# 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_1
_audit_block_doi                 10.5517/cc13tk5n
_database_code_depnum_ccdc_archive 'CCDC 1037451'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H58 Cl6 Cu4 N4 Se8'
_chemical_formula_weight         1573.34

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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        Pcan
_space_group_name_Hall           ?

_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+1/2, -y+1/2, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   11.7089(5)
_cell_length_b                   17.4277(7)
_cell_length_c                   26.6735(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5443.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9178
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.26

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.211
_shelx_estimated_absorpt_T_min   0.126
_shelx_estimated_absorpt_T_max   0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2851
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15181
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4765
_reflns_number_gt                3187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2 v2014.11-0'
_computing_cell_refinement       'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_data_reduction        'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+6.5742P] 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_number_reflns         4765
_refine_ls_number_parameters     239
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_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_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
C1 C 0.0509(7) -0.0666(6) 0.1653(4) 0.054(3) Uani 1 1 d . . . . .
C2 C -0.1210(8) -0.0683(7) 0.1128(4) 0.067(3) Uani 1 1 d . . . . .
H2A H -0.1425 -0.0979 0.0835 0.080 Uiso 1 1 calc R U . . .
H2B H -0.0962 -0.0181 0.1014 0.080 Uiso 1 1 calc R U . . .
C3 C -0.2246(8) -0.0590(7) 0.1466(5) 0.065(3) Uani 1 1 d . . . . .
H3A H -0.2037 -0.0309 0.1766 0.078 Uiso 1 1 calc R U . . .
H3B H -0.2531 -0.1090 0.1566 0.078 Uiso 1 1 calc R U . . .
C4 C -0.3176(9) -0.0151(8) 0.1175(6) 0.091(4) Uani 1 1 d . . . . .
H4A H -0.2859 0.0314 0.1042 0.137 Uiso 1 1 calc R U . . .
H4B H -0.3795 -0.0028 0.1398 0.137 Uiso 1 1 calc R U . . .
H4C H -0.3454 -0.0464 0.0906 0.137 Uiso 1 1 calc R U . . .
C5 C -0.0205(9) -0.1904(6) 0.1326(5) 0.067(3) Uani 1 1 d . . . . .
H5A H -0.0980 -0.2100 0.1315 0.081 Uiso 1 1 calc R U . . .
H5B H 0.0163 -0.2121 0.1620 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0409(14) -0.2167(8) 0.0874(5) 0.109(5) Uani 1 1 d . . . . .
H6A H 0.1202 -0.2010 0.0894 0.131 Uiso 1 1 calc R U . . .
H6B H 0.0076 -0.1928 0.0580 0.131 Uiso 1 1 calc R U . . .
C7 C 0.035(2) -0.3019(10) 0.0819(8) 0.206(13) Uani 1 1 d . . . . .
H7A H 0.0644 -0.3257 0.1117 0.309 Uiso 1 1 calc R U . . .
H7B H 0.0800 -0.3175 0.0536 0.309 Uiso 1 1 calc R U . . .
H7C H -0.0429 -0.3172 0.0770 0.309 Uiso 1 1 calc R U . . .
C8 C 0.4839(6) 0.1282(5) 0.2080(4) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.5494(9) 0.1832(6) 0.1265(4) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.5109 0.1401 0.1109 0.078 Uiso 1 1 calc R U . . .
H9B H 0.6256 0.1865 0.1124 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4857(15) 0.2552(8) 0.1147(5) 0.105(5) Uani 1 1 d . . . . .
H10A H 0.4092 0.2516 0.1285 0.126 Uiso 1 1 calc R U . . .
H10B H 0.5236 0.2982 0.1306 0.126 Uiso 1 1 calc R U . . .
C11 C 0.4782(19) 0.2693(12) 0.0601(7) 0.176(10) Uani 1 1 d . . . . .
H11A H 0.5065 0.3198 0.0528 0.264 Uiso 1 1 calc R U . . .
H11B H 0.4001 0.2654 0.0496 0.264 Uiso 1 1 calc R U . . .
H11C H 0.5233 0.2319 0.0426 0.264 Uiso 1 1 calc R U . . .
C12 C 0.6578(8) 0.2052(6) 0.2052(4) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.6363 0.2222 0.2385 0.074 Uiso 1 1 calc R U . . .
H12B H 0.6803 0.2500 0.1860 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7578(7) 0.1517(6) 0.2092(4) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.7880 0.1411 0.1761 0.071 Uiso 1 1 calc R U . . .
H13B H 0.7334 0.1035 0.2240 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8517(9) 0.1882(8) 0.2421(5) 0.086(4) Uani 1 1 d . . . . .
H14A H 0.8784 0.2346 0.2265 0.129 Uiso 1 1 calc R U . . .
H14B H 0.9141 0.1529 0.2456 0.129 Uiso 1 1 calc R U . . .
H14C H 0.8210 0.1999 0.2746 0.129 Uiso 1 1 calc R U . . .
C15 C 0.7421(11) 0.4899(9) 0.0609(6) 0.253(17) Uani 1 1 d D . . . .
H15 H 0.7286 0.4904 0.0971 0.304 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6414(11) 0.5314(9) 0.0209(3) 0.401(10) Uani 1 1 d D . . . .
Cl2 Cl 0.8770(12) 0.5172(10) 0.0375(4) 0.405(11) Uani 1 1 d D . . . .
Cl3 Cl 0.7540(13) 0.4011(8) 0.0292(4) 0.352(7) Uani 1 1 d D . . . .
Cu1 Cu 0.34079(9) -0.03936(7) 0.20407(5) 0.0489(4) Uani 1 1 d . . . . .
Cu2 Cu 0.19059(9) 0.06990(6) 0.22529(5) 0.0504(4) Uani 1 1 d . . . . .
N1 N -0.0249(6) -0.1069(4) 0.1383(3) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.5582(6) 0.1695(4) 0.1810(3) 0.049(2) Uani 1 1 d . . . . .
Se1 Se 0.03576(8) 0.03814(6) 0.17240(5) 0.0695(4) Uani 1 1 d . . . . .
Se2 Se 0.17936(7) -0.12165(5) 0.19244(4) 0.0513(3) Uani 1 1 d . . . . .
Se3 Se 0.35350(7) 0.08777(6) 0.17214(4) 0.0487(3) Uani 1 1 d . . . . .
Se4 Se 0.50398(8) -0.11205(6) 0.22483(4) 0.0565(3) Uani 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
C1 N1 1.342(12) . ?
C1 Se1 1.844(11) . ?
C1 Se2 1.926(9) . ?
C2 N1 1.476(12) . ?
C2 C3 1.520(15) . ?
C3 C4 1.541(15) . ?
C5 N1 1.463(12) . ?
C5 C6 1.479(17) . ?
C6 C7 1.49(2) . ?
C8 N2 1.339(11) . ?
C8 Se4 1.828(9) 3 ?
C8 Se3 1.936(8) . ?
C9 N2 1.477(13) . ?
C9 C10 1.493(18) . ?
C10 C11 1.48(2) . ?
C12 N2 1.470(11) . ?
C12 C13 1.501(14) . ?
C13 C14 1.543(14) . ?
C15 Cl1 1.747(10) . ?
C15 Cl2 1.764(10) . ?
C15 Cl3 1.769(10) . ?
Cu1 Se4 2.3584(14) . ?
Cu1 Se3 2.3784(15) . ?
Cu1 Se2 2.3928(14) . ?
Cu1 Cu2 2.6318(16) 3 ?
Cu1 Cu2 2.6531(16) . ?
Cu1 Cu1 2.808(3) 3 ?
Cu2 Se1 2.3629(15) . ?
Cu2 Se2 2.3763(17) 3 ?
Cu2 Se3 2.3969(15) . ?
Cu2 Cu1 2.6318(16) 3 ?
Cu2 Cu2 2.770(2) 3 ?
Se2 Cu2 2.3763(17) 3 ?
Se4 C8 1.828(9) 3 ?

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
N1 C1 Se1 120.7(7) . . ?
N1 C1 Se2 117.2(7) . . ?
Se1 C1 Se2 122.0(5) . . ?
N1 C2 C3 112.6(9) . . ?
C2 C3 C4 108.6(10) . . ?
N1 C5 C6 114.2(10) . . ?
C5 C6 C7 111.5(14) . . ?
N2 C8 Se4 121.8(7) . 3 ?
N2 C8 Se3 116.2(7) . . ?
Se4 C8 Se3 122.0(4) 3 . ?
N2 C9 C10 112.2(9) . . ?
C11 C10 C9 112.1(14) . . ?
N2 C12 C13 112.8(8) . . ?
C12 C13 C14 109.9(9) . . ?
Cl1 C15 Cl2 106.1(11) . . ?
Cl1 C15 Cl3 97.1(10) . . ?
Cl2 C15 Cl3 89.8(9) . . ?
Se4 Cu1 Se3 122.26(6) . . ?
Se4 Cu1 Se2 110.40(6) . . ?
Se3 Cu1 Se2 124.14(6) . . ?
Se4 Cu1 Cu2 105.35(6) . 3 ?
Se3 Cu1 Cu2 119.12(5) . 3 ?
Se2 Cu1 Cu2 56.21(4) . 3 ?
Se4 Cu1 Cu2 150.75(7) . . ?
Se3 Cu1 Cu2 56.58(4) . . ?
Se2 Cu1 Cu2 86.23(4) . . ?
Cu2 Cu1 Cu2 63.22(5) 3 . ?
Se4 Cu1 Cu1 93.30(5) . 3 ?
Se3 Cu1 Cu1 81.80(6) . 3 ?
Se2 Cu1 Cu1 113.95(5) . 3 ?
Cu2 Cu1 Cu1 58.27(4) 3 3 ?
Cu2 Cu1 Cu1 57.54(4) . 3 ?
Se1 Cu2 Se2 126.71(6) . 3 ?
Se1 Cu2 Se3 106.73(7) . . ?
Se2 Cu2 Se3 122.75(6) 3 . ?
Se1 Cu2 Cu1 153.22(6) . 3 ?
Se2 Cu2 Cu1 56.81(4) 3 3 ?
Se3 Cu2 Cu1 85.29(5) . 3 ?
Se1 Cu2 Cu1 102.31(6) . . ?
Se2 Cu2 Cu1 120.40(6) 3 . ?
Se3 Cu2 Cu1 55.92(4) . . ?
Cu1 Cu2 Cu1 64.19(6) 3 . ?
Se1 Cu2 Cu2 94.48(5) . 3 ?
Se2 Cu2 Cu2 83.94(6) 3 3 ?
Se3 Cu2 Cu2 113.31(5) . 3 ?
Cu1 Cu2 Cu2 58.77(4) 3 3 ?
Cu1 Cu2 Cu2 58.01(4) . 3 ?
C1 N1 C5 123.5(8) . . ?
C1 N1 C2 120.8(8) . . ?
C5 N1 C2 115.6(8) . . ?
C8 N2 C12 120.4(9) . . ?
C8 N2 C9 124.9(8) . . ?
C12 N2 C9 114.7(8) . . ?
C1 Se1 Cu2 102.7(3) . . ?
C1 Se2 Cu2 101.6(3) . 3 ?
C1 Se2 Cu1 111.6(3) . . ?
Cu2 Se2 Cu1 66.98(5) 3 . ?
C8 Se3 Cu1 102.2(3) . . ?
C8 Se3 Cu2 112.5(3) . . ?
Cu1 Se3 Cu2 67.50(4) . . ?
C8 Se4 Cu1 102.1(3) 3 . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.178

_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
####################################################################### 
# 
# 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_2H
_audit_block_doi                 10.5517/cc13tk6p
_database_code_depnum_ccdc_archive 'CCDC 1037452'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H85 Cu8 F6 N6 P Se12'
_chemical_formula_weight         2274.96

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.5076(11)
_cell_length_b                   15.5076(11)
_cell_length_c                   18.5340(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3860.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.55

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.882
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13863
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_full        24.982
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2277
_reflns_number_gt                1566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 

Eight Cu atoms are disordered at 16 positions on general and special 
positions in which each Cu is refined as 50% occupancy. PARTs cannot 
be used in this case to model appropriate pairs from symmetry equivalent 
Cu atoms. The geometry for Cu8 core in this case is tetracapped tetrahedron, 
which is described in paper.

;

_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_cell_refinement       'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_data_reduction        'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+6.1149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2277
_refine_ls_number_parameters     132
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.070
_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_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
C1 C 0.0575(5) 0.2495(5) 0.6175(4) 0.0525(17) Uani 1 1 d . . . . .
C2 C -0.0094(7) 0.3279(6) 0.6977(4) 0.076(2) Uani 1 1 d . . . . .
H2A H -0.0720 0.2657 0.6941 0.091 Uiso 1 1 calc R U . . .
H2B H -0.0227 0.3818 0.6890 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0325(8) 0.3380(7) 0.7735(4) 0.088(3) Uani 1 1 d . . . . .
H3A H 0.0989 0.3957 0.7757 0.106 Uiso 1 1 calc R U . . .
H3B H 0.0373 0.2796 0.7850 0.106 Uiso 1 1 calc R U . . .
C4 C -0.0348(10) 0.3495(9) 0.8293(5) 0.129(4) Uani 1 1 d . . . . .
H4A H -0.0416 0.4058 0.8168 0.193 Uiso 1 1 calc R U . . .
H4B H -0.0054 0.3593 0.8763 0.193 Uiso 1 1 calc R U . . .
H4C H -0.0992 0.2904 0.8294 0.193 Uiso 1 1 calc R U . . .
C5 C 0.1318(6) 0.4321(6) 0.6155(4) 0.073(2) Uani 1 1 d . . . . .
H5A H 0.1935 0.4351 0.6017 0.088 Uiso 1 1 calc R U . . .
H5B H 0.1464 0.4798 0.6540 0.088 Uiso 1 1 calc R U . . .
C6 C 0.0893(7) 0.4600(7) 0.5507(5) 0.091(3) Uani 1 1 d . . . . .
H6A H 0.0727 0.4110 0.5128 0.109 Uiso 1 1 calc R U . . .
H6B H 0.0286 0.4589 0.5650 0.109 Uiso 1 1 calc R U . . .
C7 C 0.1608(9) 0.5595(9) 0.5225(8) 0.140(5) Uani 1 1 d . . . . .
H7A H 0.1868 0.6061 0.5617 0.211 Uiso 1 1 calc R U . . .
H7B H 0.1276 0.5802 0.4889 0.211 Uiso 1 1 calc R U . . .
H7C H 0.2143 0.5569 0.4986 0.211 Uiso 1 1 calc R U . . .
Cu1 Cu 0.17380(18) 0.12926(17) 0.55048(11) 0.0569(6) Uani 0.5 1 d . . P . .
Cu2 Cu 0.0000 0.0000 0.6431(2) 0.0552(9) Uani 0.5 3 d S T P . .
Cu3 Cu 0.0000 0.0000 0.5982(2) 0.0584(9) Uani 0.5 3 d S T P . .
Cu4 Cu 0.11768(19) 0.08742(18) 0.53489(12) 0.0585(6) Uani 0.5 1 d . . P . .
F1 F 0.4226(6) 0.7556(6) 0.7141(6) 0.151(4) Uani 0.75 1 d D . P A 1
F2 F 0.3333 0.6667 0.6659(5) 0.190(8) Uani 0.75 3 d DS T P A 2
N1 N 0.0602(4) 0.3302(4) 0.6420(3) 0.0593(15) Uani 1 1 d . . . . .
P1 P 0.3333 0.6667 0.7500 0.0635(13) Uani 1 6 d DS T P . .
Se1 Se 0.16436(6) 0.04018(6) 0.65440(4) 0.0600(3) Uani 1 1 d . . . . .
Se2 Se 0.14875(6) 0.26213(5) 0.54511(4) 0.0615(3) Uani 1 1 d . . . . .
H0 H 0.0000 0.0000 0.5000 0.04(4) Uiso 1 6 d S . P . .


_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
C1 N1 1.312(9) . ?
C1 Se2 1.887(7) . ?
C1 Se1 1.896(7) 2 ?
C2 N1 1.482(9) . ?
C2 C3 1.523(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.540(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.489(10) . ?
C5 C6 1.532(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.473(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
Cu1 Cu4 0.835(2) . ?
Cu1 Se2 2.282(2) . ?
Cu1 Se2 2.326(2) 8_556 ?
Cu1 Se1 2.332(2) . ?
Cu1 Cu3 2.581(3) . ?
Cu1 Cu4 2.663(4) 9_556 ?
Cu1 Cu4 2.665(4) 8_556 ?
Cu1 Cu2 2.971(3) . ?
Cu2 Cu3 0.833(4) . ?
Cu2 Se1 2.3109(8) . ?
Cu2 Se1 2.3109(9) 3 ?
Cu2 Se1 2.3109(8) 2 ?
Cu2 Cu4 2.592(4) 3 ?
Cu2 Cu4 2.592(4) 2 ?
Cu2 Cu4 2.592(4) . ?
Cu2 Cu1 2.971(3) 3 ?
Cu2 Cu1 2.971(3) 2 ?
Cu3 Cu4 2.018(3) . ?
Cu3 Cu4 2.018(3) 3 ?
Cu3 Cu4 2.018(3) 2 ?
Cu3 Se1 2.5262(19) . ?
Cu3 Se1 2.5263(19) 3 ?
Cu3 Se1 2.5263(19) 2 ?
Cu3 Cu1 2.581(3) 3 ?
Cu3 Cu1 2.581(3) 2 ?
Cu3 Cu4 2.963(4) 7_556 ?
Cu3 Cu4 2.963(4) 8_556 ?
Cu3 H0 1.820(4) . ?
Cu4 Cu4 2.090(4) 9_556 ?
Cu4 Cu4 2.090(4) 8_556 ?
Cu4 Se2 2.511(2) . ?
Cu4 Se2 2.545(2) 8_556 ?
Cu4 Se1 2.549(2) . ?
Cu4 Cu1 2.663(4) 8_556 ?
Cu4 Cu1 2.665(4) 9_556 ?
Cu4 Cu4 2.843(4) 2 ?
Cu4 Cu4 2.843(5) 3 ?
Cu4 H0 1.764(3) . ?
F1 P1 1.534(5) . ?
F2 P1 1.560(9) . ?
P1 F1 1.534(5) 5_556 ?
P1 F1 1.534(5) 2_665 ?
P1 F1 1.534(6) 4_666 ?
P1 F1 1.534(6) 6_566 ?
P1 F1 1.534(5) 3_565 ?
P1 F2 1.560(9) 4_666 ?
Se1 C1 1.896(7) 3 ?
Se2 Cu1 2.327(2) 9_556 ?
Se2 Cu4 2.545(2) 9_556 ?

