# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1410360'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane catena-tetra-μ-bromodicuprate(I)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H18 Br4 Cu2 N2'
_chemical_formula_sum            'C8 H18 Br4 Cu2 N2'
_chemical_formula_weight         588.96

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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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

_cell_length_a                   9.169(4)
_cell_length_b                   10.916(6)
_cell_length_c                   15.349(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.93(2)
_cell_angle_gamma                90.00
_cell_volume                     1532.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      52.0

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    13.180
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_T_max  0.5900
_exptl_absorpt_process_details   
'X-RED32, STOE & Cie GmbH, Darmstadt, 2004, X-SHAPE, STOE & Cie GmbH, Darmstadt, 1999'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18384
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2821
_reflns_number_gt                2285
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.26.6.1, STOE & Cie GmbH'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Endeavour, Version 1.7e, Crystal Impact GbR, Bonn, 2010'
_computing_publication_material  
'WinGX 1.80.03, L. Farrugia, J. Appl. Crystallogr. 1999, 32, 837-838'

_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)+(0.0394P)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         2821
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Br1 Br 0.59563(5) 0.53235(4) 0.80909(3) 0.03661(14) Uani 1 1 d . . .
Br2 Br 0.49215(5) 0.21012(5) 0.69170(3) 0.03662(13) Uani 1 1 d . . .
Br3 Br 0.73640(5) 0.71579(5) 0.59366(3) 0.03546(13) Uani 1 1 d . . .
Br4 Br 0.58542(5) 0.88644(5) 0.82436(3) 0.03606(14) Uani 1 1 d . . .
Cu1 Cu 0.81121(8) 0.58366(7) 0.72562(5) 0.0526(2) Uani 1 1 d . . .
Cu2 Cu 0.79448(9) 0.83395(7) 0.73467(5) 0.0530(2) Uani 1 1 d . . .
N1 N 0.2792(4) 0.6429(4) 0.5895(3) 0.0344(9) Uani 1 1 d . . .
N2 N 0.2433(4) 0.8722(4) 0.5643(3) 0.0325(9) Uani 1 1 d . . .
C1 C 0.3348(6) 0.7142(5) 0.6692(3) 0.0369(11) Uani 1 1 d . . .
H1A H 0.435(6) 0.706(5) 0.663(3) 0.035 Uiso 1 1 d . . .
H1B H 0.277(6) 0.676(5) 0.722(3) 0.035 Uiso 1 1 d . . .
C2 C 0.2887(7) 0.8479(5) 0.6588(3) 0.0397(12) Uani 1 1 d . . .
H2A H 0.197(6) 0.876(5) 0.696(3) 0.035 Uiso 1 1 d . . .
H2B H 0.349(6) 0.895(5) 0.675(4) 0.035 Uiso 1 1 d . . .
C3 C 0.3612(6) 0.6841(6) 0.5124(3) 0.0376(12) Uani 1 1 d . . .
H3A H 0.310(6) 0.650(5) 0.468(4) 0.035 Uiso 1 1 d . . .
H3B H 0.450(7) 0.663(5) 0.531(4) 0.035 Uiso 1 1 d . . .
C4 C 0.3586(6) 0.8233(6) 0.5083(4) 0.0438(13) Uani 1 1 d . . .
H4A H 0.347(6) 0.844(5) 0.460(4) 0.035 Uiso 1 1 d . . .
H4B H 0.452(6) 0.850(5) 0.534(4) 0.035 Uiso 1 1 d . . .
C5 C 0.1199(5) 0.6712(5) 0.5707(4) 0.0355(11) Uani 1 1 d . . .
H5A H 0.082(6) 0.620(5) 0.524(4) 0.035 Uiso 1 1 d . . .
H5B H 0.072(6) 0.661(5) 0.621(4) 0.035 Uiso 1 1 d . . .
C6 C 0.1028(5) 0.8056(5) 0.5419(4) 0.0367(11) Uani 1 1 d . . .
H6A H 0.096(6) 0.808(5) 0.482(4) 0.035 Uiso 1 1 d . . .
H6B H 0.033(6) 0.847(5) 0.571(3) 0.035 Uiso 1 1 d . . .
C7 C 0.2998(8) 0.5073(6) 0.6050(5) 0.0517(15) Uani 1 1 d . . .
H7A H 0.271(7) 0.451(6) 0.549(4) 0.050 Uiso 1 1 d . . .
H7B H 0.234(7) 0.477(6) 0.653(4) 0.050 Uiso 1 1 d . . .
H7C H 0.385(8) 0.494(6) 0.623(4) 0.050 Uiso 1 1 d . . .
C8 C 0.2251(7) 0.0079(5) 0.5489(4) 0.0436(13) Uani 1 1 d . . .
H8A H 0.196(7) 0.021(6) 0.494(5) 0.050 Uiso 1 1 d . . .
H8B H 0.165(7) 0.039(6) 0.587(4) 0.050 Uiso 1 1 d . . .
H8C H 0.301(7) 0.054(6) 0.558(4) 0.050 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4919(12) . ?
