#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302077.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_4302077
loop_
_publ_author_name
'Ping-Kuei Liao'
'Bijay Sarkar'
'Hao-Wei Chang'
'Ju-Chun Wang'
'C. W. Liu'
_publ_section_title
;
Facile Entrapment of a Hydride inside the Tetracapped Tetrahedral CuI8 Cage
Inscribed in a S12 Icosahedral Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4089
_journal_page_last               4097
_journal_paper_doi               10.1021/ic802288p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C27 H64 Cu8 F6 O12 P7 S12'
_chemical_formula_weight         1804.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            12
_cell_length_a                   17.3818(16)
_cell_length_b                   17.3818(16)
_cell_length_c                   71.534(7)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.34
_cell_volume                     18717(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      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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            22580
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.3307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+125.5720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2741
_reflns_number_total             5176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802288p_si_002_2.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4302077
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+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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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+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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20081(11) 0.50534(11) 0.07820(3) 0.0514(4) Uani 0.55 1 d P . 1
Cu2 Cu 0.34930(9) 0.58182(11) 0.09916(2) 0.0573(4) Uani 0.55 1 d P . 1
Cu3 Cu 0.3333 0.6667 0.12948(3) 0.0604(6) Uani 0.55 3 d SP . 1
Cu4 Cu 0.3333 0.6667 0.06185(7) 0.0809(12) Uani 0.55 3 d SP . 1
Cu5 Cu 0.17968(15) 0.64581(12) 0.10313(3) 0.0633(5) Uani 0.45 1 d P . 2
Cu6 Cu 0.2363(2) 0.5513(2) 0.08190(4) 0.0828(8) Uani 0.45 1 d P . 2
Cu7 Cu 0.3333 0.6667 0.05296(5) 0.0495(9) Uani 0.45 3 d SP . 2
Cu8 Cu 0.3333 0.6667 0.11488(7) 0.0802(10) Uani 0.45 3 d SP . 2
S1 S 0.10295(9) 0.55527(10) 0.07957(2) 0.0540(3) Uani 1 1 d . . .
S2 S 0.26978(9) 0.51786(10) 0.051247(19) 0.0528(3) Uani 1 1 d . . .
S3 S 0.21407(11) 0.43388(10) 0.10247(2) 0.0623(4) Uani 1 1 d . . .
S4 S 0.41659(11) 0.60481(12) 0.12987(2) 0.0678(4) Uani 1 1 d . . .
P1 P 0.15253(11) 0.45811(11) 0.12382(2) 0.0625(4) Uani 1 1 d . . .
P2 P 0.37695(10) 0.50473(10) 0.05546(2) 0.0502(4) Uani 1 1 d . . .
O1 O 0.4487(3) 0.5565(3) 0.03995(5) 0.0614(10) Uani 1 1 d . . .
O2 O 0.3432(3) 0.4035(3) 0.05257(6) 0.0694(11) Uani 1 1 d . . .
O3 O 0.1524(5) 0.4082(4) 0.14150(8) 0.111(2) Uani 1 1 d . . .
O4 O 0.0513(4) 0.4180(4) 0.11996(10) 0.129(2) Uani 1 1 d . . .
C1 C 0.4267(5) 0.5541(6) 0.02020(8) 0.085(2) Uani 1 1 d . . .
H1A H 0.3873 0.5780 0.0185 0.102 Uiso 1 1 calc R . .
H1B H 0.3969 0.4934 0.0157 0.102 Uiso 1 1 calc R . .
C2 C 0.5098(6) 0.6079(7) 0.00984(12) 0.124(4) Uani 1 1 d . . .
H2A H 0.4969 0.6256 -0.0019 0.185 Uiso 1 1 calc R . .
H2B H 0.5382 0.5734 0.0077 0.185 Uiso 1 1 calc R . .
H2C H 0.5485 0.6598 0.0170 0.185 Uiso 1 1 calc R . .
C3 C 0.3998(7) 0.3648(6) 0.05476(18) 0.151(5) Uani 1 1 d . . .
H3A H 0.4610 0.4108 0.0527 0.181 Uiso 1 1 calc R . .