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
N1 C1 Se2 118.9(5) . . ?
N1 C1 Se1 118.7(5) . 2 ?
Se2 C1 Se1 122.4(4) . 2 ?
N1 C2 C3 111.9(7) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 110.6(8) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.1(6) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.7(8) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cu4 Cu1 Se2 96.0(3) . . ?
Cu4 Cu1 Se2 95.4(3) . 8_556 ?
Se2 Cu1 Se2 115.94(9) . 8_556 ?
Cu4 Cu1 Se1 95.3(3) . . ?
Se2 Cu1 Se1 125.62(10) . . ?
Se2 Cu1 Se1 115.60(9) 8_556 . ?
Cu4 Cu1 Cu3 40.3(2) . . ?
Se2 Cu1 Cu3 97.65(8) . . ?
Se2 Cu1 Cu3 128.32(12) 8_556 . ?
Se1 Cu1 Cu3 61.64(9) . . ?
Cu4 Cu1 Cu4 39.7(2) . 9_556 ?
Se2 Cu1 Cu4 61.38(9) . 9_556 ?
Se2 Cu1 Cu4 93.26(8) 8_556 9_556 ?
Se1 Cu1 Cu4 130.40(9) . 9_556 ?
Cu3 Cu1 Cu4 68.79(10) . 9_556 ?
Cu4 Cu1 Cu4 39.5(2) . 8_556 ?
Se2 Cu1 Cu4 125.36(9) . 8_556 ?
Se2 Cu1 Cu4 59.93(8) 8_556 8_556 ?
Se1 Cu1 Cu4 94.99(9) . 8_556 ?
Cu3 Cu1 Cu4 68.75(9) . 8_556 ?
Cu4 Cu1 Cu4 64.49(9) 9_556 8_556 ?
Cu4 Cu1 Cu2 55.5(2) . . ?
Se2 Cu1 Cu2 97.35(8) . . ?
Se2 Cu1 Cu2 138.77(10) 8_556 . ?
Se1 Cu1 Cu2 49.90(7) . . ?
Cu3 Cu1 Cu2 15.27(7) . . ?
Cu4 Cu1 Cu2 81.50(8) 9_556 . ?
Cu4 Cu1 Cu2 81.46(8) 8_556 . ?
Cu3 Cu2 Se1 95.19(10) . . ?
Cu3 Cu2 Se1 95.19(10) . 3 ?
Se1 Cu2 Se1 119.19(3) . 3 ?
Cu3 Cu2 Se1 95.19(10) . 2 ?
Se1 Cu2 Se1 119.19(3) . 2 ?
Se1 Cu2 Se1 119.19(3) 3 2 ?
Cu3 Cu2 Cu4 39.29(8) . 3 ?
Se1 Cu2 Cu4 92.68(9) . 3 ?
Se1 Cu2 Cu4 62.34(7) 3 3 ?
Se1 Cu2 Cu4 128.85(15) 2 3 ?
Cu3 Cu2 Cu4 39.29(8) . 2 ?
Se1 Cu2 Cu4 128.85(15) . 2 ?
Se1 Cu2 Cu4 92.68(9) 3 2 ?
Se1 Cu2 Cu4 62.34(7) 2 2 ?
Cu4 Cu2 Cu4 66.52(13) 3 2 ?
Cu3 Cu2 Cu4 39.29(8) . . ?
Se1 Cu2 Cu4 62.34(7) . . ?
Se1 Cu2 Cu4 128.85(15) 3 . ?
Se1 Cu2 Cu4 92.68(9) 2 . ?
Cu4 Cu2 Cu4 66.52(13) 3 . ?
Cu4 Cu2 Cu4 66.52(13) 2 . ?
Cu3 Cu2 Cu1 54.70(8) . . ?
Se1 Cu2 Cu1 50.52(6) . . ?
Se1 Cu2 Cu1 140.44(13) 3 . ?
Se1 Cu2 Cu1 91.24(7) 2 . ?
Cu4 Cu2 Cu1 79.14(12) 3 . ?
Cu4 Cu2 Cu1 79.09(13) 2 . ?
Cu4 Cu2 Cu1 15.40(5) . . ?
Cu3 Cu2 Cu1 54.70(8) . 3 ?
Se1 Cu2 Cu1 91.24(7) . 3 ?
Se1 Cu2 Cu1 50.52(6) 3 3 ?
Se1 Cu2 Cu1 140.44(13) 2 3 ?
Cu4 Cu2 Cu1 15.40(5) 3 3 ?
Cu4 Cu2 Cu1 79.14(12) 2 3 ?
Cu4 Cu2 Cu1 79.09(13) . 3 ?
Cu1 Cu2 Cu1 89.94(11) . 3 ?
Cu3 Cu2 Cu1 54.70(8) . 2 ?
Se1 Cu2 Cu1 140.44(13) . 2 ?
Se1 Cu2 Cu1 91.24(7) 3 2 ?
Se1 Cu2 Cu1 50.52(6) 2 2 ?
Cu4 Cu2 Cu1 79.09(13) 3 2 ?
Cu4 Cu2 Cu1 15.40(5) 2 2 ?
Cu4 Cu2 Cu1 79.14(12) . 2 ?
Cu1 Cu2 Cu1 89.94(11) . 2 ?
Cu1 Cu2 Cu1 89.94(11) 3 2 ?
Cu2 Cu3 Cu4 125.55(13) . . ?
Cu2 Cu3 Cu4 125.55(13) . 3 ?
Cu4 Cu3 Cu4 89.59(18) . 3 ?
Cu2 Cu3 Cu4 125.55(13) . 2 ?
Cu4 Cu3 Cu4 89.59(18) . 2 ?
Cu4 Cu3 Cu4 89.59(18) 3 2 ?
Cu2 Cu3 Se1 65.65(9) . . ?
Cu4 Cu3 Se1 67.17(7) . . ?
Cu4 Cu3 Se1 102.27(7) 3 . ?
Cu4 Cu3 Se1 153.49(10) 2 . ?
Cu2 Cu3 Se1 65.65(9) . 3 ?
Cu4 Cu3 Se1 153.49(10) . 3 ?
Cu4 Cu3 Se1 67.17(7) 3 3 ?
Cu4 Cu3 Se1 102.27(7) 2 3 ?
Se1 Cu3 Se1 104.18(11) . 3 ?
Cu2 Cu3 Se1 65.65(9) . 2 ?
Cu4 Cu3 Se1 102.27(7) . 2 ?
Cu4 Cu3 Se1 153.49(10) 3 2 ?
Cu4 Cu3 Se1 67.17(7) 2 2 ?
Se1 Cu3 Se1 104.18(11) . 2 ?
Se1 Cu3 Se1 104.18(11) 3 2 ?
Cu2 Cu3 Cu1 110.04(11) . . ?
Cu4 Cu3 Cu1 15.52(7) . . ?
Cu4 Cu3 Cu1 100.58(15) 3 . ?
Cu4 Cu3 Cu1 100.50(16) 2 . ?
Se1 Cu3 Cu1 54.32(5) . . ?
Se1 Cu3 Cu1 153.91(6) 3 . ?
Se1 Cu3 Cu1 96.26(5) 2 . ?
Cu2 Cu3 Cu1 110.03(10) . 3 ?
Cu4 Cu3 Cu1 100.50(15) . 3 ?
Cu4 Cu3 Cu1 15.52(7) 3 3 ?
Cu4 Cu3 Cu1 100.58(15) 2 3 ?
Se1 Cu3 Cu1 96.26(5) . 3 ?
Se1 Cu3 Cu1 54.32(5) 3 3 ?
Se1 Cu3 Cu1 153.91(6) 2 3 ?
Cu1 Cu3 Cu1 108.90(11) . 3 ?
Cu2 Cu3 Cu1 110.03(11) . 2 ?
Cu4 Cu3 Cu1 100.58(15) . 2 ?
Cu4 Cu3 Cu1 100.50(15) 3 2 ?
Cu4 Cu3 Cu1 15.52(7) 2 2 ?
Se1 Cu3 Cu1 153.91(6) . 2 ?
Se1 Cu3 Cu1 96.26(5) 3 2 ?
Se1 Cu3 Cu1 54.32(5) 2 2 ?
Cu1 Cu3 Cu1 108.90(11) . 2 ?
Cu1 Cu3 Cu1 108.90(11) 3 2 ?
Cu2 Cu3 Cu4 146.36(7) . 7_556 ?
Cu4 Cu3 Cu4 88.09(18) . 7_556 ?
Cu4 Cu3 Cu4 44.81(9) 3 7_556 ?
Cu4 Cu3 Cu4 44.81(9) 2 7_556 ?
Se1 Cu3 Cu4 140.43(12) . 7_556 ?
Se1 Cu3 Cu4 84.10(7) 3 7_556 ?
Se1 Cu3 Cu4 111.21(8) 2 7_556 ?
Cu1 Cu3 Cu4 103.61(16) . 7_556 ?
Cu1 Cu3 Cu4 56.98(9) 3 7_556 ?
Cu1 Cu3 Cu4 56.91(9) 2 7_556 ?
Cu2 Cu3 Cu4 146.36(7) . 8_556 ?
Cu4 Cu3 Cu4 44.81(9) . 8_556 ?
Cu4 Cu3 Cu4 44.81(9) 3 8_556 ?
Cu4 Cu3 Cu4 88.09(18) 2 8_556 ?
Se1 Cu3 Cu4 84.10(6) . 8_556 ?
Se1 Cu3 Cu4 111.21(8) 3 8_556 ?
Se1 Cu3 Cu4 140.43(12) 2 8_556 ?
Cu1 Cu3 Cu4 56.97(9) . 8_556 ?
Cu1 Cu3 Cu4 56.91(9) 3 8_556 ?
Cu1 Cu3 Cu4 103.61(16) 2 8_556 ?
Cu4 Cu3 Cu4 57.34(11) 7_556 8_556 ?
Cu2 Cu3 H0 180.0 . . ?
Cu4 Cu3 H0 54.45(13) . . ?
Cu4 Cu3 H0 54.45(13) 3 . ?
Cu4 Cu3 H0 54.45(13) 2 . ?
Se1 Cu3 H0 114.35(9) . . ?
Se1 Cu3 H0 114.35(9) 3 . ?
Se1 Cu3 H0 114.35(9) 2 . ?
Cu1 Cu3 H0 69.96(10) . . ?
Cu1 Cu3 H0 69.97(10) 3 . ?
Cu1 Cu3 H0 69.97(10) 2 . ?
Cu4 Cu3 H0 33.64(7) 7_556 . ?
Cu4 Cu3 H0 33.64(7) 8_556 . ?
Cu1 Cu4 Cu3 124.2(3) . . ?
Cu1 Cu4 Cu4 125.5(3) . 9_556 ?
Cu3 Cu4 Cu4 92.32(10) . 9_556 ?
Cu1 Cu4 Cu4 125.8(3) . 8_556 ?
Cu3 Cu4 Cu4 92.32(10) . 8_556 ?
Cu4 Cu4 Cu4 85.72(14) 9_556 8_556 ?
Cu1 Cu4 Se2 64.7(2) . . ?
Cu3 Cu4 Se2 107.60(9) . . ?
Cu4 Cu4 Se2 66.44(9) 9_556 . ?
Cu4 Cu4 Se2 145.81(14) 8_556 . ?
Cu1 Cu4 Se2 65.5(2) . 8_556 ?
Cu3 Cu4 Se2 150.93(11) . 8_556 ?
Cu4 Cu4 Se2 102.85(13) 9_556 8_556 ?
Cu4 Cu4 Se2 64.73(11) 8_556 8_556 ?
Se2 Cu4 Se2 101.21(8) . 8_556 ?
Cu1 Cu4 Se1 65.6(2) . . ?
Cu3 Cu4 Se1 65.99(11) . . ?
Cu4 Cu4 Se1 155.75(13) 9_556 . ?
Cu4 Cu4 Se1 105.01(11) 8_556 . ?
Se2 Cu4 Se1 108.41(9) . . ?
Se2 Cu4 Se1 101.41(8) 8_556 . ?
Cu1 Cu4 Cu2 109.0(3) . . ?
Cu3 Cu4 Cu2 15.15(8) . . ?
Cu4 Cu4 Cu2 103.32(9) 9_556 . ?
Cu4 Cu4 Cu2 103.32(9) 8_556 . ?
Se2 Cu4 Cu2 102.19(8) . . ?
Se2 Cu4 Cu2 150.17(9) 8_556 . ?
Se1 Cu4 Cu2 53.42(7) . . ?
Cu1 Cu4 Cu1 111.0(2) . 8_556 ?
Cu3 Cu4 Cu1 102.42(12) . 8_556 ?
Cu4 Cu4 Cu1 96.05(10) 9_556 8_556 ?
Cu4 Cu4 Cu1 14.79(8) 8_556 8_556 ?
Se2 Cu4 Cu1 145.47(9) . 8_556 ?
Se2 Cu4 Cu1 51.91(6) 8_556 8_556 ?
Se1 Cu4 Cu1 99.06(9) . 8_556 ?
Cu2 Cu4 Cu1 111.00(10) . 8_556 ?
Cu1 Cu4 Cu1 110.8(2) . 9_556 ?
Cu3 Cu4 Cu1 102.34(12) . 9_556 ?
Cu4 Cu4 Cu1 14.72(8) 9_556 9_556 ?
Cu4 Cu4 Cu1 96.04(10) 8_556 9_556 ?
Se2 Cu4 Cu1 53.32(7) . 9_556 ?
Se2 Cu4 Cu1 97.86(7) 8_556 9_556 ?
Se1 Cu4 Cu1 156.02(10) . 9_556 ?
Cu2 Cu4 Cu1 110.92(10) . 9_556 ?
Cu1 Cu4 Cu1 104.04(9) 8_556 9_556 ?
Cu1 Cu4 Cu4 144.2(3) . 2 ?
Cu3 Cu4 Cu4 45.21(9) . 2 ?
Cu4 Cu4 Cu4 47.14(7) 9_556 2 ?
Cu4 Cu4 Cu4 90.001(1) 8_556 2 ?
Se2 Cu4 Cu4 85.27(11) . 2 ?
Se2 Cu4 Cu4 143.93(6) 8_556 2 ?
Se1 Cu4 Cu4 110.16(6) . 2 ?
Cu2 Cu4 Cu4 56.74(7) . 2 ?
Cu1 Cu4 Cu4 104.79(8) 8_556 2 ?
Cu1 Cu4 Cu4 57.71(9) 9_556 2 ?
Cu1 Cu4 Cu4 144.5(3) . 3 ?
Cu3 Cu4 Cu4 45.21(9) . 3 ?
Cu4 Cu4 Cu4 90.001(1) 9_556 3 ?
Cu4 Cu4 Cu4 47.14(7) 8_556 3 ?
Se2 Cu4 Cu4 145.02(11) . 3 ?
Se2 Cu4 Cu4 109.34(10) 8_556 3 ?
Se1 Cu4 Cu4 82.23(8) . 3 ?
Cu2 Cu4 Cu4 56.74(7) . 3 ?
Cu1 Cu4 Cu4 57.80(9) 8_556 3 ?
Cu1 Cu4 Cu4 104.72(8) 9_556 3 ?
Cu4 Cu4 Cu4 60.0 2 3 ?
Cu1 Cu4 H0 178.7(3) . . ?
Cu3 Cu4 H0 57.06(13) . . ?
Cu4 Cu4 H0 53.68(4) 9_556 . ?
Cu4 Cu4 H0 53.68(4) 8_556 . ?
Se2 Cu4 H0 115.06(10) . . ?
Se2 Cu4 H0 113.48(11) 8_556 . ?
Se1 Cu4 H0 115.53(11) . . ?
Cu2 Cu4 H0 72.21(10) . . ?
Cu1 Cu4 H0 68.47(8) 8_556 . ?
Cu1 Cu4 H0 68.40(8) 9_556 . ?
Cu4 Cu4 H0 36.32(4) 2 . ?
Cu4 Cu4 H0 36.32(4) 3 . ?
C1 N1 C2 122.9(6) . . ?
C1 N1 C5 123.3(6) . . ?
C2 N1 C5 113.8(6) . . ?
F1 P1 F1 77.2(8) 5_556 2_665 ?
F1 P1 F1 102.6(5) 5_556 4_666 ?
F1 P1 F1 77.7(8) 2_665 4_666 ?
F1 P1 F1 77.7(8) 5_556 . ?
F1 P1 F1 102.6(5) 2_665 . ?
F1 P1 F1 179.7(8) 4_666 . ?
F1 P1 F1 102.6(5) 5_556 6_566 ?
F1 P1 F1 179.7(8) 2_665 6_566 ?
F1 P1 F1 102.6(5) 4_666 6_566 ?
F1 P1 F1 77.2(8) . 6_566 ?
F1 P1 F1 179.7(7) 5_556 3_565 ?
F1 P1 F1 102.6(5) 2_665 3_565 ?
F1 P1 F1 77.2(8) 4_666 3_565 ?
F1 P1 F1 102.6(5) . 3_565 ?
F1 P1 F1 77.7(8) 6_566 3_565 ?
F2 P1 F2 180.0 4_666 . ?
C1 Se1 Cu2 114.3(2) 3 . ?
C1 Se1 Cu1 101.7(2) 3 . ?
Cu2 Se1 Cu1 79.58(10) . . ?
C1 Se1 Cu3 104.9(2) 3 . ?
Cu2 Se1 Cu3 19.17(8) . . ?
Cu1 Se1 Cu3 64.04(9) . . ?
C1 Se1 Cu4 97.2(2) 3 . ?
Cu2 Se1 Cu4 64.25(11) . . ?
Cu1 Se1 Cu4 19.04(5) . . ?
Cu3 Se1 Cu4 46.85(10) . . ?
C1 Se2 Cu1 109.4(2) . . ?
C1 Se2 Cu1 102.5(2) . 9_556 ?
Cu1 Se2 Cu1 83.30(11) . 9_556 ?
C1 Se2 Cu4 102.3(2) . . ?
Cu1 Se2 Cu4 19.32(5) . . ?
Cu1 Se2 Cu4 66.75(10) 9_556 . ?
C1 Se2 Cu4 98.6(2) . 9_556 ?
Cu1 Se2 Cu4 66.71(10) . 9_556 ?
Cu1 Se2 Cu4 19.07(5) 9_556 9_556 ?
Cu4 Se2 Cu4 48.83(11) . 9_556 ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.129


# start Validation Reply Form
_vrf_PLAT601_2H                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 283 Ang3
RESPONSE: Attempt to model solvent molecules from residual electron 
densities was failed. It could be due to the solvent loss during data 
collection. Since the residual electron densities are very small, 
SQUEEZE was not applied.
;
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
####################################################################### 
# 
# 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_3H
_audit_block_doi                 10.5517/cc13tk7q
_database_code_depnum_ccdc_archive 'CCDC 1037453'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H73 Cu8 F6 N6 O2 P Se12'
_chemical_formula_weight         2222.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   23.6157(11)
_cell_length_b                   23.6157(11)
_cell_length_c                   12.1113(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6754.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9075
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.32

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    9.009
_shelx_estimated_absorpt_T_min   0.131
_shelx_estimated_absorpt_T_max   0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4142
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44703
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6935
_reflns_number_gt                5642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 

Eight Cu atoms are disordered at 16 positions on general and special 
positions in which each Cu is refined as 50% occupancy. PARTs cannot 
be used in this case to model appropriate pairs from symmetry equivalent 
Cu atoms. The geometry for Cu8 core in this case is tetracapped 
tetrahedron, which is described in paper.
;