Br1 Cu2 2.5000(14) 2_646 ?
Br2 Cu1 2.5403(12) 2_646 ?
Br2 Cu2 2.5747(13) 2_646 ?
Br3 Cu1 2.5422(12) . ?
Br3 Cu2 2.5443(12) . ?
Br4 Cu1 2.4943(14) 2_656 ?
Br4 Cu2 2.5020(12) . ?
Cu1 Br4 2.4943(14) 2_646 ?
Cu1 Br2 2.5403(13) 2_656 ?
Cu1 Cu2 2.7405(19) . ?
Cu1 Cu2 2.9702(18) 2_646 ?
Cu2 Br1 2.5000(14) 2_656 ?
Cu2 Br2 2.5747(13) 2_656 ?
Cu2 Cu1 2.9702(18) 2_656 ?
N1 C5 1.501(6) . ?
N1 C7 1.509(7) . ?
N1 C1 1.509(7) . ?
N1 C3 1.514(6) . ?
N2 C6 1.499(6) . ?
N2 C4 1.505(6) . ?
N2 C2 1.505(6) . ?
N2 C8 1.508(7) 1_565 ?
C1 C2 1.525(8) . ?
C3 C4 1.520(9) . ?
C5 C6 1.537(8) . ?
C8 N2 1.508(7) 1_545 ?

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 Br1 Cu2 73.03(4) . 2_646 ?
Cu1 Br2 Cu2 64.79(4) 2_646 2_646 ?
Cu1 Br3 Cu2 65.20(4) . . ?
Cu1 Br4 Cu2 72.95(4) 2_656 . ?
Br1 Cu1 Br4 107.20(4) . 2_646 ?
Br1 Cu1 Br2 115.22(4) . 2_656 ?
Br4 Cu1 Br2 110.55(4) 2_646 2_656 ?
Br1 Cu1 Br3 110.91(4) . . ?
Br4 Cu1 Br3 109.40(4) 2_646 . ?
Br2 Cu1 Br3 103.49(4) 2_656 . ?
Br1 Cu1 Cu2 98.56(3) . . ?
Br4 Cu1 Cu2 154.14(4) 2_646 . ?
Br2 Cu1 Cu2 58.21(3) 2_656 . ?
Br3 Cu1 Cu2 57.44(3) . . ?
Br1 Cu1 Cu2 53.61(2) . 2_646 ?
Br4 Cu1 Cu2 53.64(4) 2_646 2_646 ?
Br2 Cu1 Cu2 128.80(4) 2_656 2_646 ?
Br3 Cu1 Cu2 127.60(4) . 2_646 ?
Cu2 Cu1 Cu2 152.17(3) . 2_646 ?
Br1 Cu2 Br4 106.71(4) 2_656 . ?
Br1 Cu2 Br3 105.98(4) 2_656 . ?
Br4 Cu2 Br3 117.43(4) . . ?
Br1 Cu2 Br2 105.35(4) 2_656 2_656 ?
Br4 Cu2 Br2 117.81(4) . 2_656 ?
Br3 Cu2 Br2 102.46(4) . 2_656 ?
Br1 Cu2 Cu1 145.60(4) 2_656 . ?
Br4 Cu2 Cu1 107.69(3) . . ?
Br3 Cu2 Cu1 57.36(3) . . ?
Br2 Cu2 Cu1 57.00(3) 2_656 . ?
Br1 Cu2 Cu1 53.36(4) 2_656 2_656 ?
Br4 Cu2 Cu1 53.40(2) . 2_656 ?
Br3 Cu2 Cu1 125.99(4) . 2_656 ?
Br2 Cu2 Cu1 129.83(4) 2_656 2_656 ?
Cu1 Cu2 Cu1 161.00(3) . 2_656 ?
C5 N1 C7 110.0(5) . . ?
C5 N1 C1 108.7(4) . . ?
C7 N1 C1 110.3(4) . . ?
C5 N1 C3 108.5(4) . . ?
C7 N1 C3 110.6(4) . . ?
C1 N1 C3 108.8(4) . . ?
C6 N2 C4 108.8(4) . . ?
C6 N2 C2 108.2(4) . . ?
C4 N2 C2 109.2(4) . . ?
C6 N2 C8 110.9(4) . 1_565 ?
C4 N2 C8 109.5(4) . 1_565 ?
C2 N2 C8 110.2(4) . 1_565 ?
N1 C1 C2 109.4(4) . . ?
N2 C2 C1 109.0(4) . . ?
N1 C3 C4 108.8(4) . . ?
N2 C4 C3 109.9(4) . . ?
N1 C5 C6 109.3(4) . . ?
