# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_C26N4H32Cu11Br15
_database_code_depnum_ccdc_archive 'CCDC 1528361'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
#================================================  


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26N4H32Cu11Br15
_chemical_formula_sum            'C26 H32 Br15 Cu11 N4'
_chemical_formula_weight         2298.15

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   19.9166(13)
_cell_length_b                   24.7493(17)
_cell_length_c                   10.2572(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5056.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9021
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4240
_exptl_absorpt_coefficient_mu    16.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2435
_exptl_absorpt_correction_T_max  0.2907
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28843
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5787
_reflns_number_gt                5003
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0898P)²+46.6579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         5787
_refine_ls_number_parameters     263
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_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 0.02116(11) 0.32963(8) 1.0816(2) 0.0643(5) Uani 1 1 d . . .
Cu2 Cu -0.00930(11) 0.26752(9) 0.8707(2) 0.0720(6) Uani 1 1 d . . .
Cu3 Cu -0.14101(13) 0.33470(8) 0.8676(2) 0.0774(7) Uani 1 1 d . . .
Cu4 Cu 0.10914(10) 0.25443(9) 1.1863(2) 0.0677(5) Uani 1 1 d . . .
Cu5 Cu -0.04522(14) 0.42018(19) 0.8202(5) 0.1370(15) Uani 1 1 d . . .
Cu6 Cu -0.0374(5) 0.4918(2) 0.9094(8) 0.135(3) Uani 0.50 1 d P . .
Br8 Br 0.10916(6) 0.27640(4) 0.94379(11) 0.0386(2) Uani 1 1 d . . .
Br7 Br -0.02971(5) 0.33369(4) 0.68344(11) 0.0381(2) Uani 1 1 d . . .
Br6 Br -0.16036(5) 0.43364(4) 0.90091(12) 0.0387(2) Uani 1 1 d . . .
Br5 Br -0.09301(6) 0.29004(5) 1.05995(11) 0.0402(3) Uani 1 1 d . . .
Br4 Br 0.04993(6) 0.32488(5) 1.31876(11) 0.0434(3) Uani 1 1 d . . .
Br3 Br 0.0063(8) 0.4956(8) 0.66843(19) 0.0331(15) Uani 0.50 1 d P . .
Br2 Br -0.21986(6) 0.27826(6) 0.74760(14) 0.0535(3) Uani 1 1 d . . .
Br1 Br 0.03996(7) 0.42337(5) 1.01030(14) 0.0534(3) Uani 1 1 d . . .
N2 N 0.1701(7) 0.6404(4) 0.4630(13) 0.058(3) Uani 1 1 d . . .
H2 H 0.1841 0.6711 0.4913 0.070 Uiso 1 1 calc . . .
C8 C 0.2540(6) 0.4203(5) 0.1619(13) 0.044(3) Uani 1 1 d . . .
C13 C 0.2039(6) 0.4640(5) 0.1922(15) 0.050(3) Uani 1 1 d . . .
H13A H 0.1764 0.4705 0.1157 0.060 Uiso 1 1 calc R . .
H13B H 0.2278 0.4972 0.2116 0.060 Uiso 1 1 calc R . .
C3 C 0.1271(6) 0.5431(5) 0.3801(13) 0.048(3) Uani 1 1 d . . .
C12 C 0.1578(7) 0.4499(6) 0.3085(18) 0.064(4) Uani 1 1 d . . .
H12A H 0.1394 0.4141 0.2946 0.077 Uiso 1 1 calc R . .
H12B H 0.1849 0.4486 0.3870 0.077 Uiso 1 1 calc R . .
C9 C 0.3157(8) 0.4200(5) 0.2225(16) 0.057(3) Uani 1 1 d . . .
H9 H 0.3267 0.4470 0.2817 0.068 Uiso 1 1 calc . . .
C11 C 0.1002(7) 0.4889(6) 0.331(2) 0.066(4) Uani 1 1 d . . .
H11A H 0.0692 0.4738 0.3940 0.079 Uiso 1 1 calc R . .
H11B H 0.0759 0.4943 0.2496 0.079 Uiso 1 1 calc R . .
C4 C 0.1553(8) 0.5493(5) 0.4974(14) 0.055(3) Uani 1 1 d . . .
H4 H 0.1610 0.5190 0.5499 0.066 Uiso 1 1 calc . . .
C5 C 0.1749(8) 0.5958(6) 0.5408(14) 0.055(3) Uani 1 1 d . . .
H5 H 0.1922 0.5988 0.6246 0.066 Uiso 1 1 calc . . .
N1 N 0.3428(8) 0.3409(6) 0.1176(17) 0.076(4) Uani 1 1 d . . .
H1 H 0.3721 0.3165 0.1002 0.092 Uiso 1 1 calc . . .
C10 C 0.3606(8) 0.3802(7) 0.196(3) 0.085(6) Uani 1 1 d . . .
H10 H 0.4033 0.3808 0.2325 0.102 Uiso 1 1 calc . . .
C7 C 0.2353(7) 0.3764(6) 0.0836(13) 0.058(4) Uani 1 1 d . . .
H7 H 0.1925 0.3750 0.0475 0.070 Uiso 1 1 calc . . .
C6 C 0.2798(8) 0.3361(5) 0.0606(17) 0.061(4) Uani 1 1 d . . .
H6 H 0.2686 0.3066 0.0091 0.073 Uiso 1 1 calc . . .
C1 C 0.1436(11) 0.6369(7) 0.3429(17) 0.076(5) Uani 1 1 d . . .
H1A H 0.1408 0.6675 0.2904 0.091 Uiso 1 1 calc . . .
C2 C 0.1213(10) 0.5895(8) 0.2993(15) 0.070(4) Uani 1 1 d . . .
H2A H 0.1021 0.5868 0.2169 0.083 Uiso 1 1 calc . . .


