 Uiso 1 1 calc R . .
C2 C 0.6143(9) 1.0085(13) -0.0371(5) 0.096(4) Uani 1 1 d DU . .
C3 C 0.6869(8) 1.0083(10) 0.0070(4) 0.064(3) Uani 1 1 d DU . .
H3 H 0.7302 1.0743 0.0153 0.077 Uiso 1 1 calc R . .
C4 C 0.5436(10) 0.9223(13) -0.0536(6) 0.099(4) Uani 1 1 d DU . .
H4 H 0.4954 0.9293 -0.0841 0.119 Uiso 1 1 calc R . .
C5 C 0.5549(11) 0.8246(15) -0.0186(6) 0.114(5) Uani 1 1 d DU . .
H5 H 0.5101 0.7600 -0.0259 0.137 Uiso 1 1 calc R . .
C6 C 0.6248(10) 0.8105(14) 0.0264(6) 0.107(5) Uani 1 1 d DU . .
H6 H 0.6272 0.7401 0.0483 0.128 Uiso 1 1 calc R . .
C7 C 0.7690(9) 0.8876(10) 0.0843(4) 0.072(3) Uani 1 1 d . . .
H7A H 0.7776 0.9641 0.1054 0.086 Uiso 1 1 calc R . .
H7B H 0.7527 0.8206 0.1071 0.086 Uiso 1 1 calc R . .
C8 C 0.8580(7) 0.8570(8) 0.0656(3) 0.050(2) Uani 1 1 d DU . .
C9 C 0.9370(8) 0.9360(12) 0.0746(5) 0.081(3) Uani 1 1 d DU . .
H9 H 0.9306 1.0086 0.0941 0.097 Uiso 1 1 calc R . .
C10 C 1.0251(11) 0.9196(14) 0.0581(6) 0.110(5) Uani 1 1 d DU . .
H10 H 1.0759 0.9767 0.0646 0.132 Uiso 1 1 calc R . .
C11 C 1.0276(12) 0.8093(15) 0.0311(6) 0.118(5) Uani 1 1 d DU . .
H11 H 1.0837 0.7912 0.0181 0.141 Uiso 1 1 calc R . .
C12 C 0.9568(10) 0.7252(13) 0.0217(5) 0.097(4) Uani 1 1 d DU . .
H12 H 0.9649 0.6510 0.0037 0.117 Uiso 1 1 calc R . .
C13 C 0.8702(9) 0.7497(10) 0.0391(4) 0.073(3) Uani 1 1 d DU . .
H13 H 0.8203 0.6914 0.0325 0.088 Uiso 1 1 calc R . .
C14 C 0.2638(8) 1.2761(11) 0.1069(4) 0.072(3) Uani 1 1 d . . .
H14A H 0.2321 1.2207 0.0792 0.108 Uiso 1 1 calc R . .
H14B H 0.3078 1.3292 0.0923 0.108 Uiso 1 1 calc R . .
H14C H 0.2166 1.3268 0.1198 0.108 Uiso 1 1 calc R . .
C15 C 0.3188(7) 1.2003(8) 0.1527(4) 0.045(2) Uani 1 1 d . . .
C16 C 0.2732(6) 1.1080(8) 0.1775(4) 0.044(2) Uani 1 1 d . . .
H16 H 0.2071 1.0958 0.1666 0.053 Uiso 1 1 calc R . .
C17 C 0.4176(7) 1.2131(8) 0.1700(4) 0.048(2) Uani 1 1 d . . .
H17 H 0.4513 1.2726 0.1539 0.057 Uiso 1 1 calc R . .
C18 C 0.4658(7) 1.1400(8) 0.2102(4) 0.048(2) Uani 1 1 d . . .
H18 H 0.5318 1.1508 0.2219 0.057 Uiso 1 1 calc R . .
C19 C 0.4167(7) 1.0494(8) 0.2336(4) 0.047(2) Uani 1 1 d . . .
H19 H 0.4493 0.9982 0.2608 0.057 Uiso 1 1 calc R . .
