#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:52:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179397 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/94/4329446.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_4329446
loop_
_publ_author_name
'Ping-Kuei Liao'
'Ching-Shiang Fang'
'Alison J. Edwards'
'Samia Kahlal'
'Jean-Yves Saillard'
'C. W. Liu'
_publ_contact_author_address
; 
 Bragg Institute 
 Australian Nuclear Science and Technology Organization
 Locked Bag 2001 
 Kirrawee, N.S.W. 22342
 Australia 
;
_publ_contact_author_email       alison.edwards@ansto.gov.au
_publ_contact_author_fax         '+61 2 97173607'
_publ_contact_author_name        'Alison Edwards'
_publ_contact_author_phone       '+61 2 97177247'
_publ_section_title
;
 Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride
 Removal and Neutron Diffraction Analysis of
 [Cu7(H){S2C(aza-15-crown-5)}6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6577
_journal_page_last               6591
_journal_paper_doi               10.1021/ic300135w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C43 H86 Cl3 Cu8 F6 N6 P S12'
_chemical_formula_weight         1831.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   15.2054(4)
_cell_length_b                   15.2054(4)
_cell_length_c                   37.4914(9)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.25
_cell_volume                     7506.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            43877
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.860
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0987P)²+15.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                4243
_reflns_number_total             4941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300135w_si_002_1.cif
_cod_data_source_block           1H
_cod_database_code               4329446
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.6667 0.3333 0.20151(3) 0.0338(2) Uani 1 3 d S
Cu2 Cu 0.75966(5) 0.45461(5) 0.148618(15) 0.03581(19) Uani 1 1 d .
Cu3 Cu 0.6667 0.3333 0.08251(3) 0.0363(3) Uani 1 3 d S
Cu4 Cu 0.84222(4) 0.37530(4) 0.106496(15) 0.03404(19) Uani 1 1 d .
Cl1 Cl 0.21404(18) 0.6420(2) 0.04258(7) 0.0982(7) Uani 1 1 d .
S1 S 0.71090(9) 0.50015(9) 0.20302(3) 0.0336(3) Uani 1 1 d .
S2 S 0.91985(9) 0.47253(9) 0.15512(3) 0.0340(3) Uani 1 1 d .
S3 S 0.78942(9) 0.58940(8) 0.10968(3) 0.0343(3) Uani 1 1 d .
S4 S 0.82342(9) 0.45367(9) 0.05771(3) 0.0346(3) Uani 1 1 d .
P1 P 0.3333 0.6667 0.2500 0.0377(7) Uani 1 6 d S
P2 P 1.0000 1.0000 0.0000 0.0374(7) Uani 1 6 d S
F1 F 0.3341(5) 0.7526(5) 0.2712(2) 0.153(3) Uani 1 1 d .
F2 F 0.9083(6) 0.9203(6) 0.0207(3) 0.198(5) Uani 1 1 d .
N1 N 0.6130(3) 0.6030(3) 0.19948(10) 0.0352(8) Uani 1 1 d .
N2 N 0.9229(3) 0.6548(3) 0.05713(11) 0.0376(9) Uani 1 1 d .
C1 C 0.6166(3) 0.5231(3) 0.18715(12) 0.0309(9) Uani 1 1 d .
C2 C 0.6822(4) 0.6707(4) 0.22725(13) 0.0424(11) Uani 1 1 d .
H2A H 0.6948 0.7397 0.2233 0.051 Uiso 1 1 calc R
H2B H 0.7473 0.6723 0.2255 0.051 Uiso 1 1 calc R
C3 C 0.6383(5) 0.6357(5) 0.26460(14) 0.0536(14) Uani 1 1 d .
H3A H 0.5704 0.6280 0.2658 0.064 Uiso 1 1 calc R
H3B H 0.6318 0.5695 0.2696 0.064 Uiso 1 1 calc R
C4 C 0.7066(7) 0.7123(5) 0.29254(17) 0.074(2) Uani 1 1 d .
H4A H 0.6774 0.6891 0.3160 0.111 Uiso 1 1 calc R
H4B H 0.7124 0.7777 0.2877 0.111 Uiso 1 1 calc R
H4C H 0.7734 0.7189 0.2917 0.111 Uiso 1 1 calc R
C5 C 0.5410(4) 0.6334(4) 0.18609(14) 0.0402(11) Uani 1 1 d .