_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_cell_refinement       'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_data_reduction        'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+11.4423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6935
_refine_ls_number_parameters     365
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_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_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
C1 C 0.65008(18) 0.58219(16) 0.0627(4) 0.0366(9) Uani 1 1 d . . . . .
C2 C 0.7135(2) 0.6166(3) 0.2078(5) 0.0676(16) Uani 1 1 d . . . . .
H2A H 0.6819 0.6395 0.2325 0.081 Uiso 1 1 calc R U . . .
H2B H 0.7467 0.6408 0.2039 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7240(4) 0.5699(3) 0.2897(6) 0.102(2) Uani 1 1 d . . . . .
H3A H 0.6923 0.5445 0.2900 0.154 Uiso 1 1 calc R U . . .
H3B H 0.7288 0.5858 0.3621 0.154 Uiso 1 1 calc R U . . .
H3C H 0.7576 0.5496 0.2694 0.154 Uiso 1 1 calc R U . . .
C4 C 0.7525(2) 0.5835(3) 0.0292(6) 0.0688(17) Uani 1 1 d . . . . .
H4A H 0.7833 0.5717 0.0770 0.083 Uiso 1 1 calc R U . . .
H4B H 0.7449 0.5528 -0.0220 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7699(3) 0.6336(3) -0.0328(7) 0.093(2) Uani 1 1 d . . . . .
H5A H 0.7409 0.6433 -0.0851 0.139 Uiso 1 1 calc R U . . .
H5B H 0.8045 0.6257 -0.0712 0.139 Uiso 1 1 calc R U . . .
H5C H 0.7755 0.6646 0.0172 0.139 Uiso 1 1 calc R U . . .
C6 C 0.43322(17) 0.57289(19) 0.2862(3) 0.0381(9) Uani 1 1 d . . . . .
C7 C 0.3881(2) 0.6545(2) 0.3759(5) 0.0676(16) Uani 1 1 d . . . . .
H7A H 0.3644 0.6576 0.4411 0.081 Uiso 1 1 calc R U . . .
H7B H 0.3637 0.6570 0.3116 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4293(3) 0.7025(3) 0.3743(7) 0.103(3) Uani 1 1 d . . . . .
H8A H 0.4536 0.7000 0.4376 0.154 Uiso 1 1 calc R U . . .
H8B H 0.4090 0.7378 0.3762 0.154 Uiso 1 1 calc R U . . .
H8C H 0.4516 0.7006 0.3082 0.154 Uiso 1 1 calc R U . . .
C9 C 0.4242(3) 0.5746(3) 0.4877(4) 0.0742(18) Uani 1 1 d . . . . .
H9A H 0.4293 0.6049 0.5407 0.089 Uiso 1 1 calc R U . . .
H9B H 0.4579 0.5511 0.4889 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3733(4) 0.5393(5) 0.5206(6) 0.127(4) Uani 1 1 d . . . . .
H10A H 0.3413 0.5636 0.5322 0.191 Uiso 1 1 calc R U . . .
H10B H 0.3815 0.5191 0.5875 0.191 Uiso 1 1 calc R U . . .
H10C H 0.3648 0.5127 0.4629 0.191 Uiso 1 1 calc R U . . .
C11 C 0.42399(19) 0.63403(19) -0.1605(3) 0.0415(10) Uani 1 1 d . . . . .
C12 C 0.4197(3) 0.7389(2) -0.1776(6) 0.0798(19) Uani 1 1 d . . . . .
H12A H 0.4497 0.7391 -0.1230 0.096 Uiso 1 1 calc R U . . .
H12B H 0.3904 0.7647 -0.1528 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4427(4) 0.7592(3) -0.2858(7) 0.112(3) Uani 1 1 d . . . . .
H13A H 0.4731 0.7349 -0.3087 0.168 Uiso 1 1 calc R U . . .
H13B H 0.4566 0.7972 -0.2776 0.168 Uiso 1 1 calc R U . . .
H13C H 0.4132 0.7586 -0.3403 0.168 Uiso 1 1 calc R U . . .
C14 C 0.3358(3) 0.6784(3) -0.2210(6) 0.084(2) Uani 1 1 d . . . . .
H14A H 0.3294 0.6437 -0.2622 0.101 Uiso 1 1 calc R U . . .
H14B H 0.3282 0.7100 -0.2700 0.101 Uiso 1 1 calc R U . . .
C15 C 0.2945(3) 0.6806(4) -0.1246(8) 0.120(3) Uani 1 1 d . . . . .
H15A H 0.2564 0.6790 -0.1521 0.180 Uiso 1 1 calc R U . . .
H15B H 0.3012 0.6489 -0.0766 0.180 Uiso 1 1 calc R U . . .
H15C H 0.2999 0.7152 -0.0843 0.180 Uiso 1 1 calc R U . . .
C16 C 0.5975(8) 0.6208(7) 0.4900(14) 0.321(15) Uani 1 1 d D . . . .
H16A H 0.6355 0.6078 0.5015 0.481 Uiso 1 1 calc R U . . .
H16B H 0.5716 0.5898 0.5001 0.481 Uiso 1 1 calc R U . . .
H16C H 0.5938 0.6354 0.4164 0.481 Uiso 1 1 calc R U . . .
C17 C 0.5844(5) 0.6655(6) 0.5696(10) 0.188(8) Uani 1 1 d D . . . .
C18 C 0.6236(7) 0.6868(10) 0.6525(11) 0.38(2) Uani 1 1 d D . . . .
H18A H 0.6589 0.6668 0.6468 0.571 Uiso 1 1 calc R U . . .
H18B H 0.6299 0.7265 0.6407 0.571 Uiso 1 1 calc R U . . .
H18C H 0.6078 0.6810 0.7247 0.571 Uiso 1 1 calc R U . . .
Cu1 Cu 0.44876(6) 0.44233(6) 0.15073(11) 0.0401(3) Uani 0.5 1 d . . P . .
Cu2 Cu 0.39663(6) 0.53775(5) 0.02557(10) 0.0407(3) Uani 0.5 1 d . . P . .
Cu3 Cu 0.50600(5) 0.60653(6) 0.05580(10) 0.0371(3) Uani 0.5 1 d . . P . .
Cu4 Cu 0.55103(5) 0.50770(5) 0.19248(11) 0.0374(3) Uani 0.5 1 d . . P . .
Cu5 Cu 0.46414(5) 0.45980(6) 0.10449(12) 0.0392(3) Uani 0.5 1 d . . P . .
Cu6 Cu 0.43021(6) 0.52643(5) 0.01630(9) 0.0392(3) Uani 0.5 1 d . . P . .
Cu7 Cu 0.50373(5) 0.57261(6) 0.03993(9) 0.0390(3) Uani 0.5 1 d . . P . .
Cu8 Cu 0.53572(5) 0.50617(5) 0.13085(12) 0.0393(3) Uani 0.5 1 d . . P . .
F1 F 0.6929(2) 0.7154(2) 0.4022(4) 0.1203(16) Uani 1 1 d . . . . .
F2 F 0.7500 0.7500 0.5345(7) 0.118(3) Uani 1 4 d S T P . .
F3 F 0.7500 0.7500 0.2743(6) 0.085(2) Uani 1 4 d S T P . .
F4 F 0.2500 0.7500 0.3733(6) 0.205(5) Uani 1 2 d S T P . .
F5 F 0.2630(2) 0.68505(18) 0.4990(5) 0.138(2) Uani 1 1 d . . . . .
N1 N 0.70114(15) 0.59379(16) 0.0972(4) 0.0483(10) Uani 1 1 d . . . . .
N2 N 0.41693(16) 0.59895(18) 0.3762(3) 0.0492(10) Uani 1 1 d . . . . .
N3 N 0.39571(19) 0.68053(17) -0.1861(4) 0.0579(11) Uani 1 1 d . . . . .
O1 O 0.5393(6) 0.6839(8) 0.5622(10) 0.312(9) Uani 1 1 d D . . . .
P1 P 0.7500 0.7500 0.4060(3) 0.0685(8) Uani 1 4 d S T P . .
P2 P 0.2500 0.7500 0.5000 0.0654(8) Uani 1 4 d S T P . .
Se1 Se 0.35921(2) 0.45126(2) 0.07832(4) 0.04701(13) Uani 1 1 d . . . . .
Se2 Se 0.58762(2) 0.59801(2) 0.15689(4) 0.04097(11) Uani 1 1 d . . . . .
Se3 Se 0.61370(2) 0.43598(2) 0.15998(4) 0.04612(12) Uani 1 1 d . . . . .
Se4 Se 0.50189(2) 0.64092(2) -0.12364(4) 0.04678(13) Uani 1 1 d . . . . .
Se5 Se 0.47038(2) 0.50164(2) 0.29757(4) 0.04640(12) Uani 1 1 d . . . . .
Se6 Se 0.41957(2) 0.60788(2) 0.14796(4) 0.04489(12) Uani 1 1 d . . . . .
H0 H 0.5000 0.5000 0.0000 0.047(18) Uiso 1 2 d S . P . .


_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
C1 N1 1.305(5) . ?
C1 Se1 1.894(4) 5_665 ?
C1 Se2 1.902(4) . ?
C2 N1 1.474(7) . ?
C2 C3 1.505(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.460(9) . ?
C4 N1 1.485(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.310(5) . ?
C6 Se6 1.894(4) . ?
C6 Se5 1.903(5) . ?
C7 N2 1.479(7) . ?
C7 C8 1.494(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.477(7) . ?
C9 C10 1.517(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N3 1.322(6) . ?
C11 Se3 1.878(5) 5_665 ?
C11 Se4 1.900(5) . ?
C12 N3 1.494(8) . ?
C12 C13 1.497(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N3 1.477(7) . ?
C14 C15 1.521(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.463(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O1 1.154(8) . ?
C17 C18 1.454(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cu1 Cu5 0.7845(13) . ?
Cu1 Se1 2.2992(13) . ?
Cu1 Se4 2.3088(13) 5_665 ?
Cu1 Se5 2.3207(13) . ?
Cu1 Cu8 2.5588(18) . ?
Cu1 Cu7 2.5913(18) 5_665 ?
Cu1 Cu6 2.6051(18) . ?
Cu1 Cu4 2.9105(18) . ?
Cu1 Cu3 2.9547(18) 5_665 ?
Cu1 Cu2 2.9819(18) . ?
Cu2 Cu6 0.8445(13) . ?
Cu2 Se6 2.2876(12) . ?
Cu2 Se1 2.3155(13) . ?
Cu2 Se3 2.3440(13) 5_665 ?
Cu2 Cu5 2.6162(18) . ?
Cu2 Cu7 2.6655(19) . ?
Cu2 Cu8 2.6864(18) 5_665 ?
Cu3 Cu7 0.8257(13) . ?
Cu3 Se2 2.2923(12) . ?
Cu3 Se4 2.3220(12) . ?
Cu3 Se6 2.3265(12) . ?
Cu3 Cu5 2.5923(18) 5_665 ?
Cu3 Cu8 2.6338(18) . ?
Cu3 Cu6 2.6478(18) . ?
Cu3 Cu1 2.9547(18) 5_665 ?
Cu3 Cu4 3.0527(17) . ?
Cu4 Cu8 0.8301(14) . ?
Cu4 Se3 2.2833(12) . ?
Cu4 Se5 2.2952(13) . ?
Cu4 Se2 2.3412(12) . ?
Cu4 Cu5 2.5741(18) . ?
Cu4 Cu7 2.6478(17) . ?
Cu4 Cu6 2.6906(18) 5_665 ?
Cu5 Cu8 2.0394(18) . ?
Cu5 Cu7 2.0545(18) 5_665 ?
Cu5 Cu6 2.0637(18) . ?
Cu5 Se1 2.5063(13) . ?
Cu5 Se4 2.5208(13) 5_665 ?
Cu5 Se5 2.5430(13) . ?
Cu5 Cu3 2.5924(18) 5_665 ?
Cu5 Cu6 2.911(2) 5_665 ?
Cu5 Cu7 2.930(2) . ?
Cu5 H0 1.7945(16) . ?
Cu6 Cu7 2.0701(18) . ?
Cu6 Cu8 2.1014(18) 5_665 ?
Cu6 Se6 2.5111(13) . ?
Cu6 Se3 2.5341(13) 5_665 ?
Cu6 Se1 2.5549(13) . ?
Cu6 Cu4 2.6905(18) 5_665 ?
Cu6 Cu8 2.892(2) . ?
Cu6 Cu7 2.893(2) 5_665 ?
Cu6 H0 1.7733(15) . ?
Cu7 Cu5 2.0545(18) 5_665 ?
Cu7 Cu8 2.0604(18) . ?
Cu7 Se2 2.5082(13) . ?
Cu7 Se6 2.5210(13) . ?
Cu7 Se4 2.5551(13) . ?
Cu7 Cu1 2.5914(18) 5_665 ?
Cu7 Cu6 2.893(2) 5_665 ?
Cu7 H0 1.7837(16) . ?
Cu8 Cu6 2.1014(18) 5_665 ?
Cu8 Se3 2.5026(13) . ?
Cu8 Se2 2.5111(13) . ?
Cu8 Se5 2.5436(13) . ?
Cu8 Cu2 2.6864(18) 5_665 ?
Cu8 Cu7 2.934(2) 5_665 ?
Cu8 H0 1.8012(16) . ?
F1 P1 1.576(4) . ?
F2 P1 1.556(9) . ?
F3 P1 1.595(8) . ?
F4 P2 1.535(7) . ?
F5 P2 1.564(4) . ?
P1 F1 1.577(4) 2_665 ?
P1 F1 1.577(4) 4_565 ?
P1 F1 1.577(4) 3_655 ?
P2 F4 1.535(7) 7_566 ?
P2 F5 1.564(4) 8_666 ?
P2 F5 1.564(4) 7_566 ?
P2 F5 1.564(4) 2_565 ?
Se1 C1 1.894(4) 5_665 ?
Se3 C11 1.878(5) 5_665 ?
Se3 Cu2 2.3440(13) 5_665 ?
Se3 Cu6 2.5341(13) 5_665 ?
Se4 Cu1 2.3090(13) 5_665 ?
Se4 Cu5 2.5208(13) 5_665 ?

