# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_y33-5
_database_code_depnum_ccdc_archive 'CCDC 1041633'
_audit_update_record             
;
2014-12-31 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 Cu7 I8 N8'
_chemical_formula_weight         1904.65

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           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.9051(15)
_cell_length_b                   25.9051(15)
_cell_length_c                   20.4603(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11890.9(13)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1751
_cell_measurement_theta_min      2.7000
_cell_measurement_theta_max      25.9390

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7839
_exptl_absorpt_coefficient_mu    7.460
_exptl_absorpt_correction_T_min  0.12460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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.
;

_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'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6874
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4616
_reflns_number_gt                2936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0674P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4616
_refine_ls_number_parameters     214
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.01751(9) 0.39113(9) 0.41815(9) 0.0516(5) Uani 1 1 d . . .
Cu2 Cu -0.04557(8) 0.26587(8) 0.41165(9) 0.0503(5) Uani 1 1 d . . .
Cu3 Cu 0.01120(8) 0.34140(9) 0.19442(9) 0.0510(5) Uani 1 1 d . . .
Cu4 Cu 0.0000 0.5000 1.0000 0.0398(6) Uani 1 2 d S . .
I1 I 0.03851(4) 0.33048(4) 0.32382(4) 0.0348(3) Uani 1 1 d . . .
I2 I -0.00018(5) 0.22443(5) 0.49807(4) 0.0446(3) Uani 1 1 d . . .
I3 I -0.08947(5) 0.33911(5) 0.17750(5) 0.0473(3) Uani 1 1 d . . .
I4 I -0.09296(4) 0.32682(5) 0.46815(5) 0.0466(3) Uani 1 1 d . . .
C1 C -0.1269(8) 0.2126(8) 0.3001(8) 0.089(7) Uani 1 1 d . . .
H1A H -0.1403 0.2405 0.3078 0.106 Uiso 1 1 d R . .
H1B H -0.0899 0.2329 0.2765 0.106 Uiso 1 1 d R . .
C2 C -0.1723(9) 0.1639(8) 0.2592(8) 0.095(8) Uani 1 1 d . . .
H2A H -0.1528 0.1579 0.2225 0.114 Uiso 1 1 d R . .
H2B H -0.2007 0.1742 0.2428 0.114 Uiso 1 1 d R . .
C3 C -0.1013(9) 0.1481(9) 0.3471(12) 0.120(9) Uani 1 1 d . . .
H3A H -0.0671 0.1636 0.3190 0.144 Uiso 1 1 d R . .
H3B H -0.0921 0.1350 0.3871 0.144 Uiso 1 1 d R . .
C4 C -0.1563(10) 0.0965(9) 0.3135(11) 0.112(8) Uani 1 1 d . . .
H4A H -0.1736 0.0627 0.3424 0.134 Uiso 1 1 d R . .
H4B H -0.1434 0.0853 0.2746 0.134 Uiso 1 1 d R . .
C5 C -0.1704(8) 0.1655(8) 0.3983(8) 0.072(6) Uani 1 1 d . . .
H5A H -0.1649 0.1454 0.4347 0.086 Uiso 1 1 d R . .
H5B H -0.1795 0.1947 0.4152 0.086 Uiso 1 1 d R . .
C6 C -0.2213(7) 0.1211(8) 0.3569(8) 0.069(6) Uani 1 1 d . . .
H6A H -0.2485 0.1354 0.3493 0.083 Uiso 1 1 d R . .
H6B H -0.2423 0.0839 0.3799 0.083 Uiso 1 1 d R . .
C7 C 0.1206(6) 0.5609(10) 0.9545(9) 0.098(7) Uani 1 1 d DU . .
H0A H 0.1202 0.5279 0.9557 0.117 Uiso 1 1 d R . .
C8 C 0.1707(6) 0.5827(7) 0.9108(8) 0.058(5) Uani 1 1 d . . .
H8A H 0.1671 0.6093 0.8810 0.070 Uiso 1 1 d R . .
H8B H 0.1689 0.5504 0.8858 0.070 Uiso 1 1 d R . .
C9 C 0.2299(8) 0.6149(14) 0.9447(13) 0.167(15) Uani 1 1 d . . .
H0C H 0.2464 0.6513 0.9335 0.200 Uiso 1 1 d R . .
H0D H 0.2507 0.6011 0.9284 0.200 Uiso 1 1 d R . .
C10 C 0.2343(16) 0.6148(17) 1.0128(17) 0.198(16) Uani 1 1 d U . .
H0E H 0.2583 0.6503 1.0248 0.237 Uiso 1 1 d R . .
H0F H 0.2512 0.5946 1.0208 0.237 Uiso 1 1 d R . .
C11 C 0.1811(7) 0.5890(9) 1.0535(8) 0.070(6) Uani 1 1 d . . .
H11A H 0.1842 0.6200 1.0818 0.084 Uiso 1 1 d R . .
H11B H 0.1817 0.5590 1.0805 0.084 Uiso 1 1 d R . .
C12 C 0.1254(6) 0.5597(11) 1.0186(8) 0.111(9) Uani 1 1 d D . .
H0B H 0.1262 0.5928 1.0172 0.133 Uiso 1 1 d R . .
N1 N -0.1157(5) 0.1952(5) 0.3614(6) 0.044(3) Uani 1 1 d . . .
N2 N -0.2022(5) 0.1106(5) 0.2957(5) 0.038(3) Uani 1 1 d . . .
N3 N 0.0595(5) 0.5285(5) 0.9254(5) 0.044(3) Uani 1 1 d D . .
N4 N 0.0714(5) 0.5367(5) 1.0598(6) 0.047(3) Uani 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 N2 2.097(11) 18 ?
Cu1 I3 2.583(2) 6_455 ?
Cu1 I4 2.691(2) . ?
Cu1 I1 2.710(2) . ?
Cu1 Cu3 2.748(3) 6_455 ?
Cu1 Cu2 2.814(3) . ?
Cu2 N1 2.094(11) . ?
Cu2 I2 2.631(2) . ?
Cu2 I1 2.670(2) . ?
Cu2 I4 2.697(2) . ?
Cu2 Cu3 2.716(3) 6_455 ?
Cu3 I3 2.602(2) . ?
Cu3 I2 2.641(2) 8_554 ?
Cu3 I4 2.683(2) 8_554 ?
Cu3 Cu2 2.716(3) 8_554 ?
Cu3 Cu1 2.748(3) 8_554 ?
Cu3 I1 2.791(2) . ?
Cu4 N4 2.015(10) . ?
Cu4 N4 2.015(10) 10_567 ?
Cu4 N3 2.028(11) 10_567 ?
Cu4 N3 2.028(11) . ?
I2 Cu3 2.641(2) 6_455 ?
I3 Cu1 2.583(2) 8_554 ?
I4 Cu3 2.683(2) 6_455 ?
C1 N1 1.410(18) . ?
C1 C2 1.48(2) . ?
C2 N2 1.413(18) . ?
C3 N1 1.47(2) . ?
C3 C4 1.54(2) . ?
C4 N2 1.46(2) . ?
C5 N1 1.443(19) . ?
C5 C6 1.50(2) . ?
C6 N2 1.420(17) . ?
C7 C12 1.32(2) . ?
C7 C8 1.44(2) . ?
C7 N3 1.495(9) . ?
C8 C9 1.50(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.45(3) . ?
C11 C12 1.44(2) . ?
C12 N4 1.480(9) . ?
N2 Cu1 2.097(11) 17_445 ?

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
N2 Cu1 I3 112.3(3) 18 6_455 ?
N2 Cu1 I4 106.4(3) 18 . ?
I3 Cu1 I4 109.66(7) 6_455 . ?
N2 Cu1 I1 105.7(3) 18 . ?
I3 Cu1 I1 110.87(8) 6_455 . ?
I4 Cu1 I1 111.80(8) . . ?