C20 C 0.2680(7) 0.9394(9) 0.2420(4) 0.055(2) Uani 1 1 d . . .
H20A H 0.2112 0.9771 0.2521 0.066 Uiso 1 1 calc R . .
H20B H 0.3091 0.9091 0.2747 0.066 Uiso 1 1 calc R . .
C21 C 0.2378(6) 0.8312(8) 0.2051(3) 0.043(2) Uani 1 1 d . . .
C22 C 0.1401(7) 0.7985(9) 0.1896(4) 0.054(2) Uani 1 1 d . . .
H22 H 0.0932 0.8458 0.2020 0.065 Uiso 1 1 calc R . .
C23 C 0.1133(8) 0.6994(11) 0.1570(4) 0.066(3) Uani 1 1 d . . .
H23 H 0.0483 0.6779 0.1482 0.079 Uiso 1 1 calc R . .
C24 C 0.1795(10) 0.6304(10) 0.1367(4) 0.071(3) Uani 1 1 d . . .
H24 H 0.1599 0.5647 0.1130 0.085 Uiso 1 1 calc R . .
C25 C 0.2763(9) 0.6594(9) 0.1518(5) 0.072(3) Uani 1 1 d . . .
H25 H 0.3224 0.6125 0.1384 0.086 Uiso 1 1 calc R . .
C26 C 0.3047(7) 0.7581(10) 0.1867(4) 0.063(3) Uani 1 1 d . . .
H26 H 0.3702 0.7750 0.1978 0.075 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 Cu4 2.5248(19) 2_655 ?
Cu1 I2 2.5278(14) . ?
Cu1 I7 2.5936(16) 2_655 ?
Cu1 I6 2.6789(16) 2_655 ?
Cu1 Cu2 2.998(2) . ?
Cu1 I1 3.0609(19) . ?
Cu2 I4 2.6536(13) . ?
Cu2 I2 2.6598(13) . ?
Cu2 I3 2.6628(13) . ?
Cu2 I1 2.7169(13) . ?
Cu2 Cu5 2.8526(17) 2_655 ?
Cu2 Cu3 2.9974(17) . ?
Cu3 I5 2.5995(13) . ?
Cu3 I3 2.6657(12) . ?
Cu3 I4 2.6832(13) . ?
Cu3 I6 2.7713(14) . ?
Cu3 Cu5 2.8341(17) . ?
Cu3 Cu4 2.8506(19) . ?
Cu4 I5 2.5081(14) . ?
Cu4 Cu1 2.5248(19) 2_645 ?
Cu4 I7 2.6140(15) . ?
Cu4 I1 2.7004(16) 2_645 ?
Cu4 I6 3.0590(17) . ?
Cu5 I4 2.6484(13) . ?
Cu5 I3 2.6509(13) 2_645 ?
Cu5 I6 2.6865(13) . ?
Cu5 I1 2.7018(13) 2_645 ?
Cu5 Cu2 2.8526(17) 2_645 ?
I1 Cu4 2.7004(16) 2_655 ?
I1 Cu5 2.7018(13) 2_655 ?
I3 Cu5 2.6509(13) 2_655 ?
I6 Cu1 2.6789(16) 2_645 ?
I7 Cu1 2.5936(16) 2_645 ?
N1 C3 1.343(11) . ?
N1 C6 1.353(13) . ?
N1 C7 1.480(14) . ?
N2 C16 1.326(11) . ?
N2 C19 1.340(11) . ?
N2 C20 1.495(10) . ?
C1 C2 1.431(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.362(13) . ?
C2 C3 1.365(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.455(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.352(11) . ?
C8 C9 1.381(12) . ?
C9 C10 1.391(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.329(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(13) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.503(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.386(12) . ?
C15 C16 1.386(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.496(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.367(12) . ?
C21 C22 1.404(12) . ?
C22 C23 1.351(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(15) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
Cu4 Cu1 I2 161.82(9) 2_655 . ?