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
N1 C1 Se1 118.9(3) . 5_665 ?
N1 C1 Se2 118.9(3) . . ?
Se1 C1 Se2 122.2(2) 5_665 . ?
N1 C2 C3 111.3(5) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 112.4(5) . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 Se6 118.7(3) . . ?
N2 C6 Se5 119.4(3) . . ?
Se6 C6 Se5 121.9(2) . . ?
N2 C7 C8 111.9(5) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.2(5) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 Se3 119.5(4) . 5_665 ?
N3 C11 Se4 118.2(4) . . ?
Se3 C11 Se4 122.2(2) 5_665 . ?
N3 C12 C13 111.9(6) . . ?
N3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 113.2(6) . . ?
N3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 120.7(15) . . ?
O1 C17 C16 114.5(15) . . ?
C18 C17 C16 124.7(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cu5 Cu1 Se1 96.04(15) . . ?
Cu5 Cu1 Se4 96.47(15) . 5_665 ?
Se1 Cu1 Se4 119.22(6) . 5_665 ?
Cu5 Cu1 Se5 97.35(15) . . ?
Se1 Cu1 Se5 116.06(6) . . ?
Se4 Cu1 Se5 120.78(6) 5_665 . ?
Cu5 Cu1 Cu8 41.56(13) . . ?
Se1 Cu1 Cu8 130.41(7) . . ?
Se4 Cu1 Cu8 94.77(5) 5_665 . ?
Se5 Cu1 Cu8 62.61(5) . . ?
Cu5 Cu1 Cu7 40.11(13) . 5_665 ?
Se1 Cu1 Cu7 94.06(5) . 5_665 ?
Se4 Cu1 Cu7 62.54(5) 5_665 5_665 ?
Se5 Cu1 Cu7 132.05(7) . 5_665 ?
Cu8 Cu1 Cu7 69.45(6) . 5_665 ?
Cu5 Cu1 Cu6 39.73(13) . . ?
Se1 Cu1 Cu6 62.42(4) . . ?
Se4 Cu1 Cu6 130.18(7) 5_665 . ?
Se5 Cu1 Cu6 93.20(5) . . ?
Cu8 Cu1 Cu6 68.10(6) . . ?
Cu7 Cu1 Cu6 67.65(6) 5_665 . ?
Cu5 Cu1 Cu4 57.40(14) . . ?
Se1 Cu1 Cu4 141.34(6) . . ?
Se4 Cu1 Cu4 93.29(5) 5_665 . ?
Se5 Cu1 Cu4 50.52(4) . . ?
Cu8 Cu1 Cu4 15.84(3) . . ?
Cu7 Cu1 Cu4 82.40(6) 5_665 . ?
Cu6 Cu1 Cu4 81.01(5) . . ?
Cu5 Cu1 Cu3 55.51(14) . 5_665 ?
Se1 Cu1 Cu3 92.61(5) . 5_665 ?
Se4 Cu1 Cu3 50.55(4) 5_665 5_665 ?
Se5 Cu1 Cu3 143.61(6) . 5_665 ?
Cu8 Cu1 Cu3 81.97(5) . 5_665 ?
Cu7 Cu1 Cu3 15.40(3) 5_665 5_665 ?
Cu6 Cu1 Cu3 80.18(5) . 5_665 ?
Cu4 Cu1 Cu3 93.11(5) . 5_665 ?
Cu5 Cu1 Cu2 55.31(14) . . ?
Se1 Cu1 Cu2 49.99(4) . . ?
Se4 Cu1 Cu2 141.23(6) 5_665 . ?
Se5 Cu1 Cu2 91.39(5) . . ?
Cu8 Cu1 Cu2 80.69(5) . . ?
Cu7 Cu1 Cu2 80.13(5) 5_665 . ?
Cu6 Cu1 Cu2 15.58(3) . . ?
Cu4 Cu1 Cu2 91.73(5) . . ?
Cu3 Cu1 Cu2 90.81(5) 5_665 . ?
Cu6 Cu2 Se6 95.34(13) . . ?
Cu6 Cu2 Se1 96.64(12) . . ?
Se6 Cu2 Se1 123.38(6) . . ?
Cu6 Cu2 Se3 93.10(13) . 5_665 ?
Se6 Cu2 Se3 117.02(5) . 5_665 ?
Se1 Cu2 Se3 117.27(5) . 5_665 ?
Cu6 Cu2 Cu5 41.70(11) . . ?
Se6 Cu2 Cu5 97.37(5) . . ?
Se1 Cu2 Cu5 60.72(4) . . ?
Se3 Cu2 Cu5 126.86(7) 5_665 . ?
Cu6 Cu2 Cu7 38.31(11) . . ?
Se6 Cu2 Cu7 60.62(4) . . ?
Se1 Cu2 Cu7 128.06(6) . . ?
Se3 Cu2 Cu7 94.57(5) 5_665 . ?
Cu5 Cu2 Cu7 67.37(6) . . ?
Cu6 Cu2 Cu8 39.24(11) . 5_665 ?
Se6 Cu2 Cu8 126.55(7) . 5_665 ?
Se1 Cu2 Cu8 94.64(5) . 5_665 ?
Se3 Cu2 Cu8 59.20(4) 5_665 5_665 ?
Cu5 Cu2 Cu8 67.89(6) . 5_665 ?
Cu7 Cu2 Cu8 66.48(5) . 5_665 ?
Cu6 Cu2 Cu1 55.98(11) . . ?
Se6 Cu2 Cu1 96.88(5) . . ?
Se1 Cu2 Cu1 49.51(4) . . ?
Se3 Cu2 Cu1 136.91(6) 5_665 . ?
Cu5 Cu2 Cu1 14.28(3) . . ?
Cu7 Cu2 Cu1 78.95(5) . . ?
Cu8 Cu2 Cu1 79.70(5) 5_665 . ?
Cu7 Cu3 Se2 95.38(13) . . ?
Cu7 Cu3 Se4 96.82(13) . . ?
Se2 Cu3 Se4 124.45(5) . . ?
Cu7 Cu3 Se6 93.90(13) . . ?
Se2 Cu3 Se6 118.86(5) . . ?
Se4 Cu3 Se6 114.05(5) . . ?
Cu7 Cu3 Cu5 42.01(12) . 5_665 ?
Se2 Cu3 Cu5 96.78(5) . 5_665 ?
Se4 Cu3 Cu5 61.43(4) . 5_665 ?
Se6 Cu3 Cu5 127.32(6) . 5_665 ?
Cu7 Cu3 Cu8 39.14(11) . . ?
Se2 Cu3 Cu8 60.83(4) . . ?
Se4 Cu3 Cu8 130.45(7) . . ?
Se6 Cu3 Cu8 94.62(5) . . ?
Cu5 Cu3 Cu8 69.03(6) 5_665 . ?
Cu7 Cu3 Cu6 38.81(11) . . ?
Se2 Cu3 Cu6 127.02(6) . . ?
Se4 Cu3 Cu6 93.01(5) . . ?
Se6 Cu3 Cu6 60.23(4) . . ?
Cu5 Cu3 Cu6 67.47(5) 5_665 . ?
Cu8 Cu3 Cu6 66.39(5) . . ?
Cu7 Cu3 Cu1 56.45(12) . 5_665 ?
Se2 Cu3 Cu1 96.53(5) . 5_665 ?
Se4 Cu3 Cu1 50.16(4) . 5_665 ?
Se6 Cu3 Cu1 136.78(6) . 5_665 ?
Cu5 Cu3 Cu1 14.44(3) 5_665 5_665 ?
Cu8 Cu3 Cu1 81.04(5) . 5_665 ?
Cu6 Cu3 Cu1 79.18(5) . 5_665 ?
Cu7 Cu3 Cu4 53.62(12) . . ?
Se2 Cu3 Cu4 49.48(3) . . ?
Se4 Cu3 Cu4 142.13(6) . . ?
Se6 Cu3 Cu4 93.20(5) . . ?
Cu5 Cu3 Cu4 81.33(5) 5_665 . ?
Cu8 Cu3 Cu4 14.52(3) . . ?
Cu6 Cu3 Cu4 77.71(5) . . ?
Cu1 Cu3 Cu4 91.97(5) 5_665 . ?
Cu8 Cu4 Se3 95.45(13) . . ?
Cu8 Cu4 Se5 97.73(13) . . ?
Se3 Cu4 Se5 125.96(5) . . ?
Cu8 Cu4 Se2 91.99(13) . . ?
Se3 Cu4 Se2 113.87(5) . . ?
Se5 Cu4 Se2 117.72(5) . . ?
Cu8 Cu4 Cu5 42.40(12) . . ?
Se3 Cu4 Cu5 96.86(5) . . ?
Se5 Cu4 Cu5 62.66(5) . . ?
Se2 Cu4 Cu5 128.19(7) . . ?
Cu8 Cu4 Cu7 38.19(11) . . ?
Se3 Cu4 Cu7 125.63(6) . . ?
Se5 Cu4 Cu7 94.18(5) . . ?
Se2 Cu4 Cu7 59.99(4) . . ?
Cu5 Cu4 Cu7 68.24(6) . . ?
Cu8 Cu4 Cu6 38.16(11) . 5_665 ?
Se3 Cu4 Cu6 60.60(4) . 5_665 ?
Se5 Cu4 Cu6 129.73(6) . 5_665 ?
Se2 Cu4 Cu6 92.24(5) . 5_665 ?
Cu5 Cu4 Cu6 67.08(5) . 5_665 ?
Cu7 Cu4 Cu6 65.61(5) . 5_665 ?
Cu8 Cu4 Cu1 57.27(12) . . ?
Se3 Cu4 Cu1 96.58(5) . . ?
Se5 Cu4 Cu1 51.30(4) . . ?
Se2 Cu4 Cu1 139.24(6) . . ?
Cu5 Cu4 Cu1 14.88(3) . . ?
Cu7 Cu4 Cu1 80.55(5) . . ?
Cu6 Cu4 Cu1 79.31(5) 5_665 . ?
Cu8 Cu4 Cu3 52.70(12) . . ?
Se3 Cu4 Cu3 134.38(6) . . ?
Se5 Cu4 Cu3 93.40(4) . . ?
Se2 Cu4 Cu3 48.10(3) . . ?
Cu5 Cu4 Cu3 80.43(5) . . ?
Cu7 Cu4 Cu3 14.54(3) . . ?
Cu6 Cu4 Cu3 77.10(5) 5_665 . ?
Cu1 Cu4 Cu3 91.28(5) . . ?
Cu1 Cu5 Cu8 123.65(16) . . ?
Cu1 Cu5 Cu7 125.65(17) . 5_665 ?
Cu8 Cu5 Cu7 91.55(8) . 5_665 ?
Cu1 Cu5 Cu6 126.20(17) . . ?
Cu8 Cu5 Cu6 89.62(8) . . ?
Cu7 Cu5 Cu6 89.24(8) 5_665 . ?
Cu1 Cu5 Se1 65.82(14) . . ?
Cu8 Cu5 Se1 151.96(7) . . ?
Cu7 Cu5 Se1 103.15(6) 5_665 . ?
Cu6 Cu5 Se1 67.17(5) . . ?
Cu1 Cu5 Se4 65.52(14) . 5_665 ?
Cu8 Cu5 Se4 103.20(6) . 5_665 ?
Cu7 Cu5 Se4 67.00(5) 5_665 5_665 ?
Cu6 Cu5 Se4 152.95(7) . 5_665 ?
Se1 Cu5 Se4 104.50(5) . 5_665 ?
Cu1 Cu5 Se5 64.83(14) . . ?
Cu8 Cu5 Se5 66.38(5) . . ?
Cu7 Cu5 Se5 154.99(7) 5_665 . ?
Cu6 Cu5 Se5 101.66(6) . . ?
Se1 Cu5 Se5 101.83(5) . . ?
Se4 Cu5 Se5 105.28(5) 5_665 . ?
Cu1 Cu5 Cu4 107.72(15) . . ?
Cu8 Cu5 Cu4 15.93(4) . . ?
Cu7 Cu5 Cu4 102.81(7) 5_665 . ?
Cu6 Cu5 Cu4 100.88(7) . . ?
Se1 Cu5 Cu4 151.15(6) . . ?
Se4 Cu5 Cu4 97.05(5) 5_665 . ?
Se5 Cu5 Cu4 53.29(4) . . ?
Cu1 Cu5 Cu3 110.05(16) . 5_665 ?
Cu8 Cu5 Cu3 102.48(7) . 5_665 ?
Cu7 Cu5 Cu3 15.60(4) 5_665 5_665 ?
Cu6 Cu5 Cu3 100.30(7) . 5_665 ?
Se1 Cu5 Cu3 97.22(5) . 5_665 ?
Se4 Cu5 Cu3 54.00(4) 5_665 5_665 ?
Se5 Cu5 Cu3 155.19(6) . 5_665 ?
Cu4 Cu5 Cu3 111.02(6) . 5_665 ?
Cu1 Cu5 Cu2 110.41(16) . . ?
Cu8 Cu5 Cu2 100.63(7) . . ?
Cu7 Cu5 Cu2 100.14(7) 5_665 . ?
Cu6 Cu5 Cu2 15.80(4) . . ?
Se1 Cu5 Cu2 53.70(4) . . ?
Se4 Cu5 Cu2 153.06(6) 5_665 . ?
Se5 Cu5 Cu2 95.62(5) . . ?
Cu4 Cu5 Cu2 109.13(6) . . ?
Cu3 Cu5 Cu2 108.51(6) 5_665 . ?
Cu1 Cu5 Cu6 144.51(16) . 5_665 ?
Cu8 Cu5 Cu6 46.21(5) . 5_665 ?
Cu7 Cu5 Cu6 45.34(5) 5_665 5_665 ?
Cu6 Cu5 Cu6 89.28(8) . 5_665 ?
Se1 Cu5 Cu6 142.46(6) . 5_665 ?
Se4 Cu5 Cu6 83.04(4) 5_665 5_665 ?
Se5 Cu5 Cu6 111.66(5) . 5_665 ?
Cu4 Cu5 Cu6 58.37(5) . 5_665 ?
Cu3 Cu5 Cu6 57.17(4) 5_665 5_665 ?
Cu2 Cu5 Cu6 105.07(7) . 5_665 ?
Cu1 Cu5 Cu7 144.71(16) . . ?
Cu8 Cu5 Cu7 44.68(5) . . ?
Cu7 Cu5 Cu7 89.63(8) 5_665 . ?
Cu6 Cu5 Cu7 44.96(5) . . ?
Se1 Cu5 Cu7 110.79(5) . . ?
Se4 Cu5 Cu7 141.35(6) 5_665 . ?
Se5 Cu5 Cu7 82.74(4) . . ?
Cu4 Cu5 Cu7 57.07(4) . . ?
Cu3 Cu5 Cu7 105.23(7) 5_665 . ?
Cu2 Cu5 Cu7 57.12(5) . . ?
Cu6 Cu5 Cu7 59.38(5) 5_665 . ?
Cu1 Cu5 H0 179.25(19) . . ?
Cu8 Cu5 H0 55.60(6) . . ?
Cu7 Cu5 H0 54.71(6) 5_665 . ?
Cu6 Cu5 H0 54.18(6) . . ?
Se1 Cu5 H0 114.84(6) . . ?
Se4 Cu5 H0 114.45(6) 5_665 . ?
Se5 Cu5 H0 114.55(6) . . ?
Cu4 Cu5 H0 71.53(5) . . ?
Cu3 Cu5 H0 70.32(5) 5_665 . ?
Cu2 Cu5 H0 69.98(5) . . ?
Cu6 Cu5 H0 35.10(4) 5_665 . ?
Cu7 Cu5 H0 34.92(4) . . ?
Cu2 Cu6 Cu5 122.50(14) . . ?
Cu2 Cu6 Cu7 127.04(14) . . ?
Cu5 Cu6 Cu7 90.26(7) . . ?
Cu2 Cu6 Cu8 126.04(14) . 5_665 ?
Cu5 Cu6 Cu8 90.63(7) . 5_665 ?
Cu7 Cu6 Cu8 89.38(7) . 5_665 ?
Cu2 Cu6 Se6 65.10(11) . . ?
Cu5 Cu6 Se6 107.11(6) . . ?
Cu7 Cu6 Se6 65.96(5) . . ?
Cu8 Cu6 Se6 149.03(6) 5_665 . ?
Cu2 Cu6 Se3 67.46(12) . 5_665 ?
Cu5 Cu6 Se3 149.55(7) . 5_665 ?
Cu7 Cu6 Se3 105.97(6) . 5_665 ?
Cu8 Cu6 Se3 64.56(5) 5_665 5_665 ?
Se6 Cu6 Se3 103.05(5) . 5_665 ?
Cu2 Cu6 Se1 64.19(11) . . ?
Cu5 Cu6 Se1 64.71(5) . . ?
Cu7 Cu6 Se1 151.14(7) . . ?
Cu8 Cu6 Se1 104.25(5) 5_665 . ?
Se6 Cu6 Se1 106.25(5) . . ?
Se3 Cu6 Se1 102.86(5) 5_665 . ?
Cu2 Cu6 Cu1 108.44(13) . . ?
Cu5 Cu6 Cu1 14.06(4) . . ?
Cu7 Cu6 Cu1 100.03(7) . . ?
Cu8 Cu6 Cu1 100.75(7) 5_665 . ?
Se6 Cu6 Cu1 101.76(5) . . ?
Se3 Cu6 Cu1 149.59(6) 5_665 . ?
Se1 Cu6 Cu1 52.91(4) . . ?
Cu2 Cu6 Cu3 112.61(13) . . ?
Cu5 Cu6 Cu3 100.89(7) . . ?
Cu7 Cu6 Cu3 14.48(4) . . ?
Cu8 Cu6 Cu3 98.98(7) 5_665 . ?
Se6 Cu6 Cu3 53.53(4) . . ?
Se3 Cu6 Cu3 100.29(5) 5_665 . ?
Se1 Cu6 Cu3 152.49(5) . . ?
Cu1 Cu6 Cu3 108.54(6) . . ?
Cu2 Cu6 Cu4 111.99(13) . 5_665 ?
Cu5 Cu6 Cu4 101.19(7) . 5_665 ?
Cu7 Cu6 Cu4 98.60(6) . 5_665 ?
Cu8 Cu6 Cu4 14.12(4) 5_665 5_665 ?
Se6 Cu6 Cu4 147.43(5) . 5_665 ?
Se3 Cu6 Cu4 51.73(4) 5_665 5_665 ?
Se1 Cu6 Cu4 100.15(5) . 5_665 ?
Cu1 Cu6 Cu4 109.35(6) . 5_665 ?
Cu3 Cu6 Cu4 105.81(6) . 5_665 ?
Cu2 Cu6 Cu8 142.92(14) . . ?
Cu5 Cu6 Cu8 44.85(5) . . ?
Cu7 Cu6 Cu8 45.43(5) . . ?
Cu8 Cu6 Cu8 90.94(7) 5_665 . ?
Se6 Cu6 Cu8 84.74(4) . . ?
Se3 Cu6 Cu8 144.57(6) 5_665 . ?
Se1 Cu6 Cu8 108.03(5) . . ?
Cu1 Cu6 Cu8 55.19(4) . . ?
Cu3 Cu6 Cu8 56.57(4) . . ?
Cu4 Cu6 Cu8 105.04(6) 5_665 . ?
Cu2 Cu6 Cu7 142.55(13) . 5_665 ?
Cu5 Cu6 Cu7 45.25(5) . 5_665 ?
Cu7 Cu6 Cu7 90.36(7) . 5_665 ?
Cu8 Cu6 Cu7 45.39(5) 5_665 5_665 ?
Se6 Cu6 Cu7 145.36(6) . 5_665 ?
Se3 Cu6 Cu7 107.80(5) 5_665 5_665 ?
Se1 Cu6 Cu7 82.03(4) . 5_665 ?
Cu1 Cu6 Cu7 55.95(4) . 5_665 ?
Cu3 Cu6 Cu7 104.81(7) . 5_665 ?
Cu4 Cu6 Cu7 56.48(4) 5_665 5_665 ?
Cu8 Cu6 Cu7 60.95(4) . 5_665 ?
Cu2 Cu6 H0 177.57(15) . . ?
Cu5 Cu6 H0 55.14(6) . . ?
Cu7 Cu6 H0 54.64(5) . . ?
Cu8 Cu6 H0 54.61(5) 5_665 . ?
Se6 Cu6 H0 115.67(6) . . ?
Se3 Cu6 H0 114.20(6) 5_665 . ?
Se1 Cu6 H0 113.46(6) . . ?
Cu1 Cu6 H0 69.21(5) . . ?
Cu3 Cu6 H0 69.11(5) . . ?
Cu4 Cu6 H0 68.71(5) 5_665 . ?
Cu8 Cu6 H0 36.33(4) . . ?
Cu7 Cu6 H0 35.71(4) 5_665 . ?
Cu3 Cu7 Cu5 122.39(15) . 5_665 ?
Cu3 Cu7 Cu8 126.21(15) . . ?
Cu5 Cu7 Cu8 92.06(8) 5_665 . ?
Cu3 Cu7 Cu6 126.71(14) . . ?
Cu5 Cu7 Cu6 89.77(7) 5_665 . ?
Cu8 Cu7 Cu6 88.87(7) . . ?
Cu3 Cu7 Se2 65.49(12) . . ?
Cu5 Cu7 Se2 106.15(6) 5_665 . ?
Cu8 Cu7 Se2 65.84(5) . . ?
Cu6 Cu7 Se2 150.05(7) . . ?
Cu3 Cu7 Se6 67.03(12) . . ?
Cu5 Cu7 Se6 148.88(7) 5_665 . ?
Cu8 Cu7 Se6 105.26(6) . . ?
Cu6 Cu7 Se6 65.46(5) . . ?
Se2 Cu7 Se6 104.51(5) . . ?
Cu3 Cu7 Se4 64.47(12) . . ?
Cu5 Cu7 Se4 65.25(5) 5_665 . ?
Cu8 Cu7 Se4 154.34(7) . . ?
Cu6 Cu7 Se4 102.19(5) . . ?
Se2 Cu7 Se4 107.47(5) . . ?
Se6 Cu7 Se4 100.39(5) . . ?
Cu3 Cu7 Cu1 108.15(14) . 5_665 ?
Cu5 Cu7 Cu1 14.24(4) 5_665 5_665 ?
Cu8 Cu7 Cu1 102.34(7) . 5_665 ?
Cu6 Cu7 Cu1 99.68(7) . 5_665 ?
Se2 Cu7 Cu1 101.18(5) . 5_665 ?
Se6 Cu7 Cu1 148.08(6) . 5_665 ?
Se4 Cu7 Cu1 53.31(4) . 5_665 ?
Cu3 Cu7 Cu4 111.83(13) . . ?
Cu5 Cu7 Cu4 102.86(7) 5_665 . ?
Cu8 Cu7 Cu4 14.43(4) . . ?
Cu6 Cu7 Cu4 98.35(7) . . ?
Se2 Cu7 Cu4 53.93(4) . . ?
Se6 Cu7 Cu4 99.30(5) . . ?
Se4 Cu7 Cu4 156.02(6) . . ?
Cu1 Cu7 Cu4 111.12(6) 5_665 . ?
Cu3 Cu7 Cu2 112.11(13) . . ?
Cu5 Cu7 Cu2 100.37(7) 5_665 . ?
Cu8 Cu7 Cu2 98.49(7) . . ?
Cu6 Cu7 Cu2 14.65(4) . . ?
Se2 Cu7 Cu2 149.34(6) . . ?
Se6 Cu7 Cu2 52.25(4) . . ?
Se4 Cu7 Cu2 97.37(5) . . ?
Cu1 Cu7 Cu2 108.10(6) 5_665 . ?
Cu4 Cu7 Cu2 105.49(6) . . ?
Cu3 Cu7 Cu6 143.55(14) . 5_665 ?
Cu5 Cu7 Cu6 45.51(5) 5_665 5_665 ?
Cu8 Cu7 Cu6 46.56(5) . 5_665 ?
Cu6 Cu7 Cu6 89.64(7) . 5_665 ?
Se2 Cu7 Cu6 84.28(4) . 5_665 ?
Se6 Cu7 Cu6 144.53(6) . 5_665 ?
Se4 Cu7 Cu6 109.70(5) . 5_665 ?
Cu1 Cu7 Cu6 56.40(5) 5_665 5_665 ?
Cu4 Cu7 Cu6 57.90(4) . 5_665 ?
Cu2 Cu7 Cu6 104.28(7) . 5_665 ?
Cu3 Cu7 Cu5 147.24(14) . . ?
Cu5 Cu7 Cu5 90.37(8) 5_665 . ?
Cu8 Cu7 Cu5 44.10(5) . . ?
Cu6 Cu7 Cu5 44.78(5) . . ?
Se2 Cu7 Cu5 108.59(5) . . ?
Se6 Cu7 Cu5 84.85(4) . . ?
Se4 Cu7 Cu5 140.86(6) . . ?
Cu1 Cu7 Cu5 104.61(7) 5_665 . ?
Cu4 Cu7 Cu5 54.69(4) . . ?
Cu2 Cu7 Cu5 55.51(4) . . ?
Cu6 Cu7 Cu5 59.98(5) 5_665 . ?
Cu3 Cu7 H0 177.58(16) . . ?
Cu5 Cu7 H0 55.21(6) 5_665 . ?
Cu8 Cu7 H0 55.32(6) . . ?
Cu6 Cu7 H0 54.18(5) . . ?
Se2 Cu7 H0 114.96(6) . . ?
Se6 Cu7 H0 114.80(6) . . ?
Se4 Cu7 H0 113.32(6) . . ?
Cu1 Cu7 H0 69.44(5) 5_665 . ?
Cu4 Cu7 H0 69.73(5) . . ?
Cu2 Cu7 H0 68.82(5) . . ?
Cu6 Cu7 H0 35.47(4) 5_665 . ?
Cu5 Cu7 H0 35.16(4) . . ?
Cu4 Cu8 Cu5 121.67(15) . . ?
Cu4 Cu8 Cu7 127.38(14) . . ?
Cu5 Cu8 Cu7 91.22(8) . . ?
Cu4 Cu8 Cu6 127.72(14) . 5_665 ?
Cu5 Cu8 Cu6 89.31(7) . 5_665 ?
Cu7 Cu8 Cu6 88.06(7) . 5_665 ?
Cu4 Cu8 Se3 65.27(12) . . ?
Cu5 Cu8 Se3 106.05(6) . . ?
Cu7 Cu8 Se3 148.16(7) . . ?
Cu6 Cu8 Se3 66.12(5) 5_665 . ?
Cu4 Cu8 Se2 68.71(12) . . ?
Cu5 Cu8 Se2 152.63(7) . . ?
Cu7 Cu8 Se2 65.69(5) . . ?
Cu6 Cu8 Se2 103.65(6) 5_665 . ?
Se3 Cu8 Se2 101.26(5) . . ?
Cu4 Cu8 Se5 63.40(12) . . ?
Cu5 Cu8 Se5 66.35(5) . . ?
Cu7 Cu8 Se5 103.52(6) . . ?
Cu6 Cu8 Se5 152.89(7) 5_665 . ?
Se3 Cu8 Se5 107.86(5) . . ?
Se2 Cu8 Se5 103.45(5) . . ?
Cu4 Cu8 Cu1 106.89(14) . . ?
Cu5 Cu8 Cu1 14.79(4) . . ?
Cu7 Cu8 Cu1 101.81(7) . . ?
Cu6 Cu8 Cu1 99.86(7) 5_665 . ?
Se3 Cu8 Cu1 100.78(5) . . ?
Se2 Cu8 Cu1 152.71(6) . . ?
Se5 Cu8 Cu1 54.11(4) . . ?
Cu4 Cu8 Cu3 112.78(13) . . ?
Cu5 Cu8 Cu3 102.02(7) . . ?
Cu7 Cu8 Cu3 14.65(4) . . ?
Cu6 Cu8 Cu3 97.99(7) 5_665 . ?
Se3 Cu8 Cu3 147.22(6) . . ?
Se2 Cu8 Cu3 52.85(4) . . ?
Se5 Cu8 Cu3 98.63(5) . . ?
Cu1 Cu8 Cu3 110.41(6) . . ?
Cu4 Cu8 Cu2 113.07(13) . 5_665 ?
Cu5 Cu8 Cu2 100.10(7) . 5_665 ?
Cu7 Cu8 Cu2 97.77(7) . 5_665 ?
Cu6 Cu8 Cu2 14.73(4) 5_665 5_665 ?
Se3 Cu8 Cu2 53.57(4) . 5_665 ?
Se2 Cu8 Cu2 97.57(5) . 5_665 ?
Se5 Cu8 Cu2 154.74(5) . 5_665 ?
Cu1 Cu8 Cu2 108.43(6) . 5_665 ?
Cu3 Cu8 Cu2 105.22(6) . 5_665 ?
Cu4 Cu8 Cu6 143.08(14) . . ?
Cu5 Cu8 Cu6 45.53(5) . . ?
Cu7 Cu8 Cu6 45.70(5) . . ?
Cu6 Cu8 Cu6 89.06(7) 5_665 . ?
Se3 Cu8 Cu6 144.22(6) . . ?
Se2 Cu8 Cu6 109.75(5) . . ?
Se5 Cu8 Cu6 82.25(4) . . ?
Cu1 Cu8 Cu6 56.71(5) . . ?
Cu3 Cu8 Cu6 57.04(4) . . ?
Cu2 Cu8 Cu6 103.77(7) 5_665 . ?
Cu4 Cu8 Cu7 143.11(14) . 5_665 ?
Cu5 Cu8 Cu7 44.43(5) . 5_665 ?
Cu7 Cu8 Cu7 89.41(8) . 5_665 ?
Cu6 Cu8 Cu7 44.88(5) 5_665 5_665 ?
Se3 Cu8 Cu7 85.01(4) . 5_665 ?
Se2 Cu8 Cu7 142.30(6) . 5_665 ?
Se5 Cu8 Cu7 109.90(5) . 5_665 ?
Cu1 Cu8 Cu7 55.80(5) . 5_665 ?
Cu3 Cu8 Cu7 104.05(7) . 5_665 ?
Cu2 Cu8 Cu7 56.42(4) 5_665 5_665 ?
Cu6 Cu8 Cu7 59.54(4) . 5_665 ?
Cu4 Cu8 H0 176.94(16) . . ?
Cu5 Cu8 H0 55.29(6) . . ?
Cu7 Cu8 H0 54.52(6) . . ?
Cu6 Cu8 H0 53.38(5) 5_665 . ?
Se3 Cu8 H0 114.53(6) . . ?
Se2 Cu8 H0 114.14(6) . . ?
Se5 Cu8 H0 114.27(6) . . ?
Cu1 Cu8 H0 70.08(5) . . ?
Cu3 Cu8 H0 69.17(5) . . ?
Cu2 Cu8 H0 68.09(5) 5_665 . ?
Cu6 Cu8 H0 35.68(4) . . ?
Cu7 Cu8 H0 34.88(3) 5_665 . ?
C1 N1 C2 123.5(4) . . ?
C1 N1 C4 122.8(4) . . ?
C2 N1 C4 113.7(4) . . ?
C6 N2 C9 122.9(4) . . ?
C6 N2 C7 123.4(4) . . ?
C9 N2 C7 113.7(4) . . ?
C11 N3 C14 121.5(5) . . ?
C11 N3 C12 124.0(5) . . ?
C14 N3 C12 114.5(4) . . ?
F2 P1 F1 91.7(2) . . ?
F2 P1 F1 91.7(2) . 2_665 ?
F1 P1 F1 176.6(4) . 2_665 ?
F2 P1 F1 91.7(2) . 4_565 ?
F1 P1 F1 89.950(15) . 4_565 ?
F1 P1 F1 89.950(14) 2_665 4_565 ?
F2 P1 F1 91.7(2) . 3_655 ?
F1 P1 F1 89.950(14) . 3_655 ?
F1 P1 F1 89.950(15) 2_665 3_655 ?
F1 P1 F1 176.6(4) 4_565 3_655 ?
F2 P1 F3 180.0 . . ?
F1 P1 F3 88.3(2) . . ?
F1 P1 F3 88.3(2) 2_665 . ?
F1 P1 F3 88.3(2) 4_565 . ?
F1 P1 F3 88.3(2) 3_655 . ?
F4 P2 F4 180.0 7_566 . ?
F4 P2 F5 89.6(2) 7_566 8_666 ?
F4 P2 F5 90.4(2) . 8_666 ?
F4 P2 F5 89.6(2) 7_566 7_566 ?
F4 P2 F5 90.4(2) . 7_566 ?
F5 P2 F5 179.2(5) 8_666 7_566 ?
F4 P2 F5 90.4(2) 7_566 2_565 ?
F4 P2 F5 89.6(2) . 2_565 ?
F5 P2 F5 90.003(5) 8_666 2_565 ?
F5 P2 F5 90.003(6) 7_566 2_565 ?
F4 P2 F5 90.4(2) 7_566 . ?
F4 P2 F5 89.6(2) . . ?
F5 P2 F5 90.007(5) 8_666 . ?
F5 P2 F5 90.000(6) 7_566 . ?
F5 P2 F5 179.2(5) 2_565 . ?
C1 Se1 Cu1 114.34(13) 5_665 . ?
C1 Se1 Cu2 99.40(13) 5_665 . ?
Cu1 Se1 Cu2 80.50(5) . . ?
C1 Se1 Cu5 105.19(13) 5_665 . ?
Cu1 Se1 Cu5 18.14(3) . . ?
Cu2 Se1 Cu5 65.58(5) . . ?
C1 Se1 Cu6 95.78(13) 5_665 . ?
Cu1 Se1 Cu6 64.67(5) . . ?
Cu2 Se1 Cu6 19.17(3) . . ?
Cu5 Se1 Cu6 48.12(5) . . ?
C1 Se2 Cu3 110.42(13) . . ?
C1 Se2 Cu4 102.57(12) . . ?
Cu3 Se2 Cu4 82.41(5) . . ?
C1 Se2 Cu7 103.11(13) . . ?
Cu3 Se2 Cu7 19.13(3) . . ?
Cu4 Se2 Cu7 66.08(5) . . ?
C1 Se2 Cu8 97.67(12) . . ?
Cu3 Se2 Cu8 66.32(5) . . ?
Cu4 Se2 Cu8 19.29(3) . . ?
Cu7 Se2 Cu8 48.47(5) . . ?
C11 Se3 Cu4 110.20(14) 5_665 . ?
C11 Se3 Cu2 100.78(13) 5_665 5_665 ?
Cu4 Se3 Cu2 84.35(5) . 5_665 ?
C11 Se3 Cu8 103.59(13) 5_665 . ?
Cu4 Se3 Cu8 19.28(3) . . ?
Cu2 Se3 Cu8 67.23(5) 5_665 . ?
C11 Se3 Cu6 96.74(13) 5_665 5_665 ?
Cu4 Se3 Cu6 67.67(5) . 5_665 ?
Cu2 Se3 Cu6 19.44(3) 5_665 5_665 ?
Cu8 Se3 Cu6 49.31(5) . 5_665 ?
C11 Se4 Cu1 112.48(14) . 5_665 ?
C11 Se4 Cu3 103.33(13) . . ?
Cu1 Se4 Cu3 79.29(5) 5_665 . ?
C11 Se4 Cu5 104.42(14) . 5_665 ?
Cu1 Se4 Cu5 18.01(3) 5_665 5_665 ?
Cu3 Se4 Cu5 64.57(5) . 5_665 ?
C11 Se4 Cu7 98.32(13) . . ?
Cu1 Se4 Cu7 64.15(5) 5_665 . ?
Cu3 Se4 Cu7 18.72(3) . . ?
Cu5 Se4 Cu7 47.74(5) 5_665 . ?
C6 Se5 Cu4 106.70(13) . . ?
C6 Se5 Cu1 112.12(13) . . ?
Cu4 Se5 Cu1 78.18(5) . . ?
C6 Se5 Cu5 104.48(13) . . ?
Cu4 Se5 Cu5 64.05(5) . . ?
Cu1 Se5 Cu5 17.82(3) . . ?
C6 Se5 Cu8 100.66(13) . . ?
Cu4 Se5 Cu8 18.87(3) . . ?
Cu1 Se5 Cu8 63.28(5) . . ?
Cu5 Se5 Cu8 47.27(5) . . ?
C6 Se6 Cu2 107.28(13) . . ?
C6 Se6 Cu3 105.59(13) . . ?
Cu2 Se6 Cu3 83.51(5) . . ?
C6 Se6 Cu6 102.12(13) . . ?
Cu2 Se6 Cu6 19.56(3) . . ?
Cu3 Se6 Cu6 66.24(5) . . ?
C6 Se6 Cu7 100.39(13) . . ?
Cu2 Se6 Cu7 67.12(5) . . ?
Cu3 Se6 Cu7 19.07(3) . . ?
Cu6 Se6 Cu7 48.58(5) . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.103