_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 Br1 2.461(2) . ?
Cu1 Br5 2.486(2) . ?
Cu1 Br4 2.502(2) . ?
Cu1 Br8 2.609(2) . ?
Cu1 Cu2 2.723(3) . ?
Cu1 Cu4 2.772(3) . ?
Cu2 Br4 2.484(2) 6_554 ?
Cu2 Br8 2.485(3) . ?
Cu2 Br7 2.557(3) . ?
Cu2 Br5 2.619(3) . ?
Cu2 Cu4 2.798(3) 6_554 ?
Cu3 Br2 2.436(2) . ?
Cu3 Br5 2.455(2) . ?
Cu3 Br6 2.502(2) . ?
Cu3 Cu5 2.890(4) . ?
Cu3 Br7 2.913(3) . ?
Cu3 Cu4 2.955(3) 6_554 ?
Cu4 Br2 2.432(2) 6 ?
Cu4 Br4 2.506(2) . ?
Cu4 Br8 2.546(2) . ?
Cu4 Br7 2.694(2) 6 ?
Cu4 Cu2 2.798(3) 6 ?
Cu4 Cu3 2.955(3) 6 ?
Cu5 Cu6 2.002(8) . ?
Cu5 Br6 2.461(3) . ?
Cu5 Br7 2.578(5) . ?
Cu5 Br1 2.586(4) . ?
Cu5 Br3 2.639(18) . ?
Cu5 Br3 2.714(19) 2_565 ?
Cu5 Cu6 2.878(8) 2_565 ?
Cu6 Cu6 1.542(18) 2_565 ?
Cu6 Br1 2.340(7) 2_565 ?
Cu6 Br1 2.513(7) . ?
Cu6 Br3 2.567(10) 2_565 ?
Cu6 Br3 2.622(10) . ?
Cu6 Br6 2.843(8) . ?
Cu6 Cu5 2.878(8) 2_565 ?
Br7 Cu4 2.694(2) 6_554 ?
Br4 Cu2 2.484(2) 6 ?
Br3 Br3 0.33(2) 2_565 ?
Br3 Cu6 2.567(10) 2_565 ?
Br3 Cu5 2.714(19) 2_565 ?
Br2 Cu4 2.432(2) 6_554 ?
Br1 Cu6 2.340(7) 2_565 ?
N2 C1 1.34(2) . ?
N2 C5 1.366(19) . ?
N2 H2 0.8600 . ?
C8 C9 1.38(2) . ?
C8 C7 1.401(19) . ?
C8 C13 1.504(17) . ?
C13 C12 1.55(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 C4 1.34(2) . ?
C3 C2 1.42(2) . ?
C3 C11 1.531(19) . ?
C12 C11 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 C5 1.29(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N1 C10 1.31(3) . ?
N1 C6 1.39(2) . ?
N1 H1 0.8600 . ?
C10 H10 0.9300 . ?
C7 C6 1.35(2) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C1 C2 1.33(2) . ?
C1 H1A 0.9300 . ?
C2 H2A 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
Br1 Cu1 Br5 118.96(9) . . ?
Br1 Cu1 Br4 107.36(9) . . ?
Br5 Cu1 Br4 106.14(8) . . ?
Br1 Cu1 Br8 102.28(8) . . ?
Br5 Cu1 Br8 111.53(9) . . ?
Br4 Cu1 Br8 110.44(9) . . ?
Br1 Cu1 Cu2 109.26(9) . . ?
Br5 Cu1 Cu2 60.17(7) . . ?
Br4 Cu1 Cu2 142.86(10) . . ?
Br8 Cu1 Cu2 55.52(7) . . ?
Br1 Cu1 Cu4 130.67(10) . . ?
Br5 Cu1 Cu4 110.37(9) . . ?
Br4 Cu1 Cu4 56.45(7) . . ?
Br8 Cu1 Cu4 56.37(7) . . ?
Cu2 Cu1 Cu4 93.98(9) . . ?
Br4 Cu2 Br8 117.10(10) 6_554 . ?
Br4 Cu2 Br7 112.14(9) 6_554 . ?
Br8 Cu2 Br7 108.72(9) . . ?
Br4 Cu2 Br5 98.48(9) 6_554 . ?
Br8 Cu2 Br5 111.21(9) . . ?
Br7 Cu2 Br5 108.62(9) . . ?
Br4 Cu2 Cu1 139.72(11) 6_554 . ?
Br8 Cu2 Cu1 59.92(7) . . ?
Br7 Cu2 Cu1 105.71(9) . . ?
Br5 Cu2 Cu1 55.43(7) . . ?
Br4 Cu2 Cu4 56.26(7) 6_554 6_554 ?
Br8 Cu2 Cu4 153.62(11) . 6_554 ?
Br7 Cu2 Cu4 60.23(7) . 6_554 ?
Br5 Cu2 Cu4 95.17(9) . 6_554 ?
Cu1 Cu2 Cu4 143.64(11) . 6_554 ?
Br2 Cu3 Br5 113.52(10) . . ?
Br2 Cu3 Br6 122.06(10) . . ?
Br5 Cu3 Br6 113.01(9) . . ?
Br2 Cu3 Cu5 139.49(14) . . ?
Br5 Cu3 Cu5 101.99(12) . . ?
Br6 Cu3 Cu5 53.72(9) . . ?
Br2 Cu3 Br7 99.09(9) . . ?
Br5 Cu3 Br7 102.77(9) . . ?
Br6 Cu3 Br7 102.36(9) . . ?
Cu5 Cu3 Br7 52.75(10) . . ?
Br2 Cu3 Cu4 52.56(7) . 6_554 ?
Br5 Cu3 Cu4 94.94(8) . 6_554 ?
Br6 Cu3 Cu4 148.17(12) . 6_554 ?
Cu5 Cu3 Cu4 107.38(13) . 6_554 ?
Br7 Cu3 Cu4 54.67(7) . 6_554 ?
Br2 Cu4 Br4 121.20(10) 6 . ?
Br2 Cu4 Br8 108.89(9) 6 . ?
Br4 Cu4 Br8 112.42(8) . . ?
Br2 Cu4 Br7 105.42(9) 6 6 ?
Br4 Cu4 Br7 107.03(8) . 6 ?
Br8 Cu4 Br7 99.36(8) . 6 ?
Br2 Cu4 Cu1 153.73(11) 6 . ?
Br4 Cu4 Cu1 56.31(7) . . ?
Br8 Cu4 Cu1 58.57(7) . . ?
Br7 Cu4 Cu1 99.68(8) 6 . ?
Br2 Cu4 Cu2 113.89(10) 6 6 ?
Br4 Cu4 Cu2 55.52(7) . 6 ?
Br8 Cu4 Cu2 134.60(10) . 6 ?
Br7 Cu4 Cu2 55.45(7) 6 6 ?
Cu1 Cu4 Cu2 86.72(8) . 6 ?
Br2 Cu4 Cu3 52.69(7) 6 6 ?
Br4 Cu4 Cu3 106.21(9) . 6 ?
Br8 Cu4 Cu3 140.77(10) . 6 ?
Br7 Cu4 Cu3 61.87(8) 6 6 ?
Cu1 Cu4 Cu3 151.73(10) . 6 ?
Cu2 Cu4 Cu3 65.29(8) 6 6 ?
Cu6 Cu5 Br6 78.4(3) . . ?
Cu6 Cu5 Br7 167.2(3) . . ?
Br6 Cu5 Br7 114.03(14) . . ?
Cu6 Cu5 Br1 65.0(3) . . ?
Br6 Cu5 Br1 110.71(18) . . ?
Br7 Cu5 Br1 110.93(16) . . ?
Cu6 Cu5 Br3 67.2(4) . . ?
Br6 Cu5 Br3 117.7(3) . . ?
Br7 Cu5 Br3 102.7(3) . . ?
Br1 Cu5 Br3 99.7(3) . . ?
Cu6 Cu5 Br3 63.9(3) . 2_565 ?
Br6 Cu5 Br3 110.8(3) . 2_565 ?
Br7 Cu5 Br3 106.9(3) . 2_565 ?
Br1 Cu5 Br3 102.8(3) . 2_565 ?
Br3 Cu5 Br3 6.9(5) . 2_565 ?
Cu6 Cu5 Cu6 30.7(4) . 2_565 ?
Br6 Cu5 Cu6 108.9(2) . 2_565 ?
Br7 Cu5 Cu6 137.1(2) . 2_565 ?
Br1 Cu5 Cu6 50.38(17) . 2_565 ?
Br3 Cu5 Cu6 55.2(3) . 2_565 ?
Br3 Cu5 Cu6 55.8(3) 2_565 2_565 ?
Cu6 Cu5 Cu3 128.6(3) . . ?
Br6 Cu5 Cu3 55.06(8) . . ?
Br7 Cu5 Cu3 64.08(11) . . ?
Br1 Cu5 Cu3 109.18(17) . . ?
Br3 Cu5 Cu3 150.9(4) . . ?
Br3 Cu5 Cu3 147.9(4) 2_565 . ?
Cu6 Cu5 Cu3 151.4(2) 2_565 . ?
Cu6 Cu6 Cu5 107.9(6) 2_565 . ?
Cu6 Cu6 Br1 77.7(4) 2_565 2_565 ?
Cu5 Cu6 Br1 174.2(5) . 2_565 ?
Cu6 Cu6 Br1 65.5(4) 2_565 . ?
Cu5 Cu6 Br1 68.8(2) . . ?
Br1 Cu6 Br1 115.9(3) 2_565 . ?
Cu6 Cu6 Br3 74.7(5) 2_565 2_565 ?
Cu5 Cu6 Br3 71.7(5) . 2_565 ?
Br1 Cu6 Br3 108.8(5) 2_565 2_565 ?
Br1 Cu6 Br3 109.3(4) . 2_565 ?
Cu6 Cu6 Br3 70.8(5) 2_565 . ?
Cu5 Cu6 Br3 68.1(5) . . ?
Br1 Cu6 Br3 113.1(5) 2_565 . ?
Br1 Cu6 Br3 102.1(4) . . ?
Br3 Cu6 Br3 7.2(4) 2_565 . ?
Cu6 Cu6 Br6 164.6(6) 2_565 . ?
Cu5 Cu6 Br6 58.0(2) . . ?
Br1 Cu6 Br6 116.7(3) 2_565 . ?
Br1 Cu6 Br6 101.5(2) . . ?
Br3 Cu6 Br6 103.8(5) 2_565 . ?
Br3 Cu6 Br6 106.0(5) . . ?
Cu6 Cu6 Cu5 41.4(3) 2_565 2_565 ?
Cu5 Cu6 Cu5 124.7(4) . 2_565 ?
Br1 Cu6 Cu5 58.32(18) 2_565 2_565 ?
Br1 Cu6 Cu5 106.9(3) . 2_565 ?
Br3 Cu6 Cu5 57.7(5) 2_565 2_565 ?
Br3 Cu6 Cu5 58.9(5) . 2_565 ?
Br6 Cu6 Cu5 150.0(3) . 2_565 ?
Cu2 Br8 Cu4 106.00(9) . . ?
Cu2 Br8 Cu1 64.56(7) . . ?
Cu4 Br8 Cu1 65.06(7) . . ?
Cu2 Br7 Cu5 98.17(13) . . ?
Cu2 Br7 Cu4 64.33(7) . 6_554 ?
Cu5 Br7 Cu4 126.58(10) . 6_554 ?
Cu2 Br7 Cu3 68.85(7) . . ?
Cu5 Br7 Cu3 63.18(9) . . ?
Cu4 Br7 Cu3 63.46(6) 6_554 . ?
Cu5 Br6 Cu3 71.22(13) . . ?
Cu5 Br6 Cu6 43.61(18) . . ?
Cu3 Br6 Cu6 111.55(16) . . ?
Cu3 Br5 Cu1 104.51(9) . . ?
Cu3 Br5 Cu2 75.41(9) . . ?
Cu1 Br5 Cu2 64.40(7) . . ?
Cu2 Br4 Cu1 100.20(8) 6 . ?
Cu2 Br4 Cu4 68.22(8) 6 . ?
Cu1 Br4 Cu4 67.24(7) . . ?
Br3 Br3 Cu6 96(2) 2_565 2_565 ?
Br3 Br3 Cu6 77(2) 2_565 . ?
Cu6 Br3 Cu6 34.6(4) 2_565 . ?
Br3 Br3 Cu5 100(6) 2_565 . ?
Cu6 Br3 Cu5 67.1(3) 2_565 . ?
Cu6 Br3 Cu5 44.7(3) . . ?
Br3 Br3 Cu5 74(6) 2_565 2_565 ?
Cu6 Br3 Cu5 44.4(3) 2_565 2_565 ?
Cu6 Br3 Cu5 65.3(3) . 2_565 ?
Cu5 Br3 Cu5 108.4(2) . 2_565 ?
Cu4 Br2 Cu3 74.75(9) 6_554 . ?
Cu6 Br1 Cu1 166.7(2) 2_565 . ?
Cu6 Br1 Cu6 36.8(4) 2_565 . ?
Cu1 Br1 Cu6 131.67(19) . . ?
Cu6 Br1 Cu5 71.3(2) 2_565 . ?
Cu1 Br1 Cu5 95.48(12) . . ?
Cu6 Br1 Cu5 46.2(2) . . ?
C1 N2 C5 120.8(13) . . ?
C1 N2 H2 119.6 . . ?
C5 N2 H2 119.6 . . ?
C9 C8 C7 119.4(12) . . ?
C9 C8 C13 120.2(12) . . ?
C7 C8 C13 120.0(12) . . ?
C8 C13 C12 113.0(11) . . ?
C8 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C8 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C4 C3 C2 117.8(14) . . ?
C4 C3 C11 123.1(14) . . ?
C2 C3 C11 119.1(14) . . ?
C11 C12 C13 114.9(14) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C10 C9 C8 120.1(14) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C12 C11 C3 110.0(11) . . ?
C12 C11 H11A 109.7 . . ?
C3 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C3 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C5 C4 C3 122.6(13) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 N2 119.8(13) . . ?
C4 C5 H5 120.1 . . ?
N2 C5 H5 120.1 . . ?
C10 N1 C6 124.5(13) . . ?
C10 N1 H1 117.8 . . ?
C6 N1 H1 117.8 . . ?
N1 C10 C9 118.9(16) . . ?
N1 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C6 C7 C8 119.9(13) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C6 N1 117.0(14) . . ?
C7 C6 H6 121.5 . . ?
N1 C6 H6 121.5 . . ?
C2 C1 N2 119.7(15) . . ?
C2 C1 H1A 120.1 . . ?
N2 C1 H1A 120.1 . . ?
C1 C2 C3 119.3(15) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.809
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.197
####################################################################### 
# 
# 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_C26H34Cu4I8N4O
_database_code_depnum_ccdc_archive 'CCDC 1528362'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
#================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H34Cu4I8N4O
_chemical_formula_sum            'C26 H34 Cu4 I8 N4 O'
_chemical_formula_weight         1687.93

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'
O O 0.0106 0.0060 '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