N2 C6 C5 109.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.122
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1410361'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelxl              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         40 Report
RESPONSE: anisotropic refinement of carbon and nitrogen atoms did not provide usefull results, therefore they were refined isotropically
;

# Added during the CSD deposition process: Monday 7th of September 2015 08:28:40 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane catena-tetra-μ-iododicuprate(I)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H72 Cu8 I16 N8'
_chemical_formula_sum            'C32 H72 Cu8 I16 N8'
_chemical_formula_weight         3107.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.8121(2)
_cell_length_b                   9.41300(10)
_cell_length_c                   22.9117(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0110(10)
_cell_angle_gamma                90
_cell_volume                     3410.16(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      0
_cell_measurement_theta_max      41.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    9.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2200
_exptl_absorpt_correction_T_max  0.3778
_exptl_absorpt_process_details   
'CrysalisPro, Agilent, Version 1.171.35.11, 2011'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'xcalibur gemini ruby ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21747
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         28.704
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14978
_reflns_number_gt                14875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysalisPro, Agilent, Version 1.171.35.11, 2011'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Endeavour, Version 1.7e, Crystal Impact, 2010'
_computing_publication_material  'WinGX, 1.80.03, L. Farrugia, 1999'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14978
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.17857(6) 0.93760(11) 0.04610(5) 0.0160(2) Uani 1 1 d . . . . .
I2 I 0.17087(6) 0.37132(10) 0.14069(5) 0.0176(2) Uani 1 1 d . . . . .
I3 I 0.39660(6) 0.11394(10) 0.13197(5) 0.0166(2) Uani 1 1 d . . . . .
I4 I 0.16490(7) 0.94459(11) 0.22649(4) 0.0166(2) Uani 1 1 d . . . . .
I5 I 0.30631(7) 0.28054(11) 0.29772(5) 0.0164(2) Uani 1 1 d . . . . .
I6 I 0.08346(7) 0.09792(11) 0.39621(5) 0.0185(2) Uani 1 1 d . . . . .
I7 I 0.30845(6) 0.84613(10) 0.37890(4) 0.0160(2) Uani 1 1 d . . . . .
I8 I 0.32118(7) 0.26688(11) 0.47588(4) 0.0165(2) Uani 1 1 d . . . . .
I9 I 0.78762(7) 0.41400(11) 0.45104(5) 0.0173(2) Uani 1 1 d . . . . .
I10 I 0.82513(6) 0.82963(10) 0.36734(5) 0.0159(2) Uani 1 1 d . . . . .
I11 I 0.57128(6) 0.65529(11) 0.35901(5) 0.0171(2) Uani 1 1 d . . . . .
I12 I 0.77747(7) 0.41634(11) 0.27404(5) 0.0174(2) Uani 1 1 d . . . . .
I13 I 0.69595(7) 0.79558(11) 0.20180(5) 0.0166(2) Uani 1 1 d . . . . .
I14 I 0.90747(6) 0.55717(10) 0.12219(4) 0.0154(2) Uani 1 1 d . . . . .
I15 I 0.65788(7) 0.37808(11) 0.10452(5) 0.0185(2) Uani 1 1 d . . . . .
I16 I 0.70813(7) 0.80273(11) 0.02403(4) 0.0174(2) Uani 1 1 d . . . . .
Cu1 Cu 0.25328(15) 0.1793(2) 0.07693(10) 0.0223(5) Uani 1 1 d . . . . .
Cu2 Cu 0.25738(15) 0.1684(2) 0.19648(10) 0.0222(5) Uani 1 1 d . . . . .
Cu3 Cu 0.21956(15) 0.0515(2) 0.32720(10) 0.0219(5) Uani 1 1 d . . . . .
Cu4 Cu 0.23271(14) 0.0385(2) 0.44598(10) 0.0220(5) Uani 1 1 d . . . . .
Cu5 Cu 0.71542(15) 0.6574(2) 0.42083(10) 0.0223(5) Uani 1 1 d . . . . .
Cu6 Cu 0.71930(15) 0.6695(2) 0.30403(10) 0.0222(5) Uani 1 1 d . . . . .
Cu7 Cu 0.75604(14) 0.5431(2) 0.17165(10) 0.0228(5) Uani 1 1 d . . . . .
Cu8 Cu 0.77039(14) 0.5507(2) 0.05402(11) 0.0224(5) Uani 1 1 d . . . . .
N11 N 0.4451(9) 0.6343(14) 0.0743(6) 0.017(3) Uiso 1 1 d . . . . .
N12 N 0.3885(9) -0.3428(14) 0.1778(5) 0.015(3) Uiso 1 1 d . . . . .
C11 C 0.4263(10) 0.4903(16) 0.0988(7) 0.015(3) Uiso 1 1 d . . . . .
H11A H 0.4762 0.4278 0.0938 0.018 Uiso 1 1 calc R U . . .
H11B H 0.3782 0.4473 0.0775 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4049(10) 0.5022(16) 0.1626(7) 0.016(3) Uiso 1 1 d . . . . .
H12A H 0.4523 0.4654 0.1865 0.020 Uiso 1 1 calc R U . . .
H12B H 0.3540 0.4447 0.1714 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5061(10) 0.7062(17) 0.1115(6) 0.017(3) Uiso 1 1 d . . . . .
H13A H 0.5234 0.7968 0.0931 0.021 Uiso 1 1 calc R U . . .