N2 Cu1 Cu3 150.6(3) 18 6_455 ?
I3 Cu1 Cu3 58.32(6) 6_455 6_455 ?
I4 Cu1 Cu3 59.10(6) . 6_455 ?
I1 Cu1 Cu3 103.55(8) . 6_455 ?
N2 Cu1 Cu2 139.5(3) 18 . ?
I3 Cu1 Cu2 108.18(8) 6_455 . ?
I4 Cu1 Cu2 58.63(6) . . ?
I1 Cu1 Cu2 57.78(6) . . ?
Cu3 Cu1 Cu2 58.44(7) 6_455 . ?
N1 Cu2 I2 110.1(4) . . ?
N1 Cu2 I1 107.2(3) . . ?
I2 Cu2 I1 108.49(8) . . ?
N1 Cu2 I4 105.8(4) . . ?
I2 Cu2 I4 112.20(7) . . ?
I1 Cu2 I4 112.89(7) . . ?
N1 Cu2 Cu3 147.2(3) . 6_455 ?
I2 Cu2 Cu3 59.18(6) . 6_455 ?
I1 Cu2 Cu3 105.54(8) . 6_455 ?
I4 Cu2 Cu3 59.43(6) . 6_455 ?
N1 Cu2 Cu1 141.3(4) . . ?
I2 Cu2 Cu1 108.57(7) . . ?
I1 Cu2 Cu1 59.17(6) . . ?
I4 Cu2 Cu1 58.42(6) . . ?
Cu3 Cu2 Cu1 59.58(7) 6_455 . ?
I3 Cu3 I2 116.54(8) . 8_554 ?
I3 Cu3 I4 109.34(7) . 8_554 ?
I2 Cu3 I4 112.34(7) 8_554 8_554 ?
I3 Cu3 Cu2 110.63(8) . 8_554 ?
I2 Cu3 Cu2 58.82(6) 8_554 8_554 ?
I4 Cu3 Cu2 59.94(6) 8_554 8_554 ?
I3 Cu3 Cu1 57.66(6) . 8_554 ?
I2 Cu3 Cu1 110.25(8) 8_554 8_554 ?
I4 Cu3 Cu1 59.39(6) 8_554 8_554 ?
Cu2 Cu3 Cu1 61.98(7) 8_554 8_554 ?
I3 Cu3 I1 115.21(7) . . ?
I2 Cu3 I1 98.73(7) 8_554 . ?
I4 Cu3 I1 103.69(7) 8_554 . ?
Cu2 Cu3 I1 134.15(8) 8_554 . ?
Cu1 Cu3 I1 150.20(9) 8_554 . ?
N4 Cu4 N4 180.0(5) . 10_567 ?
N4 Cu4 N3 93.8(4) . 10_567 ?
N4 Cu4 N3 86.2(4) 10_567 10_567 ?
N4 Cu4 N3 86.2(4) . . ?
N4 Cu4 N3 93.8(4) 10_567 . ?
N3 Cu4 N3 180.000(3) 10_567 . ?
Cu2 I1 Cu1 63.05(6) . . ?
Cu2 I1 Cu3 122.22(6) . . ?
Cu1 I1 Cu3 118.83(6) . . ?
Cu2 I2 Cu3 62.00(6) . 6_455 ?
Cu1 I3 Cu3 64.02(6) 8_554 . ?
Cu3 I4 Cu1 61.51(6) 6_455 . ?
Cu3 I4 Cu2 60.62(6) 6_455 . ?
Cu1 I4 Cu2 62.95(6) . . ?
N1 C1 C2 115.7(15) . . ?
N2 C2 C1 110.4(13) . . ?
N1 C3 C4 107.6(16) . . ?
N2 C4 C3 114.1(16) . . ?
N1 C5 C6 111.3(13) . . ?
N2 C6 C5 112.9(13) . . ?
C12 C7 C8 123.3(14) . . ?
C12 C7 N3 118.0(16) . . ?
C8 C7 N3 117.8(15) . . ?
C7 C8 C9 113.6(16) . . ?
C10 C9 C8 121(2) . . ?
C9 C10 C11 121(3) . . ?
C12 C11 C10 115.4(19) . . ?
C7 C12 C11 124.2(14) . . ?
C7 C12 N4 119.5(15) . . ?
C11 C12 N4 115.3(14) . . ?
C1 N1 C5 109.4(14) . . ?
C1 N1 C3 105.4(15) . . ?
C5 N1 C3 104.5(15) . . ?
C1 N1 Cu2 112.7(10) . . ?
C5 N1 Cu2 113.6(9) . . ?
C3 N1 Cu2 110.7(10) . . ?
C2 N2 C6 110.6(14) . . ?
C2 N2 C4 105.1(15) . . ?
C6 N2 C4 103.5(14) . . ?
C2 N2 Cu1 115.0(9) . 17_445 ?
C6 N2 Cu1 108.7(9) . 17_445 ?
C4 N2 Cu1 113.3(10) . 17_445 ?
C7 N3 Cu4 107.6(10) . . ?
C12 N4 Cu4 107.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.267

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 690.2 -8.3
2 0.333 0.667 0.167 152.0 3.8
3 0.667 0.333 0.333 700.7 -10.4
4 0.000 0.000 0.500 150.5 3.9
5 0.333 0.667 0.667 700.6 -10.6
6 0.667 0.333 0.833 151.9 3.9
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_y44-1
_database_code_depnum_ccdc_archive 'CCDC 1041634'
_audit_update_record             
;
2014-12-31 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H29 Cu4 I4 N4'
_chemical_formula_weight         1027.18

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I422

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

_cell_length_a                   18.5097(3)
_cell_length_b                   18.5097(3)
_cell_length_c                   36.1113(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12372.1(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5925
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      25.5250

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.3110
_exptl_crystal_size_mid          0.1520
_exptl_crystal_size_min          0.1230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7600
_exptl_absorpt_coefficient_mu    6.713
_exptl_absorpt_correction_T_min  0.49457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14340
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5431
_reflns_number_gt                4446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0462P)²+102.0133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_number_reflns         5431
_refine_ls_number_parameters     210
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.068
_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 1.76457(4) 1.64404(4) 0.95643(2) 0.0520(2) Uani 1 1 d . . .
I2 I 1.84749(5) 1.83337(4) 0.89987(3) 0.0737(3) Uani 1 1 d . . .
I4 I 1.75977(5) 1.64941(5) 0.82871(2) 0.0640(2) Uani 1 1 d . . .
I3 I 1.96369(4) 1.61314(5) 0.88237(2) 0.0583(2) Uani 1 1 d . . .
Cu1 Cu 1.82229(7) 1.59816(7) 0.89202(4) 0.0558(4) Uani 1 1 d . . .
Cu2 Cu 1.75501(7) 1.72487(8) 0.89291(4) 0.0578(4) Uani 1 1 d . . .
Cu3 Cu 1.88368(8) 1.70740(9) 0.92791(4) 0.0608(4) Uani 1 1 d . . .
Cu4 Cu 1.88185(10) 1.71711(11) 0.85499(5) 0.0825(5) Uani 1 1 d . . .
N1 N 1.9543(5) 1.7138(5) 0.9725(3) 0.051(2) Uani 1 1 d . . .
N2 N 1.5114(4) 1.7969(4) 0.8928(2) 0.045(2) Uani 1 1 d . . .
N3 N 1.6466(4) 1.7589(4) 0.8934(2) 0.046(2) Uani 1 1 d . . .
N4 N 1.9160(11) 1.7629(12) 0.8074(6) 0.157(7) Uiso 1 1 d D . .
C1 C 1.9706(7) 1.6411(7) 0.9860(4) 0.069(4) Uani 1 1 d . . .
H1B H 1.9265 1.6177 0.9931 0.104 Uiso 1 1 d R . .
H1C H 1.9927 1.6149 0.9660 0.104 Uiso 1 1 d R . .