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                   14.7211(8)
_cell_length_b                   18.6474(11)
_cell_length_c                   29.9786(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4940(10)
_cell_angle_gamma                90.00
_cell_volume                     8226.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6128
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4705
_exptl_absorpt_correction_T_max  0.5304
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47342
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.62
_reflns_number_total             9504
_reflns_number_gt                8427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0316P)²+44.3667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         9504
_refine_ls_number_parameters     394
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.024
_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 0.40072(5) -0.00531(4) 0.36141(2) 0.04974(15) Uani 1 1 d . . .
Cu2 Cu 0.38999(5) 0.12982(4) 0.41204(2) 0.05069(16) Uani 1 1 d . . .
Cu3 Cu 0.25014(4) 0.03315(5) 0.41400(3) 0.0633(2) Uani 1 1 d . . .
Cu4 Cu 0.09818(6) 0.06618(6) 0.37988(3) 0.0840(3) Uani 1 1 d . . .
I1 I 0.46134(2) 0.116980(16) 0.331282(10) 0.03829(7) Uani 1 1 d . . .
I2 I 0.401795(19) -0.003847(15) 0.450908(9) 0.03413(7) Uani 1 1 d . . .
I3 I 0.228559(19) -0.026820(16) 0.328898(9) 0.03618(7) Uani 1 1 d . . .
I4 I 0.46580(2) 0.221452(17) 0.467084(11) 0.04196(8) Uani 1 1 d . . .
I5 I 0.09995(2) -0.01512(2) 0.449855(11) 0.05372(10) Uani 1 1 d . . .
I6 I 0.50597(2) -0.113334(18) 0.336921(12) 0.04626(8) Uani 1 1 d . . .
I7 I 0.21424(2) 0.177254(16) 0.405105(11) 0.04184(8) Uani 1 1 d . . .
I8 I -0.02722(2) 0.116020(19) 0.330717(12) 0.04721(8) Uani 1 1 d . . .
N1 N 0.8081(3) -0.1384(2) 0.45795(16) 0.0497(10) Uani 1 1 d . . .
H1N H 0.8286 -0.1769 0.4703 0.060 Uiso 1 1 calc . . .
C3 C 0.7782(3) 0.1874(3) 0.44895(14) 0.0402(10) Uani 1 1 d . . .
C8 C 0.7431(3) -0.0167(2) 0.41682(15) 0.0364(9) Uani 1 1 d . . .
C13 C 0.7149(3) 0.1298(2) 0.46466(16) 0.0390(10) Uani 1 1 d . . .
H13A H 0.6753 0.1499 0.4868 0.047 Uiso 1 1 calc R . .
H13B H 0.7503 0.0919 0.4788 0.047 Uiso 1 1 calc R . .
N4 N -0.7264(4) 0.4167(3) 0.30408(18) 0.0640(14) Uani 1 1 d . . .
H4N H -0.7773 0.4361 0.2962 0.077 Uiso 1 1 calc . . .
C21 C -0.5642(3) 0.3555(3) 0.32983(15) 0.0402(10) Uani 1 1 d . . .
C7 C 0.8347(3) -0.0314(3) 0.41995(17) 0.0429(11) Uani 1 1 d . . .
H7 H 0.8759 0.0007 0.4080 0.052 Uiso 1 1 calc . . .
C25 C -0.4192(3) 0.2977(3) 0.30596(15) 0.0374(9) Uani 1 1 d . . .
H25A H -0.4538 0.2630 0.2884 0.045 Uiso 1 1 calc R . .
H25B H -0.4049 0.3378 0.2868 0.045 Uiso 1 1 calc R . .
C12 C 0.6564(3) 0.0978(3) 0.42640(17) 0.0409(10) Uani 1 1 d . . .
H12A H 0.6074 0.0704 0.4391 0.049 Uiso 1 1 calc R . .
H12B H 0.6292 0.1368 0.4093 0.049 Uiso 1 1 calc R . .
C9 C 0.6848(3) -0.0658(3) 0.43641(19) 0.0484(12) Uani 1 1 d . . .
H9 H 0.6225 -0.0574 0.4355 0.058 Uiso 1 1 calc . . .
C16 C -0.2699(3) 0.2393(2) 0.28738(15) 0.0363(9) Uani 1 1 d . . .
C10 C 0.7184(4) -0.1260(3) 0.4568(2) 0.0553(14) Uani 1 1 d . . .
H10 H 0.6791 -0.1583 0.4700 0.066 Uiso 1 1 calc . . .
C11 C 0.7072(4) 0.0496(3) 0.39490(16) 0.0446(11) Uani 1 1 d . . .
H11A H 0.6667 0.0362 0.3703 0.053 Uiso 1 1 calc R . .
H11B H 0.7574 0.0762 0.3827 0.053 Uiso 1 1 calc R . .
C26 C -0.4764(3) 0.3240(3) 0.34479(15) 0.0404(10) Uani 1 1 d . . .
H26A H -0.4878 0.2840 0.3646 0.049 Uiso 1 1 calc R . .
H26B H -0.4420 0.3597 0.3616 0.049 Uiso 1 1 calc R . .
C22 C -0.6467(4) 0.3227(3) 0.33900(19) 0.0486(12) Uani 1 1 d . . .
H22 H -0.6475 0.2792 0.3541 0.058 Uiso 1 1 calc . . .
C17 C -0.1913(3) 0.2773(3) 0.27868(18) 0.0478(12) Uani 1 1 d . . .
H17 H -0.1769 0.3186 0.2947 0.057 Uiso 1 1 calc . . .
C4 C 0.7437(4) 0.2548(3) 0.43856(17) 0.0563(15) Uani 1 1 d . . .
H4 H 0.6822 0.2638 0.4421 0.068 Uiso 1 1 calc . . .
C6 C 0.8662(3) -0.0925(3) 0.44038(18) 0.0461(11) Uani 1 1 d . . .
H6 H 0.9282 -0.1019 0.4420 0.055 Uiso 1 1 calc . . .
C24 C -0.3318(3) 0.2633(3) 0.32346(15) 0.0415(10) Uani 1 1 d . . .
H24A H -0.2996 0.2975 0.3425 0.050 Uiso 1 1 calc R . .
H24B H -0.3470 0.2223 0.3417 0.050 Uiso 1 1 calc R . .
C20 C -0.5670(4) 0.4207(3) 0.30712(18) 0.0517(12) Uani 1 1 d . . .
H20 H -0.5133 0.4443 0.3007 0.062 Uiso 1 1 calc . . .
C23 C -0.7265(4) 0.3546(4) 0.3257(2) 0.0622(16) Uani 1 1 d . . .
H23 H -0.7815 0.3326 0.3319 0.075 Uiso 1 1 calc . . .
N3 N -0.1581(4) 0.1956(4) 0.22276(17) 0.0707(16) Uani 1 1 d . . .
H3 H -0.1221 0.1811 0.2025 0.085 Uiso 1 1 calc . . .
N2 N 0.8858(7) 0.2931(5) 0.41784(18) 0.106(3) Uani 1 1 d . . .
H2N H 0.9198 0.3261 0.4072 0.127 Uiso 1 1 calc . . .
C15 C -0.2908(4) 0.1802(3) 0.2618(2) 0.0625(16) Uani 1 1 d . . .
H15 H -0.3436 0.1544 0.2667 0.075 Uiso 1 1 calc . . .
C18 C -0.1356(4) 0.2534(4) 0.2464(2) 0.0646(17) Uani 1 1 d . . .
H18 H -0.0818 0.2776 0.2408 0.078 Uiso 1 1 calc . . .
C2 C 0.8698(4) 0.1752(4) 0.4444(2) 0.0623(16) Uani 1 1 d . . .
H2 H 0.8952 0.1311 0.4522 0.075 Uiso 1 1 calc . . .
C19 C -0.6486(5) 0.4499(3) 0.2942(2) 0.0624(16) Uani 1 1 d . . .
H19 H -0.6503 0.4930 0.2786 0.075 Uiso 1 1 calc . . .
C5 C 0.7982(7) 0.3077(4) 0.4233(2) 0.091(3) Uani 1 1 d . . .
H5 H 0.7749 0.3530 0.4168 0.110 Uiso 1 1 calc . . .
C14 C -0.2337(6) 0.1596(4) 0.2293(3) 0.080(2) Uani 1 1 d . . .
H14 H -0.2480 0.1200 0.2116 0.096 Uiso 1 1 calc . . .
C1 C 0.9237(5) 0.2300(6) 0.4280(3) 0.095(3) Uani 1 1 d . . .
H1 H 0.9855 0.2226 0.4240 0.114 Uiso 1 1 calc . . .
O1 O -0.8608(3) 0.5033(3) 0.27033(14) 0.0698(12) Uani 1 1 d D . .
H1A H -0.874(3) 0.490(4) 0.2438(9) 0.084 Uiso 1 1 d D . .
H1B H -0.9123(15) 0.510(4) 0.2817(16) 0.084 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.6180(7) . ?
Cu1 I6 2.6564(8) . ?
Cu1 I2 2.6828(7) . ?
Cu1 I3 2.7213(8) . ?
Cu1 Cu3 2.8454(10) . ?
Cu1 Cu2 2.9480(10) . ?
Cu2 I4 2.6062(7) . ?
Cu2 I1 2.6747(8) . ?
Cu2 I7 2.7370(8) . ?
Cu2 Cu3 2.7382(10) . ?
Cu2 I2 2.7551(8) . ?
Cu3 Cu4 2.5121(10) . ?
Cu3 I2 2.5603(7) . ?
Cu3 I5 2.6416(8) . ?
Cu3 I7 2.7503(9) . ?
Cu3 I3 2.7961(10) . ?
Cu4 I8 2.5104(8) . ?
Cu4 I5 2.5877(9) . ?
Cu4 I7 2.7773(10) . ?
Cu4 I3 3.0300(12) . ?
N1 C6 1.328(7) . ?
N1 C10 1.341(7) . ?
N1 H1N 0.8600 . ?
C3 C2 1.378(8) . ?
C3 C4 1.387(8) . ?
C3 C13 1.506(6) . ?
C8 C7 1.377(6) . ?
C8 C9 1.395(7) . ?
C8 C11 1.491(7) . ?
C13 C12 1.537(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N4 C23 1.328(9) . ?
N4 C19 1.341(9) . ?
N4 H4N 0.8600 . ?
C21 C20 1.394(7) . ?
C21 C22 1.394(7) . ?
C21 C26 1.478(7) . ?
C7 C6 1.368(7) . ?
C7 H7 0.9300 . ?
C25 C24 1.518(6) . ?
C25 C26 1.535(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C12 C11 1.514(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.365(8) . ?
C9 H9 0.9300 . ?
C16 C15 1.374(7) . ?
C16 C17 1.386(7) . ?
C16 C24 1.501(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22 C23 1.367(8) . ?
C22 H22 0.9300 . ?
C17 C18 1.361(8) . ?
C17 H17 0.9300 . ?
C4 C5 1.358(9) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 C19 1.366(9) . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
N3 C14 1.319(10) . ?
N3 C18 1.327(9) . ?
N3 H3 0.8600 . ?
N2 C5 1.333(13) . ?
N2 C1 1.334(13) . ?
N2 H2N 0.8600 . ?
C15 C14 1.358(9) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C2 C1 1.390(11) . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?
O1 H1A 0.8500(10) . ?
O1 H1B 0.8500(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 I6 111.02(3) . . ?
I1 Cu1 I2 110.06(3) . . ?
I6 Cu1 I2 107.21(3) . . ?
I1 Cu1 I3 109.12(3) . . ?
I6 Cu1 I3 109.49(3) . . ?
I2 Cu1 I3 109.93(2) . . ?
I1 Cu1 Cu3 104.42(3) . . ?
I6 Cu1 Cu3 144.36(3) . . ?
I2 Cu1 Cu3 55.09(2) . . ?
I3 Cu1 Cu3 60.25(2) . . ?
I1 Cu1 Cu2 57.07(2) . . ?
I6 Cu1 Cu2 146.09(3) . . ?
I2 Cu1 Cu2 58.36(2) . . ?
I3 Cu1 Cu2 104.39(3) . . ?
Cu3 Cu1 Cu2 56.38(2) . . ?
I4 Cu2 I1 117.39(3) . . ?
I4 Cu2 I7 102.98(3) . . ?
I1 Cu2 I7 110.67(3) . . ?
I4 Cu2 Cu3 136.70(3) . . ?
I1 Cu2 Cu3 105.88(3) . . ?
I7 Cu2 Cu3 60.31(2) . . ?
I4 Cu2 I2 107.70(3) . . ?
I1 Cu2 I2 106.25(3) . . ?
I7 Cu2 I2 111.94(2) . . ?
Cu3 Cu2 I2 55.56(2) . . ?
I4 Cu2 Cu1 149.16(3) . . ?
I1 Cu2 Cu1 55.240(19) . . ?
I7 Cu2 Cu1 107.48(3) . . ?
Cu3 Cu2 Cu1 59.92(3) . . ?
I2 Cu2 Cu1 56.00(2) . . ?
Cu4 Cu3 I2 177.72(4) . . ?
Cu4 Cu3 I5 60.22(3) . . ?
I2 Cu3 I5 117.52(3) . . ?
Cu4 Cu3 Cu2 119.46(4) . . ?
I2 Cu3 Cu2 62.55(2) . . ?
I5 Cu3 Cu2 150.55(4) . . ?
Cu4 Cu3 I7 63.52(3) . . ?
I2 Cu3 I7 117.93(3) . . ?
I5 Cu3 I7 102.21(3) . . ?
Cu2 Cu3 I7 59.82(2) . . ?
Cu4 Cu3 I3 69.38(3) . . ?
I2 Cu3 I3 111.32(3) . . ?
I5 Cu3 I3 99.13(3) . . ?
Cu2 Cu3 I3 108.14(3) . . ?
I7 Cu3 I3 106.58(3) . . ?
Cu4 Cu3 Cu1 122.32(4) . . ?
I2 Cu3 Cu1 59.23(2) . . ?
I5 Cu3 Cu1 144.30(4) . . ?
Cu2 Cu3 Cu1 63.70(2) . . ?
I7 Cu3 Cu1 110.06(3) . . ?
I3 Cu3 Cu1 57.67(2) . . ?
I8 Cu4 Cu3 164.41(4) . . ?
I8 Cu4 I5 133.20(4) . . ?
Cu3 Cu4 I5 62.37(3) . . ?
I8 Cu4 I7 108.75(4) . . ?
Cu3 Cu4 I7 62.42(3) . . ?
I5 Cu4 I7 102.89(3) . . ?
I8 Cu4 I3 112.43(4) . . ?
Cu3 Cu4 I3 59.73(3) . . ?
I5 Cu4 I3 94.62(3) . . ?
I7 Cu4 I3 99.84(3) . . ?
Cu1 I1 Cu2 67.69(2) . . ?
Cu3 I2 Cu1 65.68(3) . . ?
Cu3 I2 Cu2 61.89(2) . . ?
Cu1 I2 Cu2 65.64(2) . . ?
Cu1 I3 Cu3 62.07(2) . . ?
Cu1 I3 Cu4 109.35(2) . . ?
Cu3 I3 Cu4 50.89(2) . . ?
Cu4 I5 Cu3 57.41(3) . . ?
Cu2 I7 Cu3 59.87(2) . . ?
Cu2 I7 Cu4 110.69(3) . . ?
Cu3 I7 Cu4 54.06(2) . . ?
C6 N1 C10 121.5(5) . . ?
C6 N1 H1N 119.2 . . ?
C10 N1 H1N 119.2 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 C13 121.9(5) . . ?
C4 C3 C13 119.3(5) . . ?
C7 C8 C9 116.9(4) . . ?
C7 C8 C11 122.1(4) . . ?
C9 C8 C11 121.0(4) . . ?
C3 C13 C12 112.5(4) . . ?
C3 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C3 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C23 N4 C19 121.6(5) . . ?
C23 N4 H4N 119.2 . . ?
C19 N4 H4N 119.2 . . ?
C20 C21 C22 117.6(5) . . ?
C20 C21 C26 120.6(5) . . ?
C22 C21 C26 121.7(5) . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C24 C25 C26 110.4(4) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C11 C12 C13 114.8(4) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 C24 120.7(5) . . ?
C17 C16 C24 120.6(4) . . ?
N1 C10 C9 119.9(5) . . ?
N1 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C8 C11 C12 113.1(4) . . ?
C8 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C8 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C21 C26 C25 112.9(4) . . ?
C21 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C21 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C6 C7 120.0(5) . . ?
N1 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C16 C24 C25 113.7(4) . . ?
C16 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C16 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N4 C23 C22 120.6(6) . . ?
N4 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C14 N3 C18 122.3(5) . . ?
C14 N3 H3 118.9 . . ?
C18 N3 H3 118.9 . . ?
C5 N2 C1 123.5(6) . . ?
C5 N2 H2N 118.2 . . ?
C1 N2 H2N 118.2 . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N3 C18 C17 119.9(6) . . ?
N3 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N4 C19 C20 120.2(6) . . ?
N4 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N2 C5 C4 118.4(8) . . ?
N2 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N3 C14 C15 120.2(6) . . ?
N3 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N2 C1 C2 119.3(7) . . ?
N2 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
H1A O1 H1B 104.05(17) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.736
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_C13H14N2Cu2I4
_database_code_depnum_ccdc_archive 'CCDC 1528363'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C13H14N2Cu2I4
_chemical_formula_sum            'C13 H14 Cu2 I4 N2'
_chemical_formula_weight         832.94