_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
####################################################################### 
# 
# 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_4H
_audit_block_doi                 10.5517/cc13tk8r
_database_code_depnum_ccdc_archive 'CCDC 1037454'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H85 Cu7 N6 Se12'
_chemical_formula_weight         2066.45

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-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                   15.3215(5)
_cell_length_b                   15.3215(5)
_cell_length_c                   24.1704(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4913.8(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5968
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.43

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             2970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.928
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10891
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         26.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2224
_reflns_number_gt                2024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

Seven Cu atoms, constitute a tricapped tetrahedral framework, are 
disordered at 16 positions on both general and special positions.
The tricapped tetrahedral geometry, which geometry is similar to the 
non-disordered Cu7 model (Inorg. Chem., 2012, 51, pp. 6577), can 
be seen as lossing one capping atom from a tetracapped tetrahedral Cu8 
core. PARTs cannot be used in this case to model appropriate pairs 
from symmetry equivalent Cu atoms.
 
;

_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_cell_refinement       'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_data_reduction        'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+25.3196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2224
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_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
C1 C 0.52725(18) 0.91768(18) 0.07262(10) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.6282(2) 1.10183(19) 0.06726(12) 0.0254(6) Uani 1 1 d . . . . .
H2A H 0.5695 1.1046 0.0824 0.030 Uiso 1 1 calc R U . . .
H2B H 0.6564 1.1508 0.0365 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7077(2) 1.1321(2) 0.11239(13) 0.0313(7) Uani 1 1 d . . . . .
H3A H 0.7669 1.1302 0.0974 0.038 Uiso 1 1 calc R U . . .
H3B H 0.6798 1.0834 0.1434 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7405(3) 1.2378(2) 0.13366(15) 0.0426(8) Uani 1 1 d . . . . .
H4A H 0.7623 1.2849 0.1025 0.064 Uiso 1 1 calc R U . . .
H4B H 0.7965 1.2586 0.1597 0.064 Uiso 1 1 calc R U . . .
H4C H 0.6838 1.2377 0.1525 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6403(2) 0.9953(2) -0.00734(11) 0.0259(6) Uani 1 1 d . . . . .
H5A H 0.6420 1.0471 -0.0325 0.031 Uiso 1 1 calc R U . . .
H5B H 0.5972 0.9287 -0.0247 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7460(2) 1.0122(2) -0.00161(12) 0.0318(7) Uani 1 1 d . . . . .
H6A H 0.7451 0.9599 0.0228 0.038 Uiso 1 1 calc R U . . .
H6B H 0.7900 1.0788 0.0156 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7879(3) 1.0080(3) -0.05827(14) 0.0432(8) Uani 1 1 d . . . . .
H7A H 0.7430 0.9429 -0.0758 0.065 Uiso 1 1 calc R U . . .
H7B H 0.8550 1.0159 -0.0538 0.065 Uiso 1 1 calc R U . . .
H7C H 0.7926 1.0625 -0.0816 0.065 Uiso 1 1 calc R U . . .
Cu1 Cu 0.29574(7) 0.79607(8) 0.12861(4) 0.0137(2) Uani 0.3333 1 d . . P . .
Cu2 Cu 0.3333 0.6667 0.05925(6) 0.0151(2) Uani 0.5 3 d S T P . .
Cu3 Cu 0.30709(5) 0.75872(6) 0.14141(3) 0.01976(14) Uani 0.5 1 d . . P . .
Cu4 Cu 0.3333 0.6667 0.09213(7) 0.0402(4) Uani 0.5 3 d S T P . .
N1 N 0.59378(16) 0.99898(16) 0.04555(9) 0.0206(5) Uani 1 1 d . . . . .
Se1 Se 0.45954(2) 0.93165(2) 0.13408(2) 0.02186(8) Uani 1 1 d . . . . .
Se2 Se 0.50070(2) 0.78887(2) 0.04839(2) 0.02221(8) Uani 1 1 d . . . . .
H0 H 0.3333 0.6667 0.1667 0.06(3) Uiso 1 6 d S . P . .


_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
C1 N1 1.323(3) . ?
C1 Se1 1.884(2) . ?
C1 Se2 1.897(2) . ?
C2 N1 1.485(3) . ?
C2 C3 1.524(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.478(3) . ?
C5 C6 1.513(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.528(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Cu1 Cu3 0.7435(10) . ?
Cu1 Se1 2.2902(10) 15 ?
Cu1 Se1 2.3276(10) . ?
Cu1 Se2 2.3307(10) 2_665 ?
Cu1 Cu4 2.4863(13) . ?
Cu1 Cu3 2.5709(15) 15 ?
Cu1 Cu3 2.5796(15) 14_455 ?
Cu1 Cu2 2.8662(13) . ?
Cu1 Cu1 2.9647(17) 14_455 ?
Cu1 Cu1 2.9647(17) 15 ?
Cu2 Cu4 0.7949(15) . ?
Cu2 Se2 2.3127(3) 2_665 ?
Cu2 Se2 2.3127(3) 3_565 ?
Cu2 Se2 2.3127(3) . ?
Cu2 Cu3 2.5810(12) 2_665 ?
Cu2 Cu3 2.5810(12) 3_565 ?
Cu2 Cu3 2.5810(12) . ?
Cu2 Cu1 2.8662(13) 2_665 ?
Cu2 Cu1 2.8662(13) 3_565 ?
Cu3 Cu4 2.0339(12) . ?
Cu3 Cu3 2.0516(13) 14_455 ?
Cu3 Cu3 2.0516(13) 15 ?
Cu3 Se1 2.4704(7) 15 ?
Cu3 Se1 2.5136(8) . ?
Cu3 Cu1 2.5709(15) 14_455 ?
Cu3 Cu1 2.5797(15) 15 ?
Cu3 Se2 2.5837(8) 2_665 ?
Cu3 Cu3 2.8556(15) 3_565 ?
Cu3 Cu3 2.8556(15) 2_665 ?
Cu3 H0 1.7581(9) . ?
Cu4 Cu3 2.0338(12) 2_665 ?
Cu4 Cu3 2.0338(12) 3_565 ?
Cu4 Cu1 2.4863(13) 2_665 ?
Cu4 Cu1 2.4863(13) 3_565 ?
Cu4 Se2 2.5293(8) 2_665 ?
Cu4 Se2 2.5293(8) 3_565 ?
Cu4 Se2 2.5293(8) . ?
Cu4 Cu3 2.9216(17) 13_565 ?
Cu4 Cu3 2.9217(17) 14_455 ?
Cu4 H0 1.8015(17) . ?
Se1 Cu1 2.2902(10) 14_455 ?
Se1 Cu3 2.4703(7) 14_455 ?
Se2 Cu1 2.3307(10) 3_565 ?
Se2 Cu3 2.5836(8) 3_565 ?