Cu4 Cu1 I7 61.41(5) 2_655 2_655 ?
I2 Cu1 I7 127.59(6) . 2_655 ?
Cu4 Cu1 I6 71.94(5) 2_655 2_655 ?
I2 Cu1 I6 113.90(6) . 2_655 ?
I7 Cu1 I6 108.26(6) 2_655 2_655 ?
Cu4 Cu1 Cu2 106.09(7) 2_655 . ?
I2 Cu1 Cu2 56.78(4) . . ?
I7 Cu1 Cu2 143.70(7) 2_655 . ?
I6 Cu1 Cu2 98.13(5) 2_655 . ?
Cu4 Cu1 I1 56.85(5) 2_655 . ?
I2 Cu1 I1 104.99(6) . . ?
I7 Cu1 I1 97.13(5) 2_655 . ?
I6 Cu1 I1 99.44(5) 2_655 . ?
Cu2 Cu1 I1 53.27(4) . . ?
I4 Cu2 I2 109.36(4) . . ?
I4 Cu2 I3 110.55(5) . . ?
I2 Cu2 I3 111.61(5) . . ?
I4 Cu2 I1 102.41(4) . . ?
I2 Cu2 I1 111.53(5) . . ?
I3 Cu2 I1 111.01(4) . . ?
I4 Cu2 Cu5 139.03(5) . 2_655 ?
I2 Cu2 Cu5 111.35(5) . 2_655 ?
I3 Cu2 Cu5 57.33(4) . 2_655 ?
I1 Cu2 Cu5 57.98(4) . 2_655 ?
I4 Cu2 Cu3 56.30(3) . . ?
I2 Cu2 Cu3 139.33(5) . . ?
I3 Cu2 Cu3 55.82(3) . . ?
I1 Cu2 Cu3 108.87(5) . . ?
Cu5 Cu2 Cu3 93.76(5) 2_655 . ?
I4 Cu2 Cu1 141.38(5) . . ?
I2 Cu2 Cu1 52.66(4) . . ?
I3 Cu2 Cu1 108.02(5) . . ?
I1 Cu2 Cu1 64.55(4) . . ?
Cu5 Cu2 Cu1 67.13(4) 2_655 . ?
Cu3 Cu2 Cu1 160.63(6) . . ?
I5 Cu3 I3 110.58(5) . . ?
I5 Cu3 I4 112.33(5) . . ?
I3 Cu3 I4 109.55(4) . . ?
I5 Cu3 I6 114.62(5) . . ?
I3 Cu3 I6 99.27(4) . . ?
I4 Cu3 I6 109.70(4) . . ?
I5 Cu3 Cu5 113.65(5) . . ?
I3 Cu3 Cu5 135.45(5) . . ?
I4 Cu3 Cu5 57.29(4) . . ?
I6 Cu3 Cu5 57.26(4) . . ?
I5 Cu3 Cu4 54.56(4) . . ?
I3 Cu3 Cu4 141.92(6) . . ?
I4 Cu3 Cu4 108.49(5) . . ?
I6 Cu3 Cu4 65.91(4) . . ?
Cu5 Cu3 Cu4 67.57(5) . . ?
I5 Cu3 Cu2 140.57(6) . . ?
I3 Cu3 Cu2 55.72(3) . . ?
I4 Cu3 Cu2 55.36(3) . . ?
I6 Cu3 Cu2 104.46(5) . . ?
Cu5 Cu3 Cu2 91.29(5) . . ?
Cu4 Cu3 Cu2 158.83(6) . . ?
I5 Cu4 Cu1 164.04(8) . 2_645 ?
I5 Cu4 I7 123.05(6) . . ?
Cu1 Cu4 I7 60.59(5) 2_645 . ?
I5 Cu4 I1 118.21(6) . 2_645 ?
Cu1 Cu4 I1 71.63(6) 2_645 2_645 ?
I7 Cu4 I1 106.21(5) . 2_645 ?
I5 Cu4 Cu3 57.61(4) . . ?