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)/c

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

_cell_length_a                   16.6987(14)
_cell_length_b                   13.8177(11)
_cell_length_c                   8.9070(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9690(10)
_cell_angle_gamma                90.00
_cell_volume                     2044.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8552
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    8.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3756
_exptl_absorpt_correction_T_max  0.4184
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23311
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.59
_reflns_number_total             4698
_reflns_number_gt                3738
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0340P)²+4.1310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00124(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4698
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
I1 I 0.340207(19) 0.41828(2) -0.00580(4) 0.04913(10) Uani 1 1 d . . .
I2 I 0.335746(18) 0.73744(2) -0.01337(3) 0.04340(9) Uani 1 1 d . . .
I3 I 0.16044(2) 0.58212(2) 0.21208(4) 0.05288(11) Uani 1 1 d . . .
I4 I 0.15598(2) 0.59025(2) -0.28061(4) 0.05017(10) Uani 1 1 d . . .
Cu1 Cu 0.24897(4) 0.57070(5) -0.01768(9) 0.06248(19) Uani 1 1 d . . .
Cu2 Cu 0.23979(5) 0.74583(6) 0.21494(10) 0.0738(2) Uani 1 1 d . . .
C8 C 0.3943(3) 0.0871(4) 0.0482(6) 0.0474(11) Uani 1 1 d . . .
C3 C 0.1183(3) 0.2283(3) -0.0479(5) 0.0435(10) Uani 1 1 d . . .
N2 N 0.5085(3) 0.0148(5) 0.2599(6) 0.0730(15) Uani 1 1 d . . .
C12 C 0.2555(3) 0.1565(4) 0.0034(5) 0.0452(11) Uani 1 1 d . . .
H12A H 0.2696 0.2045 0.0812 0.054 Uiso 1 1 calc R . .
H12B H 0.2333 0.1006 0.0503 0.054 Uiso 1 1 calc R . .
C9 C 0.4588(3) 0.1425(4) 0.1037(6) 0.0595(13) Uani 1 1 d . . .
H9 H 0.4639 0.2057 0.0700 0.071 Uiso 1 1 calc . . .
C13 C 0.1927(3) 0.1985(4) -0.1158(6) 0.0538(12) Uani 1 1 d . . .
H13A H 0.2152 0.2541 -0.1628 0.065 Uiso 1 1 calc R . .
H13B H 0.1789 0.1504 -0.1936 0.065 Uiso 1 1 calc R . .
C4 C 0.1001(3) 0.3241(4) -0.0226(8) 0.0691(16) Uani 1 1 d . . .
H4 H 0.1331 0.3732 -0.0522 0.083 Uiso 1 1 calc . . .
C10 C 0.5159(3) 0.1042(6) 0.2093(7) 0.0737(18) Uani 1 1 d . . .
H10 H 0.5601 0.1413 0.2456 0.088 Uiso 1 1 calc . . .
C2 C 0.0659(4) 0.1595(4) -0.0032(7) 0.0666(15) Uani 1 1 d . . .
H2 H 0.0759 0.0941 -0.0177 0.080 Uiso 1 1 calc . . .
C7 C 0.3878(4) -0.0043(4) 0.1031(7) 0.0638(15) Uani 1 1 d . . .
H7 H 0.3440 -0.0426 0.0678 0.077 Uiso 1 1 calc . . .
C6 C 0.4443(5) -0.0399(5) 0.2085(8) 0.0764(18) Uani 1 1 d . . .
H6 H 0.4390 -0.1022 0.2457 0.092 Uiso 1 1 calc . . .
C11 C 0.3308(3) 0.1267(5) -0.0686(6) 0.0606(14) Uani 1 1 d . . .
H11A H 0.3167 0.0778 -0.1450 0.073 Uiso 1 1 calc R . .
H11B H 0.3522 0.1823 -0.1176 0.073 Uiso 1 1 calc R . .
C5 C 0.0322(5) 0.3458(6) 0.0475(10) 0.096(3) Uani 1 1 d . . .
H5 H 0.0205 0.4102 0.0668 0.115 Uiso 1 1 calc . . .
N1 N -0.0160(3) 0.2780(6) 0.0873(7) 0.0867(19) Uani 1 1 d . . .
C1 C -0.0012(4) 0.1877(7) 0.0629(8) 0.089(2) Uani 1 1 d . . .
H1 H -0.0368 0.1408 0.0908 0.107 Uiso 1 1 calc . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5951(8) . ?
I2 Cu2 2.7192(9) . ?
I2 Cu1 2.7199(8) . ?
I2 Cu2 2.7696(10) 4_575 ?
I3 Cu2 2.6204(8) . ?
I3 Cu1 2.6510(8) . ?
I4 Cu2 2.6649(9) 4_575 ?
I4 Cu1 2.6855(9) . ?
Cu2 I4 2.6649(9) 4_576 ?
Cu2 I2 2.7696(10) 4_576 ?
C8 C7 1.363(8) . ?
C8 C9 1.372(7) . ?
C8 C11 1.509(7) . ?
C3 C2 1.379(7) . ?
C3 C4 1.382(7) . ?
C3 C13 1.495(6) . ?
N2 C10 1.325(9) . ?
N2 C6 1.352(9) . ?
C12 C11 1.526(6) . ?
C12 C13 1.527(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.373(8) . ?
C9 H9 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C4 C5 1.383(10) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C2 C1 1.376(9) . ?
C2 H2 0.9300 . ?
C7 C6 1.352(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 N1 1.309(11) . ?
C5 H5 0.9300 . ?
N1 C1 1.294(11) . ?
C1 H1 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
Cu2 I2 Cu1 72.07(2) . . ?
Cu2 I2 Cu2 108.51(3) . 4_575 ?
Cu1 I2 Cu2 78.43(2) . 4_575 ?
Cu2 I3 Cu1 74.74(3) . . ?
Cu2 I4 Cu1 80.88(3) 4_575 . ?
I1 Cu1 I3 112.89(3) . . ?
I1 Cu1 I4 113.64(3) . . ?
I3 Cu1 I4 110.42(3) . . ?
I1 Cu1 I2 112.16(3) . . ?
I3 Cu1 I2 106.13(3) . . ?
I4 Cu1 I2 100.72(3) . . ?
I3 Cu2 I4 117.91(3) . 4_576 ?
I3 Cu2 I2 107.01(3) . . ?
I4 Cu2 I2 113.49(3) 4_576 . ?
I3 Cu2 I2 109.06(3) . 4_576 ?
I4 Cu2 I2 99.97(3) 4_576 4_576 ?
I2 Cu2 I2 108.94(3) . 4_576 ?
C7 C8 C9 118.5(5) . . ?
C7 C8 C11 120.5(5) . . ?
C9 C8 C11 121.0(5) . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 C13 120.4(5) . . ?
C4 C3 C13 122.4(5) . . ?
C10 N2 C6 120.2(5) . . ?
C11 C12 C13 110.3(4) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C3 C13 C12 111.3(4) . . ?
C3 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C3 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N2 C10 C9 120.7(5) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C6 C7 C8 120.7(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C6 N2 120.3(6) . . ?
C7 C6 H6 119.9 . . ?
N2 C6 H6 119.9 . . ?
C8 C11 C12 111.0(4) . . ?
C8 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C8 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 N1 C5 120.8(6) . . ?
N1 C1 C2 121.6(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_C26N4H32Cu11I15
_database_code_depnum_ccdc_archive 'CCDC 1528364'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26N4H32Cu11I15
_chemical_formula_sum            'C26 H32 Cu11 I15 N4'
_chemical_formula_weight         3003.00