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
N1 C1 Se1 119.46(18) . . ?
N1 C1 Se2 119.37(18) . . ?
Se1 C1 Se2 121.17(13) . . ?
N1 C2 C3 112.4(2) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 110.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.2(2) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 110.3(3) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cu3 Cu1 Se1 95.14(10) . 15 ?
Cu3 Cu1 Se1 95.77(10) . . ?
Se1 Cu1 Se1 113.14(4) 15 . ?
Cu3 Cu1 Se2 101.49(11) . 2_665 ?
Se1 Cu1 Se2 115.16(4) 15 2_665 ?
Se1 Cu1 Se2 126.48(4) . 2_665 ?
Cu3 Cu1 Cu4 45.36(10) . . ?
Se1 Cu1 Cu4 132.19(6) 15 . ?
Se1 Cu1 Cu4 98.95(4) . . ?
Se2 Cu1 Cu4 63.25(4) 2_665 . ?
Cu3 Cu1 Cu3 39.43(9) . 15 ?
Se1 Cu1 Cu3 61.96(4) 15 15 ?
Se1 Cu1 Cu3 126.72(4) . 15 ?
Se2 Cu1 Cu3 96.03(4) 2_665 15 ?
Cu4 Cu1 Cu3 70.56(4) . 15 ?
Cu3 Cu1 Cu3 38.59(9) . 14_455 ?
Se1 Cu1 Cu3 95.25(4) 15 14_455 ?
Se1 Cu1 Cu3 60.19(3) . 14_455 ?
Se2 Cu1 Cu3 133.66(4) 2_665 14_455 ?
Cu4 Cu1 Cu3 70.41(4) . 14_455 ?
Cu3 Cu1 Cu3 67.34(3) 15 14_455 ?
Cu3 Cu1 Cu2 60.39(10) . . ?
Se1 Cu1 Cu2 142.12(5) 15 . ?
Se1 Cu1 Cu2 98.67(3) . . ?
Se2 Cu1 Cu2 51.60(3) 2_665 . ?
Cu4 Cu1 Cu2 15.03(3) . . ?
Cu3 Cu1 Cu2 82.90(3) 15 . ?
Cu3 Cu1 Cu2 82.75(3) 14_455 . ?
Cu3 Cu1 Cu1 51.70(9) . 14_455 ?
Se1 Cu1 Cu1 92.90(5) 15 14_455 ?
Se1 Cu1 Cu1 49.51(3) . 14_455 ?
Se2 Cu1 Cu1 144.18(4) 2_665 14_455 ?
Cu4 Cu1 Cu1 81.57(3) . 14_455 ?
Cu3 Cu1 Cu1 77.23(3) 15 14_455 ?
Cu3 Cu1 Cu1 13.21(2) 14_455 14_455 ?
Cu2 Cu1 Cu1 92.58(3) . 14_455 ?
Cu3 Cu1 Cu1 52.44(9) . 15 ?
Se1 Cu1 Cu1 50.61(4) 15 15 ?
Se1 Cu1 Cu1 133.81(5) . 15 ?
Se2 Cu1 Cu1 95.25(3) 2_665 15 ?
Cu4 Cu1 Cu1 81.57(3) . 15 ?
Cu3 Cu1 Cu1 13.12(2) 15 15 ?
Cu3 Cu1 Cu1 77.27(3) 14_455 15 ?
Cu2 Cu1 Cu1 92.58(3) . 15 ?
Cu1 Cu1 Cu1 85.55(4) 14_455 15 ?
Cu4 Cu2 Se2 96.51(3) . 2_665 ?
Cu4 Cu2 Se2 96.51(3) . 3_565 ?
Se2 Cu2 Se2 118.731(13) 2_665 3_565 ?
Cu4 Cu2 Se2 96.51(3) . . ?
Se2 Cu2 Se2 118.732(13) 2_665 . ?
Se2 Cu2 Se2 118.731(13) 3_565 . ?
Cu4 Cu2 Cu3 39.70(3) . 2_665 ?
Se2 Cu2 Cu3 93.30(3) 2_665 2_665 ?
Se2 Cu2 Cu3 63.46(3) 3_565 2_665 ?
Se2 Cu2 Cu3 130.63(5) . 2_665 ?
Cu4 Cu2 Cu3 39.70(3) . 3_565 ?
Se2 Cu2 Cu3 130.63(5) 2_665 3_565 ?
Se2 Cu2 Cu3 93.30(3) 3_565 3_565 ?
Se2 Cu2 Cu3 63.46(3) . 3_565 ?
Cu3 Cu2 Cu3 67.18(5) 2_665 3_565 ?
Cu4 Cu2 Cu3 39.70(3) . . ?
Se2 Cu2 Cu3 63.46(3) 2_665 . ?
Se2 Cu2 Cu3 130.63(5) 3_565 . ?
Se2 Cu2 Cu3 93.30(3) . . ?
Cu3 Cu2 Cu3 67.17(5) 2_665 . ?
Cu3 Cu2 Cu3 67.17(5) 3_565 . ?
Cu4 Cu2 Cu1 54.20(3) . . ?
Se2 Cu2 Cu1 52.17(3) 2_665 . ?
Se2 Cu2 Cu1 141.36(5) 3_565 . ?
Se2 Cu2 Cu1 91.79(3) . . ?
Cu3 Cu2 Cu1 78.90(5) 2_665 . ?
Cu3 Cu2 Cu1 79.08(5) 3_565 . ?
Cu3 Cu2 Cu1 14.50(2) . . ?
Cu4 Cu2 Cu1 54.20(3) . 2_665 ?
Se2 Cu2 Cu1 91.79(3) 2_665 2_665 ?
Se2 Cu2 Cu1 52.17(3) 3_565 2_665 ?
Se2 Cu2 Cu1 141.36(5) . 2_665 ?
Cu3 Cu2 Cu1 14.50(2) 2_665 2_665 ?
Cu3 Cu2 Cu1 78.90(5) 3_565 2_665 ?
Cu3 Cu2 Cu1 79.08(5) . 2_665 ?
Cu1 Cu2 Cu1 89.24(5) . 2_665 ?
Cu4 Cu2 Cu1 54.20(3) . 3_565 ?
Se2 Cu2 Cu1 141.36(5) 2_665 3_565 ?
Se2 Cu2 Cu1 91.79(3) 3_565 3_565 ?
Se2 Cu2 Cu1 52.17(3) . 3_565 ?
Cu3 Cu2 Cu1 79.08(5) 2_665 3_565 ?
Cu3 Cu2 Cu1 14.50(2) 3_565 3_565 ?
Cu3 Cu2 Cu1 78.90(5) . 3_565 ?
Cu1 Cu2 Cu1 89.24(5) . 3_565 ?
Cu1 Cu2 Cu1 89.24(5) 2_665 3_565 ?
Cu1 Cu3 Cu4 119.57(12) . . ?
Cu1 Cu3 Cu3 128.34(11) . 14_455 ?
Cu4 Cu3 Cu3 91.31(4) . 14_455 ?
Cu1 Cu3 Cu3 127.27(11) . 15 ?
Cu4 Cu3 Cu3 91.31(4) . 15 ?
Cu3 Cu3 Cu3 88.21(5) 14_455 15 ?
Cu1 Cu3 Se1 67.42(10) . 15 ?
Cu4 Cu3 Se1 151.54(3) . 15 ?
Cu3 Cu3 Se1 105.27(5) 14_455 15 ?
Cu3 Cu3 Se1 66.80(4) 15 15 ?
Cu1 Cu3 Se1 67.12(10) . . ?
Cu4 Cu3 Se1 106.74(3) . . ?
Cu3 Cu3 Se1 64.60(3) 14_455 . ?
Cu3 Cu3 Se1 147.05(5) 15 . ?
Se1 Cu3 Se1 101.29(3) 15 . ?
Cu1 Cu3 Cu1 115.19(10) . 14_455 ?
Cu4 Cu3 Cu1 101.39(4) . 14_455 ?
Cu3 Cu3 Cu1 13.31(3) 14_455 14_455 ?
Cu3 Cu3 Cu1 96.59(4) 15 14_455 ?
Se1 Cu3 Cu1 99.10(3) 15 14_455 ?
Se1 Cu3 Cu1 53.53(3) . 14_455 ?
Cu1 Cu3 Cu1 114.35(10) . 15 ?
Cu4 Cu3 Cu1 101.10(4) . 15 ?
Cu3 Cu3 Cu1 96.56(4) 14_455 15 ?
Cu3 Cu3 Cu1 13.06(3) 15 15 ?
Se1 Cu3 Cu1 54.84(3) 15 15 ?
Se1 Cu3 Cu1 146.29(3) . 15 ?
Cu1 Cu3 Cu1 102.85(4) 14_455 15 ?
Cu1 Cu3 Cu2 105.11(11) . . ?
Cu4 Cu3 Cu2 14.46(3) . . ?
Cu3 Cu3 Cu2 101.61(3) 14_455 . ?
Cu3 Cu3 Cu2 101.61(3) 15 . ?
Se1 Cu3 Cu2 150.12(3) 15 . ?
Se1 Cu3 Cu2 101.84(2) . . ?
Cu1 Cu3 Cu2 109.81(3) 14_455 . ?
Cu1 Cu3 Cu2 109.53(3) 15 . ?
Cu1 Cu3 Se2 62.13(10) . 2_665 ?
Cu4 Cu3 Se2 65.16(4) . 2_665 ?
Cu3 Cu3 Se2 153.70(4) 14_455 2_665 ?
Cu3 Cu3 Se2 103.17(3) 15 2_665 ?
Se1 Cu3 Se2 101.01(3) 15 2_665 ?
Se1 Cu3 Se2 109.36(3) . 2_665 ?
Cu1 Cu3 Se2 156.06(3) 14_455 2_665 ?
Cu1 Cu3 Se2 99.31(3) 15 2_665 ?
Cu2 Cu3 Se2 53.20(2) . 2_665 ?
Cu1 Cu3 Cu3 142.44(11) . 3_565 ?
Cu4 Cu3 Cu3 45.41(3) . 3_565 ?
Cu3 Cu3 Cu3 45.90(2) 14_455 3_565 ?
Cu3 Cu3 Cu3 90.0 15 3_565 ?
Se1 Cu3 Cu3 145.23(2) 15 3_565 ?
Se1 Cu3 Cu3 84.04(4) . 3_565 ?
Cu1 Cu3 Cu3 56.48(3) 14_455 3_565 ?
Cu1 Cu3 Cu3 103.03(3) 15 3_565 ?
Cu2 Cu3 Cu3 56.41(2) . 3_565 ?
Se2 Cu3 Cu3 109.616(18) 2_665 3_565 ?
Cu1 Cu3 Cu3 141.45(11) . 2_665 ?
Cu4 Cu3 Cu3 45.41(3) . 2_665 ?
Cu3 Cu3 Cu3 90.0 14_455 2_665 ?
Cu3 Cu3 Cu3 45.90(2) 15 2_665 ?
Se1 Cu3 Cu3 110.43(3) 15 2_665 ?
Se1 Cu3 Cu3 143.83(4) . 2_665 ?
Cu1 Cu3 Cu3 103.26(3) 14_455 2_665 ?
Cu1 Cu3 Cu3 56.19(3) 15 2_665 ?
Cu2 Cu3 Cu3 56.41(2) . 2_665 ?
Se2 Cu3 Cu3 81.69(3) 2_665 2_665 ?
Cu3 Cu3 Cu3 60.0 3_565 2_665 ?
Cu1 Cu3 H0 175.69(11) . . ?
Cu4 Cu3 H0 56.16(5) . . ?
Cu3 Cu3 H0 54.307(11) 14_455 . ?
Cu3 Cu3 H0 54.307(11) 15 . ?
Se1 Cu3 H0 115.92(4) 15 . ?
Se1 Cu3 H0 113.91(4) . . ?
Cu1 Cu3 H0 67.57(3) 14_455 . ?
Cu1 Cu3 H0 67.34(3) 15 . ?
Cu2 Cu3 H0 70.62(3) . . ?
Se2 Cu3 H0 113.93(3) 2_665 . ?
Cu3 Cu3 H0 35.697(11) 3_565 . ?
Cu3 Cu3 H0 35.697(11) 2_665 . ?
Cu2 Cu4 Cu3 125.84(5) . 2_665 ?
Cu2 Cu4 Cu3 125.84(5) . 3_565 ?
Cu3 Cu4 Cu3 89.18(7) 2_665 3_565 ?
Cu2 Cu4 Cu3 125.84(5) . . ?
Cu3 Cu4 Cu3 89.18(7) 2_665 . ?
Cu3 Cu4 Cu3 89.18(7) 3_565 . ?
Cu2 Cu4 Cu1 110.77(5) . . ?
Cu3 Cu4 Cu1 99.74(6) 2_665 . ?
Cu3 Cu4 Cu1 100.00(6) 3_565 . ?
Cu3 Cu4 Cu1 15.08(3) . . ?
Cu2 Cu4 Cu1 110.77(5) . 2_665 ?
Cu3 Cu4 Cu1 15.07(3) 2_665 2_665 ?
Cu3 Cu4 Cu1 99.74(6) 3_565 2_665 ?
Cu3 Cu4 Cu1 100.00(6) . 2_665 ?
Cu1 Cu4 Cu1 108.14(5) . 2_665 ?
Cu2 Cu4 Cu1 110.77(5) . 3_565 ?
Cu3 Cu4 Cu1 100.00(6) 2_665 3_565 ?
Cu3 Cu4 Cu1 15.07(3) 3_565 3_565 ?
Cu3 Cu4 Cu1 99.73(6) . 3_565 ?
Cu1 Cu4 Cu1 108.14(5) . 3_565 ?
Cu1 Cu4 Cu1 108.14(5) 2_665 3_565 ?
Cu2 Cu4 Se2 65.29(4) . 2_665 ?
Cu3 Cu4 Se2 102.13(2) 2_665 2_665 ?
Cu3 Cu4 Se2 154.04(4) 3_565 2_665 ?
Cu3 Cu4 Se2 67.97(2) . 2_665 ?
Cu1 Cu4 Se2 55.37(2) . 2_665 ?
Cu1 Cu4 Se2 96.39(2) 2_665 2_665 ?
Cu1 Cu4 Se2 154.37(3) 3_565 2_665 ?
Cu2 Cu4 Se2 65.29(4) . 3_565 ?
Cu3 Cu4 Se2 67.97(2) 2_665 3_565 ?
Cu3 Cu4 Se2 102.13(2) 3_565 3_565 ?
Cu3 Cu4 Se2 154.04(4) . 3_565 ?
Cu1 Cu4 Se2 154.37(3) . 3_565 ?
Cu1 Cu4 Se2 55.37(2) 2_665 3_565 ?
Cu1 Cu4 Se2 96.39(2) 3_565 3_565 ?
Se2 Cu4 Se2 103.77(4) 2_665 3_565 ?
Cu2 Cu4 Se2 65.29(4) . . ?
Cu3 Cu4 Se2 154.04(4) 2_665 . ?
Cu3 Cu4 Se2 67.97(3) 3_565 . ?
Cu3 Cu4 Se2 102.13(2) . . ?
Cu1 Cu4 Se2 96.39(2) . . ?
Cu1 Cu4 Se2 154.37(3) 2_665 . ?
Cu1 Cu4 Se2 55.37(2) 3_565 . ?
Se2 Cu4 Se2 103.77(4) 2_665 . ?
Se2 Cu4 Se2 103.77(4) 3_565 . ?
Cu2 Cu4 Cu3 145.65(2) . 13_565 ?
Cu3 Cu4 Cu3 44.59(3) 2_665 13_565 ?
Cu3 Cu4 Cu3 44.59(3) 3_565 13_565 ?
Cu3 Cu4 Cu3 88.51(7) . 13_565 ?
Cu1 Cu4 Cu3 103.59(7) . 13_565 ?
Cu1 Cu4 Cu3 56.07(4) 2_665 13_565 ?
Cu1 Cu4 Cu3 56.29(4) 3_565 13_565 ?
Se2 Cu4 Cu3 140.94(5) 2_665 13_565 ?
Se2 Cu4 Cu3 83.66(2) 3_565 13_565 ?
Se2 Cu4 Cu3 111.66(3) . 13_565 ?
Cu2 Cu4 Cu3 145.65(2) . 14_455 ?
Cu3 Cu4 Cu3 88.51(7) 2_665 14_455 ?
Cu3 Cu4 Cu3 44.59(3) 3_565 14_455 ?
Cu3 Cu4 Cu3 44.59(3) . 14_455 ?
Cu1 Cu4 Cu3 56.29(4) . 14_455 ?
Cu1 Cu4 Cu3 103.59(7) 2_665 14_455 ?
Cu1 Cu4 Cu3 56.08(4) 3_565 14_455 ?
Se2 Cu4 Cu3 111.66(3) 2_665 14_455 ?
Se2 Cu4 Cu3 140.94(5) 3_565 14_455 ?
Se2 Cu4 Cu3 83.66(2) . 14_455 ?
Cu3 Cu4 Cu3 58.51(4) 13_565 14_455 ?
Cu2 Cu4 H0 180.0 . . ?
Cu3 Cu4 H0 54.16(5) 2_665 . ?
Cu3 Cu4 H0 54.16(5) 3_565 . ?
Cu3 Cu4 H0 54.16(5) . . ?
Cu1 Cu4 H0 69.23(5) . . ?
Cu1 Cu4 H0 69.23(5) 2_665 . ?
Cu1 Cu4 H0 69.23(5) 3_565 . ?
Se2 Cu4 H0 114.71(4) 2_665 . ?
Se2 Cu4 H0 114.71(4) 3_565 . ?
Se2 Cu4 H0 114.71(4) . . ?
Cu3 Cu4 H0 34.35(2) 13_565 . ?
Cu3 Cu4 H0 34.35(2) 14_455 . ?
C1 N1 C5 123.4(2) . . ?
C1 N1 C2 121.5(2) . . ?
C5 N1 C2 115.1(2) . . ?
C1 Se1 Cu1 108.65(8) . 14_455 ?
C1 Se1 Cu1 105.25(8) . . ?
Cu1 Se1 Cu1 79.88(6) 14_455 . ?
C1 Se1 Cu3 102.77(7) . 14_455 ?
Cu1 Se1 Cu3 17.44(2) 14_455 14_455 ?
Cu1 Se1 Cu3 64.97(4) . 14_455 ?
C1 Se1 Cu3 102.12(8) . . ?
Cu1 Se1 Cu3 64.51(5) 14_455 . ?
Cu1 Se1 Cu3 17.12(2) . . ?
Cu3 Se1 Cu3 48.61(4) 14_455 . ?
C1 Se2 Cu2 112.42(8) . . ?
C1 Se2 Cu1 105.15(8) . 3_565 ?
Cu2 Se2 Cu1 76.23(4) . 3_565 ?
C1 Se2 Cu4 104.58(8) . . ?
Cu2 Se2 Cu4 18.19(3) . . ?
Cu1 Se2 Cu4 61.38(4) 3_565 . ?
C1 Se2 Cu3 99.98(8) . 3_565 ?
Cu2 Se2 Cu3 63.34(4) . 3_565 ?
Cu1 Se2 Cu3 16.38(2) 3_565 3_565 ?
Cu4 Se2 Cu3 46.86(4) . 3_565 ?

_refine_diff_density_max         1.178
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.077

_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
####################################################################### 
# 
# 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 
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data_5H
_audit_block_doi                 10.5517/cc13tk9s
_database_code_depnum_ccdc_archive 'CCDC 1037455'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H63 Cl2 Cu7 N6 Se12'
_chemical_formula_weight         1983.07

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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   19.1629(6)
_cell_length_b                   11.8176(4)
_cell_length_c                   24.1013(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.2070(8)
_cell_angle_gamma                90
_cell_volume                     5456.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    10.809
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26936
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5589
_reflns_number_gt                4728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 

Seven Cu atoms, constitute a tricapped tetrahedral framework, are 
disordered at 16 positions on both general and special positions.
The tricapped tetrahedral geometry, which geometry is similar to the 
non-disordered Cu7 model (Inorg. Chem., 2012, 51, pp. 6577), can 
be seen as lossing one capping atom from a tetracapped tetrahedral Cu8 
core. PARTs cannot be used in this case to model appropriate pairs 
from symmetry equivalent Cu atoms.
;

_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_cell_refinement       'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_data_reduction        'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+39.2829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5589
_refine_ls_number_parameters     314
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.0830(2) 0.7020(3) 0.06668(17) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.0751(3) 0.4953(4) 0.0751(2) 0.0317(11) Uani 1 1 d . . . . .
H2A H 0.1098 0.4335 0.0724 0.038 Uiso 1 1 calc R U . . .
H2B H 0.0463 0.4947 0.0406 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0290(3) 0.4721(5) 0.1234(3) 0.0451(14) Uani 1 1 d . . . . .
H3A H 0.0572 0.4724 0.1578 0.068 Uiso 1 1 calc R U . . .
H3B H 0.0068 0.3980 0.1186 0.068 Uiso 1 1 calc R U . . .
H3C H -0.0069 0.5309 0.1253 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1879(3) 0.5950(4) 0.0951(2) 0.0361(12) Uani 1 1 d . . . . .
H4A H 0.2084 0.5308 0.0747 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2125 0.6647 0.0838 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1995(3) 0.5774(7) 0.1552(3) 0.073(2) Uani 1 1 d . . . . .
H5A H 0.1793 0.6406 0.1756 0.109 Uiso 1 1 calc R U . . .
H5B H 0.2497 0.5732 0.1634 0.109 Uiso 1 1 calc R U . . .
H5C H 0.1772 0.5066 0.1664 0.109 Uiso 1 1 calc R U . . .
C6 C -0.0887(2) 1.0892(4) 0.15170(18) 0.0228(9) Uani 1 1 d . . . . .
C7 C -0.1508(3) 1.2270(5) 0.2093(2) 0.0440(14) Uani 1 1 d . . . . .
H7A H -0.1875 1.2140 0.2369 0.053 Uiso 1 1 calc R U . . .
H7B H -0.1742 1.2497 0.1740 0.053 Uiso 1 1 calc R U . . .
C8 C -0.1046(5) 1.3220(6) 0.2291(3) 0.074(2) Uani 1 1 d . . . . .
H8A H -0.0811 1.3001 0.2639 0.112 Uiso 1 1 calc R U . . .
H8B H -0.1330 1.3897 0.2352 0.112 Uiso 1 1 calc R U . . .
H8C H -0.0697 1.3381 0.2010 0.112 Uiso 1 1 calc R U . . .
C9 C -0.1020(3) 1.0524(5) 0.2512(2) 0.0394(13) Uani 1 1 d . . . . .
H9A H -0.1009 1.1035 0.2838 0.047 Uiso 1 1 calc R U . . .
H9B H -0.0561 1.0143 0.2495 0.047 Uiso 1 1 calc R U . . .
C10 C -0.1578(3) 0.9646(5) 0.2590(2) 0.0462(15) Uani 1 1 d . . . . .
H10A H -0.2038 1.0005 0.2564 0.069 Uiso 1 1 calc R U . . .
H10B H -0.1517 0.9294 0.2956 0.069 Uiso 1 1 calc R U . . .
H10C H -0.1542 0.9065 0.2302 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1858(2) 1.1280(4) 0.05535(18) 0.0193(9) Uani 1 1 d . . . . .
C12 C 0.3127(2) 1.0951(4) 0.0532(2) 0.0323(11) Uani 1 1 d . . . . .
H12A H 0.3516 1.1383 0.0707 0.039 Uiso 1 1 calc R U . . .
H12B H 0.3088 1.1177 0.0137 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3289(3) 0.9691(5) 0.0568(3) 0.0445(15) Uani 1 1 d . . . . .
H13A H 0.3304 0.9457 0.0959 0.067 Uiso 1 1 calc R U . . .
H13B H 0.3741 0.9543 0.0402 0.067 Uiso 1 1 calc R U . . .
H13C H 0.2924 0.9264 0.0368 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2557(3) 1.1412(6) 0.1412(2) 0.0435(15) Uani 1 1 d . . . . .
H14A H 0.2959 1.0961 0.1552 0.052 Uiso 1 1 calc R U . . .
H14B H 0.2134 1.1134 0.1598 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2670(4) 1.2618(7) 0.1560(3) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.3084 1.2901 0.1373 0.101 Uiso 1 1 calc R U . . .
H15B H 0.2739 1.2687 0.1963 0.101 Uiso 1 1 calc R U . . .
H15C H 0.2261 1.3062 0.1442 0.101 Uiso 1 1 calc R U . . .
C16 C 0.0123(7) 0.7232(9) 0.2298(5) 0.068(5) Uani 0.5 1 d D . P A -1
H16A H 0.0276 0.7294 0.1910 0.081 Uiso 0.5 1 calc R U P A -1
H16B H 0.0075 0.8006 0.2450 0.081 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.07325(13) 0.6495(2) 0.26833(11) 0.0926(7) Uani 1 1 d D . . . .
Cu1 Cu 0.12355(8) 0.92040(11) -0.01311(5) 0.0173(3) Uani 0.4444 1 d . . P . .
Cu2 Cu 0.06852(8) 1.12897(13) -0.05746(6) 0.0225(3) Uani 0.4444 1 d . . P . .
Cu3 Cu 0.0069(2) 1.1917(4) 0.04480(17) 0.0193(8) Uani 0.1667 1 d . . P . .
Cu4 Cu 0.05483(8) 0.97939(12) 0.09362(7) 0.0218(3) Uani 0.4444 1 d . . P . .
Cu5 Cu 0.08315(9) 0.93471(12) -0.01044(5) 0.0310(3) Uani 0.5 1 d . . P . .
Cu6 Cu 0.04805(8) 1.10019(14) -0.03589(9) 0.0439(4) Uani 0.5 1 d . . P . .
Cu7 Cu 0.00486(8) 1.13925(14) 0.03219(6) 0.0264(3) Uani 0.5 1 d . . P . .
Cu8 Cu 0.03887(8) 0.99084(13) 0.06761(7) 0.0295(3) Uani 0.5 1 d . . P . .
N1 N 0.1127(2) 0.6051(3) 0.07918(17) 0.0251(8) Uani 1 1 d . . . . .
N2 N -0.1129(2) 1.1206(4) 0.20049(16) 0.0293(9) Uani 1 1 d . . . . .
N3 N 0.24729(19) 1.1235(3) 0.08103(16) 0.0253(8) Uani 1 1 d . . . . .
Se1 Se 0.13364(2) 0.83854(4) 0.07505(2) 0.02299(11) Uani 1 1 d . . . . .
Se2 Se 0.00945(2) 1.29737(4) -0.03814(2) 0.02634(12) Uani 1 1 d . . . . .
Se3 Se -0.04309(2) 0.94833(4) 0.14509(2) 0.02569(11) Uani 1 1 d . . . . .
Se4 Se -0.10020(3) 1.18729(4) 0.09081(2) 0.02766(12) Uani 1 1 d . . . . .
Se5 Se 0.17847(2) 1.09569(4) -0.02117(2) 0.02226(11) Uani 1 1 d . . . . .
Se6 Se 0.10554(2) 1.16576(4) 0.09573(2) 0.02165(11) Uani 1 1 d . . . . .
H0 H 0.0000 1.0000 0.0000 0.03(2) Uiso 1 2 d S . P . .