Cu1 Cu4 Cu3 109.45(7) 2_645 . ?
I7 Cu4 Cu3 143.82(7) . . ?
I1 Cu4 Cu3 102.13(5) 2_645 . ?
I5 Cu4 I6 108.19(5) . . ?
Cu1 Cu4 I6 56.37(5) 2_645 . ?
I7 Cu4 I6 97.42(5) . . ?
I1 Cu4 I6 99.01(5) 2_645 . ?
Cu3 Cu4 I6 55.80(4) . . ?
I4 Cu5 I3 111.04(5) . 2_645 ?
I4 Cu5 I6 113.45(5) . . ?
I3 Cu5 I6 104.63(4) 2_645 . ?
I4 Cu5 I1 106.96(4) . 2_645 ?
I3 Cu5 I1 111.86(4) 2_645 2_645 ?
I6 Cu5 I1 108.97(5) . 2_645 ?
I4 Cu5 Cu3 58.49(4) . . ?
I3 Cu5 Cu3 145.53(6) 2_645 . ?
I6 Cu5 Cu3 60.19(4) . . ?
I1 Cu5 Cu3 102.53(5) 2_645 . ?
I4 Cu5 Cu2 144.96(5) . 2_645 ?
I3 Cu5 Cu2 57.73(4) 2_645 2_645 ?
I6 Cu5 Cu2 101.59(5) . 2_645 ?
I1 Cu5 Cu2 58.49(4) 2_645 2_645 ?
Cu3 Cu5 Cu2 149.97(6) . 2_645 ?
Cu4 I1 Cu5 71.63(4) 2_655 2_655 ?
Cu4 I1 Cu2 109.44(4) 2_655 . ?
Cu5 I1 Cu2 63.53(4) 2_655 . ?
Cu4 I1 Cu1 51.52(4) 2_655 . ?
Cu5 I1 Cu1 68.02(4) 2_655 . ?
Cu2 I1 Cu1 62.18(4) . . ?
Cu1 I2 Cu2 70.55(5) . . ?
Cu5 I3 Cu2 64.94(4) 2_655 . ?
Cu5 I3 Cu3 106.91(4) 2_655 . ?
Cu2 I3 Cu3 68.46(4) . . ?
Cu5 I4 Cu2 103.76(4) . . ?
Cu5 I4 Cu3 64.22(4) . . ?
Cu2 I4 Cu3 68.34(4) . . ?
Cu4 I5 Cu3 67.82(5) . . ?
Cu1 I6 Cu5 74.22(5) 2_645 . ?
Cu1 I6 Cu3 107.39(4) 2_645 . ?
Cu5 I6 Cu3 62.54(4) . . ?
Cu1 I6 Cu4 51.69(4) 2_645 . ?
Cu5 I6 Cu4 66.40(4) . . ?
Cu3 I6 Cu4 58.29(4) . . ?
Cu1 I7 Cu4 58.00(5) 2_645 . ?
C3 N1 C6 122.9(12) . . ?
C3 N1 C7 119.9(9) . . ?
C6 N1 C7 117.2(11) . . ?
C16 N2 C19 121.7(8) . . ?
C16 N2 C20 119.3(8) . . ?
C19 N2 C20 118.9(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 C3 130.2(14) . . ?
C4 C2 C1 113.5(15) . . ?
C3 C2 C1 116.3(14) . . ?
N1 C3 C2 114.0(12) . . ?
N1 C3 H3 123.0 . . ?
C2 C3 H3 123.0 . . ?
C5 C4 C2 109.0(14) . . ?
C5 C4 H4 125.5 . . ?
C2 C4 H4 125.5 . . ?
C4 C5 C6 127.3(16) . . ?
C4 C5 H5 116.3 . . ?
C6 C5 H5 116.3 . . ?
N1 C6 C5 116.6(15) . . ?
N1 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C8 C7 N1 109.1(8) . . ?
C8 C7 H7A 109.9 . . ?
N1 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 115.2(10) . . ?