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   Aba2

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

_cell_length_a                   20.623(3)
_cell_length_b                   25.633(3)
_cell_length_c                   10.6807(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5646.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red '
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5320
_exptl_absorpt_coefficient_mu    12.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3204
_exptl_absorpt_correction_T_max  0.4045
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32123
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.57
_reflns_number_total             6475
_reflns_number_gt                6077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0224P)²+19.5804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         6475
_refine_ls_number_parameters     268
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu6A Cu 0.04304(8) 0.07590(9) 2.05744(19) 0.0690(7) Uani 0.676(5) 1 d P . .
Cu6B Cu 0.04230(16) 0.11459(19) 1.9873(5) 0.078(2) Uani 0.324(5) 1 d P . .
Cu5 Cu 0.03837(14) 0.01017(10) 1.9837(3) 0.0809(8) Uani 0.50 1 d P . .
Cu4 Cu -0.02476(5) 0.17446(4) 1.79372(9) 0.0463(2) Uani 1 1 d . . .
Cu3 Cu 0.01519(5) 0.22913(4) 1.99868(9) 0.0466(2) Uani 1 1 d . . .
Cu2 Cu -0.10721(5) 0.24820(4) 1.69008(9) 0.0509(2) Uani 1 1 d . . .
Cu1 Cu 0.13538(6) 0.16408(4) 2.01790(11) 0.0629(3) Uani 1 1 d . . .
I8 I 0.09622(2) 0.207423(16) 1.80835(4) 0.03215(9) Uani 1 1 d . . .
I7 I -0.10990(2) 0.225590(16) 1.93592(4) 0.03209(9) Uani 1 1 d . . .
I6 I 0.028747(19) 0.164405(15) 2.19366(4) 0.03179(9) Uani 1 1 d . . .
I5 I -0.05245(2) 0.174843(16) 1.55239(4) 0.03682(10) Uani 1 1 d . . .
I4 I 0.15944(2) 0.064086(17) 1.97591(5) 0.04097(11) Uani 1 1 d . . .
I3 I 0.0000 0.0000 2.21455(6) 0.04097(14) Uani 1 2 d S . .
I2 I -0.04221(3) 0.075335(17) 1.86116(5) 0.04514(12) Uani 1 1 d . . .
I1 I -0.22260(2) 0.27999(2) 1.62911(5) 0.04772(12) Uani 1 1 d . . .
N1 N 0.1701(3) 0.1350(2) 1.4072(6) 0.0506(16) Uani 1 1 d . . .
H1 H 0.1839 0.1648 1.3818 0.061 Uiso 1 1 calc . . .
C8 C 0.2529(3) -0.0787(2) 1.7037(7) 0.0383(14) Uani 1 1 d . . .
C13 C 0.2059(3) -0.0366(3) 1.6731(7) 0.0424(16) Uani 1 1 d . . .
H13A H 0.2293 -0.0046 1.6555 0.051 Uiso 1 1 calc R . .
H13B H 0.1780 -0.0304 1.7447 0.051 Uiso 1 1 calc R . .
C12 C 0.1647(4) -0.0511(3) 1.5603(9) 0.055(2) Uani 1 1 d . . .
H12A H 0.1469 -0.0858 1.5727 0.066 Uiso 1 1 calc R . .
H12B H 0.1920 -0.0521 1.4864 0.066 Uiso 1 1 calc R . .
C3 C 0.1303(3) 0.0390(3) 1.4907(7) 0.0389(15) Uani 1 1 d . . .
C9 C 0.2361(4) -0.1204(3) 1.7824(8) 0.052(2) Uani 1 1 d . . .
H9 H 0.1952 -0.1218 1.8186 0.062 Uiso 1 1 calc . . .
C10 C 0.2805(5) -0.1592(3) 1.8058(9) 0.060(2) Uani 1 1 d . . .
H10 H 0.2697 -0.1871 1.8572 0.072 Uiso 1 1 calc . . .
C7 C 0.3148(4) -0.0781(3) 1.6543(9) 0.051(2) Uani 1 1 d . . .
H7 H 0.3276 -0.0508 1.6024 0.062 Uiso 1 1 calc . . .
C4 C 0.1581(4) 0.0457(3) 1.3752(7) 0.0444(17) Uani 1 1 d . . .
H4 H 0.1634 0.0169 1.3233 0.053 Uiso 1 1 calc . . .
N2 N 0.3405(4) -0.1561(3) 1.7527(8) 0.064(2) Uani 1 1 d . . .
H2 H 0.3680 -0.1806 1.7670 0.077 Uiso 1 1 calc . . .
C5 C 0.1782(4) 0.0935(3) 1.3342(7) 0.0482(18) Uani 1 1 d . . .
H5 H 0.1974 0.0970 1.2558 0.058 Uiso 1 1 calc . . .
C11 C 0.1089(4) -0.0127(3) 1.5381(10) 0.061(2) Uani 1 1 d . . .
H11A H 0.0789 -0.0279 1.4782 0.073 Uiso 1 1 calc R . .
H11B H 0.0856 -0.0077 1.6161 0.073 Uiso 1 1 calc R . .
C2 C 0.1230(5) 0.0844(4) 1.5628(8) 0.061(2) Uani 1 1 d . . .
H2A H 0.1051 0.0824 1.6426 0.073 Uiso 1 1 calc . . .
C6 C 0.3576(4) -0.1174(4) 1.6813(10) 0.067(3) Uani 1 1 d . . .
H6 H 0.3993 -0.1165 1.6482 0.080 Uiso 1 1 calc . . .
C1 C 0.1421(5) 0.1316(3) 1.5159(9) 0.066(3) Uani 1 1 d . . .
H1A H 0.1350 0.1618 1.5624 0.079 Uiso 1 1 calc . . .