_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
C1 N1 1.311(5) . ?
C1 Se2 1.887(4) 5_575 ?
C1 Se1 1.892(4) . ?
C2 N1 1.487(6) . ?
C2 C3 1.500(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.474(9) . ?
C4 N1 1.488(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.326(6) . ?
C6 Se4 1.880(5) . ?
C6 Se3 1.888(5) . ?
C7 N2 1.470(7) . ?
C7 C8 1.501(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.475(7) . ?
C9 C10 1.506(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.320(6) . ?
C11 Se5 1.886(4) . ?
C11 Se6 1.891(4) . ?
C12 N3 1.472(6) . ?
C12 C13 1.522(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N3 1.471(6) . ?
C14 C15 1.484(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Cl1 1.714(9) . ?
C16 Cl1 1.858(14) 2 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Cu1 Cu5 0.7965(15) . ?
Cu1 Se4 2.3001(13) 5_575 ?
Cu1 Se5 2.3334(13) . ?
Cu1 Se1 2.3389(13) . ?
Cu1 Cu7 2.592(2) 5_575 ?
Cu1 Cu6 2.622(2) . ?
Cu1 Cu8 2.692(2) . ?
Cu1 Cu2 2.878(2) . ?
Cu1 Cu3 2.916(4) 5_575 ?
Cu1 Cu4 2.997(2) . ?
Cu2 Cu6 0.7406(16) . ?
Cu2 Se5 2.2982(15) . ?
Cu2 Se2 2.3411(15) . ?
Cu2 Se3 2.3430(14) 5_575 ?
Cu2 Cu8 2.506(2) 5_575 ?
Cu2 Cu7 2.506(2) . ?
Cu2 Cu5 2.573(2) . ?
Cu2 Cu4 2.811(2) 5_575 ?
Cu2 Cu3 2.854(4) . ?
Cu3 Cu7 0.691(3) . ?
Cu3 Se6 2.254(4) . ?
Cu3 Se4 2.353(4) . ?
Cu3 Se2 2.358(4) . ?
Cu3 Cu6 2.375(5) . ?
Cu3 Cu5 2.415(5) 5_575 ?
Cu3 Cu8 2.510(5) . ?
Cu3 Cu4 2.912(5) . ?
Cu3 Cu1 2.916(4) 5_575 ?
Cu4 Cu8 0.7046(14) . ?
Cu4 Se1 2.2979(15) . ?
Cu4 Se3 2.3008(15) . ?
Cu4 Se6 2.4074(15) . ?
Cu4 Cu6 2.567(2) 5_575 ?
Cu4 Cu7 2.573(2) . ?
Cu4 Cu5 2.631(2) . ?
Cu4 Cu2 2.811(2) 5_575 ?
Cu5 Cu7 1.961(2) 5_575 ?
Cu5 Cu6 2.153(2) . ?
Cu5 Cu8 2.183(2) . ?
Cu5 Cu3 2.415(5) 5_575 ?
Cu5 Se4 2.4420(14) 5_575 ?
Cu5 Se1 2.5277(14) . ?
Cu5 Se5 2.6538(16) . ?
Cu5 Cu6 2.803(2) 5_575 ?
Cu5 Cu8 2.829(2) 5_575 ?
Cu5 H0 1.7928(16) . ?
Cu6 Cu7 1.910(3) . ?
Cu6 Cu8 2.112(2) 5_575 ?
Cu6 Se2 2.4451(16) . ?
Cu6 Se5 2.5175(16) . ?
Cu6 Cu4 2.567(2) 5_575 ?
Cu6 Se3 2.693(2) 5_575 ?
Cu6 Cu5 2.803(2) 5_575 ?
Cu6 Cu8 2.818(3) . ?
Cu6 H0 1.7411(17) . ?
Cu7 Cu5 1.961(2) 5_575 ?
Cu7 Cu8 2.051(2) . ?
Cu7 Se6 2.4580(15) . ?
Cu7 Se2 2.5255(15) . ?
Cu7 Se4 2.5478(16) . ?
Cu7 Cu1 2.591(2) 5_575 ?
Cu7 Cu8 2.961(2) 5_575 ?
Cu7 Cu6 3.008(2) 5_575 ?
Cu7 H0 1.8209(17) . ?
Cu8 Cu6 2.112(2) 5_575 ?
Cu8 Cu2 2.506(2) 5_575 ?
Cu8 Se6 2.5156(16) . ?
Cu8 Se3 2.5160(16) . ?
Cu8 Se1 2.5604(16) . ?
Cu8 Cu5 2.829(2) 5_575 ?
Cu8 H0 1.7807(16) . ?
Se2 C1 1.887(4) 5_575 ?
Se3 Cu2 2.3428(14) 5_575 ?
Se3 Cu6 2.693(2) 5_575 ?
Se4 Cu1 2.3001(13) 5_575 ?
Se4 Cu5 2.4421(14) 5_575 ?