C2 C 2.0250(6) 1.7486(7) 0.9623(3) 0.058(3) Uani 1 1 d . . .
H2B H 2.0471 1.7190 0.9436 0.086 Uiso 1 1 d R . .
H2C H 2.0170 1.7962 0.9525 0.086 Uiso 1 1 d R . .
C7 C 1.6276(6) 1.7980(8) 0.9270(3) 0.063(3) Uani 1 1 d . . .
H7A H 1.6594 1.8385 0.9301 0.075 Uiso 1 1 d R . .
H7B H 1.6344 1.7661 0.9476 0.075 Uiso 1 1 d R . .
C4 C 1.5496(5) 1.8254(7) 0.8594(3) 0.054(3) Uani 1 1 d . . .
H4A H 1.5448 1.8770 0.8582 0.065 Uiso 1 1 d R . .
H4B H 1.5277 1.8049 0.8378 0.065 Uiso 1 1 d R . .
C3 C 1.9257(6) 1.7538(7) 1.0047(3) 0.056(3) Uani 1 1 d . . .
H3B H 1.9140 1.8023 0.9974 0.084 Uiso 1 1 d R . .
H3C H 1.8829 1.7300 1.0134 0.084 Uiso 1 1 d R . .
C6 C 1.5480(6) 1.8246(7) 0.9264(3) 0.058(3) Uani 1 1 d . . .
H6A H 1.5227 1.8066 0.9477 0.069 Uiso 1 1 d R . .
H6B H 1.5468 1.8764 0.9270 0.069 Uiso 1 1 d R . .
C5 C 1.5206(6) 1.7172(5) 0.8925(4) 0.055(3) Uani 1 1 d . . .
H5A H 1.4986 1.6982 0.8705 0.066 Uiso 1 1 d R . .
H5B H 1.4968 1.6965 0.9136 0.066 Uiso 1 1 d R . .
C8 C 1.6291(6) 1.8029(7) 0.8610(3) 0.055(3) Uani 1 1 d . . .
H8A H 1.6419 1.7764 0.8391 0.066 Uiso 1 1 d R . .
H8B H 1.6581 1.8459 0.8617 0.066 Uiso 1 1 d R . .
C9 C 1.5987(6) 1.6976(6) 0.8919(4) 0.056(3) Uani 1 1 d . . .
H9A H 1.6080 1.6678 0.9132 0.067 Uiso 1 1 d R . .
H9B H 1.6098 1.6696 0.8703 0.067 Uiso 1 1 d R . .
C10 C 1.9883(12) 1.7620(14) 0.7907(7) 0.146(8) Uiso 1 1 d D . .
H10A H 1.9946 1.7114 0.7858 0.175 Uiso 1 1 d R . .
C11 C 2.0435(16) 1.7742(19) 0.8122(9) 0.196(13) Uiso 1 1 d . . .
H11A H 2.0394 1.7541 0.8366 0.235 Uiso 1 1 d R . .
H11B H 2.0451 1.8259 0.8140 0.235 Uiso 1 1 d R . .
C12 C 2.113(2) 1.752(2) 0.7911(10) 0.221(14) Uiso 1 1 d . . .
H12A H 2.1119 1.6999 0.7900 0.265 Uiso 1 1 d R . .
H12B H 2.1565 1.7664 0.8036 0.265 Uiso 1 1 d R . .
C13 C 2.1147(16) 1.7822(15) 0.7559(8) 0.173(11) Uiso 1 1 d . . .
H0A H 2.1504 1.7648 0.7441 0.208 Uiso 1 1 d R . .
H0B H 2.1226 1.8272 0.7582 0.208 Uiso 1 1 d R . .
C14 C 2.0497(19) 1.769(2) 0.7328(10) 0.229(16) Uiso 1 1 d . . .
H14A H 2.0430 1.7200 0.7255 0.275 Uiso 1 1 d R . .
H14B H 2.0553 1.7985 0.7110 0.275 Uiso 1 1 d R . .
C15 C 1.9862(16) 1.7950(14) 0.7525(7) 0.157(9) Uiso 1 1 d . . .
H15A H 1.9909 1.8460 0.7568 0.189 Uiso 1 1 d R . .
H15B H 1.9421 1.7869 0.7392 0.189 Uiso 1 1 d 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
I1 Cu1 2.6966(17) . ?
I1 Cu3 2.7012(18) . ?
I1 Cu2 2.7442(17) . ?
I2 Cu3 2.6289(18) . ?
I2 Cu2 2.6507(16) . ?
I2 Cu4 2.768(2) . ?
I4 Cu2 2.7081(18) . ?
I4 Cu1 2.7325(17) . ?
I4 Cu4 2.753(2) . ?
I3 Cu4 2.641(2) . ?
I3 Cu1 2.6549(15) . ?
I3 Cu3 2.8181(18) . ?
Cu1 N2 2.082(8) 4_585 ?
Cu1 Cu2 2.6557(19) . ?
Cu1 Cu3 2.657(2) . ?
Cu1 Cu4 2.802(2) . ?
Cu2 N3 2.103(8) . ?
Cu2 Cu3 2.716(2) . ?
Cu2 Cu4 2.722(2) . ?
Cu3 N1 2.077(9) . ?
Cu3 Cu4 2.640(2) . ?
Cu4 N4 2.02(2) . ?
N1 C1 1.464(15) . ?
N1 C3 1.477(15) . ?
N1 C2 1.505(14) . ?
N2 C6 1.482(14) . ?
N2 C5 1.484(12) . ?
N2 C4 1.493(14) . ?
N2 Cu1 2.082(8) 2_855 ?
N3 C9 1.443(13) . ?
N3 C7 1.455(14) . ?
N3 C8 1.462(14) . ?
N4 C10 1.468(10) . ?
C1 C1 1.49(2) 7_957 ?
C1 H1B 0.9600 . ?
C1 H1C 0.9599 . ?
C2 C3 1.506(16) 7_957 ?
C2 H2B 0.9600 . ?
C2 H2C 0.9601 . ?
C7 C6 1.553(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9599 . ?
C4 C8 1.531(14) . ?
C4 H4A 0.9601 . ?
C4 H4B 0.9602 . ?
C3 C2 1.506(16) 7_957 ?
C3 H3B 0.9600 . ?
C3 H3C 0.9602 . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9601 . ?
C5 C9 1.490(15) . ?
C5 H5A 0.9598 . ?
C5 H5B 0.9601 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9601 . ?
C9 H9A 0.9602 . ?
C9 H9B 0.9597 . ?
C10 C11 1.30(3) . ?
C10 C15 1.51(3) . ?
C10 H10A 0.9601 . ?
C11 C12 1.56(4) . ?
C11 H11A 0.9602 . ?
C11 H11B 0.9599 . ?
C12 C13 1.39(4) . ?
C12 H12A 0.9598 . ?
C12 H12B 0.9600 . ?
C13 C14 1.48(4) . ?
C13 H0A 0.8500 . ?
C13 H0B 0.8499 . ?
C14 C15 1.45(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9599 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9599 . ?

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
Cu1 I1 Cu3 58.97(5) . . ?
Cu1 I1 Cu2 58.42(4) . . ?
Cu3 I1 Cu2 59.82(4) . . ?
Cu3 I2 Cu2 61.91(5) . . ?
Cu3 I2 Cu4 58.50(5) . . ?
Cu2 I2 Cu4 60.25(5) . . ?
Cu2 I4 Cu1 58.43(4) . . ?
Cu2 I4 Cu4 59.78(5) . . ?
Cu1 I4 Cu4 61.44(5) . . ?
Cu4 I3 Cu1 63.88(5) . . ?
Cu4 I3 Cu3 57.72(5) . . ?
Cu1 I3 Cu3 57.99(5) . . ?
N2 Cu1 I3 109.0(2) 4_585 . ?
N2 Cu1 Cu2 138.9(2) 4_585 . ?
I3 Cu1 Cu2 111.82(6) . . ?