H5A H 0.5249 0.6670 0.2052 0.048 Uiso 1 1 calc R
H5B H 0.4778 0.5727 0.1789 0.048 Uiso 1 1 calc R
C6 C 0.5848(5) 0.7049(5) 0.15453(16) 0.0522(14) Uani 1 1 d .
H6A H 0.6018 0.6717 0.1355 0.063 Uiso 1 1 calc R
H6B H 0.6474 0.7661 0.1618 0.063 Uiso 1 1 calc R
C7 C 0.5093(6) 0.7345(7) 0.1406(2) 0.080(2) Uani 1 1 d .
H7A H 0.5386 0.7798 0.1204 0.120 Uiso 1 1 calc R
H7B H 0.4936 0.7685 0.1593 0.120 Uiso 1 1 calc R
H7C H 0.4476 0.6739 0.1332 0.120 Uiso 1 1 calc R
C8 C 0.8514(3) 0.5731(3) 0.07341(12) 0.0321(9) Uani 1 1 d .
C9 C 0.9762(4) 0.6495(4) 0.02514(14) 0.0473(13) Uani 1 1 d .
H9A H 0.9810 0.5877 0.0262 0.057 Uiso 1 1 calc R
H9B H 1.0454 0.7079 0.0249 0.057 Uiso 1 1 calc R
C10 C 0.9223(5) 0.6493(5) -0.00915(16) 0.0578(15) Uani 1 1 d .
H10A H 0.8552 0.5879 -0.0100 0.069 Uiso 1 1 calc R
H10B H 0.9127 0.7084 -0.0095 0.069 Uiso 1 1 calc R
C11 C 0.9838(8) 0.6523(8) -0.0415(2) 0.092(3) Uani 1 1 d .
H11A H 0.9482 0.6518 -0.0631 0.138 Uiso 1 1 calc R
H11B H 0.9927 0.5935 -0.0413 0.138 Uiso 1 1 calc R
H11C H 1.0497 0.7137 -0.0409 0.138 Uiso 1 1 calc R
C12 C 0.9551(4) 0.7587(4) 0.06980(15) 0.0443(12) Uani 1 1 d .
H12A H 0.8972 0.7599 0.0807 0.053 Uiso 1 1 calc R
H12B H 0.9783 0.8055 0.0495 0.053 Uiso 1 1 calc R
C13 C 1.0401(5) 0.7934(5) 0.0968(2) 0.0652(18) Uani 1 1 d .
H13A H 1.0171 0.7466 0.1172 0.078 Uiso 1 1 calc R
H13B H 1.0983 0.7925 0.0860 0.078 Uiso 1 1 calc R
C14 C 1.0721(7) 0.8987(6) 0.1096(3) 0.095(3) Uani 1 1 d .
H14A H 1.1264 0.9197 0.1269 0.143 Uiso 1 1 calc R
H14B H 1.0147 0.8993 0.1207 0.143 Uiso 1 1 calc R
H14C H 1.0959 0.9452 0.0896 0.143 Uiso 1 1 calc R
C15 C 0.3333 0.6667 0.0284(3) 0.071(3) Uani 1 3 d S
H15A H 0.3333 0.6667 0.0020 0.085 Uiso 1 3 calc SR
H0 H 0.6667 0.3333 0.136(3) 0.08(4) Uiso 1 3 d S
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'
S S 0.1246 0.1234 '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'
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
S1 Cu1 S1 119.940(3) 2_655 .
S1 Cu1 S1 119.936(3) 2_655 3_665
S1 Cu1 S1 119.940(4) . 3_665
S1 Cu1 Cu2 58.29(3) 2_655 2_655
S1 Cu1 Cu2 89.61(4) . 2_655
S1 Cu1 Cu2 126.11(5) 3_665 2_655
S1 Cu1 Cu2 126.11(5) 2_655 .
S1 Cu1 Cu2 58.30(3) . .
S1 Cu1 Cu2 89.61(4) 3_665 .
Cu2 Cu1 Cu2 67.85(3) 2_655 .
S1 Cu1 Cu2 89.61(4) 2_655 3_665
S1 Cu1 Cu2 126.12(5) . 3_665
S1 Cu1 Cu2 58.29(3) 3_665 3_665
Cu2 Cu1 Cu2 67.85(3) 2_655 3_665
Cu2 Cu1 Cu2 67.85(3) . 3_665
S2 Cu2 S3 103.16(5) . .