H3B H 0.3952 0.3444 0.0676 0.181 Uiso 1 1 calc R . .
C4 C 0.3803(8) 0.2957(7) 0.04304(18) 0.150(5) Uani 1 1 d . . .
H4A H 0.4340 0.2958 0.0398 0.225 Uiso 1 1 calc R . .
H4B H 0.3531 0.3018 0.0319 0.225 Uiso 1 1 calc R . .
H4C H 0.3402 0.2408 0.0491 0.225 Uiso 1 1 calc R . .
C5 C 0.2198(6) 0.4054(9) 0.14916(13) 0.143(5) Uani 1 1 d . . .
H5A H 0.2589 0.4634 0.1545 0.171 Uiso 1 1 calc R . .
H5B H 0.2525 0.3970 0.1391 0.171 Uiso 1 1 calc R . .
C6 C 0.2042(7) 0.3409(6) 0.16321(12) 0.115(3) Uani 1 1 d . . .
H6A H 0.2584 0.3581 0.1699 0.173 Uiso 1 1 calc R . .
H6B H 0.1838 0.2841 0.1575 0.173 Uiso 1 1 calc R . .
H6C H 0.1599 0.3372 0.1718 0.173 Uiso 1 1 calc R . .
C7 C -0.0075(6) 0.3418(6) 0.11208(13) 0.112(3) Uani 1 1 d . . .
H7A H -0.0038 0.2934 0.1179 0.134 Uiso 1 1 calc R . .
H7B H 0.0065 0.3430 0.0989 0.134 Uiso 1 1 calc R . .
C8 C -0.0979(6) 0.3263(7) 0.1140(2) 0.203(8) Uani 1 1 d . . .
H8A H -0.1395 0.2671 0.1100 0.305 Uiso 1 1 calc R . .
H8B H -0.1046 0.3683 0.1065 0.305 Uiso 1 1 calc R . .
H8C H -0.1090 0.3334 0.1269 0.305 Uiso 1 1 calc R . .
H0 H 0.3333 0.6667 0.0909(10) 0.040 Uiso 1 3 d S . .
C10 C -0.2410(13) 0.3849(12) 0.0832(5) 0.333(14) Uiso 1 1 d . . .
H10A H -0.1793 0.4158 0.0830 0.399 Uiso 1 1 calc R . .
P3 P 0.3333 0.6667 -0.02336(7) 0.141(2) Uani 1 3 d S . .
F1 F 0.3080(10) 0.5849(9) -0.01195(16) 0.331(8) Uani 1 1 d . . .
F2 F 0.3924(7) 0.6491(9) -0.03467(17) 0.274(6) Uani 1 1 d . . .
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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
S3 Cu1 S2 122.21(11) . . ?
S3 Cu1 S1 119.35(10) . . ?
S2 Cu1 S1 118.12(10) . . ?
S3 Cu1 Cu2 59.80(7) . . ?
S2 Cu1 Cu2 95.61(8) . . ?
S1 Cu1 Cu2 120.34(8) . . ?
S3 Cu1 Cu2 93.37(8) . 3_565 ?
S2 Cu1 Cu2 122.22(8) . 3_565 ?
S1 Cu1 Cu2 57.85(6) . 3_565 ?
Cu2 Cu1 Cu2 62.60(8) . 3_565 ?
S3 Cu1 Cu4 128.04(10) . . ?
S2 Cu1 Cu4 54.20(9) . . ?
S1 Cu1 Cu4 91.90(7) . . ?
Cu2 Cu1 Cu4 68.78(9) . . ?
Cu2 Cu1 Cu4 68.05(9) 3_565 . ?
S4 Cu2 S1 103.18(8) . 2_665 ?
S4 Cu2 S3 102.32(8) . . ?
S1 Cu2 S3 102.02(8) 2_665 . ?
S4 Cu2 Cu1 148.21(9) . . ?
S1 Cu2 Cu1 99.16(7) 2_665 . ?
S3 Cu2 Cu1 50.47(6) . . ?
S4 Cu2 Cu3 50.12(6) . . ?
S1 Cu2 Cu3 148.31(7) 2_665 . ?