H13B H 0.5571 0.6461 0.1158 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4683(10) 0.7367(16) 0.1720(7) 0.017(3) Uiso 1 1 d . . . . .
H14A H 0.5085 0.7068 0.2029 0.021 Uiso 1 1 calc R U . . .
H14B H 0.4576 0.8397 0.1765 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3618(10) 0.7171(16) 0.0732(7) 0.016(3) Uiso 1 1 d . . . . .
H15A H 0.3222 0.6741 0.0447 0.019 Uiso 1 1 calc R U . . .
H15B H 0.3720 0.8171 0.0618 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3241(9) 0.7100(16) 0.1357(7) 0.015(3) Uiso 1 1 d . . . . .
H16A H 0.3049 0.8058 0.1477 0.018 Uiso 1 1 calc R U . . .
H16B H 0.2745 0.6459 0.1359 0.018 Uiso 1 1 calc R U . . .
C17 C 0.4762(12) 0.6185(19) 0.0131(7) 0.027(4) Uiso 1 1 d . . . . .
H17A H 0.4835 0.7127 -0.0044 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4350 0.5640 -0.0097 0.040 Uiso 1 1 calc R U . . .
H17C H 0.5306 0.5685 0.0133 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3538(11) -0.3343(18) 0.2374(7) 0.021(4) Uiso 1 1 d . . . . .
H18A H 0.3933 -0.3786 0.2648 0.032 Uiso 1 1 calc R U . . .
H18B H 0.2994 -0.3842 0.2389 0.032 Uiso 1 1 calc R U . . .
H18C H 0.3455 -0.2345 0.2480 0.032 Uiso 1 1 calc R U . . .
N21 N -0.0876(9) 0.0766(14) 0.1761(6) 0.017(3) Uiso 1 1 d . . . . .
N22 N -0.0799(9) 0.0777(14) 0.0667(6) 0.018(3) Uiso 1 1 d . . . . .
C21 C 0.9298(10) 0.9279(16) 0.1551(6) 0.016(3) Uiso 1 1 d . . . . .
H21A H 0.9847 0.8945 0.1708 0.019 Uiso 1 1 calc R U . . .
H21B H 0.8850 0.8629 0.1692 0.019 Uiso 1 1 calc R U . . .
C22 C 0.9320(10) 0.9276(16) 0.0901(6) 0.015(3) Uiso 1 1 d . . . . .
H22A H 0.8865 0.8654 0.0749 0.018 Uiso 1 1 calc R U . . .
H22B H 0.9869 0.8893 0.0765 0.018 Uiso 1 1 calc R U . . .
C23 C -0.1698(11) 0.1274(18) 0.1522(7) 0.023(4) Uiso 1 1 d . . . . .
H23A H -0.1824 0.2237 0.1673 0.028 Uiso 1 1 calc R U . . .
H23B H -0.2159 0.0629 0.1645 0.028 Uiso 1 1 calc R U . . .
C24 C -0.1640(10) 0.1310(16) 0.0843(6) 0.016(3) Uiso 1 1 d . . . . .
H24A H -0.2089 0.0706 0.0672 0.019 Uiso 1 1 calc R U . . .
H24B H -0.1720 0.2294 0.0701 0.019 Uiso 1 1 calc R U . . .
C25 C -0.0163(11) 0.1730(17) 0.1568(7) 0.018(3) Uiso 1 1 d . . . . .
H25A H -0.0273 0.2716 0.1698 0.022 Uiso 1 1 calc R U . . .
H25B H 0.0377 0.1410 0.1742 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0112(12) 0.1672(19) 0.0925(8) 0.025(4) Uiso 1 1 d . . . . .
H26A H 0.0444 0.1278 0.0810 0.030 Uiso 1 1 calc R U . . .
H26B H -0.0154 0.2647 0.0766 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0943(13) 0.077(2) 0.2422(8) 0.033(4) Uiso 1 1 d . . . . .
H27A H -0.0397 0.0501 0.2591 0.050 Uiso 1 1 calc R U . . .
H27B H -0.1375 0.0081 0.2544 0.050 Uiso 1 1 calc R U . . .
H27C H -0.1102 0.1717 0.2557 0.050 Uiso 1 1 calc R U . . .
C28 C 0.0735(13) 0.572(2) -0.0015(8) 0.033(4) Uiso 1 1 d . . . . .
H28A H 0.1260 0.5326 0.0147 0.049 Uiso 1 1 calc R U . . .
H28B H 0.0258 0.5114 0.0097 0.049 Uiso 1 1 calc R U . . .
H28C H 0.0647 0.6680 0.0139 0.049 Uiso 1 1 calc R U . . .
N31 N 0.5704(9) 0.1340(14) 0.4269(6) 0.016(3) Uiso 1 1 d . . . . .
N32 N 0.5678(10) 0.1341(15) 0.3166(6) 0.025(3) Uiso 1 1 d . . . . .
C31 C 0.6537(11) 0.0819(18) 0.4033(7) 0.024(4) Uiso 1 1 d . . . . .
H31A H 0.6997 0.1458 0.4164 0.028 Uiso 1 1 calc R U . . .
