#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033911
loop_
_publ_author_name
'Dhayal, Rajendra S.'
'Liao, Jian-Hong'
'Hou, Hsing-Nan'
'Ervilita, Ria'
'Liao, Ping-Kuei'
'Liu, C. W.'
_publ_section_title
;
 Copper(i) diselenocarbamate clusters: synthesis, structures and
 single-source precursors for Cu and Se composite materials.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5898
_journal_page_last               5908
_journal_paper_doi               10.1039/c4dt03810j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H85 Cu8 F6 N6 P Se12'
_chemical_formula_weight         2274.96
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc13tk6p
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.5076(11)
_cell_length_b                   15.5076(11)
_cell_length_c                   18.5340(15)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.20
_cell_volume                     3860.0(5)
_computing_cell_refinement       'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT (Bruker APEX2 v2014.11-0)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13863
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.982
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_min         1.516
_exptl_absorpt_coefficient_mu    7.882
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0645P)²+6.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1566
_reflns_number_total             2277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03810j2.cif
_cod_data_source_block           2H
_cod_depositor_comments
'Adding full bibliography for 7033910--7033914.cif.'
_cod_original_cell_volume        3860.0(6)
_cod_database_code               7033911
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.331
_shelx_estimated_absorpt_t_max   0.608
#END Tags that were not found in dictionaries
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'
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 . .
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