N2 Cu1 Cu3 146.3(3) 4_585 . ?
I3 Cu1 Cu3 64.09(5) . . ?
Cu2 Cu1 Cu3 61.48(5) . . ?
N2 Cu1 I1 101.9(2) 4_585 . ?
I3 Cu1 I1 118.10(6) . . ?
Cu2 Cu1 I1 61.68(5) . . ?
Cu3 Cu1 I1 60.60(5) . . ?
N2 Cu1 I4 104.7(2) 4_585 . ?
I3 Cu1 I4 105.75(6) . . ?
Cu2 Cu1 I4 60.32(5) . . ?
Cu3 Cu1 I4 108.97(6) . . ?
I1 Cu1 I4 116.39(5) . . ?
N2 Cu1 Cu4 149.4(3) 4_585 . ?
I3 Cu1 Cu4 57.82(5) . . ?
Cu2 Cu1 Cu4 59.75(6) . . ?
Cu3 Cu1 Cu4 57.76(6) . . ?
I1 Cu1 Cu4 108.67(6) . . ?
I4 Cu1 Cu4 59.64(6) . . ?
N3 Cu2 I2 112.8(2) . . ?
N3 Cu2 Cu1 135.4(2) . . ?
I2 Cu2 Cu1 111.56(6) . . ?
N3 Cu2 I4 101.1(2) . . ?
I2 Cu2 I4 116.81(6) . . ?
Cu1 Cu2 I4 61.24(5) . . ?
N3 Cu2 Cu3 150.3(3) . . ?
I2 Cu2 Cu3 58.65(5) . . ?
Cu1 Cu2 Cu3 59.28(5) . . ?
I4 Cu2 Cu3 107.97(6) . . ?
N3 Cu2 Cu4 147.5(3) . . ?
I2 Cu2 Cu4 62.01(6) . . ?
Cu1 Cu2 Cu4 62.79(6) . . ?
I4 Cu2 Cu4 60.92(6) . . ?
Cu3 Cu2 Cu4 58.09(6) . . ?
N3 Cu2 I1 102.6(2) . . ?
I2 Cu2 I1 106.99(6) . . ?
Cu1 Cu2 I1 59.89(5) . . ?
I4 Cu2 I1 115.61(6) . . ?
Cu3 Cu2 I1 59.30(5) . . ?
Cu4 Cu2 I1 109.64(6) . . ?
N1 Cu3 I2 114.1(3) . . ?
N1 Cu3 Cu4 141.0(3) . . ?
I2 Cu3 Cu4 63.39(6) . . ?
N1 Cu3 Cu1 133.7(3) . . ?
I2 Cu3 Cu1 112.22(6) . . ?
Cu4 Cu3 Cu1 63.88(7) . . ?
N1 Cu3 I1 104.1(3) . . ?
I2 Cu3 I1 108.90(6) . . ?
Cu4 Cu3 I1 113.54(8) . . ?
Cu1 Cu3 I1 60.43(5) . . ?
N1 Cu3 Cu2 154.9(3) . . ?
I2 Cu3 Cu2 59.44(5) . . ?
Cu4 Cu3 Cu2 61.07(6) . . ?
Cu1 Cu3 Cu2 59.24(5) . . ?
I1 Cu3 Cu2 60.88(5) . . ?
N1 Cu3 I3 99.0(3) . . ?
I2 Cu3 I3 117.27(6) . . ?
Cu4 Cu3 I3 57.78(6) . . ?
Cu1 Cu3 I3 57.92(5) . . ?
I1 Cu3 I3 112.50(6) . . ?
Cu2 Cu3 I3 105.25(6) . . ?
N4 Cu4 Cu3 150.9(6) . . ?
N4 Cu4 I3 116.4(6) . . ?
Cu3 Cu4 I3 64.50(6) . . ?
N4 Cu4 Cu2 132.6(6) . . ?
Cu3 Cu4 Cu2 60.84(6) . . ?
I3 Cu4 Cu2 110.17(7) . . ?
N4 Cu4 I4 98.9(6) . . ?
Cu3 Cu4 I4 108.87(8) . . ?
I3 Cu4 I4 105.56(7) . . ?
Cu2 Cu4 I4 59.30(6) . . ?
N4 Cu4 I2 104.1(7) . . ?
Cu3 Cu4 I2 58.12(6) . . ?
I3 Cu4 I2 118.62(8) . . ?
Cu2 Cu4 I2 57.74(5) . . ?
I4 Cu4 I2 111.54(7) . . ?
N4 Cu4 Cu1 149.3(7) . . ?
Cu3 Cu4 Cu1 58.36(6) . . ?
I3 Cu4 Cu1 58.29(5) . . ?
Cu2 Cu4 Cu1 57.45(5) . . ?
I4 Cu4 Cu1 58.93(5) . . ?
I2 Cu4 Cu1 103.95(7) . . ?
C1 N1 C3 105.8(10) . . ?
C1 N1 C2 107.2(9) . . ?
C3 N1 C2 106.9(9) . . ?
C1 N1 Cu3 109.6(7) . . ?
C3 N1 Cu3 114.4(7) . . ?
C2 N1 Cu3 112.4(7) . . ?
C6 N2 C5 107.3(9) . . ?
C6 N2 C4 108.8(8) . . ?
C5 N2 C4 106.9(9) . . ?
C6 N2 Cu1 112.2(7) . 2_855 ?
C5 N2 Cu1 109.7(6) . 2_855 ?
C4 N2 Cu1 111.8(6) . 2_855 ?
C9 N3 C7 105.8(10) . . ?
C9 N3 C8 105.8(9) . . ?
C7 N3 C8 109.7(9) . . ?
C9 N3 Cu2 110.5(6) . . ?
C7 N3 Cu2 112.8(7) . . ?
C8 N3 Cu2 111.8(6) . . ?
C10 N4 Cu4 129.2(17) . . ?
N1 C1 C1 112.2(6) . 7_957 ?
N1 C1 H1B 109.2 . . ?
C1 C1 H1B 116.2 7_957 . ?
N1 C1 H1C 107.6 . . ?
C1 C1 H1C 101.5 7_957 . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.1(9) . 7_957 ?
N1 C2 H2B 107.4 . . ?
C3 C2 H2B 109.6 7_957 . ?
N1 C2 H2C 110.4 . . ?
C3 C2 H2C 108.9 7_957 . ?
H2B C2 H2C 109.5 . . ?
N3 C7 C6 112.1(9) . . ?
N3 C7 H7A 109.7 . . ?
C6 C7 H7A 109.6 . . ?
N3 C7 H7B 108.1 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C4 C8 109.3(9) . . ?
N2 C4 H4A 110.2 . . ?
C8 C4 H4A 111.2 . . ?
N2 C4 H4B 108.5 . . ?
C8 C4 H4B 109.1 . . ?
H4A C4 H4B 108.5 . . ?
N1 C3 C2 112.0(9) . 7_957 ?
N1 C3 H3B 109.6 . . ?
C2 C3 H3B 114.3 7_957 . ?
N1 C3 H3C 108.9 . . ?
C2 C3 H3C 102.2 7_957 . ?
H3B C3 H3C 109.5 . . ?
N2 C6 C7 109.5(9) . . ?
N2 C6 H6A 108.3 . . ?
C7 C6 H6A 110.0 . . ?
N2 C6 H6B 110.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.4 . . ?
N2 C5 C9 110.7(9) . . ?
N2 C5 H5A 108.8 . . ?
C9 C5 H5A 108.2 . . ?
N2 C5 H5B 109.8 . . ?
C9 C5 H5B 110.9 . . ?
H5A C5 H5B 108.4 . . ?
N3 C8 C4 113.2(9) . . ?
N3 C8 H8A 108.7 . . ?
C4 C8 H8A 110.3 . . ?
N3 C8 H8B 108.4 . . ?
C4 C8 H8B 108.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C5 113.8(9) . . ?