S3 Cu2 Cu3 100.70(6) . . ?
Cu1 Cu2 Cu3 112.34(7) . . ?
S4 Cu2 Cu1 100.46(8) . 2_665 ?
S1 Cu2 Cu1 51.22(6) 2_665 2_665 ?
S3 Cu2 Cu1 148.45(8) . 2_665 ?
Cu1 Cu2 Cu1 111.17(10) . 2_665 ?
Cu3 Cu2 Cu1 110.65(7) . 2_665 ?
S4 Cu2 Cu2 85.28(7) . 2_665 ?
S1 Cu2 Cu2 108.88(8) 2_665 2_665 ?
S3 Cu2 Cu2 145.58(8) . 2_665 ?
Cu1 Cu2 Cu2 108.55(6) . 2_665 ?
Cu3 Cu2 Cu2 58.62(4) . 2_665 ?
Cu1 Cu2 Cu2 57.75(7) 2_665 2_665 ?
S4 Cu2 Cu2 108.63(6) . 3_565 ?
S1 Cu2 Cu2 144.68(5) 2_665 3_565 ?
S3 Cu2 Cu2 85.99(8) . 3_565 ?
Cu1 Cu2 Cu2 59.64(7) . 3_565 ?
Cu3 Cu2 Cu2 58.62(4) . 3_565 ?
Cu1 Cu2 Cu2 107.01(6) 2_665 3_565 ?
Cu2 Cu2 Cu2 60.0 2_665 3_565 ?
S4 Cu2 H0 116(2) . . ?
S1 Cu2 H0 115.1(19) 2_665 . ?
S3 Cu2 H0 116.25(17) . . ?
Cu1 Cu2 H0 73.0(12) . . ?
Cu3 Cu2 H0 73(2) . . ?
Cu1 Cu2 H0 71.5(11) 2_665 . ?
Cu2 Cu2 H0 35.5(12) 2_665 . ?
Cu2 Cu2 H0 35.5(12) 3_565 . ?
S4 Cu3 S4 119.984(4) 2_665 3_565 ?
S4 Cu3 S4 119.983(4) 2_665 . ?
S4 Cu3 S4 119.983(4) 3_565 . ?
S4 Cu3 Cu2 92.76(7) 2_665 3_565 ?
S4 Cu3 Cu2 58.12(6) 3_565 3_565 ?
S4 Cu3 Cu2 120.73(10) . 3_565 ?
S4 Cu3 Cu2 58.12(6) 2_665 2_665 ?
S4 Cu3 Cu2 120.73(10) 3_565 2_665 ?
S4 Cu3 Cu2 92.76(7) . 2_665 ?
Cu2 Cu3 Cu2 62.75(8) 3_565 2_665 ?
S4 Cu3 Cu2 120.73(10) 2_665 . ?
S4 Cu3 Cu2 92.76(7) 3_565 . ?
S4 Cu3 Cu2 58.12(6) . . ?
Cu2 Cu3 Cu2 62.75(8) 3_565 . ?
Cu2 Cu3 Cu2 62.75(8) 2_665 . ?
S2 Cu4 S2 110.29(11) 3_565 . ?
S2 Cu4 S2 110.29(11) 3_565 2_665 ?
S2 Cu4 S2 110.29(11) . 2_665 ?
S2 Cu4 Cu1 49.46(5) 3_565 3_565 ?
S2 Cu4 Cu1 147.19(6) . 3_565 ?
S2 Cu4 Cu1 101.78(6) 2_665 3_565 ?
S2 Cu4 Cu1 101.78(6) 3_565 . ?
S2 Cu4 Cu1 49.46(5) . . ?
S2 Cu4 Cu1 147.19(6) 2_665 . ?
Cu1 Cu4 Cu1 104.24(11) 3_565 . ?
S2 Cu4 Cu1 147.19(6) 3_565 2_665 ?
S2 Cu4 Cu1 101.78(6) . 2_665 ?
S2 Cu4 Cu1 49.46(5) 2_665 2_665 ?
Cu1 Cu4 Cu1 104.24(11) 3_565 2_665 ?