C13 C8 C7 123.1(10) . . ?
C9 C8 C7 121.7(9) . . ?
C8 C9 C10 127.6(13) . . ?
C8 C9 H9 116.2 . . ?
C10 C9 H9 116.2 . . ?
C11 C10 C9 111.4(15) . . ?
C11 C10 H10 124.3 . . ?
C9 C10 H10 124.3 . . ?
C12 C11 C10 125.8(16) . . ?
C12 C11 H11 117.1 . . ?
C10 C11 H11 117.1 . . ?
C11 C12 C13 119.2(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 120.8(12) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 116.7(8) . . ?
C17 C15 C14 122.4(9) . . ?
C16 C15 C14 120.9(9) . . ?
N2 C16 C15 121.7(8) . . ?
N2 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C15 120.9(9) . . ?
C18 C17 H17 119.5 . . ?
C15 C17 H17 119.5 . . ?
C17 C18 C19 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N2 C19 C18 118.9(8) . . ?
N2 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N2 C20 C21 111.8(7) . . ?
N2 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C26 C21 C22 117.8(9) . . ?
C26 C21 C20 121.1(9) . . ?
C22 C21 C20 121.1(8) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.2(10) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.1(10) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.0(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.8(10) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1449178'
_audit_update_record             
;
2016-01-23 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H14 Cu4 I5 N'
_chemical_formula_sum            'C13 H14 Cu4 I5 N O0'
_chemical_formula_weight         1072.91

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 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn '

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

_cell_length_a                   13.6325(3)
_cell_length_b                   10.78869(19)
_cell_length_c                   15.0331(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.237(2)
_cell_angle_gamma                90.00
_cell_volume                     2143.11(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4589
_cell_measurement_theta_min      2.9820
_cell_measurement_theta_max      28.2710

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    11.114
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2396
_exptl_absorpt_correction_T_max  0.3052
_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     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            8669
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4215
_reflns_number_gt                3564
_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)+(0.0332P)²+1.3252P] 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         4215
_refine_ls_number_parameters     209
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.053
_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
Cu1 Cu 0.15197(7) 0.74649(8) 0.61743(7) 0.0496(3) Uani 1 1 d . . .
Cu2 Cu 0.27577(7) 0.82940(8) 0.79376(7) 0.0482(3) Uani 1 1 d . . .
Cu3 Cu 0.27579(7) 0.57249(8) 0.74271(7) 0.0488(3) Uani 1 1 d . . .
Cu4 Cu 0.42295(7) 0.50800(9) 0.92653(7) 0.0490(3) Uani 1 1 d . . .
I1 I 0.07665(3) 0.83074(4) 0.44890(3) 0.03474(12) Uani 1 1 d . . .
I2 I 0.07563(3) 0.89041(4) 0.73255(3) 0.03306(12) Uani 1 1 d . . .
I3 I 0.35306(3) 0.75132(4) 0.65603(3) 0.03220(12) Uani 1 1 d . . .
I4 I 0.39956(3) 1.00980(4) 0.86907(3) 0.03314(12) Uani 1 1 d . . .
I5 I 0.26224(3) 0.64583(4) 0.90714(3) 0.03168(12) Uani 1 1 d . . .
N1 N 0.8208(4) 0.4177(5) 0.8002(4) 0.0338(13) Uani 1 1 d . . .
C1 C 0.9963(5) 0.7067(6) 0.9542(5) 0.0425(18) Uani 1 1 d . . .
H1A H 1.0516 0.6711 0.9991 0.064 Uiso 1 1 calc R . .
H1B H 0.9549 0.7548 0.9845 0.064 Uiso 1 1 calc R . .
H1C H 1.0223 0.7593 0.9138 0.064 Uiso 1 1 calc R . .
C2 C 0.9342(5) 0.6056(6) 0.8999(5) 0.0335(15) Uani 1 1 d . . .
C3 C 0.9669(5) 0.5403(6) 0.8333(5) 0.0393(17) Uani 1 1 d . . .