_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
Cu6A Cu6B 1.243(6) . ?
Cu6A Cu5 1.862(4) . ?
Cu6A I4 2.5714(18) . ?
Cu6A I6 2.711(2) . ?
Cu6A I3 2.718(2) . ?
Cu6A I2 2.7361(19) . ?
Cu6A Cu5 2.882(3) 2 ?
Cu6A Cu1 2.986(2) . ?
Cu6B Cu1 2.324(4) . ?
Cu6B I2 2.422(3) . ?
Cu6B I6 2.562(4) . ?
Cu6B Cu5 2.678(5) . ?
Cu6B I4 2.744(4) . ?
Cu6B Cu4 2.923(6) . ?
Cu6B Cu3 2.991(5) . ?
Cu5 Cu5 1.666(6) 2 ?
Cu5 I2 2.554(3) 2 ?
Cu5 I3 2.602(3) . ?
Cu5 I2 2.696(3) . ?
Cu5 I4 2.855(3) . ?
Cu5 Cu6A 2.882(3) 2 ?
Cu4 I8 2.6387(11) . ?
Cu4 I5 2.6400(11) . ?
Cu4 I2 2.6653(11) . ?
Cu4 I7 2.6662(10) . ?
Cu4 Cu3 2.7267(13) . ?
Cu4 Cu2 2.7731(14) . ?
Cu3 I5 2.6417(11) 6 ?
Cu3 I7 2.6671(11) . ?
Cu3 I6 2.6773(11) . ?
Cu3 I8 2.6896(11) . ?
Cu3 Cu2 2.8493(14) 6 ?
Cu3 Cu1 2.9943(16) . ?
Cu2 I1 2.5982(11) . ?
Cu2 I5 2.6409(11) . ?
Cu2 I7 2.6895(11) . ?
Cu2 I6 2.7638(11) 6_554 ?
Cu2 Cu3 2.8493(14) 6_554 ?
Cu2 Cu1 2.9623(15) 6_554 ?
Cu1 I1 2.5888(12) 6 ?
Cu1 I8 2.6260(12) . ?
Cu1 I4 2.6490(12) . ?
Cu1 I6 2.8914(14) . ?
Cu1 Cu2 2.9622(15) 6 ?
I6 Cu2 2.7637(11) 6 ?
I5 Cu3 2.6416(11) 6_554 ?
I3 Cu5 2.602(3) 2 ?
I3 Cu6A 2.718(2) 2 ?
I2 Cu5 2.554(3) 2 ?
I1 Cu1 2.5888(12) 6_554 ?
N1 C1 1.299(11) . ?
N1 C5 1.328(10) . ?
N1 H1 0.8600 . ?
C8 C7 1.381(10) . ?
C8 C9 1.403(10) . ?
C8 C13 1.488(9) . ?
C13 C12 1.521(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 C11 1.533(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 C4 1.372(10) . ?
C3 C2 1.405(12) . ?
C3 C11 1.486(10) . ?
C9 C10 1.373(11) . ?
C9 H9 0.9300 . ?
C10 N2 1.364(12) . ?
C10 H10 0.9300 . ?
C7 C6 1.370(11) . ?
C7 H7 0.9300 . ?
C4 C5 1.367(11) . ?
C4 H4 0.9300 . ?
N2 C6 1.299(13) . ?
N2 H2 0.8600 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C2 C1 1.368(12) . ?
C2 H2A 0.9300 . ?
C6 H6 0.9300 . ?
C1 H1A 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
Cu6B Cu6A Cu5 117.8(2) . . ?
Cu6B Cu6A I4 84.34(19) . . ?
Cu5 Cu6A I4 78.38(12) . . ?
Cu6B Cu6A I6 69.8(2) . . ?
Cu5 Cu6A I6 168.05(13) . . ?
I4 Cu6A I6 112.44(7) . . ?
Cu6B Cu6A I3 159.9(2) . . ?
Cu5 Cu6A I3 66.20(11) . . ?
I4 Cu6A I3 115.44(8) . . ?
I6 Cu6A I3 103.42(7) . . ?
Cu6B Cu6A I2 62.26(17) . . ?
Cu5 Cu6A I2 68.78(10) . . ?
I4 Cu6A I2 109.86(7) . . ?
I6 Cu6A I2 110.23(8) . . ?
I3 Cu6A I2 105.03(6) . . ?
Cu6B Cu6A Cu5 116.0(2) . 2 ?
Cu5 Cu6A Cu5 33.05(14) . 2 ?
I4 Cu6A Cu5 111.17(10) . 2 ?
I6 Cu6A Cu5 136.37(9) . 2 ?
I3 Cu6A Cu5 55.28(7) . 2 ?
I2 Cu6A Cu5 54.01(7) . 2 ?
Cu6B Cu6A Cu1 47.04(17) . . ?
Cu5 Cu6A Cu1 131.16(13) . . ?
I4 Cu6A Cu1 56.35(4) . . ?
I6 Cu6A Cu1 60.77(5) . . ?
I3 Cu6A Cu1 146.87(8) . . ?
I2 Cu6A Cu1 107.79(7) . . ?
Cu5 Cu6A Cu1 155.85(10) 2 . ?
Cu6A Cu6B Cu1 109.9(3) . . ?
Cu6A Cu6B I2 90.7(2) . . ?
Cu1 Cu6B I2 154.1(3) . . ?
Cu6A Cu6B I6 83.1(3) . . ?
Cu1 Cu6B I6 72.37(9) . . ?
I2 Cu6B I6 127.38(15) . . ?
Cu6A Cu6B Cu5 37.95(16) . . ?
Cu1 Cu6B Cu5 124.92(18) . . ?
I2 Cu6B Cu5 63.58(11) . . ?
I6 Cu6B Cu5 120.5(2) . . ?
Cu6A Cu6B I4 68.86(19) . . ?
Cu1 Cu6B I4 62.39(9) . . ?
I2 Cu6B I4 114.38(13) . . ?
I6 Cu6B I4 111.68(15) . . ?
Cu5 Cu6B I4 63.54(12) . . ?
Cu6A Cu6B Cu4 148.3(2) . . ?
Cu1 Cu6B Cu4 101.8(2) . . ?
I2 Cu6B Cu4 58.94(11) . . ?
I6 Cu6B Cu4 107.18(15) . . ?
Cu5 Cu6B Cu4 120.02(13) . . ?
I4 Cu6B Cu4 129.27(19) . . ?
Cu6A Cu6B Cu3 139.6(3) . . ?
Cu1 Cu6B Cu3 67.23(12) . . ?
I2 Cu6B Cu3 107.21(16) . . ?
I6 Cu6B Cu3 57.02(8) . . ?
Cu5 Cu6B Cu3 167.40(15) . . ?
I4 Cu6B Cu3 129.02(15) . . ?
Cu4 Cu6B Cu3 54.90(10) . . ?
Cu5 Cu5 Cu6A 109.4(2) 2 . ?
Cu5 Cu5 I2 76.17(15) 2 2 ?
Cu6A Cu5 I2 172.51(17) . 2 ?
Cu5 Cu5 I3 71.33(7) 2 . ?
Cu6A Cu5 I3 72.89(11) . . ?
I2 Cu5 I3 114.15(10) 2 . ?
Cu5 Cu5 Cu6B 110.0(2) 2 . ?
Cu6A Cu5 Cu6B 24.24(12) . . ?
I2 Cu5 Cu6B 149.77(16) 2 . ?
I3 Cu5 Cu6B 95.50(14) . . ?
Cu5 Cu5 I2 66.94(15) 2 . ?
Cu6A Cu5 I2 71.13(10) . . ?
I2 Cu5 I2 107.57(11) 2 . ?
I3 Cu5 I2 109.56(10) . . ?
Cu6B Cu5 I2 53.57(10) . . ?
Cu5 Cu5 I4 169.1(2) 2 . ?
Cu6A Cu5 I4 61.91(10) . . ?
I2 Cu5 I4 111.92(11) 2 . ?
I3 Cu5 I4 110.01(11) . . ?
Cu6B Cu5 I4 59.35(9) . . ?
I2 Cu5 I4 103.00(8) . . ?
Cu5 Cu5 Cu6A 37.55(14) 2 2 ?
Cu6A Cu5 Cu6A 127.39(16) . 2 ?
I2 Cu5 Cu6A 60.08(7) 2 2 ?
I3 Cu5 Cu6A 59.16(7) . 2 ?
Cu6B Cu5 Cu6A 141.15(15) . 2 ?
I2 Cu5 Cu6A 104.35(10) . 2 ?
I4 Cu5 Cu6A 152.63(11) . 2 ?
I8 Cu4 I5 105.14(4) . . ?
I8 Cu4 I2 114.64(4) . . ?
I5 Cu4 I2 103.78(4) . . ?
I8 Cu4 I7 115.56(4) . . ?
I5 Cu4 I7 114.32(4) . . ?
I2 Cu4 I7 103.05(4) . . ?
I8 Cu4 Cu3 60.14(3) . . ?
I5 Cu4 Cu3 147.92(5) . . ?
I2 Cu4 Cu3 108.28(4) . . ?
I7 Cu4 Cu3 59.27(3) . . ?
I8 Cu4 Cu2 112.65(4) . . ?
I5 Cu4 Cu2 58.34(3) . . ?
I2 Cu4 Cu2 132.44(4) . . ?
I7 Cu4 Cu2 59.23(3) . . ?
Cu3 Cu4 Cu2 98.94(4) . . ?
I8 Cu4 Cu6B 71.27(9) . . ?
I5 Cu4 Cu6B 142.66(8) . . ?
I2 Cu4 Cu6B 51.11(8) . . ?
I7 Cu4 Cu6B 99.59(8) . . ?
Cu3 Cu4 Cu6B 63.82(7) . . ?