Cu1 Cu4 Cu1 104.24(11) . 2_665 ?
S2 Cu4 H0 108.64(11) 3_565 . ?
S2 Cu4 H0 108.64(11) . . ?
S2 Cu4 H0 108.64(11) 2_665 . ?
Cu1 Cu4 H0 65.70(9) 3_565 . ?
Cu1 Cu4 H0 65.70(9) . . ?
Cu1 Cu4 H0 65.70(9) 2_665 . ?
S3 Cu5 S1 121.13(10) 3_565 . ?
S3 Cu5 S4 119.95(10) 3_565 3_565 ?
S1 Cu5 S4 117.62(10) . 3_565 ?
S3 Cu5 Cu8 96.72(8) 3_565 . ?
S1 Cu5 Cu8 122.82(12) . . ?
S4 Cu5 Cu8 59.23(11) 3_565 . ?
S3 Cu5 Cu6 57.65(9) 3_565 3_565 ?
S1 Cu5 Cu6 95.59(10) . 3_565 ?
S4 Cu5 Cu6 127.40(12) 3_565 3_565 ?
Cu8 Cu5 Cu6 68.68(11) . 3_565 ?
S3 Cu5 Cu6 130.27(12) 3_565 . ?
S1 Cu5 Cu6 55.23(9) . . ?
S4 Cu5 Cu6 92.99(10) 3_565 . ?
Cu8 Cu5 Cu6 67.67(11) . . ?
Cu6 Cu5 Cu6 72.89(14) 3_565 . ?
S1 Cu6 S3 109.12(12) . . ?
S1 Cu6 S2 107.57(12) . . ?
S3 Cu6 S2 108.05(12) . . ?
S1 Cu6 Cu5 149.23(12) . 2_665 ?
S3 Cu6 Cu5 50.30(8) . 2_665 ?
S2 Cu6 Cu5 101.36(10) . 2_665 ?
S1 Cu6 Cu5 51.13(7) . . ?
S3 Cu6 Cu5 102.51(11) . . ?
S2 Cu6 Cu5 147.75(12) . . ?
Cu5 Cu6 Cu5 105.99(13) 2_665 . ?
S1 Cu6 Cu7 100.16(9) . . ?
S3 Cu6 Cu7 148.70(11) . . ?
S2 Cu6 Cu7 50.68(7) . . ?
Cu5 Cu6 Cu7 106.23(11) 2_665 . ?
Cu5 Cu6 Cu7 104.39(10) . . ?
S1 Cu6 Cu8 105.52(10) . . ?
S3 Cu6 Cu8 83.30(10) . . ?
S2 Cu6 Cu8 138.65(13) . . ?
Cu5 Cu6 Cu8 55.02(7) 2_665 . ?
Cu5 Cu6 Cu8 54.45(7) . . ?
Cu7 Cu6 Cu8 99.61(12) . . ?
S1 Cu6 H0 110.26(16) . . ?
S3 Cu6 H0 111.0(17) . . ?
S2 Cu6 H0 110.7(18) . . ?
Cu5 Cu6 H0 67.5(10) 2_665 . ?
Cu5 Cu6 H0 66.0(10) . . ?
Cu7 Cu6 H0 67(2) . . ?
Cu8 Cu6 H0 33(2) . . ?
S2 Cu7 S2 119.708(18) 3_565 2_665 ?
S2 Cu7 S2 119.708(18) 3_565 . ?
S2 Cu7 S2 119.708(18) 2_665 . ?
S2 Cu7 Cu6 56.01(8) 3_565 3_565 ?
S2 Cu7 Cu6 94.78(9) 2_665 3_565 ?
S2 Cu7 Cu6 126.64(13) . 3_565 ?
S2 Cu7 Cu6 126.64(13) 3_565 2_665 ?
S2 Cu7 Cu6 56.01(8) 2_665 2_665 ?
S2 Cu7 Cu6 94.78(9) . 2_665 ?
Cu6 Cu7 Cu6 70.89(13) 3_565 2_665 ?
S2 Cu7 Cu6 94.78(9) 3_565 . ?
S2 Cu7 Cu6 126.64(13) 2_665 . ?