N3 C9 H9A 108.2 . . ?
C5 C9 H9A 107.7 . . ?
N3 C9 H9B 108.8 . . ?
C5 C9 H9B 110.5 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 N4 118(2) . . ?
C11 C10 C15 120(3) . . ?
N4 C10 C15 110(2) . . ?
C11 C10 H10A 100.5 . . ?
N4 C10 H10A 101.3 . . ?
C15 C10 H10A 103.3 . . ?
C10 C11 C12 108(3) . . ?
C10 C11 H11A 114.8 . . ?
C12 C11 H11A 114.4 . . ?
C10 C11 H11B 103.7 . . ?
C12 C11 H11B 105.9 . . ?
H11A C11 H11B 109.0 . . ?
C13 C12 C11 111(3) . . ?
C13 C12 H12A 111.7 . . ?
C11 C12 H12A 105.5 . . ?
C13 C12 H12B 107.3 . . ?
C11 C12 H12B 112.8 . . ?
H12A C12 H12B 108.8 . . ?
C12 C13 C14 116(3) . . ?
C12 C13 H0A 108.8 . . ?
C14 C13 H0A 106.7 . . ?
C12 C13 H0B 108.2 . . ?
C14 C13 H0B 110.6 . . ?
H0A C13 H0B 106.6 . . ?
C15 C14 C13 109(3) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 114.3 . . ?
C15 C14 H14B 107.8 . . ?
C13 C14 H14B 106.6 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C10 107(3) . . ?
C14 C15 H15A 109.1 . . ?
C10 C15 H15A 104.3 . . ?
C14 C15 H15B 113.1 . . ?
C10 C15 H15B 114.6 . . ?
H15A C15 H15B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu4 I3 Cu1 N2 149.1(3) . . . 4_585 ?
Cu3 I3 Cu1 N2 -144.1(3) . . . 4_585 ?
Cu4 I3 Cu1 Cu2 -26.76(7) . . . . ?
Cu3 I3 Cu1 Cu2 39.98(6) . . . . ?
Cu4 I3 Cu1 Cu3 -66.74(6) . . . . ?
Cu4 I3 Cu1 I1 -95.32(8) . . . . ?
Cu3 I3 Cu1 I1 -28.58(6) . . . . ?
Cu4 I3 Cu1 I4 37.06(6) . . . . ?
Cu3 I3 Cu1 I4 103.80(6) . . . . ?
Cu3 I3 Cu1 Cu4 66.74(6) . . . . ?
Cu3 I1 Cu1 N2 149.0(2) . . . 4_585 ?
Cu2 I1 Cu1 N2 -139.6(2) . . . 4_585 ?
Cu3 I1 Cu1 I3 29.60(6) . . . . ?
Cu2 I1 Cu1 I3 101.01(7) . . . . ?
Cu3 I1 Cu1 Cu2 -71.41(5) . . . . ?
Cu2 I1 Cu1 Cu3 71.41(5) . . . . ?
Cu3 I1 Cu1 I4 -97.88(7) . . . . ?
Cu2 I1 Cu1 I4 -26.47(5) . . . . ?
Cu3 I1 Cu1 Cu4 -33.22(6) . . . . ?
Cu2 I1 Cu1 Cu4 38.19(6) . . . . ?
Cu2 I4 Cu1 N2 138.4(2) . . . 4_585 ?
Cu4 I4 Cu1 N2 -151.4(2) . . . 4_585 ?
Cu2 I4 Cu1 I3 -106.48(6) . . . . ?
Cu4 I4 Cu1 I3 -36.24(6) . . . . ?
Cu4 I4 Cu1 Cu2 70.24(6) . . . . ?
Cu2 I4 Cu1 Cu3 -39.02(6) . . . . ?
Cu4 I4 Cu1 Cu3 31.22(7) . . . . ?
Cu2 I4 Cu1 I1 26.85(6) . . . . ?
Cu4 I4 Cu1 I1 97.09(7) . . . . ?
Cu2 I4 Cu1 Cu4 -70.24(6) . . . . ?
Cu3 I2 Cu2 N3 147.9(3) . . . . ?
Cu4 I2 Cu2 N3 -144.3(3) . . . . ?
Cu3 I2 Cu2 Cu1 -27.89(7) . . . . ?
Cu4 I2 Cu2 Cu1 39.95(7) . . . . ?
Cu3 I2 Cu2 I4 -95.56(7) . . . . ?
Cu4 I2 Cu2 I4 -27.72(6) . . . . ?
Cu4 I2 Cu2 Cu3 67.84(6) . . . . ?
Cu3 I2 Cu2 Cu4 -67.84(6) . . . . ?
Cu3 I2 Cu2 I1 35.79(5) . . . . ?
Cu4 I2 Cu2 I1 103.63(7) . . . . ?
N2 Cu1 Cu2 N3 -1.9(5) 4_585 . . . ?
I3 Cu1 Cu2 N3 172.2(4) . . . . ?
Cu3 Cu1 Cu2 N3 -146.7(4) . . . . ?
I1 Cu1 Cu2 N3 -76.7(4) . . . . ?
I4 Cu1 Cu2 N3 75.9(4) . . . . ?
Cu4 Cu1 Cu2 N3 146.0(4) . . . . ?
N2 Cu1 Cu2 I2 172.5(4) 4_585 . . . ?
I3 Cu1 Cu2 I2 -13.43(9) . . . . ?
Cu3 Cu1 Cu2 I2 27.70(7) . . . . ?
I1 Cu1 Cu2 I2 97.70(7) . . . . ?
I4 Cu1 Cu2 I2 -109.65(7) . . . . ?
Cu4 Cu1 Cu2 I2 -39.61(7) . . . . ?
N2 Cu1 Cu2 I4 -77.9(4) 4_585 . . . ?
I3 Cu1 Cu2 I4 96.22(7) . . . . ?
Cu3 Cu1 Cu2 I4 137.35(7) . . . . ?
I1 Cu1 Cu2 I4 -152.64(5) . . . . ?
Cu4 Cu1 Cu2 I4 70.05(6) . . . . ?
N2 Cu1 Cu2 Cu3 144.8(4) 4_585 . . . ?
I3 Cu1 Cu2 Cu3 -41.13(7) . . . . ?
I1 Cu1 Cu2 Cu3 70.01(5) . . . . ?
I4 Cu1 Cu2 Cu3 -137.35(7) . . . . ?
Cu4 Cu1 Cu2 Cu3 -67.30(7) . . . . ?
N2 Cu1 Cu2 Cu4 -147.9(4) 4_585 . . . ?
I3 Cu1 Cu2 Cu4 26.17(7) . . . . ?
Cu3 Cu1 Cu2 Cu4 67.30(7) . . . . ?
I1 Cu1 Cu2 Cu4 137.31(7) . . . . ?
I4 Cu1 Cu2 Cu4 -70.05(6) . . . . ?
N2 Cu1 Cu2 I1 74.8(4) 4_585 . . . ?
I3 Cu1 Cu2 I1 -111.14(7) . . . . ?
Cu3 Cu1 Cu2 I1 -70.01(5) . . . . ?
I4 Cu1 Cu2 I1 152.64(5) . . . . ?
Cu4 Cu1 Cu2 I1 -137.31(7) . . . . ?
Cu1 I4 Cu2 N3 -136.1(2) . . . . ?
Cu4 I4 Cu2 N3 150.9(2) . . . . ?
Cu1 I4 Cu2 I2 101.09(7) . . . . ?
Cu4 I4 Cu2 I2 28.04(6) . . . . ?
Cu4 I4 Cu2 Cu1 -73.05(6) . . . . ?
Cu1 I4 Cu2 Cu3 37.76(6) . . . . ?
Cu4 I4 Cu2 Cu3 -35.29(7) . . . . ?
Cu1 I4 Cu2 Cu4 73.05(6) . . . . ?