Cu2 Cu4 Cu6B 158.49(8) . . ?
I5 Cu3 I7 111.57(4) 6 . ?
I5 Cu3 I6 112.22(4) 6 . ?
I7 Cu3 I6 105.99(3) . . ?
I5 Cu3 I8 100.15(3) 6 . ?
I7 Cu3 I8 113.83(4) . . ?
I6 Cu3 I8 113.26(4) . . ?
I5 Cu3 Cu4 137.83(5) 6 . ?
I7 Cu3 Cu4 59.23(3) . . ?
I6 Cu3 Cu4 109.73(4) . . ?
I8 Cu3 Cu4 58.31(3) . . ?
I5 Cu3 Cu2 57.35(3) 6 6 ?
I7 Cu3 Cu2 146.26(4) . 6 ?
I6 Cu3 Cu2 59.92(3) . 6 ?
I8 Cu3 Cu2 99.83(4) . 6 ?
Cu4 Cu3 Cu2 151.90(5) . 6 ?
I5 Cu3 Cu6B 150.35(8) 6 . ?
I7 Cu3 Cu6B 97.89(7) . . ?
I6 Cu3 Cu6B 53.40(10) . . ?
I8 Cu3 Cu6B 69.52(10) . . ?
Cu4 Cu3 Cu6B 61.28(9) . . ?
Cu2 Cu3 Cu6B 96.02(8) 6 . ?
I5 Cu3 Cu1 105.26(4) 6 . ?
I7 Cu3 Cu1 143.04(4) . . ?
I6 Cu3 Cu1 61.00(3) . . ?
I8 Cu3 Cu1 54.72(3) . . ?
Cu4 Cu3 Cu1 91.09(4) . . ?
Cu2 Cu3 Cu1 60.86(4) 6 . ?
Cu6B Cu3 Cu1 45.69(7) . . ?
I1 Cu2 I5 118.39(4) . . ?
I1 Cu2 I7 107.06(4) . . ?
I5 Cu2 I7 113.52(4) . . ?
I1 Cu2 I6 106.59(4) . 6_554 ?
I5 Cu2 I6 109.54(4) . 6_554 ?
I7 Cu2 I6 99.98(3) . 6_554 ?
I1 Cu2 Cu4 151.10(5) . . ?
I5 Cu2 Cu4 58.31(3) . . ?
I7 Cu2 Cu4 58.40(3) . . ?
I6 Cu2 Cu4 100.83(4) 6_554 . ?
I1 Cu2 Cu3 111.48(4) . 6_554 ?
I5 Cu2 Cu3 57.37(3) . 6_554 ?
I7 Cu2 Cu3 139.30(4) . 6_554 ?
I6 Cu2 Cu3 56.95(3) 6_554 6_554 ?
Cu4 Cu2 Cu3 90.97(4) . 6_554 ?
I1 Cu2 Cu1 55.02(3) . 6_554 ?
I5 Cu2 Cu1 106.18(4) . 6_554 ?
I7 Cu2 Cu1 139.96(4) . 6_554 ?
I6 Cu2 Cu1 60.54(3) 6_554 6_554 ?
Cu4 Cu2 Cu1 152.30(5) . 6_554 ?
Cu3 Cu2 Cu1 61.99(4) 6_554 6_554 ?
Cu6B Cu1 I1 160.18(13) . 6 ?
Cu6B Cu1 I8 81.78(15) . . ?
I1 Cu1 I8 111.74(4) 6 . ?
Cu6B Cu1 I4 66.60(11) . . ?
I1 Cu1 I4 118.91(5) 6 . ?
I8 Cu1 I4 108.82(4) . . ?
Cu6B Cu1 I6 57.63(11) . . ?
I1 Cu1 I6 103.24(4) 6 . ?
I8 Cu1 I6 108.56(4) . . ?
I4 Cu1 I6 104.79(4) . . ?
Cu6B Cu1 Cu2 109.85(10) . 6 ?
I1 Cu1 Cu2 55.33(3) 6 6 ?
I8 Cu1 Cu2 98.49(4) . 6 ?
I4 Cu1 Cu2 151.20(5) . 6 ?
I6 Cu1 Cu2 56.33(3) . 6 ?
Cu6B Cu1 Cu6A 23.04(14) . . ?
I1 Cu1 Cu6A 142.90(6) 6 . ?
I8 Cu1 Cu6A 104.17(5) . . ?
I4 Cu1 Cu6A 53.90(5) . . ?
I6 Cu1 Cu6A 54.92(5) . . ?
Cu2 Cu1 Cu6A 111.21(6) 6 . ?
Cu6B Cu1 Cu3 67.08(12) . . ?
I1 Cu1 Cu3 107.35(4) 6 . ?
I8 Cu1 Cu3 56.73(3) . . ?
I4 Cu1 Cu3 133.02(5) . . ?
I6 Cu1 Cu3 54.08(3) . . ?
Cu2 Cu1 Cu3 57.15(3) 6 . ?
Cu6A Cu1 Cu3 84.45(6) . . ?
Cu1 I8 Cu4 101.88(4) . . ?
Cu1 I8 Cu3 68.56(4) . . ?
Cu4 I8 Cu3 61.55(3) . . ?
Cu4 I7 Cu3 61.50(3) . . ?
Cu4 I7 Cu2 62.37(3) . . ?
Cu3 I7 Cu2 102.60(3) . . ?
Cu6B I6 Cu3 69.58(14) . . ?
Cu6B I6 Cu6A 27.08(13) . . ?
Cu3 I6 Cu6A 96.46(5) . . ?
Cu6B I6 Cu2 109.15(12) . 6 ?
Cu3 I6 Cu2 63.13(3) . 6 ?
Cu6A I6 Cu2 127.38(5) . 6 ?
Cu6B I6 Cu1 50.00(9) . . ?
Cu3 I6 Cu1 64.92(3) . . ?
Cu6A I6 Cu1 64.31(4) . . ?
Cu2 I6 Cu1 63.13(3) 6 . ?
Cu4 I5 Cu2 63.35(3) . . ?
Cu4 I5 Cu3 98.78(3) . 6_554 ?
Cu2 I5 Cu3 65.28(3) . 6_554 ?
Cu6A I4 Cu1 69.75(6) . . ?
Cu6A I4 Cu6B 26.80(12) . . ?
Cu1 I4 Cu6B 51.02(9) . . ?
Cu6A I4 Cu5 39.71(8) . . ?
Cu1 I4 Cu5 107.43(6) . . ?
Cu6B I4 Cu5 57.12(11) . . ?
Cu5 I3 Cu5 37.35(13) . 2 ?
Cu5 I3 Cu6A 40.90(8) . . ?
Cu5 I3 Cu6A 65.55(8) 2 . ?
Cu5 I3 Cu6A 65.56(8) . 2 ?
Cu5 I3 Cu6A 40.90(8) 2 2 ?
Cu6A I3 Cu6A 103.76(9) . 2 ?
Cu6B I2 Cu5 92.81(16) . 2 ?
Cu6B I2 Cu4 69.95(14) . . ?
Cu5 I2 Cu4 162.24(7) 2 . ?
Cu6B I2 Cu5 62.85(14) . . ?
Cu5 I2 Cu5 36.89(13) 2 . ?
Cu4 I2 Cu5 129.70(7) . . ?
Cu6B I2 Cu6A 27.02(13) . . ?
Cu5 I2 Cu6A 65.91(8) 2 . ?
Cu4 I2 Cu6A 96.62(5) . . ?
Cu5 I2 Cu6A 40.09(8) . . ?
Cu1 I1 Cu2 69.65(4) 6_554 . ?
C1 N1 C5 121.9(7) . . ?
C1 N1 H1 119.1 . . ?
C5 N1 H1 119.1 . . ?
C7 C8 C9 117.8(7) . . ?
C7 C8 C13 120.7(7) . . ?
C9 C8 C13 121.5(6) . . ?
C8 C13 C12 111.1(6) . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C12 C11 112.6(7) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C4 C3 C2 115.7(7) . . ?
C4 C3 C11 122.9(8) . . ?
C2 C3 C11 121.4(8) . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 119.1(8) . . ?
N2 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C6 C7 C8 120.4(8) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 N2 C10 122.3(7) . . ?
C6 N2 H2 118.9 . . ?
C10 N2 H2 118.9 . . ?
N1 C5 C4 119.4(7) . . ?
N1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C3 C11 C12 113.7(6) . . ?
C3 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C3 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C1 C2 C3 120.1(8) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
N2 C6 C7 120.7(8) . . ?
N2 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
N1 C1 C2 120.9(8) . . ?
N1 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.161
####################################################################### 
# 
# 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_C26H34Cu4I8N4O
_database_code_depnum_ccdc_archive 'CCDC 1528381'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H34Cu4I8N4O
_chemical_formula_sum            'C26 H30 Cu4 I8 N4 O'
_chemical_formula_weight         1683.90