H3 H 1.0293 0.5597 0.8222 0.047 Uiso 1 1 calc R . .
C4 C 0.9099(5) 0.4478(6) 0.7833(5) 0.0378(17) Uani 1 1 d . . .
H4 H 0.9328 0.4063 0.7381 0.045 Uiso 1 1 calc R . .
C5 C 0.7862(6) 0.4781(6) 0.8643(5) 0.0404(17) Uani 1 1 d . . .
H5 H 0.7239 0.4564 0.8747 0.048 Uiso 1 1 calc R . .
C6 C 0.8412(5) 0.5708(6) 0.9143(5) 0.0367(16) Uani 1 1 d . . .
H6 H 0.8163 0.6114 0.9587 0.044 Uiso 1 1 calc R . .
C7 C 0.7618(6) 0.3083(6) 0.7519(5) 0.0418(18) Uani 1 1 d . . .
H7A H 0.7840 0.2888 0.6970 0.050 Uiso 1 1 calc R . .
H7B H 0.6903 0.3286 0.7338 0.050 Uiso 1 1 calc R . .
C8 C 0.7782(5) 0.1974(6) 0.8156(5) 0.0334(16) Uani 1 1 d . . .
C9 C 0.7077(7) 0.1669(7) 0.8631(5) 0.051(2) Uani 1 1 d . . .
H9 H 0.6468 0.2101 0.8526 0.061 Uiso 1 1 calc R . .
C10 C 0.7273(8) 0.0719(8) 0.9265(6) 0.067(3) Uani 1 1 d U . .
H10 H 0.6799 0.0509 0.9591 0.080 Uiso 1 1 calc R . .
C11 C 0.8172(9) 0.0088(8) 0.9411(6) 0.069(3) Uani 1 1 d U . .
H11 H 0.8310 -0.0537 0.9850 0.083 Uiso 1 1 calc R . .
C12 C 0.8872(7) 0.0358(7) 0.8921(6) 0.061(2) Uani 1 1 d U . .
H12 H 0.9468 -0.0096 0.9011 0.073 Uiso 1 1 calc R . .
C13 C 0.8677(6) 0.1308(6) 0.8299(6) 0.0445(19) Uani 1 1 d . . .
H13 H 0.9150 0.1508 0.7969 0.053 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 2.6495(11) . ?
Cu1 I3 2.6592(11) . ?
Cu1 I4 2.6694(10) 2_546 ?
Cu1 I2 2.7157(11) . ?
Cu1 Cu3 2.8907(13) . ?
Cu1 Cu2 2.9111(14) . ?
Cu1 Cu4 3.0180(13) 2_556 ?
Cu2 I4 2.6415(10) . ?
Cu2 I5 2.6488(10) . ?
Cu2 I3 2.6796(11) . ?
Cu2 Cu3 2.7356(12) 2_556 ?
Cu2 I2 2.7367(11) . ?
Cu2 Cu3 2.8760(13) . ?
Cu3 I5 2.6448(11) . ?
Cu3 I4 2.6495(10) 2_546 ?
Cu3 I3 2.6842(10) . ?
Cu3 Cu2 2.7356(12) 2_546 ?
Cu3 I2 2.7801(11) 2_546 ?
Cu4 I5 2.6042(10) . ?
Cu4 Cu4 2.6532(18) 3_667 ?
Cu4 I1 2.6756(11) 2_546 ?
Cu4 I1 2.6802(10) 4_676 ?
Cu4 I2 2.7114(11) 2_546 ?
Cu4 Cu1 3.0180(13) 2_546 ?
I1 Cu4 2.6756(11) 2_556 ?
I1 Cu4 2.6802(10) 4_575 ?
I2 Cu4 2.7114(11) 2_556 ?
I2 Cu3 2.7801(11) 2_556 ?
I4 Cu3 2.6495(10) 2_556 ?
I4 Cu1 2.6694(10) 2_556 ?
N1 C4 1.340(9) . ?