S2 Cu7 Cu6 56.01(8) . . ?
Cu6 Cu7 Cu6 70.89(13) 3_565 . ?
Cu6 Cu7 Cu6 70.89(13) 2_665 . ?
S4 Cu8 S4 102.15(13) 2_665 3_565 ?
S4 Cu8 S4 102.15(13) 2_665 . ?
S4 Cu8 S4 102.15(13) 3_565 . ?
S4 Cu8 Cu5 100.03(6) 2_665 . ?
S4 Cu8 Cu5 52.07(6) 3_565 . ?
S4 Cu8 Cu5 149.25(8) . . ?
S4 Cu8 Cu5 52.07(6) 2_665 3_565 ?
S4 Cu8 Cu5 149.25(8) 3_565 3_565 ?
S4 Cu8 Cu5 100.03(6) . 3_565 ?
Cu5 Cu8 Cu5 110.40(10) . 3_565 ?
S4 Cu8 Cu5 149.25(8) 2_665 2_665 ?
S4 Cu8 Cu5 100.03(6) 3_565 2_665 ?
S4 Cu8 Cu5 52.07(6) . 2_665 ?
Cu5 Cu8 Cu5 110.40(10) . 2_665 ?
Cu5 Cu8 Cu5 110.40(10) 3_565 2_665 ?
S4 Cu8 Cu6 147.56(14) 2_665 . ?
S4 Cu8 Cu6 83.14(8) 3_565 . ?
S4 Cu8 Cu6 108.02(9) . . ?
Cu5 Cu8 Cu6 57.88(9) . . ?
Cu5 Cu8 Cu6 109.81(17) 3_565 . ?
Cu5 Cu8 Cu6 56.30(9) 2_665 . ?
S4 Cu8 Cu6 83.14(8) 2_665 3_565 ?
S4 Cu8 Cu6 108.02(9) 3_565 3_565 ?
S4 Cu8 Cu6 147.56(14) . 3_565 ?
Cu5 Cu8 Cu6 56.30(9) . 3_565 ?
Cu5 Cu8 Cu6 57.88(9) 3_565 3_565 ?
Cu5 Cu8 Cu6 109.81(17) 2_665 3_565 ?
Cu6 Cu8 Cu6 65.00(12) . 3_565 ?
S4 Cu8 Cu6 108.02(9) 2_665 2_665 ?
S4 Cu8 Cu6 147.55(14) 3_565 2_665 ?
S4 Cu8 Cu6 83.14(8) . 2_665 ?
Cu5 Cu8 Cu6 109.81(17) . 2_665 ?
Cu5 Cu8 Cu6 56.30(9) 3_565 2_665 ?
Cu5 Cu8 Cu6 57.88(9) 2_665 2_665 ?
Cu6 Cu8 Cu6 65.00(12) . 2_665 ?
Cu6 Cu8 Cu6 65.00(12) 3_565 2_665 ?
S4 Cu8 H0 116.06(11) 2_665 . ?
S4 Cu8 H0 116.06(11) 3_565 . ?
S4 Cu8 H0 116.06(11) . . ?
Cu5 Cu8 H0 71.47(11) . . ?
Cu5 Cu8 H0 71.47(11) 3_565 . ?
Cu5 Cu8 H0 71.47(11) 2_665 . ?
Cu6 Cu8 H0 38.35(8) . . ?
Cu6 Cu8 H0 38.35(8) 3_565 . ?
Cu6 Cu8 H0 38.35(8) 2_665 . ?
P2 S1 Cu5 110.89(9) 3_565 . ?
P2 S1 Cu1 101.85(9) 3_565 . ?
Cu5 S1 Cu1 90.24(9) . . ?
P2 S1 Cu6 98.73(9) 3_565 . ?
Cu5 S1 Cu6 73.64(11) . . ?
Cu1 S1 Cu6 19.07(7) . . ?
P2 S1 Cu2 103.76(8) 3_565 3_565 ?
Cu5 S1 Cu2 22.02(5) . 3_565 ?
Cu1 S1 Cu2 70.93(7) . 3_565 ?
Cu6 S1 Cu2 52.98(9) . 3_565 ?