Cu1 I4 Cu2 I1 -26.16(5) . . . . ?
Cu4 I4 Cu2 I1 -99.21(7) . . . . ?
Cu1 I1 Cu2 N3 135.6(2) . . . . ?
Cu3 I1 Cu2 N3 -154.5(2) . . . . ?
Cu1 I1 Cu2 I2 -105.48(6) . . . . ?
Cu3 I1 Cu2 I2 -35.51(6) . . . . ?
Cu3 I1 Cu2 Cu1 69.97(6) . . . . ?
Cu1 I1 Cu2 I4 26.54(5) . . . . ?
Cu3 I1 Cu2 I4 96.51(7) . . . . ?
Cu1 I1 Cu2 Cu3 -69.97(6) . . . . ?
Cu1 I1 Cu2 Cu4 -39.81(7) . . . . ?
Cu3 I1 Cu2 Cu4 30.16(7) . . . . ?
Cu2 I2 Cu3 N1 -152.7(3) . . . . ?
Cu4 I2 Cu3 N1 136.8(3) . . . . ?
Cu2 I2 Cu3 Cu4 70.58(7) . . . . ?
Cu2 I2 Cu3 Cu1 28.02(7) . . . . ?
Cu4 I2 Cu3 Cu1 -42.56(7) . . . . ?
Cu2 I2 Cu3 I1 -36.92(6) . . . . ?
Cu4 I2 Cu3 I1 -107.49(8) . . . . ?
Cu4 I2 Cu3 Cu2 -70.58(7) . . . . ?
Cu2 I2 Cu3 I3 92.25(7) . . . . ?
Cu4 I2 Cu3 I3 21.67(6) . . . . ?
N2 Cu1 Cu3 N1 15.8(6) 4_585 . . . ?
I3 Cu1 Cu3 N1 -70.0(4) . . . . ?
Cu2 Cu1 Cu3 N1 152.8(4) . . . . ?
I1 Cu1 Cu3 N1 81.0(4) . . . . ?
I4 Cu1 Cu3 N1 -168.7(4) . . . . ?
Cu4 Cu1 Cu3 N1 -136.8(4) . . . . ?
N2 Cu1 Cu3 I2 -165.1(4) 4_585 . . . ?
I3 Cu1 Cu3 I2 109.16(7) . . . . ?
Cu2 Cu1 Cu3 I2 -28.09(7) . . . . ?
I1 Cu1 Cu3 I2 -99.82(7) . . . . ?
I4 Cu1 Cu3 I2 10.41(9) . . . . ?
Cu4 Cu1 Cu3 I2 42.34(7) . . . . ?
N2 Cu1 Cu3 Cu4 152.6(4) 4_585 . . . ?
I3 Cu1 Cu3 Cu4 66.82(6) . . . . ?
Cu2 Cu1 Cu3 Cu4 -70.42(7) . . . . ?
I1 Cu1 Cu3 Cu4 -142.15(7) . . . . ?
I4 Cu1 Cu3 Cu4 -31.92(7) . . . . ?
N2 Cu1 Cu3 I1 -65.3(4) 4_585 . . . ?
I3 Cu1 Cu3 I1 -151.02(6) . . . . ?
Cu2 Cu1 Cu3 I1 71.73(5) . . . . ?
I4 Cu1 Cu3 I1 110.23(6) . . . . ?
Cu4 Cu1 Cu3 I1 142.15(7) . . . . ?
N2 Cu1 Cu3 Cu2 -137.0(4) 4_585 . . . ?
I3 Cu1 Cu3 Cu2 137.24(7) . . . . ?
I1 Cu1 Cu3 Cu2 -71.73(5) . . . . ?
I4 Cu1 Cu3 Cu2 38.50(6) . . . . ?
Cu4 Cu1 Cu3 Cu2 70.42(7) . . . . ?
N2 Cu1 Cu3 I3 85.7(4) 4_585 . . . ?
Cu2 Cu1 Cu3 I3 -137.24(7) . . . . ?
I1 Cu1 Cu3 I3 151.02(6) . . . . ?
I4 Cu1 Cu3 I3 -98.75(6) . . . . ?
Cu4 Cu1 Cu3 I3 -66.82(6) . . . . ?
Cu1 I1 Cu3 N1 -132.6(3) . . . . ?
Cu2 I1 Cu3 N1 158.3(3) . . . . ?
Cu1 I1 Cu3 I2 105.38(7) . . . . ?
Cu2 I1 Cu3 I2 36.30(6) . . . . ?
Cu1 I1 Cu3 Cu4 36.93(7) . . . . ?
Cu2 I1 Cu3 Cu4 -32.15(7) . . . . ?
Cu2 I1 Cu3 Cu1 -69.08(6) . . . . ?
Cu1 I1 Cu3 Cu2 69.08(6) . . . . ?
Cu1 I1 Cu3 I3 -26.38(5) . . . . ?
Cu2 I1 Cu3 I3 -95.46(7) . . . . ?
N3 Cu2 Cu3 N1 0.4(8) . . . . ?
I2 Cu2 Cu3 N1 81.7(6) . . . . ?
Cu1 Cu2 Cu3 N1 -128.7(6) . . . . ?
I4 Cu2 Cu3 N1 -167.3(6) . . . . ?
Cu4 Cu2 Cu3 N1 156.2(6) . . . . ?
I1 Cu2 Cu3 N1 -57.7(6) . . . . ?
N3 Cu2 Cu3 I2 -81.4(5) . . . . ?
Cu1 Cu2 Cu3 I2 149.59(7) . . . . ?
I4 Cu2 Cu3 I2 110.95(7) . . . . ?
Cu4 Cu2 Cu3 I2 74.45(7) . . . . ?
I1 Cu2 Cu3 I2 -139.42(6) . . . . ?
N3 Cu2 Cu3 Cu4 -155.8(5) . . . . ?
I2 Cu2 Cu3 Cu4 -74.45(7) . . . . ?
Cu1 Cu2 Cu3 Cu4 75.14(7) . . . . ?
I4 Cu2 Cu3 Cu4 36.50(7) . . . . ?
I1 Cu2 Cu3 Cu4 146.13(8) . . . . ?
N3 Cu2 Cu3 Cu1 129.1(5) . . . . ?
I2 Cu2 Cu3 Cu1 -149.59(7) . . . . ?
I4 Cu2 Cu3 Cu1 -38.64(6) . . . . ?
Cu4 Cu2 Cu3 Cu1 -75.14(7) . . . . ?
I1 Cu2 Cu3 Cu1 70.99(5) . . . . ?
N3 Cu2 Cu3 I1 58.1(5) . . . . ?
I2 Cu2 Cu3 I1 139.42(6) . . . . ?
Cu1 Cu2 Cu3 I1 -70.99(5) . . . . ?
I4 Cu2 Cu3 I1 -109.63(6) . . . . ?
Cu4 Cu2 Cu3 I1 -146.13(8) . . . . ?
N3 Cu2 Cu3 I3 165.7(4) . . . . ?
I2 Cu2 Cu3 I3 -112.99(7) . . . . ?
Cu1 Cu2 Cu3 I3 36.60(6) . . . . ?
I4 Cu2 Cu3 I3 -2.04(8) . . . . ?
Cu4 Cu2 Cu3 I3 -38.54(6) . . . . ?
I1 Cu2 Cu3 I3 107.59(6) . . . . ?
Cu4 I3 Cu3 N1 -146.1(3) . . . . ?
Cu1 I3 Cu3 N1 136.5(3) . . . . ?
Cu4 I3 Cu3 I2 -22.97(6) . . . . ?
Cu1 I3 Cu3 I2 -100.31(7) . . . . ?
Cu1 I3 Cu3 Cu4 -77.34(7) . . . . ?
Cu4 I3 Cu3 Cu1 77.34(7) . . . . ?
Cu4 I3 Cu3 I1 104.47(8) . . . . ?
Cu1 I3 Cu3 I1 27.13(6) . . . . ?