N1 C5 1.342(9) . ?
N1 C7 1.511(8) . ?
C1 C2 1.495(9) . ?
C2 C3 1.385(10) . ?
C2 C6 1.388(9) . ?
C3 C4 1.370(9) . ?
C5 C6 1.360(9) . ?
C7 C8 1.514(9) . ?
C8 C9 1.371(10) . ?
C8 C13 1.387(10) . ?
C9 C10 1.380(12) . ?
C10 C11 1.372(13) . ?
C11 C12 1.372(14) . ?
C12 C13 1.369(11) . ?

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 I3 109.77(4) . . ?
I1 Cu1 I4 110.70(4) . 2_546 ?
I3 Cu1 I4 106.18(3) . 2_546 ?
I1 Cu1 I2 107.10(3) . . ?
I3 Cu1 I2 112.69(4) . . ?
I4 Cu1 I2 110.44(4) 2_546 . ?
I1 Cu1 Cu3 150.77(5) . . ?
I3 Cu1 Cu3 57.67(3) . . ?
I4 Cu1 Cu3 56.75(3) 2_546 . ?
I2 Cu1 Cu3 102.12(4) . . ?
I1 Cu1 Cu2 140.07(4) . . ?
I3 Cu1 Cu2 57.29(3) . . ?
I4 Cu1 Cu2 109.22(4) 2_546 . ?
I2 Cu1 Cu2 58.08(3) . . ?
Cu3 Cu1 Cu2 59.43(3) . . ?
I1 Cu1 Cu4 55.89(3) . 2_556 ?
I3 Cu1 Cu4 107.74(4) . 2_556 ?
I4 Cu1 Cu4 146.07(4) 2_546 2_556 ?
I2 Cu1 Cu4 56.15(3) . 2_556 ?
Cu3 Cu1 Cu4 149.51(4) . 2_556 ?
Cu2 Cu1 Cu4 90.08(4) . 2_556 ?
I4 Cu2 I5 114.42(4) . . ?
I4 Cu2 I3 103.40(4) . . ?
I5 Cu2 I3 111.41(3) . . ?
I4 Cu2 Cu3 59.01(3) . 2_556 ?
I5 Cu2 Cu3 142.25(5) . 2_556 ?
I3 Cu2 Cu3 106.08(4) . 2_556 ?
I4 Cu2 I2 116.48(4) . . ?
I5 Cu2 I2 100.06(4) . . ?
I3 Cu2 I2 111.39(4) . . ?
Cu3 Cu2 I2 61.07(3) 2_556 . ?
I4 Cu2 Cu3 141.49(4) . . ?
I5 Cu2 Cu3 57.02(3) . . ?
I3 Cu2 Cu3 57.65(3) . . ?
Cu3 Cu2 Cu3 152.54(4) 2_556 . ?
I2 Cu2 Cu3 101.98(4) . . ?
I4 Cu2 Cu1 141.52(4) . . ?
I5 Cu2 Cu1 103.86(4) . . ?
I3 Cu2 Cu1 56.62(3) . . ?
Cu3 Cu2 Cu1 92.82(4) 2_556 . ?
I2 Cu2 Cu1 57.38(3) . . ?
Cu3 Cu2 Cu1 59.93(3) . . ?
I5 Cu3 I4 114.18(4) . 2_546 ?
I5 Cu3 I3 111.39(3) . . ?
I4 Cu3 I3 106.03(4) 2_546 . ?
I5 Cu3 Cu2 113.61(4) . 2_546 ?
I4 Cu3 Cu2 58.72(3) 2_546 2_546 ?
I3 Cu3 Cu2 134.75(5) . 2_546 ?
I5 Cu3 I2 107.60(4) . 2_546 ?
I4 Cu3 I2 114.74(3) 2_546 2_546 ?
I3 Cu3 I2 102.29(4) . 2_546 ?
Cu2 Cu3 I2 59.49(3) 2_546 2_546 ?
I5 Cu3 Cu2 57.16(3) . . ?