H31B H 0.6655 -0.0145 0.4186 0.028 Uiso 1 1 calc R U . . .
C32 C 0.6515(11) 0.0779(18) 0.3376(7) 0.023(4) Uiso 1 1 d . . . . .
H32A H 0.6980 0.1366 0.3216 0.028 Uiso 1 1 calc R U . . .
H32B H 0.6594 -0.0209 0.3239 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5543(10) 0.2832(17) 0.4044(7) 0.019(3) Uiso 1 1 d . . . . .
H33A H 0.5978 0.3488 0.4199 0.022 Uiso 1 1 calc R U . . .
H33B H 0.4982 0.3166 0.4177 0.022 Uiso 1 1 calc R U . . .
C34 C 0.5575(10) 0.2824(17) 0.3381(7) 0.018(3) Uiso 1 1 d . . . . .
H34A H 0.5047 0.3235 0.3223 0.022 Uiso 1 1 calc R U . . .
H34B H 0.6055 0.3413 0.3245 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5016(12) 0.0404(19) 0.4047(8) 0.027(4) Uiso 1 1 d . . . . .
H35A H 0.4465 0.0732 0.4201 0.032 Uiso 1 1 calc R U . . .
H35B H 0.5111 -0.0581 0.4184 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5001(11) 0.0435(18) 0.3388(7) 0.022(4) Uiso 1 1 d . . . . .
H36A H 0.5073 -0.0541 0.3235 0.026 Uiso 1 1 calc R U . . .
H36B H 0.4448 0.0800 0.3252 0.026 Uiso 1 1 calc R U . . .
C37 C 0.4295(12) 0.6386(19) 0.5086(7) 0.028(4) Uiso 1 1 d . . . . .
H37A H 0.3837 0.7006 0.4951 0.042 Uiso 1 1 calc R U . . .
H37B H 0.4209 0.5426 0.4931 0.042 Uiso 1 1 calc R U . . .
H37C H 0.4838 0.6757 0.4947 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5669(13) 0.138(2) 0.2516(8) 0.037(5) Uiso 1 1 d . . . . .
H38A H 0.5714 0.0416 0.2363 0.055 Uiso 1 1 calc R U . . .
H38B H 0.6148 0.1952 0.2377 0.055 Uiso 1 1 calc R U . . .
H38C H 0.5139 0.1815 0.2382 0.055 Uiso 1 1 calc R U . . .
N41 N 0.0973(8) 0.5558(14) 0.4340(5) 0.014(3) Uiso 1 1 d . . . . .
N42 N 0.0415(9) 0.5790(14) 0.3298(6) 0.016(3) Uiso 1 1 d . . . . .
C41 C 0.1610(10) 0.4960(16) 0.3905(6) 0.015(3) Uiso 1 1 d . . . . .
H41A H 0.2127 0.5553 0.3900 0.018 Uiso 1 1 calc R U . . .
H41B H 0.1770 0.3980 0.4016 0.018 Uiso 1 1 calc R U . . .
C42 C 0.1197(11) 0.4963(17) 0.3308(7) 0.021(4) Uiso 1 1 d . . . . .
H42A H 0.1598 0.5364 0.3020 0.025 Uiso 1 1 calc R U . . .
H42B H 0.1072 0.3973 0.3192 0.025 Uiso 1 1 calc R U . . .
C43 C 0.0826(11) -0.2888(18) 0.4180(7) 0.022(4) Uiso 1 1 d . . . . .
H43A H 0.0359 -0.2498 0.4418 0.026 Uiso 1 1 calc R U . . .
H43B H 0.1342 -0.2329 0.4263 0.026 Uiso 1 1 calc R U . . .
C44 C 0.0608(10) -0.2769(15) 0.3542(6) 0.013(3) Uiso 1 1 d . . . . .
H44A H 0.0110 -0.2141 0.3494 0.015 Uiso 1 1 calc R U . . .
H44B H 0.1088 -0.2343 0.3328 0.015 Uiso 1 1 calc R U . . .
C45 C 0.0142(10) 0.4769(16) 0.4286(6) 0.015(3) Uiso 1 1 d . . . . .
H45A H -0.0255 0.5093 0.4593 0.018 Uiso 1 1 calc R U . . .
H45B H 0.0236 0.3737 0.4337 0.018 Uiso 1 1 calc R U . . .
C46 C 0.9770(9) 0.5059(16) 0.3687(6) 0.014(3) Uiso 1 1 d . . . . .
H46A H 0.9263 0.5670 0.3727 0.017 Uiso 1 1 calc R U . . .
H46B H 0.9592 0.4152 0.3506 0.017 Uiso 1 1 calc R U . . .
C47 C 0.1279(10) 0.5383(16) 0.4946(6) 0.015(3) Uiso 1 1 d . . . . .
H47A H 0.1259 0.4376 0.5053 0.023 Uiso 1 1 calc R U . . .
H47B H 0.0918 0.5931 0.5211 0.023 Uiso 1 1 calc R U . . .