Cu4 I3 Cu3 Cu2 40.14(7) . . . . ?
Cu1 I3 Cu3 Cu2 -37.20(6) . . . . ?
N1 Cu3 Cu4 N4 -37.9(14) . . . . ?
I2 Cu3 Cu4 N4 58.2(13) . . . . ?
Cu1 Cu3 Cu4 N4 -166.0(13) . . . . ?
I1 Cu3 Cu4 N4 158.4(13) . . . . ?
Cu2 Cu3 Cu4 N4 126.3(13) . . . . ?
I3 Cu3 Cu4 N4 -99.0(13) . . . . ?
N1 Cu3 Cu4 I3 61.1(4) . . . . ?
I2 Cu3 Cu4 I3 157.17(6) . . . . ?
Cu1 Cu3 Cu4 I3 -67.04(5) . . . . ?
I1 Cu3 Cu4 I3 -102.64(7) . . . . ?
Cu2 Cu3 Cu4 I3 -134.72(7) . . . . ?
N1 Cu3 Cu4 Cu2 -164.2(4) . . . . ?
I2 Cu3 Cu4 Cu2 -68.11(5) . . . . ?
Cu1 Cu3 Cu4 Cu2 67.68(6) . . . . ?
I1 Cu3 Cu4 Cu2 32.08(7) . . . . ?
I3 Cu3 Cu4 Cu2 134.72(7) . . . . ?
N1 Cu3 Cu4 I4 159.8(4) . . . . ?
I2 Cu3 Cu4 I4 -104.14(7) . . . . ?
Cu1 Cu3 Cu4 I4 31.64(7) . . . . ?
I1 Cu3 Cu4 I4 -3.96(11) . . . . ?
Cu2 Cu3 Cu4 I4 -36.03(7) . . . . ?
I3 Cu3 Cu4 I4 98.68(8) . . . . ?
N1 Cu3 Cu4 I2 -96.1(4) . . . . ?
Cu1 Cu3 Cu4 I2 135.79(6) . . . . ?
I1 Cu3 Cu4 I2 100.19(7) . . . . ?
Cu2 Cu3 Cu4 I2 68.11(5) . . . . ?
I3 Cu3 Cu4 I2 -157.17(6) . . . . ?
N1 Cu3 Cu4 Cu1 128.1(4) . . . . ?
I2 Cu3 Cu4 Cu1 -135.79(6) . . . . ?
I1 Cu3 Cu4 Cu1 -35.60(7) . . . . ?
Cu2 Cu3 Cu4 Cu1 -67.68(6) . . . . ?
I3 Cu3 Cu4 Cu1 67.04(5) . . . . ?
Cu1 I3 Cu4 N4 -145.3(7) . . . . ?
Cu3 I3 Cu4 N4 147.6(7) . . . . ?
Cu1 I3 Cu4 Cu3 67.13(6) . . . . ?
Cu1 I3 Cu4 Cu2 25.75(7) . . . . ?
Cu3 I3 Cu4 Cu2 -41.38(7) . . . . ?
Cu1 I3 Cu4 I4 -36.71(6) . . . . ?
Cu3 I3 Cu4 I4 -103.84(8) . . . . ?
Cu1 I3 Cu4 I2 89.18(8) . . . . ?
Cu3 I3 Cu4 I2 22.04(6) . . . . ?
Cu3 I3 Cu4 Cu1 -67.13(6) . . . . ?
N3 Cu2 Cu4 N4 9.9(10) . . . . ?
I2 Cu2 Cu4 N4 -79.2(9) . . . . ?
Cu1 Cu2 Cu4 N4 143.0(9) . . . . ?
I4 Cu2 Cu4 N4 72.5(9) . . . . ?
Cu3 Cu2 Cu4 N4 -147.9(9) . . . . ?
I1 Cu2 Cu4 N4 -178.5(9) . . . . ?
N3 Cu2 Cu4 Cu3 157.8(4) . . . . ?
I2 Cu2 Cu4 Cu3 68.71(6) . . . . ?
Cu1 Cu2 Cu4 Cu3 -69.11(7) . . . . ?
I4 Cu2 Cu4 Cu3 -139.65(8) . . . . ?
I1 Cu2 Cu4 Cu3 -30.59(7) . . . . ?
N3 Cu2 Cu4 I3 -159.1(4) . . . . ?
I2 Cu2 Cu4 I3 111.81(9) . . . . ?
Cu1 Cu2 Cu4 I3 -26.01(7) . . . . ?
I4 Cu2 Cu4 I3 -96.55(8) . . . . ?
Cu3 Cu2 Cu4 I3 43.10(7) . . . . ?
I1 Cu2 Cu4 I3 12.51(10) . . . . ?
N3 Cu2 Cu4 I4 -62.5(4) . . . . ?
I2 Cu2 Cu4 I4 -151.64(6) . . . . ?
Cu1 Cu2 Cu4 I4 70.54(5) . . . . ?
Cu3 Cu2 Cu4 I4 139.65(8) . . . . ?
I1 Cu2 Cu4 I4 109.06(6) . . . . ?
N3 Cu2 Cu4 I2 89.1(4) . . . . ?
Cu1 Cu2 Cu4 I2 -137.82(7) . . . . ?
I4 Cu2 Cu4 I2 151.64(6) . . . . ?
Cu3 Cu2 Cu4 I2 -68.71(6) . . . . ?
I1 Cu2 Cu4 I2 -99.30(7) . . . . ?
N3 Cu2 Cu4 Cu1 -133.1(4) . . . . ?
I2 Cu2 Cu4 Cu1 137.82(7) . . . . ?
I4 Cu2 Cu4 Cu1 -70.54(5) . . . . ?
Cu3 Cu2 Cu4 Cu1 69.11(7) . . . . ?
I1 Cu2 Cu4 Cu1 38.52(6) . . . . ?
Cu2 I4 Cu4 N4 -134.7(6) . . . . ?
Cu1 I4 Cu4 N4 157.1(6) . . . . ?
Cu2 I4 Cu4 Cu3 36.69(7) . . . . ?
Cu1 I4 Cu4 Cu3 -31.43(7) . . . . ?
Cu2 I4 Cu4 I3 104.54(7) . . . . ?
Cu1 I4 Cu4 I3 36.42(5) . . . . ?
Cu1 I4 Cu4 Cu2 -68.12(6) . . . . ?
Cu2 I4 Cu4 I2 -25.59(6) . . . . ?
Cu1 I4 Cu4 I2 -93.71(7) . . . . ?
Cu2 I4 Cu4 Cu1 68.12(6) . . . . ?
Cu3 I2 Cu4 N4 -154.8(6) . . . . ?
Cu2 I2 Cu4 N4 131.8(6) . . . . ?
Cu2 I2 Cu4 Cu3 -73.39(7) . . . . ?
Cu3 I2 Cu4 I3 -23.51(6) . . . . ?
Cu2 I2 Cu4 I3 -96.90(8) . . . . ?
Cu3 I2 Cu4 Cu2 73.39(7) . . . . ?
Cu3 I2 Cu4 I4 99.44(8) . . . . ?
Cu2 I2 Cu4 I4 26.05(6) . . . . ?
Cu3 I2 Cu4 Cu1 37.71(6) . . . . ?
Cu2 I2 Cu4 Cu1 -35.67(6) . . . . ?
N2 Cu1 Cu4 N4 16.9(13) 4_585 . . . ?
I3 Cu1 Cu4 N4 89.0(12) . . . . ?
Cu2 Cu1 Cu4 N4 -119.9(12) . . . . ?
Cu3 Cu1 Cu4 N4 166.7(12) . . . . ?
I1 Cu1 Cu4 N4 -158.9(12) . . . . ?
I4 Cu1 Cu4 N4 -48.7(12) . . . . ?
N2 Cu1 Cu4 Cu3 -149.8(5) 4_585 . . . ?