P2 S2 Cu1 110.12(9) . . ?
P2 S2 Cu7 99.91(7) . . ?
Cu1 S2 Cu7 89.78(10) . . ?
P2 S2 Cu4 97.07(7) . . ?
Cu1 S2 Cu4 76.33(11) . . ?
Cu7 S2 Cu4 15.53(11) . . ?
P2 S2 Cu6 103.90(9) . . ?
Cu1 S2 Cu6 18.58(7) . . ?
Cu7 S2 Cu6 73.31(11) . . ?
Cu4 S2 Cu6 58.93(13) . . ?
P1 S3 Cu5 108.34(10) . 2_665 ?
P1 S3 Cu1 105.11(10) . . ?
Cu5 S3 Cu1 87.57(9) 2_665 . ?
P1 S3 Cu6 99.42(10) . . ?
Cu5 S3 Cu6 72.05(11) 2_665 . ?
Cu1 S3 Cu6 18.83(7) . . ?
P1 S3 Cu2 100.47(8) . . ?
Cu5 S3 Cu2 21.63(6) 2_665 . ?
Cu1 S3 Cu2 69.74(7) . . ?
Cu6 S3 Cu2 52.41(9) . . ?
P1 S4 Cu3 110.22(9) 2_665 . ?
P1 S4 Cu5 106.51(10) 2_665 2_665 ?
Cu3 S4 Cu5 90.13(10) . 2_665 ?
P1 S4 Cu2 100.42(9) 2_665 . ?
Cu3 S4 Cu2 71.77(9) . . ?
Cu5 S4 Cu2 22.37(5) 2_665 . ?
P1 S4 Cu8 102.57(9) 2_665 . ?
Cu3 S4 Cu8 25.32(10) . . ?
Cu5 S4 Cu8 68.70(11) 2_665 . ?
Cu2 S4 Cu8 48.05(10) . . ?
O3 P1 O4 102.2(4) . . ?
O3 P1 S4 110.5(3) . 3_565 ?
O4 P1 S4 101.1(3) . 3_565 ?
O3 P1 S3 110.9(2) . . ?
O4 P1 S3 111.6(3) . . ?
S4 P1 S3 118.89(10) 3_565 . ?
O2 P2 O1 107.1(2) . . ?
O2 P2 S2 105.06(18) . . ?
O1 P2 S2 110.15(17) . . ?
O2 P2 S1 110.57(19) . 2_665 ?
O1 P2 S1 104.06(17) . 2_665 ?
S2 P2 S1 119.40(9) . 2_665 ?
C1 O1 P2 123.0(4) . . ?
C3 O2 P2 123.1(5) . . ?
C5 O3 P1 127.9(6) . . ?
C7 O4 P1 130.9(7) . . ?
O1 C1 C2 108.1(6) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 O2 114.5(8) . . ?
C4 C3 H3A 108.6 . . ?
O2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
O2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
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 . . ?
O3 C5 C6 119.9(9) . . ?
O3 C5 H5A 107.3 . . ?
C6 C5 H5A 107.3 . . ?
O3 C5 H5B 107.3 . . ?
C6 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 111.4(9) . . ?
O4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
O4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
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 . . ?
C10 C10 C10 119.99(16) 16_454 17_554 ?
C10 C10 H10A 120.0 16_454 . ?
C10 C10 H10A 120.0 17_554 . ?
F2 P3 F2 92.1(7) 2_665 3_565 ?
F2 P3 F2 92.1(7) 2_665 . ?
F2 P3 F2 92.1(7) 3_565 . ?
F2 P3 F1 84.4(7) 2_665 3_565 ?
F2 P3 F1 90.5(8) 3_565 3_565 ?
F2 P3 F1 175.7(8) . 3_565 ?
F2 P3 F1 90.5(8) 2_665 2_665 ?
F2 P3 F1 175.7(8) 3_565 2_665 ?
F2 P3 F1 84.4(7) . 2_665 ?
F1 P3 F1 93.2(8) 3_565 2_665 ?
F2 P3 F1 175.7(8) 2_665 . ?
F2 P3 F1 84.4(7) 3_565 . ?