H47C H 0.1862 0.5727 0.4974 0.023 Uiso 1 1 calc R U . . .
C48 C 0.0078(11) 0.5961(17) 0.2689(7) 0.019(3) Uiso 1 1 d . . . . .
H48A H 0.0476 0.6526 0.2458 0.029 Uiso 1 1 calc R U . . .
H48B H -0.0470 0.6445 0.2703 0.029 Uiso 1 1 calc R U . . .
H48C H 0.0008 0.5023 0.2510 0.029 Uiso 1 1 calc R U . . .


_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 Cu8 2.655(3) 2_655 ?
I1 Cu1 2.659(3) 1_565 ?
I2 Cu1 2.664(3) . ?
I2 Cu2 2.675(3) . ?
I3 Cu1 2.665(3) . ?
I3 Cu2 2.701(3) . ?
I4 Cu2 2.655(2) 1_565 ?
I4 Cu3 2.661(3) 1_565 ?
I5 Cu3 2.643(2) . ?
I5 Cu2 2.663(3) . ?
I6 Cu4 2.680(3) . ?
I6 Cu3 2.706(2) . ?
I7 Cu4 2.660(2) 1_565 ?
I7 Cu3 2.667(3) 1_565 ?
I8 Cu5 2.645(2) 2_646 ?
I8 Cu4 2.655(2) . ?
I9 Cu5 2.652(3) . ?
I9 Cu4 2.654(3) 2_656 ?
I10 Cu5 2.672(2) . ?
I10 Cu6 2.679(3) . ?
I11 Cu6 2.662(2) . ?
I11 Cu5 2.683(3) . ?
I12 Cu6 2.645(2) . ?
I12 Cu7 2.654(3) . ?
I13 Cu7 2.651(2) . ?
I13 Cu6 2.652(3) . ?
I14 Cu7 2.653(2) . ?
I14 Cu8 2.672(3) . ?
I15 Cu8 2.673(3) . ?
I15 Cu7 2.681(3) . ?
I16 Cu8 2.659(3) . ?
I16 Cu1 2.659(2) 2_655 ?
Cu1 I1 2.659(3) 1_545 ?
Cu1 I16 2.659(2) 2_645 ?
Cu1 Cu2 2.742(3) . ?
Cu2 I4 2.655(2) 1_545 ?
Cu3 I4 2.661(3) 1_545 ?
Cu3 I7 2.667(3) 1_545 ?
Cu3 Cu4 2.732(3) . ?
Cu4 I9 2.654(3) 2_646 ?
Cu4 I7 2.660(2) 1_545 ?
Cu5 I8 2.645(2) 2_656 ?
Cu5 Cu6 2.679(3) . ?
Cu7 Cu8 2.706(3) . ?
Cu8 I1 2.655(3) 2_645 ?
N11 C13 1.46(2) . ?
N11 C17 1.49(2) . ?
N11 C11 1.498(19) . ?
N11 C15 1.53(2) . ?
N12 C14 1.47(2) 1_545 ?
N12 C18 1.474(19) . ?
N12 C16 1.488(19) 1_545 ?
N12 C12 1.52(2) 1_545 ?
C11 C12 1.51(2) . ?
C12 N12 1.52(2) 1_565 ?
C13 C14 1.54(2) . ?
C14 N12 1.47(2) 1_565 ?
C15 C16 1.55(2) . ?
C16 N12 1.488(19) 1_565 ?
N21 C23 1.49(2) . ?
N21 C21 1.51(2) 1_445 ?
N21 C25 1.51(2) . ?
N21 C27 1.52(2) . ?
N22 C24 1.48(2) . ?
N22 C26 1.50(2) . ?
N22 C28 1.50(2) 2_545 ?
N22 C22 1.523(19) 1_445 ?
C21 C22 1.491(19) . ?
C21 N21 1.51(2) 1_665 ?
C22 N22 1.523(19) 1_665 ?
C23 C24 1.56(2) . ?
C25 C26 1.48(2) . ?
C28 N22 1.50(2) 2 ?
N31 C37 1.48(2) 2_646 ?
N31 C35 1.49(2) . ?
N31 C31 1.51(2) . ?
N31 C33 1.52(2) . ?
N32 C36 1.46(2) . ?
N32 C34 1.49(2) . ?
N32 C38 1.49(2) . ?
N32 C32 1.51(2) . ?
C31 C32 1.51(2) . ?
C33 C34 1.52(2) . ?
C35 C36 1.51(2) . ?
C37 N31 1.48(2) 2_656 ?
N41 C47 1.478(19) . ?
N41 C45 1.515(19) . ?
N41 C41 1.525(19) . ?
N41 C43 1.53(2) 1_565 ?
N42 C42 1.46(2) . ?
N42 C44 1.499(18) 1_565 ?
N42 C48 1.502(19) . ?
N42 C46 1.520(19) 1_455 ?
C41 C42 1.51(2) . ?
C43 C44 1.50(2) . ?
C43 N41 1.53(2) 1_545 ?
C44 N42 1.499(18) 1_545 ?
C45 C46 1.52(2) 1_455 ?