I3 Cu1 Cu4 Cu3 -77.66(6) . . . . ?
Cu2 Cu1 Cu4 Cu3 73.40(7) . . . . ?
I1 Cu1 Cu4 Cu3 34.35(7) . . . . ?
I4 Cu1 Cu4 Cu3 144.58(7) . . . . ?
N2 Cu1 Cu4 I3 -72.2(5) 4_585 . . . ?
Cu2 Cu1 Cu4 I3 151.06(8) . . . . ?
Cu3 Cu1 Cu4 I3 77.66(6) . . . . ?
I1 Cu1 Cu4 I3 112.01(7) . . . . ?
I4 Cu1 Cu4 I3 -137.76(7) . . . . ?
N2 Cu1 Cu4 Cu2 136.8(5) 4_585 . . . ?
I3 Cu1 Cu4 Cu2 -151.06(8) . . . . ?
Cu3 Cu1 Cu4 Cu2 -73.40(7) . . . . ?
I1 Cu1 Cu4 Cu2 -39.05(6) . . . . ?
I4 Cu1 Cu4 Cu2 71.18(6) . . . . ?
N2 Cu1 Cu4 I4 65.6(5) 4_585 . . . ?
I3 Cu1 Cu4 I4 137.76(7) . . . . ?
Cu2 Cu1 Cu4 I4 -71.18(6) . . . . ?
Cu3 Cu1 Cu4 I4 -144.58(7) . . . . ?
I1 Cu1 Cu4 I4 -110.23(6) . . . . ?
N2 Cu1 Cu4 I2 172.6(4) 4_585 . . . ?
I3 Cu1 Cu4 I2 -115.26(8) . . . . ?
Cu2 Cu1 Cu4 I2 35.80(6) . . . . ?
Cu3 Cu1 Cu4 I2 -37.60(6) . . . . ?
I1 Cu1 Cu4 I2 -3.25(9) . . . . ?
I4 Cu1 Cu4 I2 106.98(7) . . . . ?
I2 Cu3 N1 C1 179.8(7) . . . . ?
Cu4 Cu3 N1 C1 -103.4(8) . . . . ?
Cu1 Cu3 N1 C1 -1.1(10) . . . . ?
I1 Cu3 N1 C1 61.3(8) . . . . ?
Cu2 Cu3 N1 C1 110.8(9) . . . . ?
I3 Cu3 N1 C1 -54.8(8) . . . . ?
I2 Cu3 N1 C3 61.1(8) . . . . ?
Cu4 Cu3 N1 C3 138.0(7) . . . . ?
Cu1 Cu3 N1 C3 -119.8(7) . . . . ?
I1 Cu3 N1 C3 -57.4(8) . . . . ?
Cu2 Cu3 N1 C3 -7.9(12) . . . . ?
I3 Cu3 N1 C3 -173.5(7) . . . . ?
I2 Cu3 N1 C2 -61.1(8) . . . . ?
Cu4 Cu3 N1 C2 15.8(10) . . . . ?
Cu1 Cu3 N1 C2 118.1(7) . . . . ?
I1 Cu3 N1 C2 -179.6(7) . . . . ?
Cu2 Cu3 N1 C2 -130.0(7) . . . . ?
I3 Cu3 N1 C2 64.3(7) . . . . ?
I2 Cu2 N3 C9 -176.3(7) . . . . ?
Cu1 Cu2 N3 C9 -2.0(10) . . . . ?
I4 Cu2 N3 C9 58.1(8) . . . . ?
Cu3 Cu2 N3 C9 -110.0(8) . . . . ?
Cu4 Cu2 N3 C9 110.3(8) . . . . ?
I1 Cu2 N3 C9 -61.6(8) . . . . ?
I2 Cu2 N3 C7 -58.1(8) . . . . ?
Cu1 Cu2 N3 C7 116.3(8) . . . . ?
I4 Cu2 N3 C7 176.3(8) . . . . ?
Cu3 Cu2 N3 C7 8.3(10) . . . . ?
Cu4 Cu2 N3 C7 -131.4(8) . . . . ?
I1 Cu2 N3 C7 56.6(8) . . . . ?
I2 Cu2 N3 C8 66.1(7) . . . . ?
Cu1 Cu2 N3 C8 -119.5(7) . . . . ?
I4 Cu2 N3 C8 -59.5(7) . . . . ?
Cu3 Cu2 N3 C8 132.5(7) . . . . ?
Cu4 Cu2 N3 C8 -7.2(9) . . . . ?
I1 Cu2 N3 C8 -179.1(7) . . . . ?
Cu3 Cu4 N4 C10 66(3) . . . . ?
I3 Cu4 N4 C10 -19(3) . . . . ?
Cu2 Cu4 N4 C10 172.8(18) . . . . ?
I4 Cu4 N4 C10 -131(2) . . . . ?
I2 Cu4 N4 C10 114(2) . . . . ?
Cu1 Cu4 N4 C10 -90(2) . . . . ?
C3 N1 C1 C1 -65.0(17) . . . 7_957 ?
C2 N1 C1 C1 48.9(18) . . . 7_957 ?
Cu3 N1 C1 C1 171.2(12) . . . 7_957 ?
C1 N1 C2 C3 -60.6(13) . . . 7_957 ?
C3 N1 C2 C3 52.5(11) . . . 7_957 ?
Cu3 N1 C2 C3 178.8(8) . . . 7_957 ?
C9 N3 C7 C6 -60.7(13) . . . . ?
C8 N3 C7 C6 53.0(13) . . . . ?
Cu2 N3 C7 C6 178.4(8) . . . . ?
C6 N2 C4 C8 57.5(12) . . . . ?
C5 N2 C4 C8 -58.1(12) . . . . ?
Cu1 N2 C4 C8 -178.1(8) 2_855 . . . ?
C1 N1 C3 C2 51.9(12) . . . 7_957 ?
C2 N1 C3 C2 -62.2(11) . . . 7_957 ?
Cu3 N1 C3 C2 172.7(8) . . . 7_957 ?
C5 N2 C6 C7 54.4(12) . . . . ?
C4 N2 C6 C7 -61.0(12) . . . . ?
Cu1 N2 C6 C7 174.9(8) 2_855 . . . ?
N3 C7 C6 N2 5.0(15) . . . . ?
C6 N2 C5 C9 -59.5(13) . . . . ?
C4 N2 C5 C9 57.1(12) . . . . ?
Cu1 N2 C5 C9 178.4(8) 2_855 . . . ?
C9 N3 C8 C4 56.7(13) . . . . ?
C7 N3 C8 C4 -57.0(12) . . . . ?
Cu2 N3 C8 C4 177.1(8) . . . . ?
N2 C4 C8 N3 1.2(14) . . . . ?
C7 N3 C9 C5 57.2(13) . . . . ?
C8 N3 C9 C5 -59.2(13) . . . . ?
Cu2 N3 C9 C5 179.6(9) . . . . ?
N2 C5 C9 N3 2.4(16) . . . . ?
Cu4 N4 C10 C11 -45(4) . . . . ?
Cu4 N4 C10 C15 172.4(17) . . . . ?
N4 C10 C11 C12 166(3) . . . . ?
C15 C10 C11 C12 -55(4) . . . . ?
C10 C11 C12 C13 50(4) . . . . ?
C11 C12 C13 C14 -53(4) . . . . ?
C12 C13 C14 C15 56(4) . . . . ?
C13 C14 C15 C10 -51(4) . . . . ?
C11 C10 C15 C14 59(4) . . . . ?
N4 C10 C15 C14 -160(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.135

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.009 959.4 -0.3
2 0.000 0.500 0.250 211.5 -2.8
3 0.000 0.500 0.750 211.5 -2.8
4 0.500 0.500 -0.003 959.4 -0.3
5 0.500 0.000 0.250 211.5 -2.8
6 0.500 1.000 0.750 211.5 -2.8
_platon_squeeze_details          
; ?
;