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
N1 C1 Se2 119.2(3) . 5_575 ?
N1 C1 Se1 120.0(3) . . ?
Se2 C1 Se1 120.7(2) 5_575 . ?
N1 C2 C3 113.6(4) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 113.0(5) . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 Se4 118.8(4) . . ?
N2 C6 Se3 119.5(3) . . ?
Se4 C6 Se3 121.7(2) . . ?
N2 C7 C8 113.2(5) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 113.1(4) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 Se5 119.9(3) . . ?
N3 C11 Se6 119.7(3) . . ?
Se5 C11 Se6 120.4(2) . . ?
N3 C12 C13 111.8(4) . . ?
N3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 112.7(5) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl1 C16 Cl1 109.9(6) . 2 ?
Cl1 C16 H16A 109.7 . . ?
Cl1 C16 H16A 109.7 2 . ?
Cl1 C16 H16B 109.7 . . ?
Cl1 C16 H16B 109.7 2 . ?
H16A C16 H16B 108.2 . . ?
Cu5 Cu1 Se4 90.60(15) . 5_575 ?
Cu5 Cu1 Se5 105.02(16) . . ?
Se4 Cu1 Se5 120.25(6) 5_575 . ?
Cu5 Cu1 Se1 94.37(15) . . ?
Se4 Cu1 Se1 121.45(6) 5_575 . ?
Se5 Cu1 Se1 114.45(5) . . ?
Cu5 Cu1 Cu7 31.90(14) . 5_575 ?
Se4 Cu1 Cu7 62.44(5) 5_575 5_575 ?
Se5 Cu1 Cu7 130.92(7) . 5_575 ?
Se1 Cu1 Cu7 96.24(6) . 5_575 ?
Cu5 Cu1 Cu6 46.51(14) . . ?
Se4 Cu1 Cu6 100.42(7) 5_575 . ?
Se5 Cu1 Cu6 60.73(5) . . ?
Se1 Cu1 Cu6 124.06(7) . . ?
Cu7 Cu1 Cu6 70.46(6) 5_575 . ?
Cu5 Cu1 Cu8 43.44(13) . . ?
Se4 Cu1 Cu8 130.51(7) 5_575 . ?
Se5 Cu1 Cu8 93.75(6) . . ?
Se1 Cu1 Cu8 60.71(5) . . ?
Cu7 Cu1 Cu8 68.14(6) 5_575 . ?
Cu6 Cu1 Cu8 64.04(7) . . ?
Cu5 Cu1 Cu2 59.93(14) . . ?
Se4 Cu1 Cu2 96.20(5) 5_575 . ?
Se5 Cu1 Cu2 51.04(4) . . ?
Se1 Cu1 Cu2 135.58(7) . . ?
Cu7 Cu1 Cu2 80.09(6) 5_575 . ?
Cu6 Cu1 Cu2 14.53(4) . . ?
Cu8 Cu1 Cu2 77.40(6) . . ?
Cu5 Cu1 Cu3 44.65(16) . 5_575 ?
Se4 Cu1 Cu3 52.00(9) 5_575 5_575 ?
Se5 Cu1 Cu3 140.10(10) . 5_575 ?
Se1 Cu1 Cu3 95.97(9) . 5_575 ?
Cu7 Cu1 Cu3 12.75(8) 5_575 5_575 ?
Cu6 Cu1 Cu3 81.22(10) . 5_575 ?
Cu8 Cu1 Cu3 78.67(10) . 5_575 ?
Cu2 Cu1 Cu3 89.23(10) . 5_575 ?
Cu5 Cu1 Cu4 55.64(13) . . ?
Se4 Cu1 Cu4 138.25(7) 5_575 . ?
Se5 Cu1 Cu4 94.13(5) . . ?
Se1 Cu1 Cu4 49.14(4) . . ?
Cu7 Cu1 Cu4 77.45(6) 5_575 . ?
Cu6 Cu1 Cu4 74.97(7) . . ?
Cu8 Cu1 Cu4 12.84(3) . . ?
Cu2 Cu1 Cu4 87.44(6) . . ?
Cu3 Cu1 Cu4 86.61(9) 5_575 . ?
Cu6 Cu2 Se5 98.6(2) . . ?
Cu6 Cu2 Se2 89.2(2) . . ?
Se5 Cu2 Se2 120.86(6) . . ?
Cu6 Cu2 Se3 110.5(2) . 5_575 ?
Se5 Cu2 Se3 116.61(6) . 5_575 ?
Se2 Cu2 Se3 114.74(6) . 5_575 ?
Cu6 Cu2 Cu8 50.4(2) . 5_575 ?
Se5 Cu2 Cu8 133.23(8) . 5_575 ?
Se2 Cu2 Cu8 95.75(6) . 5_575 ?
Se3 Cu2 Cu8 62.41(5) 5_575 5_575 ?
Cu6 Cu2 Cu7 30.96(19) . . ?
Se5 Cu2 Cu7 98.00(6) . . ?
Se2 Cu2 Cu7 62.69(5) . . ?
Se3 Cu2 Cu7 134.45(8) 5_575 . ?
Cu8 Cu2 Cu7 72.42(7) 5_575 . ?
Cu6 Cu2 Cu5 48.35(18) . . ?
Se5 Cu2 Cu5 65.74(6) . . ?
Se2 Cu2 Cu5 136.01(8) . . ?
Se3 Cu2 Cu5 93.89(6) 5_575 . ?
Cu8 Cu2 Cu5 67.69(7) 5_575 . ?
Cu7 Cu2 Cu5 73.38(7) . . ?
Cu6 Cu2 Cu4 63.5(2) . 5_575 ?
Se5 Cu2 Cu4 142.97(8) . 5_575 ?
Se2 Cu2 Cu4 92.41(6) . 5_575 ?
Se3 Cu2 Cu4 52.07(4) 5_575 5_575 ?
Cu8 Cu2 Cu4 13.75(4) 5_575 5_575 ?
Cu7 Cu2 Cu4 82.41(7) . 5_575 ?
Cu5 Cu2 Cu4 79.23(7) . 5_575 ?
Cu6 Cu2 Cu3 43.8(2) . . ?
Se5 Cu2 Cu3 96.24(10) . . ?
Se2 Cu2 Cu3 52.88(9) . . ?
Se3 Cu2 Cu3 142.93(11) 5_575 . ?
Cu8 Cu2 Cu3 82.94(10) 5_575 . ?
Cu7 Cu2 Cu3 12.84(8) . . ?
Cu5 Cu2 Cu3 83.96(10) . . ?
Cu4 Cu2 Cu3 91.45(10) 5_575 . ?
Cu6 Cu2 Cu1 62.70(18) . . ?
Se5 Cu2 Cu1 52.14(4) . . ?
Se2 Cu2 Cu1 146.00(7) . . ?
Se3 Cu2 Cu1 93.93(5) 5_575 . ?
Cu8 Cu2 Cu1 81.15(7) 5_575 . ?
Cu7 Cu2 Cu1 84.41(7) . . ?
Cu5 Cu2 Cu1 15.54(4) . . ?
Cu4 Cu2 Cu1 91.38(6) 5_575 . ?
Cu3 Cu2 Cu1 93.27(10) . . ?
Cu7 Cu3 Se6 98.9(4) . . ?
Cu7 Cu3 Se4 98.4(4) . . ?
Se6 Cu3 Se4 118.05(17) . . ?
Cu7 Cu3 Se2 96.0(4) . . ?
Se6 Cu3 Se2 120.09(18) . . ?
Se4 Cu3 Se2 116.45(17) . . ?
Cu7 Cu3 Cu6 41.2(3) . . ?
Se6 Cu3 Cu6 95.41(16) . . ?
Se4 Cu3 Cu6 133.14(19) . . ?
Se2 Cu3 Cu6 62.21(11) . . ?
Cu7 Cu3 Cu5 42.4(4) . 5_575 ?
Se6 Cu3 Cu5 133.4(2) . 5_575 ?
Se4 Cu3 Cu5 61.60(11) . 5_575 ?
Se2 Cu3 Cu5 93.70(15) . 5_575 ?
Cu6 Cu3 Cu5 71.62(13) . 5_575 ?
Cu7 Cu3 Cu8 42.2(4) . . ?
Se6 Cu3 Cu8 63.48(11) . . ?
Se4 Cu3 Cu8 95.00(15) . . ?
Se2 Cu3 Cu8 132.60(18) . . ?
Cu6 Cu3 Cu8 70.40(13) . . ?
Cu5 Cu3 Cu8 70.09(13) 5_575 . ?
Cu7 Cu3 Cu2 53.6(4) . . ?
Se6 Cu3 Cu2 94.42(14) . . ?
Se4 Cu3 Cu2 141.46(18) . . ?
Se2 Cu3 Cu2 52.34(9) . . ?
Cu6 Cu3 Cu2 12.46(5) . . ?
Cu5 Cu3 Cu2 81.30(13) 5_575 . ?
Cu8 Cu3 Cu2 80.77(13) . . ?
Cu7 Cu3 Cu4 54.5(4) . . ?
Se6 Cu3 Cu4 53.73(9) . . ?
Se4 Cu3 Cu4 93.52(14) . . ?
Se2 Cu3 Cu4 141.86(18) . . ?
Cu6 Cu3 Cu4 80.25(13) . . ?
Cu5 Cu3 Cu4 79.78(13) 5_575 . ?
Cu8 Cu3 Cu4 12.29(4) . . ?
Cu2 Cu3 Cu4 89.54(13) . . ?
Cu7 Cu3 Cu1 55.8(4) . 5_575 ?
Se6 Cu3 Cu1 141.75(18) . 5_575 ?
Se4 Cu3 Cu1 50.39(9) . 5_575 ?
Se2 Cu3 Cu1 92.97(13) . 5_575 ?
Cu6 Cu3 Cu1 82.90(13) . 5_575 ?
Cu5 Cu3 Cu1 13.40(4) 5_575 5_575 ?
Cu8 Cu3 Cu1 80.31(13) . 5_575 ?
Cu2 Cu3 Cu1 91.37(13) . 5_575 ?
Cu4 Cu3 Cu1 88.61(13) . 5_575 ?
Cu8 Cu4 Se1 103.9(2) . . ?
Cu8 Cu4 Se3 99.6(2) . . ?
Se1 Cu4 Se3 122.43(7) . . ?
Cu8 Cu4 Se6 90.6(2) . . ?
Se1 Cu4 Se6 113.59(6) . . ?
Se3 Cu4 Se6 117.90(6) . . ?
Cu8 Cu4 Cu6 43.48(19) . 5_575 ?
Se1 Cu4 Cu6 97.44(7) . 5_575 ?
Se3 Cu4 Cu6 66.92(6) . 5_575 ?
Se6 Cu4 Cu6 130.66(8) . 5_575 ?
Cu8 Cu4 Cu7 36.67(19) . . ?
Se1 Cu4 Cu7 131.15(8) . . ?
Se3 Cu4 Cu7 97.44(7) . . ?
Se6 Cu4 Cu7 59.04(5) . . ?
Cu6 Cu4 Cu7 71.63(7) 5_575 . ?
Cu8 Cu4 Cu5 44.35(18) . . ?
Se1 Cu4 Cu5 61.27(5) . . ?
Se3 Cu4 Cu5 131.99(8) . . ?
Se6 Cu4 Cu5 96.46(6) . . ?
Cu6 Cu4 Cu5 65.25(7) 5_575 . ?
Cu7 Cu4 Cu5 71.37(6) . . ?
Cu8 Cu4 Cu2 57.7(2) . 5_575 ?
Se1 Cu4 Cu2 99.29(6) . 5_575 ?
Se3 Cu4 Cu2 53.44(5) . 5_575 ?
Se6 Cu4 Cu2 139.45(8) . 5_575 ?
Cu6 Cu4 Cu2 14.96(4) 5_575 5_575 ?
Cu7 Cu4 Cu2 81.70(7) . 5_575 ?
Cu5 Cu4 Cu2 78.58(7) . 5_575 ?
Cu8 Cu4 Cu3 49.3(2) . . ?
Se1 Cu4 Cu3 138.48(10) . . ?
Se3 Cu4 Cu3 95.81(9) . . ?
Se6 Cu4 Cu3 49.01(9) . . ?
Cu6 Cu4 Cu3 82.21(10) 5_575 . ?
Cu7 Cu4 Cu3 12.63(7) . . ?
Cu5 Cu4 Cu3 81.81(10) . . ?
Cu2 Cu4 Cu3 90.63(10) 5_575 . ?
Cu8 Cu4 Cu1 58.10(19) . . ?
Se1 Cu4 Cu1 50.34(4) . . ?
Se3 Cu4 Cu1 143.51(7) . . ?
Se6 Cu4 Cu1 92.67(5) . . ?
Cu6 Cu4 Cu1 78.22(7) 5_575 . ?
Cu7 Cu4 Cu1 80.90(6) . . ?
Cu5 Cu4 Cu1 14.47(3) . . ?
Cu2 Cu4 Cu1 90.56(6) 5_575 . ?
Cu3 Cu4 Cu1 89.68(10) . . ?
Cu1 Cu5 Cu7 135.70(18) . 5_575 ?
Cu1 Cu5 Cu6 117.92(17) . . ?
Cu7 Cu5 Cu6 93.84(9) 5_575 . ?
Cu1 Cu5 Cu8 122.03(16) . . ?
Cu7 Cu5 Cu8 91.04(9) 5_575 . ?
Cu6 Cu5 Cu8 81.07(9) . . ?
Cu1 Cu5 Cu3 121.95(19) . 5_575 ?
Cu7 Cu5 Cu3 13.76(10) 5_575 5_575 ?
Cu6 Cu5 Cu3 104.35(13) . 5_575 ?
Cu8 Cu5 Cu3 101.29(12) . 5_575 ?
Cu1 Cu5 Se4 70.36(14) . 5_575 ?
Cu7 Cu5 Se4 69.73(6) 5_575 5_575 ?
Cu6 Cu5 Se4 110.88(8) . 5_575 ?
Cu8 Cu5 Se4 157.48(9) . 5_575 ?
Cu3 Cu5 Se4 57.95(10) 5_575 5_575 ?
Cu1 Cu5 Se1 67.31(13) . . ?
Cu7 Cu5 Se1 109.26(7) 5_575 . ?
Cu6 Cu5 Se1 138.81(8) . . ?
Cu8 Cu5 Se1 65.37(5) . . ?
Cu3 Cu5 Se1 105.05(11) 5_575 . ?
Se4 Cu5 Se1 109.01(6) 5_575 . ?
Cu1 Cu5 Cu2 104.53(16) . . ?
Cu7 Cu5 Cu2 101.24(8) 5_575 . ?
Cu6 Cu5 Cu2 14.89(5) . . ?
Cu8 Cu5 Cu2 93.88(7) . . ?
Cu3 Cu5 Cu2 109.31(12) 5_575 . ?
Se4 Cu5 Cu2 101.10(6) 5_575 . ?
Se1 Cu5 Cu2 142.80(7) . . ?
Cu1 Cu5 Cu4 109.88(15) . . ?
Cu7 Cu5 Cu4 98.67(8) 5_575 . ?
Cu6 Cu5 Cu4 91.14(8) . . ?
Cu8 Cu5 Cu4 13.04(5) . . ?
Cu3 Cu5 Cu4 106.92(12) 5_575 . ?
Se4 Cu5 Cu4 155.28(7) 5_575 . ?
Se1 Cu5 Cu4 52.86(4) . . ?
Cu2 Cu5 Cu4 102.60(7) . . ?
Cu1 Cu5 Se5 58.13(14) . . ?
Cu7 Cu5 Se5 152.05(8) 5_575 . ?
Cu6 Cu5 Se5 62.14(6) . . ?
Cu8 Cu5 Se5 98.45(7) . . ?
Cu3 Cu5 Se5 153.92(11) 5_575 . ?
Se4 Cu5 Se5 104.01(6) 5_575 . ?
Se1 Cu5 Se5 98.58(5) . . ?
Cu2 Cu5 Se5 52.14(4) . . ?
Cu4 Cu5 Se5 96.04(6) . . ?
Cu1 Cu5 Cu6 151.96(16) . 5_575 ?
Cu7 Cu5 Cu6 42.89(7) 5_575 5_575 ?
Cu6 Cu5 Cu6 88.26(8) . 5_575 ?
Cu8 Cu5 Cu6 48.18(7) . 5_575 ?
Cu3 Cu5 Cu6 53.53(11) 5_575 5_575 ?
Se4 Cu5 Cu6 111.42(7) 5_575 5_575 ?
Se1 Cu5 Cu6 86.58(6) . 5_575 ?
Cu2 Cu5 Cu6 102.50(8) . 5_575 ?
Cu4 Cu5 Cu6 56.29(6) . 5_575 ?
Se5 Cu5 Cu6 140.29(7) . 5_575 ?
Cu1 Cu5 Cu8 145.24(16) . 5_575 ?
Cu7 Cu5 Cu8 46.46(6) 5_575 5_575 ?
Cu6 Cu5 Cu8 47.84(6) . 5_575 ?
Cu8 Cu5 Cu8 89.60(8) . 5_575 ?
Cu3 Cu5 Cu8 56.53(11) 5_575 5_575 ?
Se4 Cu5 Cu8 85.43(5) 5_575 5_575 ?
Se1 Cu5 Cu8 146.63(7) . 5_575 ?
Cu2 Cu5 Cu8 55.02(5) . 5_575 ?
Cu4 Cu5 Cu8 102.53(8) . 5_575 ?
Se5 Cu5 Cu8 107.05(6) . 5_575 ?
Cu6 Cu5 Cu8 60.05(6) 5_575 5_575 ?
Cu1 Cu5 H0 166.19(19) . . ?
Cu7 Cu5 H0 57.83(7) 5_575 . ?
Cu6 Cu5 H0 51.38(6) . . ?
Cu8 Cu5 H0 52.09(6) . . ?
Cu3 Cu5 H0 71.59(11) 5_575 . ?
Se4 Cu5 H0 119.97(7) 5_575 . ?
Se1 Cu5 H0 113.90(6) . . ?
Cu2 Cu5 H0 65.73(5) . . ?
Cu4 Cu5 H0 65.04(5) . . ?
Se5 Cu5 H0 108.71(6) . . ?
Cu6 Cu5 H0 36.88(4) 5_575 . ?
Cu8 Cu5 H0 37.50(4) 5_575 . ?
Cu2 Cu6 Cu7 137.5(2) . . ?
Cu2 Cu6 Cu8 113.9(2) . 5_575 ?
Cu7 Cu6 Cu8 94.67(9) . 5_575 ?
Cu2 Cu6 Cu5 116.8(2) . . ?
Cu7 Cu6 Cu5 96.50(10) . . ?
Cu8 Cu6 Cu5 83.10(8) 5_575 . ?
Cu2 Cu6 Cu3 123.8(2) . . ?
Cu7 Cu6 Cu3 13.80(11) . . ?
Cu8 Cu6 Cu3 104.78(13) 5_575 . ?
Cu5 Cu6 Cu3 106.72(14) . . ?
Cu2 Cu6 Se2 73.21(18) . . ?
Cu7 Cu6 Se2 69.65(7) . . ?
Cu8 Cu6 Se2 103.97(7) 5_575 . ?
Cu5 Cu6 Se2 164.68(11) . . ?
Cu3 Cu6 Se2 58.56(11) . . ?
Cu2 Cu6 Se5 64.51(18) . . ?
Cu7 Cu6 Se5 109.32(9) . . ?
Cu8 Cu6 Se5 144.41(9) 5_575 . ?
Cu5 Cu6 Se5 68.74(6) . . ?
Cu3 Cu6 Se5 103.90(12) . . ?
Se2 Cu6 Se5 108.80(6) . . ?
Cu2 Cu6 Cu4 101.5(2) . 5_575 ?
Cu7 Cu6 Cu4 102.26(9) . 5_575 ?
Cu8 Cu6 Cu4 13.27(5) 5_575 5_575 ?
Cu5 Cu6 Cu4 93.06(8) . 5_575 ?
Cu3 Cu6 Cu4 110.24(12) . 5_575 ?
Se2 Cu6 Cu4 96.24(6) . 5_575 ?
Se5 Cu6 Cu4 144.83(9) . 5_575 ?
Cu2 Cu6 Cu1 102.8(2) . . ?
Cu7 Cu6 Cu1 105.26(9) . . ?
Cu8 Cu6 Cu1 95.20(8) 5_575 . ?
Cu5 Cu6 Cu1 15.57(5) . . ?
Cu3 Cu6 Cu1 112.90(13) . . ?
Se2 Cu6 Cu1 160.42(8) . . ?
Se5 Cu6 Cu1 53.96(4) . . ?
Cu4 Cu6 Cu1 103.34(7) 5_575 . ?
Cu2 Cu6 Se3 54.6(2) . 5_575 ?
Cu7 Cu6 Se3 152.12(9) . 5_575 ?
Cu8 Cu6 Se3 61.75(7) 5_575 5_575 ?
Cu5 Cu6 Se3 95.13(8) . 5_575 ?
Cu3 Cu6 Se3 153.08(12) . 5_575 ?
Se2 Cu6 Se3 100.19(6) . 5_575 ?
Se5 Cu6 Se3 98.50(7) . 5_575 ?
Cu4 Cu6 Se3 51.80(5) 5_575 5_575 ?
Cu1 Cu6 Se3 92.29(7) . 5_575 ?
Cu2 Cu6 Cu5 147.1(2) . 5_575 ?
Cu7 Cu6 Cu5 44.33(6) . 5_575 ?
Cu8 Cu6 Cu5 50.37(6) 5_575 5_575 ?
Cu5 Cu6 Cu5 91.74(8) . 5_575 ?
Cu3 Cu6 Cu5 54.86(11) . 5_575 ?
Se2 Cu6 Cu5 82.85(6) . 5_575 ?
Se5 Cu6 Cu5 146.81(9) . 5_575 ?
Cu4 Cu6 Cu5 58.46(5) 5_575 5_575 ?
Cu1 Cu6 Cu5 107.04(7) . 5_575 ?
Se3 Cu6 Cu5 110.15(6) 5_575 5_575 ?
Cu2 Cu6 Cu8 151.1(2) . . ?
Cu7 Cu6 Cu8 46.70(7) . . ?
Cu8 Cu6 Cu8 91.34(8) 5_575 . ?
Cu5 Cu6 Cu8 49.93(6) . . ?
Cu3 Cu6 Cu8 57.05(12) . . ?
Se2 Cu6 Cu8 115.60(8) . . ?
Se5 Cu6 Cu8 86.89(6) . . ?
Cu4 Cu6 Cu8 104.49(8) 5_575 . ?
Cu1 Cu6 Cu8 59.17(5) . . ?
Se3 Cu6 Cu8 139.98(7) 5_575 . ?
Cu5 Cu6 Cu8 60.44(6) 5_575 . ?
Cu2 Cu6 H0 162.7(3) . . ?
Cu7 Cu6 H0 59.62(8) . . ?
Cu8 Cu6 H0 54.01(6) 5_575 . ?
Cu5 Cu6 H0 53.57(6) . . ?
Cu3 Cu6 H0 73.42(13) . . ?
Se2 Cu6 H0 119.75(9) . . ?
Se5 Cu6 H0 116.71(8) . . ?
Cu4 Cu6 H0 67.17(6) 5_575 . ?
Cu1 Cu6 H0 68.91(6) . . ?
Se3 Cu6 H0 109.43(8) 5_575 . ?
Cu5 Cu6 H0 38.17(5) 5_575 . ?
Cu8 Cu6 H0 37.34(5) . . ?
Cu3 Cu7 Cu6 125.0(4) . . ?
Cu3 Cu7 Cu5 123.8(4) . 5_575 ?
Cu6 Cu7 Cu5 92.77(9) . 5_575 ?
Cu3 Cu7 Cu8 124.7(4) . . ?
Cu6 Cu7 Cu8 90.64(9) . . ?
Cu5 Cu7 Cu8 89.66(9) 5_575 . ?
Cu3 Cu7 Se6 64.9(4) . . ?
Cu6 Cu7 Se6 102.56(8) . . ?
Cu5 Cu7 Se6 151.97(8) 5_575 . ?
Cu8 Cu7 Se6 67.12(6) . . ?
Cu3 Cu7 Cu2 113.5(4) . . ?
Cu6 Cu7 Cu2 11.51(6) . . ?
Cu5 Cu7 Cu2 100.33(8) 5_575 . ?
Cu8 Cu7 Cu2 99.28(8) . . ?
Se6 Cu7 Cu2 98.82(6) . . ?
Cu3 Cu7 Se2 68.2(4) . . ?
Cu6 Cu7 Se2 65.19(6) . . ?
Cu5 Cu7 Se2 101.09(7) 5_575 . ?
Cu8 Cu7 Se2 153.74(9) . . ?
Se6 Cu7 Se2 106.61(6) . . ?
Cu2 Cu7 Se2 55.45(5) . . ?
Cu3 Cu7 Se4 66.0(4) . . ?
Cu6 Cu7 Se4 153.13(9) . . ?
Cu5 Cu7 Se4 64.05(6) 5_575 . ?
Cu8 Cu7 Se4 101.98(7) . . ?
Se6 Cu7 Se4 104.19(6) . . ?
Cu2 Cu7 Se4 153.31(7) . . ?
Se2 Cu7 Se4 104.27(6) . . ?
Cu3 Cu7 Cu4 112.9(4) . . ?
Cu6 Cu7 Cu4 98.86(9) . . ?
Cu5 Cu7 Cu4 97.71(8) 5_575 . ?
Cu8 Cu7 Cu4 11.84(5) . . ?
Se6 Cu7 Cu4 57.13(5) . . ?
Cu2 Cu7 Cu4 106.17(7) . . ?
Se2 Cu7 Cu4 155.74(7) . . ?
Se4 Cu7 Cu4 97.67(6) . . ?
Cu3 Cu7 Cu1 111.4(4) . 5_575 ?
Cu6 Cu7 Cu1 102.06(8) . 5_575 ?
Cu5 Cu7 Cu1 12.40(5) 5_575 5_575 ?
Cu8 Cu7 Cu1 97.67(8) . 5_575 ?
Se6 Cu7 Cu1 151.06(7) . 5_575 ?
Cu2 Cu7 Cu1 108.15(7) . 5_575 ?
Se2 Cu7 Cu1 97.39(6) . 5_575 ?
Se4 Cu7 Cu1 53.17(4) . 5_575 ?
Cu4 Cu7 Cu1 104.06(7) . 5_575 ?
Cu3 Cu7 Cu8 146.6(4) . 5_575 ?
Cu6 Cu7 Cu8 45.32(7) . 5_575 ?
Cu5 Cu7 Cu8 47.49(6) 5_575 5_575 ?
Cu8 Cu7 Cu8 88.64(8) . 5_575 ?
Se6 Cu7 Cu8 141.02(7) . 5_575 ?
Cu2 Cu7 Cu8 53.78(5) . 5_575 ?
Se2 Cu7 Cu8 81.50(5) . 5_575 ?
Se4 Cu7 Cu8 110.66(6) . 5_575 ?
Cu4 Cu7 Cu8 100.47(8) . 5_575 ?
Cu1 Cu7 Cu8 57.54(5) 5_575 5_575 ?
Cu3 Cu7 Cu6 147.8(4) . 5_575 ?
Cu6 Cu7 Cu6 87.16(9) . 5_575 ?
Cu5 Cu7 Cu6 45.58(6) 5_575 5_575 ?
Cu8 Cu7 Cu6 44.56(6) . 5_575 ?
Se6 Cu7 Cu6 111.23(6) . 5_575 ?
Cu2 Cu7 Cu6 98.65(9) . 5_575 ?
Se2 Cu7 Cu6 137.10(7) . 5_575 ?
Se4 Cu7 Cu6 85.55(6) . 5_575 ?
Cu4 Cu7 Cu6 54.11(6) . 5_575 ?
Cu1 Cu7 Cu6 55.25(5) 5_575 5_575 ?
Cu8 Cu7 Cu6 56.34(6) 5_575 5_575 ?
Cu3 Cu7 H0 179.1(5) . . ?
Cu6 Cu7 H0 55.58(7) . . ?
Cu5 Cu7 H0 56.45(6) 5_575 . ?
Cu8 Cu7 H0 54.37(6) . . ?
Se6 Cu7 H0 114.40(7) . . ?
Cu2 Cu7 H0 67.07(6) . . ?
Se2 Cu7 H0 112.64(7) . . ?
Se4 Cu7 H0 113.81(7) . . ?
Cu4 Cu7 H0 66.21(6) . . ?
Cu1 Cu7 H0 68.82(6) 5_575 . ?
Cu8 Cu7 H0 34.27(4) 5_575 . ?
Cu6 Cu7 H0 31.59(5) 5_575 . ?
Cu4 Cu8 Cu7 131.5(2) . . ?
Cu4 Cu8 Cu6 123.3(2) . 5_575 ?
Cu7 Cu8 Cu6 92.49(9) . 5_575 ?
Cu4 Cu8 Cu5 122.6(2) . . ?
Cu7 Cu8 Cu5 91.55(8) . . ?
Cu6 Cu8 Cu5 81.44(9) 5_575 . ?
Cu4 Cu8 Cu2 108.6(2) . 5_575 ?
Cu7 Cu8 Cu2 100.92(8) . 5_575 ?
Cu6 Cu8 Cu2 15.68(6) 5_575 5_575 ?
Cu5 Cu8 Cu2 94.45(8) . 5_575 ?
Cu4 Cu8 Cu3 118.4(2) . . ?
Cu7 Cu8 Cu3 13.08(9) . . ?
Cu6 Cu8 Cu3 102.42(12) 5_575 . ?
Cu5 Cu8 Cu3 101.32(12) . . ?
Cu2 Cu8 Cu3 108.46(11) 5_575 . ?
Cu4 Cu8 Se6 73.1(2) . . ?
Cu7 Cu8 Se6 64.19(6) . . ?
Cu6 Cu8 Se6 155.23(9) 5_575 . ?
Cu5 Cu8 Se6 106.11(7) . . ?
Cu2 Cu8 Se6 154.43(7) 5_575 . ?
Cu3 Cu8 Se6 53.29(10) . . ?
Cu4 Cu8 Se3 64.38(19) . . ?
Cu7 Cu8 Se3 106.37(7) . . ?
Cu6 Cu8 Se3 70.56(7) 5_575 . ?
Cu5 Cu8 Se3 147.03(9) . . ?
Cu2 Cu8 Se3 55.62(5) 5_575 . ?
Cu3 Cu8 Se3 101.41(11) . . ?
Se6 Cu8 Se3 106.59(6) . . ?
Cu4 Cu8 Se1 60.59(19) . . ?
Cu7 Cu8 Se1 148.10(8) . . ?
Cu6 Cu8 Se1 102.72(8) 5_575 . ?
Cu5 Cu8 Se1 63.82(5) . . ?
Cu2 Cu8 Se1 100.93(6) 5_575 . ?
Cu3 Cu8 Se1 148.20(11) . . ?
Se6 Cu8 Se1 101.73(6) . . ?
Se3 Cu8 Se1 105.11(6) . . ?
Cu4 Cu8 Cu1 109.1(2) . . ?
Cu7 Cu8 Cu1 98.90(8) . . ?
Cu6 Cu8 Cu1 93.65(8) 5_575 . ?
Cu5 Cu8 Cu1 14.53(4) . . ?
Cu2 Cu8 Cu1 105.14(7) 5_575 . ?
Cu3 Cu8 Cu1 106.41(11) . . ?
Se6 Cu8 Cu1 97.95(6) . . ?
Se3 Cu8 Cu1 150.47(7) . . ?
Se1 Cu8 Cu1 52.82(4) . . ?
Cu4 Cu8 Cu6 147.3(2) . . ?
Cu7 Cu8 Cu6 42.66(6) . . ?
Cu6 Cu8 Cu6 88.65(8) 5_575 . ?
Cu5 Cu8 Cu6 49.00(6) . . ?
Cu2 Cu8 Cu6 103.83(8) 5_575 . ?
Cu3 Cu8 Cu6 52.55(10) . . ?
Se6 Cu8 Cu6 79.68(6) . . ?
Se3 Cu8 Cu6 143.14(7) . . ?
Se1 Cu8 Cu6 109.08(6) . . ?
Cu1 Cu8 Cu6 56.78(5) . . ?
Cu4 Cu8 Cu5 146.3(2) . 5_575 ?
Cu7 Cu8 Cu5 43.88(6) . 5_575 ?
Cu6 Cu8 Cu5 49.06(6) 5_575 5_575 ?
Cu5 Cu8 Cu5 90.40(8) . 5_575 ?
Cu2 Cu8 Cu5 57.28(6) 5_575 5_575 ?
Cu3 Cu8 Cu5 53.38(10) . 5_575 ?
Se6 Cu8 Cu5 106.59(6) . 5_575 ?
Se3 Cu8 Cu5 84.32(5) . 5_575 ?
Se1 Cu8 Cu5 146.14(7) . 5_575 ?
Cu1 Cu8 Cu5 104.40(7) . 5_575 ?
Cu6 Cu8 Cu5 59.51(5) . 5_575 ?
Cu4 Cu8 H0 172.3(2) . . ?
Cu7 Cu8 H0 56.21(6) . . ?
Cu6 Cu8 H0 52.29(7) 5_575 . ?
Cu5 Cu8 H0 52.60(6) . . ?
Cu2 Cu8 H0 67.55(6) 5_575 . ?
Cu3 Cu8 H0 69.29(11) . . ?
Se6 Cu8 H0 113.38(8) . . ?
Se3 Cu8 H0 115.83(7) . . ?
Se1 Cu8 H0 112.91(7) . . ?
Cu1 Cu8 H0 66.69(6) . . ?
Cu6 Cu8 H0 36.37(5) . . ?
Cu5 Cu8 H0 37.80(4) 5_575 . ?
C1 N1 C2 122.6(4) . . ?
C1 N1 C4 122.9(4) . . ?
C2 N1 C4 114.3(4) . . ?
C6 N2 C7 123.4(4) . . ?
C6 N2 C9 122.4(4) . . ?
C7 N2 C9 114.2(4) . . ?
C11 N3 C14 122.3(4) . . ?
C11 N3 C12 123.7(4) . . ?
C14 N3 C12 113.9(4) . . ?
C1 Se1 Cu4 107.51(13) . . ?
C1 Se1 Cu1 102.92(13) . . ?
Cu4 Se1 Cu1 80.52(6) . . ?
C1 Se1 Cu5 96.31(13) . . ?
Cu4 Se1 Cu5 65.87(6) . . ?
Cu1 Se1 Cu5 18.31(4) . . ?
C1 Se1 Cu8 103.33(13) . . ?
Cu4 Se1 Cu8 15.49(4) . . ?
Cu1 Se1 Cu8 66.47(5) . . ?
Cu5 Se1 Cu8 50.81(5) . . ?
C1 Se2 Cu2 112.65(13) 5_575 . ?
C1 Se2 Cu3 105.95(16) 5_575 . ?
Cu2 Se2 Cu3 74.79(11) . . ?
C1 Se2 Cu6 107.05(13) 5_575 . ?
Cu2 Se2 Cu6 17.63(4) . . ?
Cu3 Se2 Cu6 59.24(11) . . ?
C1 Se2 Cu7 101.65(13) 5_575 . ?
Cu2 Se2 Cu7 61.86(6) . . ?
Cu3 Se2 Cu7 15.80(9) . . ?
Cu6 Se2 Cu7 45.16(6) . . ?
C6 Se3 Cu4 106.78(14) . . ?
C6 Se3 Cu2 109.39(14) . 5_575 ?
Cu4 Se3 Cu2 74.49(6) . 5_575 ?
C6 Se3 Cu8 100.58(14) . . ?
Cu4 Se3 Cu8 16.03(4) . . ?
Cu2 Se3 Cu8 61.97(6) 5_575 . ?
C6 Se3 Cu6 105.26(14) . 5_575 ?
Cu4 Se3 Cu6 61.28(6) . 5_575 ?
Cu2 Se3 Cu6 14.92(4) 5_575 5_575 ?
Cu8 Se3 Cu6 47.70(5) . 5_575 ?
C6 Se4 Cu1 108.18(14) . 5_575 ?
C6 Se4 Cu3 106.99(17) . . ?
Cu1 Se4 Cu3 77.60(11) 5_575 . ?
C6 Se4 Cu5 103.86(14) . 5_575 ?
Cu1 Se4 Cu5 19.03(4) 5_575 5_575 ?
Cu3 Se4 Cu5 60.45(11) . 5_575 ?
C6 Se4 Cu7 102.37(14) . . ?
Cu1 Se4 Cu7 64.39(5) 5_575 . ?
Cu3 Se4 Cu7 15.57(9) . . ?
Cu5 Se4 Cu7 46.22(5) 5_575 . ?
C11 Se5 Cu2 112.75(14) . . ?
C11 Se5 Cu1 97.06(13) . . ?
Cu2 Se5 Cu1 76.83(6) . . ?
C11 Se5 Cu6 100.79(14) . . ?
Cu2 Se5 Cu6 16.91(4) . . ?
Cu1 Se5 Cu6 65.31(5) . . ?
C11 Se5 Cu5 95.01(13) . . ?
Cu2 Se5 Cu5 62.12(5) . . ?
Cu1 Se5 Cu5 16.85(4) . . ?
Cu6 Se5 Cu5 49.12(5) . . ?
C11 Se6 Cu3 115.74(17) . . ?
C11 Se6 Cu4 96.06(13) . . ?
Cu3 Se6 Cu4 77.25(12) . . ?
C11 Se6 Cu7 106.60(14) . . ?
Cu3 Se6 Cu7 16.13(9) . . ?
Cu4 Se6 Cu7 63.83(6) . . ?
C11 Se6 Cu8 94.67(13) . . ?
Cu3 Se6 Cu8 63.23(12) . . ?
Cu4 Se6 Cu8 16.27(4) . . ?
Cu7 Se6 Cu8 48.69(5) . . ?

_refine_diff_density_max         2.305
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.124




#===END
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