C46 C45 1.52(2) 1_655 ?
C46 N42 1.520(19) 1_655 ?

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
Cu8 I1 Cu1 75.59(8) 2_655 1_565 ?
Cu1 I2 Cu2 61.80(7) . . ?
Cu1 I3 Cu2 61.45(7) . . ?
Cu2 I4 Cu3 75.27(7) 1_565 1_565 ?
Cu3 I5 Cu2 75.43(8) . . ?
Cu4 I6 Cu3 60.96(7) . . ?
Cu4 I7 Cu3 61.71(7) 1_565 1_565 ?
Cu5 I8 Cu4 78.46(8) 2_646 . ?
Cu5 I9 Cu4 78.37(8) . 2_656 ?
Cu5 I10 Cu6 60.09(7) . . ?
Cu6 I11 Cu5 60.16(7) . . ?
Cu6 I12 Cu7 77.31(8) . . ?
Cu7 I13 Cu6 77.23(7) . . ?
Cu7 I14 Cu8 61.08(7) . . ?
Cu8 I15 Cu7 60.71(7) . . ?
Cu8 I16 Cu1 75.52(8) . 2_655 ?
I1 Cu1 I16 104.17(8) 1_545 2_645 ?
I1 Cu1 I2 120.58(9) 1_545 . ?
I16 Cu1 I2 107.03(9) 2_645 . ?
I1 Cu1 I3 107.80(9) 1_545 . ?
I16 Cu1 I3 108.50(9) 2_645 . ?
I2 Cu1 I3 108.24(9) . . ?
I1 Cu1 Cu2 104.10(10) 1_545 . ?
I16 Cu1 Cu2 151.63(12) 2_645 . ?
I2 Cu1 Cu2 59.28(8) . . ?
I3 Cu1 Cu2 59.91(8) . . ?
I4 Cu2 I5 104.41(8) 1_545 . ?
I4 Cu2 I2 114.13(9) 1_545 . ?
I5 Cu2 I2 106.36(9) . . ?
I4 Cu2 I3 116.11(9) 1_545 . ?
I5 Cu2 I3 108.37(9) . . ?
I2 Cu2 I3 106.91(8) . . ?
I4 Cu2 Cu1 105.99(10) 1_545 . ?
I5 Cu2 Cu1 149.55(11) . . ?
I2 Cu2 Cu1 58.92(8) . . ?
I3 Cu2 Cu1 58.64(8) . . ?
I5 Cu3 I4 104.79(8) . 1_545 ?
I5 Cu3 I7 115.54(9) . 1_545 ?
I4 Cu3 I7 106.38(8) 1_545 1_545 ?
I5 Cu3 I6 115.49(9) . . ?
I4 Cu3 I6 108.03(9) 1_545 . ?
I7 Cu3 I6 106.06(8) 1_545 . ?
I5 Cu3 Cu4 104.58(10) . . ?
I4 Cu3 Cu4 150.61(11) 1_545 . ?
I7 Cu3 Cu4 59.01(7) 1_545 . ?
I6 Cu3 Cu4 59.04(7) . . ?
I9 Cu4 I8 101.07(8) 2_646 . ?
I9 Cu4 I7 105.54(8) 2_646 1_545 ?
I8 Cu4 I7 117.58(9) . 1_545 ?
I9 Cu4 I6 111.33(8) 2_646 . ?
I8 Cu4 I6 113.86(9) . . ?
I7 Cu4 I6 107.03(9) 1_545 . ?
I9 Cu4 Cu3 153.66(11) 2_646 . ?
I8 Cu4 Cu3 105.11(9) . . ?
I7 Cu4 Cu3 59.28(7) 1_545 . ?
I6 Cu4 Cu3 59.99(7) . . ?
I8 Cu5 I9 101.38(8) 2_656 . ?
I8 Cu5 I10 108.43(9) 2_656 . ?
I9 Cu5 I10 111.37(9) . . ?
I8 Cu5 Cu6 151.90(12) 2_656 . ?
I9 Cu5 Cu6 106.70(10) . . ?
I10 Cu5 Cu6 60.08(8) . . ?
I8 Cu5 I11 106.81(8) 2_656 . ?
I9 Cu5 I11 119.80(9) . . ?
I10 Cu5 I11 108.29(9) . . ?
Cu6 Cu5 I11 59.52(8) . . ?
I12 Cu6 I13 102.83(8) . . ?
I12 Cu6 I11 112.57(9) . . ?
I13 Cu6 I11 108.55(9) . . ?
I12 Cu6 I10 115.50(9) . . ?
I13 Cu6 I10 108.25(9) . . ?
I11 Cu6 I10 108.73(9) . . ?
I12 Cu6 Cu5 103.26(10) . . ?
I13 Cu6 Cu5 153.90(11) . . ?
I11 Cu6 Cu5 60.32(8) . . ?
I10 Cu6 Cu5 59.83(8) . . ?
I13 Cu7 I14 112.96(9) . . ?
I13 Cu7 I12 102.62(8) . . ?
I14 Cu7 I12 106.56(9) . . ?