I4 Cu3 Cu2 110.85(4) 2_546 . ?
I3 Cu3 Cu2 57.50(3) . . ?
Cu2 Cu3 Cu2 163.85(4) 2_546 . ?
I2 Cu3 Cu2 133.88(4) 2_546 . ?
I5 Cu3 Cu1 104.53(4) . . ?
I4 Cu3 Cu1 57.41(3) 2_546 . ?
I3 Cu3 Cu1 56.83(3) . . ?
Cu2 Cu3 Cu1 114.33(4) 2_546 . ?
I2 Cu3 Cu1 146.67(5) 2_546 . ?
Cu2 Cu3 Cu1 60.64(3) . . ?
I5 Cu4 Cu4 127.04(6) . 3_667 ?
I5 Cu4 I1 110.08(4) . 2_546 ?
Cu4 Cu4 I1 60.39(4) 3_667 2_546 ?
I5 Cu4 I1 104.69(3) . 4_676 ?
Cu4 Cu4 I1 60.22(4) 3_667 4_676 ?
I1 Cu4 I1 120.61(3) 2_546 4_676 ?
I5 Cu4 I2 110.90(3) . 2_546 ?
Cu4 Cu4 I2 121.87(6) 3_667 2_546 ?
I1 Cu4 I2 106.48(3) 2_546 2_546 ?
I1 Cu4 I2 103.85(4) 4_676 2_546 ?
I5 Cu4 Cu1 106.21(4) . 2_546 ?
Cu4 Cu4 Cu1 106.11(5) 3_667 2_546 ?
I1 Cu4 Cu1 55.07(3) 2_546 2_546 ?
I1 Cu4 Cu1 147.82(4) 4_676 2_546 ?
I2 Cu4 Cu1 56.28(3) 2_546 2_546 ?
Cu1 I1 Cu4 69.05(3) . 2_556 ?
Cu1 I1 Cu4 116.73(4) . 4_575 ?
Cu4 I1 Cu4 59.39(3) 2_556 4_575 ?
Cu4 I2 Cu1 67.57(3) 2_556 . ?
Cu4 I2 Cu2 100.74(3) 2_556 . ?
Cu1 I2 Cu2 64.54(3) . . ?
Cu4 I2 Cu3 67.94(3) 2_556 2_556 ?
Cu1 I2 Cu3 96.23(3) . 2_556 ?
Cu2 I2 Cu3 59.45(3) . 2_556 ?
Cu1 I3 Cu2 66.09(3) . . ?
Cu1 I3 Cu3 65.50(3) . . ?
Cu2 I3 Cu3 64.85(3) . . ?
Cu2 I4 Cu3 62.27(3) . 2_556 ?
Cu2 I4 Cu1 125.81(3) . 2_556 ?
Cu3 I4 Cu1 65.84(3) 2_556 2_556 ?
Cu4 I5 Cu3 71.56(3) . . ?
Cu4 I5 Cu2 108.01(4) . . ?
Cu3 I5 Cu2 65.82(3) . . ?
C4 N1 C5 120.9(6) . . ?
C4 N1 C7 119.9(6) . . ?
C5 N1 C7 119.0(6) . . ?
C3 C2 C6 116.3(6) . . ?
C3 C2 C1 121.7(7) . . ?
C6 C2 C1 121.9(7) . . ?
C4 C3 C2 121.8(7) . . ?
N1 C4 C3 119.4(6) . . ?
N1 C5 C6 120.7(7) . . ?
C5 C6 C2 120.9(7) . . ?
N1 C7 C8 109.6(5) . . ?
C9 C8 C13 119.9(7) . . ?
C9 C8 C7 120.3(7) . . ?
C13 C8 C7 119.7(7) . . ?
C8 C9 C10 119.7(8) . . ?
C11 C10 C9 119.6(9) . . ?
C12 C11 C10 121.4(9) . . ?
C13 C12 C11 118.8(9) . . ?
C12 C13 C8 120.6(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         1.280
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.175