F2 P3 F1 90.5(8) . . ?
F1 P3 F1 93.2(8) 3_565 . ?
F1 P3 F1 93.2(8) 2_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.213(2) . ?
Cu1 S2 2.223(2) . ?
Cu1 S1 2.265(2) . ?
Cu1 Cu2 2.692(2) . ?
Cu1 Cu2 2.746(2) 3_565 ?
Cu1 Cu4 2.842(3) . ?
Cu2 S4 2.426(2) . ?
Cu2 S1 2.460(2) 2_665 ?
Cu2 S3 2.480(2) . ?
Cu2 Cu3 2.714(2) . ?
Cu2 Cu1 2.746(2) 2_665 ?
Cu2 Cu2 2.826(3) 2_665 ?
Cu2 Cu2 2.826(3) 3_565 ?
Cu2 H0 1.74(3) . ?
Cu3 S4 2.1924(18) 2_665 ?
Cu3 S4 2.1924(18) 3_565 ?
Cu3 S4 2.1924(18) . ?
Cu3 Cu2 2.714(2) 3_565 ?
Cu3 Cu2 2.714(2) 2_665 ?
Cu4 S2 2.372(2) 3_565 ?
Cu4 S2 2.372(2) . ?
Cu4 S2 2.372(2) 2_665 ?
Cu4 Cu1 2.842(3) 3_565 ?
Cu4 Cu1 2.842(3) 2_665 ?
Cu4 H0 2.08(7) . ?
Cu5 S3 2.173(2) 3_565 ?
Cu5 S1 2.236(2) . ?
Cu5 S4 2.240(2) 3_565 ?
Cu5 Cu8 2.646(3) . ?
Cu5 Cu6 2.687(3) 3_565 ?
Cu5 Cu6 2.755(3) . ?
Cu6 S1 2.359(3) . ?
Cu6 S3 2.386(3) . ?
Cu6 S2 2.413(3) . ?
Cu6 Cu5 2.687(3) 2_665 ?
Cu6 Cu7 2.788(4) . ?
Cu6 Cu8 3.009(5) . ?
Cu6 H0 1.97(2) . ?
Cu7 S2 2.2513(15) 3_565 ?
Cu7 S2 2.2513(15) 2_665 ?
Cu7 S2 2.2513(15) . ?
Cu7 Cu6 2.788(4) 3_565 ?
Cu7 Cu6 2.788(4) 2_665 ?
Cu8 S4 2.440(3) 2_665 ?
Cu8 S4 2.440(3) 3_565 ?
Cu8 S4 2.440(3) . ?
Cu8 Cu5 2.646(3) 3_565 ?
Cu8 Cu5 2.646(3) 2_665 ?
Cu8 Cu6 3.009(5) 3_565 ?
Cu8 Cu6 3.009(5) 2_665 ?
Cu8 H0 1.72(7) . ?
S1 P2 2.010(2) 3_565 ?
S1 Cu2 2.460(2) 3_565 ?
S2 P2 2.009(2) . ?
S3 P1 2.026(2) . ?
S3 Cu5 2.173(3) 2_665 ?
S4 P1 1.991(2) 2_665 ?
S4 Cu5 2.240(2) 2_665 ?
P1 O3 1.533(5) . ?
P1 O4 1.559(6) . ?
P1 S4 1.991(2) 3_565 ?
P2 O2 1.566(4) . ?
P2 O1 1.572(4) . ?
P2 S1 2.010(2) 2_665 ?
O1 C1 1.459(7) . ?
O2 C3 1.452(9) . ?
O3 C5 1.317(10) . ?
O4 C7 1.328(9) . ?
C1 C2 1.469(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.361(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.427(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.462(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C10 1.23(4) 16_454 ?
C10 C10 1.55(4) 17_554 ?
C10 H10A 0.9300 . ?
P3 F2 1.454(8) 2_665 ?
P3 F2 1.454(8) 3_565 ?
P3 F2 1.454(8) . ?
P3 F1 1.501(9) 3_565 ?
P3 F1 1.501(9) 2_665 ?
P3 F1 1.501(9) . ?