I13 Cu7 I15 117.48(9) . . ?
I14 Cu7 I15 107.84(9) . . ?
I12 Cu7 I15 108.69(9) . . ?
I13 Cu7 Cu8 105.42(10) . . ?
I14 Cu7 Cu8 59.82(7) . . ?
I12 Cu7 Cu8 151.86(11) . . ?
I15 Cu7 Cu8 59.50(8) . . ?
I1 Cu8 I16 104.31(9) 2_645 . ?
I1 Cu8 I14 105.51(8) 2_645 . ?
I16 Cu8 I14 115.54(9) . . ?
I1 Cu8 I15 109.43(9) 2_645 . ?
I16 Cu8 I15 114.07(8) . . ?
I14 Cu8 I15 107.50(9) . . ?
I1 Cu8 Cu7 151.12(11) 2_645 . ?
I16 Cu8 Cu7 104.48(9) . . ?
I14 Cu8 Cu7 59.11(7) . . ?
I15 Cu8 Cu7 59.79(7) . . ?
C13 N11 C17 112.2(13) . . ?
C13 N11 C11 109.4(12) . . ?
C17 N11 C11 109.1(12) . . ?
C13 N11 C15 110.1(12) . . ?
C17 N11 C15 108.7(12) . . ?
C11 N11 C15 107.3(12) . . ?
C14 N12 C18 112.0(12) 1_545 . ?
C14 N12 C16 111.0(12) 1_545 1_545 ?
C18 N12 C16 109.1(12) . 1_545 ?
C14 N12 C12 108.7(12) 1_545 1_545 ?
C18 N12 C12 109.1(12) . 1_545 ?
C16 N12 C12 106.9(12) 1_545 1_545 ?
N11 C11 C12 110.0(12) . . ?
C11 C12 N12 109.3(12) . 1_565 ?
N11 C13 C14 111.0(13) . . ?
N12 C14 C13 108.6(13) 1_565 . ?
N11 C15 C16 107.1(12) . . ?
N12 C16 C15 110.5(12) 1_565 . ?
C23 N21 C21 109.9(12) . 1_445 ?
C23 N21 C25 110.5(13) . . ?
C21 N21 C25 109.1(12) 1_445 . ?
C23 N21 C27 107.8(13) . . ?
C21 N21 C27 109.4(12) 1_445 . ?
C25 N21 C27 110.1(13) . . ?
C24 N22 C26 110.8(13) . . ?
C24 N22 C28 110.2(13) . 2_545 ?
C26 N22 C28 111.5(13) . 2_545 ?
C24 N22 C22 109.2(12) . 1_445 ?
C26 N22 C22 107.1(12) . 1_445 ?
C28 N22 C22 108.0(12) 2_545 1_445 ?
C22 C21 N21 109.0(12) . 1_665 ?
C21 C22 N22 110.3(12) . 1_665 ?
N21 C23 C24 108.8(13) . . ?
N22 C24 C23 108.6(13) . . ?
C26 C25 N21 108.1(13) . . ?
C25 C26 N22 112.1(14) . . ?
C37 N31 C35 111.1(13) 2_646 . ?
C37 N31 C31 111.6(13) 2_646 . ?
C35 N31 C31 108.9(13) . . ?
C37 N31 C33 108.2(12) 2_646 . ?
C35 N31 C33 108.0(13) . . ?
C31 N31 C33 109.0(12) . . ?
C36 N32 C34 110.6(14) . . ?
C36 N32 C38 110.9(14) . . ?
C34 N32 C38 107.7(13) . . ?
C36 N32 C32 109.1(13) . . ?
C34 N32 C32 108.7(13) . . ?
C38 N32 C32 109.7(14) . . ?
C32 C31 N31 110.3(14) . . ?
N32 C32 C31 109.4(14) . . ?
N31 C33 C34 109.2(13) . . ?
N32 C34 C33 109.8(13) . . ?
N31 C35 C36 109.9(15) . . ?
N32 C36 C35 110.4(15) . . ?
C47 N41 C45 107.8(11) . . ?
C47 N41 C41 111.0(12) . . ?
C45 N41 C41 109.8(11) . . ?
C47 N41 C43 112.5(12) . 1_565 ?
C45 N41 C43 108.5(12) . 1_565 ?
C41 N41 C43 107.2(12) . 1_565 ?
C42 N42 C44 107.7(12) . 1_565 ?
C42 N42 C48 111.9(12) . . ?
C44 N42 C48 108.8(12) 1_565 . ?
C42 N42 C46 108.5(12) . 1_455 ?
C44 N42 C46 109.1(11) 1_565 1_455 ?
C48 N42 C46 110.8(12) . 1_455 ?
C42 C41 N41 107.8(12) . . ?
N42 C42 C41 112.4(13) . . ?
C44 C43 N41 109.9(12) . 1_545 ?
N42 C44 C43 110.0(12) 1_545 . ?
N41 C45 C46 108.8(12) . 1_455 ?
C45 C46 N42 110.6(12) 1_655 1_655 ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.181

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