S2 Cu2 S1 109.61(5) . .
S3 Cu2 S1 103.19(5) . .
S2 Cu2 Cu1 99.79(3) . .
S3 Cu2 Cu1 152.50(4) . .
S1 Cu2 Cu1 54.21(3) . .
S2 Cu2 Cu4 53.80(3) . .
S3 Cu2 Cu4 95.59(4) . .
S1 Cu2 Cu4 157.87(4) . .
Cu1 Cu2 Cu4 110.22(3) . .
S2 Cu2 Cu4 148.34(4) . 2_655
S3 Cu2 Cu4 52.81(3) . 2_655
S1 Cu2 Cu4 97.12(4) . 2_655
Cu1 Cu2 Cu4 109.71(3) . 2_655
Cu4 Cu2 Cu4 103.58(3) . 2_655
S2 Cu2 Cu2 142.56(4) . 2_655
S3 Cu2 Cu2 109.44(4) . 2_655
S1 Cu2 Cu2 80.63(3) . 2_655
Cu1 Cu2 Cu2 56.076(16) . 2_655
Cu4 Cu2 Cu2 104.21(2) . 2_655
Cu4 Cu2 Cu2 56.78(2) 2_655 2_655
S2 Cu2 Cu2 83.02(4) . 3_665
S3 Cu2 Cu2 141.67(3) . 3_665
S1 Cu2 Cu2 110.26(3) . 3_665
Cu1 Cu2 Cu2 56.076(16) . 3_665
Cu4 Cu2 Cu2 57.32(2) . 3_665
Cu4 Cu2 Cu2 103.79(2) 2_655 3_665
Cu2 Cu2 Cu2 60.0 2_655 3_665
S2 Cu2 Cu3 107.70(4) . .
S3 Cu2 Cu3 81.35(3) . .
S1 Cu2 Cu3 140.12(4) . .
Cu1 Cu2 Cu3 105.89(3) . .
Cu4 Cu2 Cu3 53.942(17) . .
Cu4 Cu2 Cu3 53.810(17) 2_655 .
Cu2 Cu2 Cu3 61.044(13) 2_655 .
Cu2 Cu2 Cu3 61.045(13) 3_665 .
S2 Cu2 H0 113.71(5) . .
S3 Cu2 H0 117(3) . .
S1 Cu2 H0 110(3) . .
Cu1 Cu2 H0 66(4) . .
Cu4 Cu2 H0 71(2) . .
Cu4 Cu2 H0 70(2) 2_655 .
Cu2 Cu2 H0 33.7(17) 2_655 .
Cu2 Cu2 H0 33.7(17) 3_665 .
Cu3 Cu2 H0 40(4) . .
S4 Cu3 S4 105.41(4) 2_655 .
S4 Cu3 S4 105.41(4) 2_655 3_665
S4 Cu3 S4 105.41(4) . 3_665
S4 Cu3 Cu4 54.82(3) 2_655 2_655
S4 Cu3 Cu4 94.52(3) . 2_655
S4 Cu3 Cu4 155.69(3) 3_665 2_655
S4 Cu3 Cu4 155.68(3) 2_655 .
S4 Cu3 Cu4 54.82(3) . .
S4 Cu3 Cu4 94.52(3) 3_665 .
Cu4 Cu3 Cu4 108.49(3) 2_655 .
S4 Cu3 Cu4 94.52(3) 2_655 3_665
S4 Cu3 Cu4 155.68(3) . 3_665
S4 Cu3 Cu4 54.82(3) 3_665 3_665
Cu4 Cu3 Cu4 108.50(3) 2_655 3_665
Cu4 Cu3 Cu4 108.49(3) . 3_665
S4 Cu3 Cu2 82.24(3) 2_655 2_655
S4 Cu3 Cu2 138.76(4) . 2_655
S4 Cu3 Cu2 111.48(4) 3_665 2_655
Cu4 Cu3 Cu2 56.35(2) 2_655 2_655
Cu4 Cu3 Cu2 103.56(4) . 2_655
Cu4 Cu3 Cu2 56.73(2) 3_665 2_655
S4 Cu3 Cu2 111.48(4) 2_655 .
S4 Cu3 Cu2 82.24(3) . .
S4 Cu3 Cu2 138.76(4) 3_665 .