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'
O O 0.0106 0.0060 '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

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                   14.713(2)
_cell_length_b                   18.652(3)
_cell_length_c                   29.986(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.489(2)
_cell_angle_gamma                90.00
_cell_volume                     8226(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.63

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6096
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4443
_exptl_absorpt_correction_T_max  0.4991
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46601
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.67
_reflns_number_total             9504
_reflns_number_gt                8147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0364P)²+67.9268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9504
_refine_ls_number_parameters     394
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.59923(6) -0.00537(5) 0.63856(3) 0.0499(2) Uani 1 1 d . . .
Cu2 Cu 0.60994(6) 0.12979(5) 0.58792(3) 0.0510(2) Uani 1 1 d . . .
Cu3 Cu 0.74984(6) 0.03312(6) 0.58600(4) 0.0636(3) Uani 1 1 d . . .
Cu4 Cu 0.90187(7) 0.06614(7) 0.62014(4) 0.0837(4) Uani 1 1 d . . .
I1 I 0.53863(3) 0.11693(2) 0.668712(13) 0.03824(9) Uani 1 1 d . . .
I2 I 0.59821(2) -0.00387(2) 0.549112(12) 0.03399(9) Uani 1 1 d . . .
I3 I 0.77145(2) -0.02681(2) 0.671111(12) 0.03612(9) Uani 1 1 d . . .
I4 I 0.53418(3) 0.22146(2) 0.532918(14) 0.04178(10) Uani 1 1 d . . .
I6 I 0.49401(3) -0.11336(2) 0.663082(15) 0.04618(11) Uani 1 1 d . . .
I5 I 0.90008(3) -0.01508(3) 0.550159(15) 0.05385(13) Uani 1 1 d . . .
I7 I 0.78574(3) 0.17725(2) 0.594911(15) 0.04165(10) Uani 1 1 d . . .
I8 I 1.02718(3) 0.11598(2) 0.669272(15) 0.04732(11) Uani 1 1 d . . .
N1 N 0.1915(4) -0.1388(3) 0.5418(2) 0.0487(13) Uani 1 1 d . . .
C21 C 1.5640(4) 0.3555(3) 0.6703(2) 0.0391(13) Uani 1 1 d . . .
C8 C 0.2569(4) -0.0168(3) 0.58316(19) 0.0364(12) Uani 1 1 d . . .
C3 C 0.2220(5) 0.1879(3) 0.55109(18) 0.0407(14) Uani 1 1 d . . .
C13 C 0.2848(4) 0.1297(3) 0.5353(2) 0.0385(13) Uani 1 1 d . . .
H13A H 0.3244 0.1494 0.5130 0.046 Uiso 1 1 calc R . .
H13B H 0.2489 0.0919 0.5213 0.046 Uiso 1 1 calc R . .
N4 N 1.7268(5) 0.4173(4) 0.6961(2) 0.0632(18) Uani 1 1 d . . .
C25 C 1.4189(4) 0.2980(3) 0.69414(19) 0.0368(12) Uani 1 1 d . . .
H25A H 1.4537 0.2636 0.7118 0.044 Uiso 1 1 calc R . .
H25B H 1.4043 0.3382 0.7132 0.044 Uiso 1 1 calc R . .
C7 C 0.1648(4) -0.0318(3) 0.5800(2) 0.0428(14) Uani 1 1 d . . .
H7 H 0.1234 -0.0001 0.5921 0.051 Uiso 1 1 calc . . .
C12 C 0.3437(4) 0.0973(3) 0.5737(2) 0.0401(13) Uani 1 1 d . . .
H12A H 0.3924 0.0696 0.5609 0.048 Uiso 1 1 calc R . .
H12B H 0.3714 0.1362 0.5907 0.048 Uiso 1 1 calc R . .
C10 C 0.2809(5) -0.1260(4) 0.5432(3) 0.0564(18) Uani 1 1 d . . .
H10 H 0.3203 -0.1585 0.5303 0.068 Uiso 1 1 calc . . .
C9 C 0.3150(4) -0.0660(4) 0.5634(2) 0.0481(16) Uani 1 1 d . . .
H9 H 0.3774 -0.0577 0.5640 0.058 Uiso 1 1 calc . . .
C16 C 1.2699(4) 0.2394(3) 0.71276(19) 0.0356(12) Uani 1 1 d . . .
C11 C 0.2928(5) 0.0498(4) 0.6053(2) 0.0445(14) Uani 1 1 d . . .
H11A H 0.3332 0.0364 0.6300 0.053 Uiso 1 1 calc R . .
H11B H 0.2425 0.0765 0.6173 0.053 Uiso 1 1 calc R . .
N2 N 0.1130(9) 0.2934(6) 0.5824(2) 0.104(4) Uani 1 1 d . . .
N3 N 1.1576(5) 0.1955(5) 0.7777(2) 0.0680(19) Uani 1 1 d . . .
C26 C 1.4757(4) 0.3243(4) 0.6551(2) 0.0407(13) Uani 1 1 d . . .
H26A H 1.4870 0.2843 0.6353 0.049 Uiso 1 1 calc R . .
H26B H 1.4414 0.3601 0.6383 0.049 Uiso 1 1 calc R . .
C22 C 1.6469(5) 0.3226(4) 0.6610(2) 0.0488(16) Uani 1 1 d . . .
H22 H 1.6477 0.2792 0.6458 0.059 Uiso 1 1 calc . . .
C6 C 0.1339(4) -0.0928(4) 0.5593(2) 0.0477(15) Uani 1 1 d . . .
H6 H 0.0718 -0.1020 0.5575 0.057 Uiso 1 1 calc . . .
C4 C 0.2559(6) 0.2548(4) 0.5614(2) 0.0565(19) Uani 1 1 d . . .
H4 H 0.3173 0.2642 0.5578 0.068 Uiso 1 1 calc . . .
C17 C 1.1910(4) 0.2769(4) 0.7214(2) 0.0482(16) Uani 1 1 d . . .
H17 H 1.1763 0.3179 0.7052 0.058 Uiso 1 1 calc . . .
C20 C 1.5669(5) 0.4201(4) 0.6932(2) 0.0515(16) Uani 1 1 d . . .
H20 H 1.5132 0.4434 0.7000 0.062 Uiso 1 1 calc . . .
C24 C 1.3317(4) 0.2634(3) 0.6765(2) 0.0406(13) Uani 1 1 d . . .
H24A H 1.2993 0.2973 0.6574 0.049 Uiso 1 1 calc R . .
H24B H 1.3471 0.2222 0.6584 0.049 Uiso 1 1 calc R . .
C18 C 1.1351(5) 0.2530(5) 0.7539(3) 0.067(2) Uani 1 1 d . . .
H18 H 1.0811 0.2771 0.7593 0.081 Uiso 1 1 calc . . .
C23 C 1.7270(5) 0.3546(5) 0.6743(3) 0.066(2) Uani 1 1 d . . .
H23 H 1.7819 0.3326 0.6681 0.079 Uiso 1 1 calc . . .
C15 C 1.2904(6) 0.1797(4) 0.7381(3) 0.062(2) Uani 1 1 d . . .
H15 H 1.3431 0.1537 0.7331 0.075 Uiso 1 1 calc . . .
C19 C 1.6494(7) 0.4499(4) 0.7058(3) 0.064(2) Uani 1 1 d . . .
H19 H 1.6509 0.4932 0.7212 0.076 Uiso 1 1 calc . . .
C2 C 0.1303(5) 0.1750(5) 0.5555(3) 0.061(2) Uani 1 1 d . . .
H2 H 0.1049 0.1310 0.5476 0.073 Uiso 1 1 calc . . .
C5 C 0.2006(10) 0.3075(5) 0.5769(3) 0.092(4) Uani 1 1 d . . .
H5 H 0.2239 0.3527 0.5836 0.110 Uiso 1 1 calc . . .
C14 C 1.2328(7) 0.1591(5) 0.7706(3) 0.079(3) Uani 1 1 d . . .
H14 H 1.2465 0.1190 0.7879 0.095 Uiso 1 1 calc . . .
C1 C 0.0768(7) 0.2304(8) 0.5723(3) 0.093(4) Uani 1 1 d . . .
H1 H 0.0151 0.2227 0.5764 0.112 Uiso 1 1 calc . . .
O1 O 1.8608(4) 0.5039(3) 0.7299(2) 0.0694(16) Uani 1 1 d D . .
H1WA H 1.868(5) 0.462(2) 0.741(3) 0.083 Uiso 1 1 d D . .
H1WB H 1.910(3) 0.511(4) 0.716(3) 0.083 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.6187(10) . ?
Cu1 I6 2.6560(10) . ?
Cu1 I2 2.6820(10) . ?
Cu1 I3 2.7212(10) . ?
Cu1 Cu3 2.8446(14) . ?
Cu1 Cu2 2.9494(13) . ?
Cu2 I4 2.6059(10) . ?
Cu2 I1 2.6757(10) . ?
Cu2 I7 2.7368(10) . ?
Cu2 Cu3 2.7383(13) . ?
Cu2 I2 2.7548(10) . ?
Cu3 Cu4 2.5124(13) . ?
Cu3 I2 2.5590(10) . ?
Cu3 I5 2.6406(10) . ?
Cu3 I7 2.7515(12) . ?
Cu3 I3 2.7967(13) . ?
Cu4 I8 2.5085(11) . ?
Cu4 I5 2.5879(12) . ?
Cu4 I7 2.7784(13) . ?
Cu4 I3 3.0293(16) . ?
N1 C6 1.324(9) . ?
N1 C10 1.336(9) . ?
C21 C20 1.386(9) . ?
C21 C22 1.401(9) . ?
C21 C26 1.485(9) . ?
C8 C7 1.385(8) . ?
C8 C9 1.396(9) . ?
C8 C11 1.498(9) . ?
C3 C4 1.375(10) . ?
C3 C2 1.381(10) . ?
C3 C13 1.510(8) . ?
C13 C12 1.547(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N4 C19 1.330(11) . ?
N4 C23 1.339(12) . ?
C25 C24 1.519(8) . ?
C25 C26 1.536(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C7 C6 1.367(10) . ?
C7 H7 0.9300 . ?
C12 C11 1.510(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 C9 1.364(11) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C16 C15 1.378(9) . ?
C16 C17 1.385(9) . ?
C16 C24 1.502(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N2 C1 1.322(16) . ?
N2 C5 1.330(17) . ?
N3 C14 1.320(12) . ?
N3 C18 1.325(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22 C23 1.370(11) . ?
C22 H22 0.9300 . ?
C6 H6 0.9300 . ?
C4 C5 1.366(11) . ?
C4 H4 0.9300 . ?
C17 C18 1.367(11) . ?
C17 H17 0.9300 . ?
C20 C19 1.378(11) . ?
C20 H20 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C15 C14 1.363(12) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C2 C1 1.399(14) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?
O1 H1WA 0.849(10) . ?
O1 H1WB 0.851(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 I6 111.03(3) . . ?
I1 Cu1 I2 110.06(3) . . ?
I6 Cu1 I2 107.26(3) . . ?
I1 Cu1 I3 109.05(3) . . ?
I6 Cu1 I3 109.47(3) . . ?
I2 Cu1 I3 109.95(3) . . ?
I1 Cu1 Cu3 104.39(4) . . ?
I6 Cu1 Cu3 144.38(4) . . ?
I2 Cu1 Cu3 55.07(3) . . ?
I3 Cu1 Cu3 60.28(3) . . ?
I1 Cu1 Cu2 57.07(3) . . ?
I6 Cu1 Cu2 146.12(4) . . ?
I2 Cu1 Cu2 58.34(3) . . ?
I3 Cu1 Cu2 104.39(3) . . ?
Cu3 Cu1 Cu2 56.37(3) . . ?
I4 Cu2 I1 117.42(4) . . ?
I4 Cu2 I7 102.95(3) . . ?
I1 Cu2 I7 110.59(3) . . ?
I4 Cu2 Cu3 136.73(4) . . ?
I1 Cu2 Cu3 105.82(4) . . ?
I7 Cu2 Cu3 60.34(3) . . ?
I4 Cu2 I2 107.78(3) . . ?
I1 Cu2 I2 106.24(3) . . ?
I7 Cu2 I2 111.95(3) . . ?
Cu3 Cu2 I2 55.53(3) . . ?
I4 Cu2 Cu1 149.20(4) . . ?
I1 Cu2 Cu1 55.23(3) . . ?
I7 Cu2 Cu1 107.47(3) . . ?
Cu3 Cu2 Cu1 59.88(3) . . ?
I2 Cu2 Cu1 55.97(3) . . ?
Cu4 Cu3 I2 177.73(5) . . ?
Cu4 Cu3 I5 60.23(3) . . ?
I2 Cu3 I5 117.51(4) . . ?
Cu4 Cu3 Cu2 119.46(5) . . ?
I2 Cu3 Cu2 62.56(3) . . ?
I5 Cu3 Cu2 150.51(5) . . ?
Cu4 Cu3 I7 63.53(4) . . ?
I2 Cu3 I7 117.93(4) . . ?
I5 Cu3 I7 102.21(4) . . ?
Cu2 Cu3 I7 59.80(3) . . ?
Cu4 Cu3 I3 69.34(4) . . ?
I2 Cu3 I3 111.34(4) . . ?
I5 Cu3 I3 99.14(4) . . ?
Cu2 Cu3 I3 108.16(4) . . ?
I7 Cu3 I3 106.55(4) . . ?
Cu4 Cu3 Cu1 122.29(6) . . ?
I2 Cu3 Cu1 59.23(3) . . ?
I5 Cu3 Cu1 144.29(5) . . ?
Cu2 Cu3 Cu1 63.75(3) . . ?
I7 Cu3 Cu1 110.07(4) . . ?
I3 Cu3 Cu1 57.67(3) . . ?
I8 Cu4 Cu3 164.41(6) . . ?
I8 Cu4 I5 133.24(5) . . ?
Cu3 Cu4 I5 62.34(3) . . ?
I8 Cu4 I7 108.72(5) . . ?
Cu3 Cu4 I7 62.43(4) . . ?
I5 Cu4 I7 102.86(4) . . ?
I8 Cu4 I3 112.42(5) . . ?
Cu3 Cu4 I3 59.75(4) . . ?
I5 Cu4 I3 94.63(4) . . ?
I7 Cu4 I3 99.85(4) . . ?
Cu1 I1 Cu2 67.70(3) . . ?
Cu3 I2 Cu1 65.70(3) . . ?
Cu3 I2 Cu2 61.91(3) . . ?
Cu1 I2 Cu2 65.69(3) . . ?
Cu1 I3 Cu3 62.05(3) . . ?
Cu1 I3 Cu4 109.34(3) . . ?
Cu3 I3 Cu4 50.90(3) . . ?
Cu4 I5 Cu3 57.43(3) . . ?
Cu2 I7 Cu3 59.86(3) . . ?
Cu2 I7 Cu4 110.66(4) . . ?
Cu3 I7 Cu4 54.04(3) . . ?
C6 N1 C10 120.8(6) . . ?
C20 C21 C22 117.6(6) . . ?
C20 C21 C26 120.6(6) . . ?
C22 C21 C26 121.8(6) . . ?
C7 C8 C9 116.6(6) . . ?
C7 C8 C11 122.1(6) . . ?
C9 C8 C11 121.3(6) . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 C13 120.1(6) . . ?
C2 C3 C13 120.9(6) . . ?
C3 C13 C12 112.5(5) . . ?
C3 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C3 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C19 N4 C23 121.3(7) . . ?
C24 C25 C26 110.0(5) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C11 C12 C13 114.8(5) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
N1 C10 C9 120.7(6) . . ?
N1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C15 C16 C17 118.5(6) . . ?
C15 C16 C24 120.8(6) . . ?
C17 C16 C24 120.7(6) . . ?
C8 C11 C12 112.6(5) . . ?
C8 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C8 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C1 N2 C5 122.2(8) . . ?
C14 N3 C18 121.9(7) . . ?
C21 C26 C25 112.4(5) . . ?
C21 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C21 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N1 C6 C7 120.7(6) . . ?
N1 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C5 C4 C3 120.9(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C24 C25 113.3(5) . . ?
C16 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C16 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N3 C18 C17 120.0(7) . . ?
N3 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N4 C23 C22 120.7(8) . . ?
N4 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C14 C15 C16 119.4(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N4 C19 C20 120.5(7) . . ?
N4 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C3 C2 C1 117.8(9) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
N2 C5 C4 119.2(10) . . ?
N2 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N3 C14 C15 120.7(7) . . ?
N3 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N2 C1 C2 120.8(10) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
H1WA O1 H1WB 103.9(17) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.629
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.140