Cu4 Cu3 Cu2 56.73(2) 2_655 .
Cu4 Cu3 Cu2 56.35(2) . .
Cu4 Cu3 Cu2 103.56(4) 3_665 .
Cu2 Cu3 Cu2 57.91(3) 2_655 .
S4 Cu3 Cu2 138.76(4) 2_655 3_665
S4 Cu3 Cu2 111.48(4) . 3_665
S4 Cu3 Cu2 82.24(3) 3_665 3_665
Cu4 Cu3 Cu2 103.56(4) 2_655 3_665
Cu4 Cu3 Cu2 56.73(2) . 3_665
Cu4 Cu3 Cu2 56.34(2) 3_665 3_665
Cu2 Cu3 Cu2 57.91(3) 2_655 3_665
Cu2 Cu3 Cu2 57.91(3) . 3_665
S4 Cu3 H0 113.28(4) 2_655 .
S4 Cu3 H0 113.28(4) . .
S4 Cu3 H0 113.28(4) 3_665 .
Cu4 Cu3 H0 69.57(3) 2_655 .
Cu4 Cu3 H0 69.57(3) . .
Cu4 Cu3 H0 69.57(3) 3_665 .
Cu2 Cu3 H0 33.988(16) 2_655 .
Cu2 Cu3 H0 33.988(16) . .
Cu2 Cu3 H0 33.990(16) 3_665 .
S3 Cu4 S2 116.55(5) 3_665 .
S3 Cu4 S4 125.64(5) 3_665 .
S2 Cu4 S4 117.67(5) . .
S3 Cu4 Cu3 93.38(4) 3_665 .
S2 Cu4 Cu3 125.34(4) . .
S4 Cu4 Cu3 57.57(4) . .
S3 Cu4 Cu2 122.44(4) 3_665 .
S2 Cu4 Cu2 55.69(3) . .
S4 Cu4 Cu2 91.63(4) . .
Cu3 Cu4 Cu2 69.71(3) . .
S3 Cu4 Cu2 56.74(3) 3_665 3_665
S2 Cu4 Cu2 89.36(4) . 3_665
S4 Cu4 Cu2 126.93(4) . 3_665
Cu3 Cu4 Cu2 69.46(3) . 3_665
Cu2 Cu4 Cu2 65.89(3) . 3_665
C1 S1 Cu1 113.61(16) . .
C1 S1 Cu2 99.93(15) . .
Cu1 S1 Cu2 67.50(4) . .
C1 S2 Cu4 103.06(15) 3_665 .
C1 S2 Cu2 105.84(16) 3_665 .
Cu4 S2 Cu2 70.51(4) . .
C8 S3 Cu4 107.32(16) . 2_655
C8 S3 Cu2 103.94(15) . .
Cu4 S3 Cu2 70.45(4) 2_655 .
C8 S4 Cu4 104.13(15) . .
C8 S4 Cu3 107.53(16) . .
Cu4 S4 Cu3 67.61(4) . .
F1 P1 F1 84.1(6) 2_665 4_665
F1 P1 F1 95.3(5) 2_665 .
F1 P1 F1 85.2(6) 4_665 .
F1 P1 F1 95.3(5) 2_665 3_565
F1 P1 F1 179.3(5) 4_665 3_565
F1 P1 F1 95.3(5) . 3_565
F1 P1 F1 179.3(5) 2_665 5
F1 P1 F1 95.3(5) 4_665 5
F1 P1 F1 84.1(6) . 5
F1 P1 F1 85.2(6) 3_565 5
F1 P1 F1 85.2(6) 2_665 6_565
F1 P1 F1 95.3(5) 4_665 6_565
F1 P1 F1 179.3(5) . 6_565
F1 P1 F1 84.1(6) 3_565 6_565
F1 P1 F1 95.3(5) 5 6_565
F2 P2 F2 96.4(6) 3_675 .
F2 P2 F2 83.6(6) 3_675 8_565
F2 P2 F2 83.6(6) . 8_565
F2 P2 F2 96.4(6) 3_675 2_765
F2 P2 F2 96.4(6) . 2_765
F2 P2 F2 179.991(2) 8_565 2_765
F2 P2 F2 83.6(6) 3_675 7_775
F2 P2 F2 179.995(2) . 7_775
F2 P2 F2 96.4(6) 8_565 7_775
F2 P2 F2 83.6(6) 2_765 7_775
F2 P2 F2 179.995(2) 3_675 9_655
F2 P2 F2 83.6(6) . 9_655
F2 P2 F2 96.4(6) 8_565 9_655
F2 P2 F2 83.6(6) 2_765 9_655
F2 P2 F2 96.4(6) 7_775 9_655
C1 N1 C2 123.0(4) . .
C1 N1 C5 123.1(4) . .
C2 N1 C5 113.9(4) . .
C8 N2 C9 122.7(4) . .
C8 N2 C12 122.3(4) . .
C9 N2 C12 115.0(4) . .
N1 C1 S1 118.7(3) . .
N1 C1 S2 118.1(4) . 2_655
S1 C1 S2 123.3(3) . 2_655
N1 C2 C3 111.7(5) . .
N1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 110.6(5) . .
C4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C2 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 111.2(4) . .
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 . .
C5 C6 C7 110.7(5) . .
C5 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C7 C6 H6B 109.5 . .
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 . .
N2 C8 S3 118.4(4) . .
N2 C8 S4 118.7(4) . .
S3 C8 S4 122.9(3) . .
N2 C9 C10 112.2(4) . .
N2 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N2 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 110.7(6) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 C13 110.9(5) . .
N2 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 110.5(5) . .
C14 C13 H13A 109.5 . .
C12 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Cl1 C15 Cl1 111.1(4) 3_565 .
Cl1 C15 Cl1 111.1(4) 3_565 2_665
Cl1 C15 Cl1 111.1(4) . 2_665
Cl1 C15 H15A 107.8 3_565 .
Cl1 C15 H15A 107.8 . .
Cl1 C15 H15A 107.8 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2767(12) 2_655
Cu1 S1 2.2768(11) .
Cu1 S1 2.2768(11) 3_665
Cu1 Cu2 2.5931(9) 2_655
Cu1 Cu2 2.5931(9) .
Cu1 Cu2 2.5932(9) 3_665
Cu2 S2 2.3244(13) .
Cu2 S3 2.3683(13) .
Cu2 S1 2.3880(12) .
Cu2 Cu4 2.6529(8) .
Cu2 Cu4 2.6690(8) 2_655
Cu2 Cu2 2.8944(11) 2_655
Cu2 Cu2 2.8945(11) 3_665
Cu2 Cu3 2.9893(11) .
Cu2 H0 1.74(3) .
Cu3 S4 2.3519(12) 2_655
Cu3 S4 2.3520(12) .
Cu3 S4 2.3520(12) 3_665
Cu3 Cu4 2.5763(7) 2_655
Cu3 Cu4 2.5765(7) .
Cu3 Cu4 2.5765(7) 3_665
Cu3 Cu2 2.9893(11) 2_655
Cu3 Cu2 2.9893(11) 3_665
Cu3 H0 1.99(12) .
Cu4 S3 2.2564(13) 3_665
Cu4 S2 2.2709(13) .
Cu4 S4 2.2776(13) .
Cu4 Cu2 2.6692(8) 3_665
Cl1 C15 1.742(4) .
S1 C1 1.741(5) .
S2 C1 1.745(5) 3_665
S3 C8 1.742(5) .
S3 Cu4 2.2563(13) 2_655
S4 C8 1.747(5) .
P1 F1 1.525(5) 2_665
P1 F1 1.525(5) 4_665
P1 F1 1.525(5) .
P1 F1 1.525(5) 3_565
P1 F1 1.525(5) 5
P1 F1 1.525(5) 6_565
P2 F2 1.524(6) 3_675
P2 F2 1.524(6) .
P2 F2 1.524(6) 8_565
P2 F2 1.524(6) 2_765
P2 F2 1.524(6) 7_775
P2 F2 1.525(6) 9_655
N1 C1 1.326(6) .
N1 C2 1.472(6) .
N1 C5 1.473(6) .
N2 C8 1.322(6) .
N2 C9 1.473(7) .
N2 C12 1.478(7) .
C1 S2 1.745(5) 2_655
C2 C3 1.528(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.524(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.518(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 C7 1.519(9) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C9 C10 1.523(8) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 C11 1.518(9) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 C13 1.515(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 C14 1.500(10) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 Cl1 1.742(4) 3_565
C15 Cl1 1.742(4) 2_665
C15 H15A 0.9900 .
