#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308325.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_4308325
loop_
_publ_author_name
'Marina A. Petrukhina'
'Colin Henck'
'Bo Li'
'Eric Block'
'Jin Jin'
'Shao-Zhong Zhang'
'Rodolphe Clerac'
_publ_section_title
;
Spirocyclic Sulfur and Selenium Ligands as Molecular Rigid Rods in
Coordination of Transition Metal Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              77
_journal_page_last               84
_journal_paper_doi               10.1021/ic040102g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
;
  [(Cu (C5 O2 F6 H)2)3 (S Se C5 H8)2]
;
_chemical_formula_sum            'C40 H22 Cu3 F36 O12 S2 Se2'
_chemical_formula_weight         1791.24
_chemical_melting_point          ?
_chemical_name_systematic
;
  tris(bis(hexafluoroacetylacetonato)-copper(II))
  -bis(mu2-2-thia-6-selenaspiro[3,3]heptane-Se,S)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.251(2)
_cell_angle_beta                 98.773(2)
_cell_angle_gamma                110.096(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2238(15)
_cell_length_b                   11.4147(15)
_cell_length_c                   12.4732(17)
_cell_measurement_reflns_used    5940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.34
_cell_volume                     1478.4(3)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Brucker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12531
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area dectector data)'
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  0.8037
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0625
_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)+(0.0609P)²+3.8399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                4809
_reflns_number_total             6499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040102g_6.cif
_cod_data_source_block           '[(Cu(C5O2F6H)2)3(SSeC5H8)2]_(8)'
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value 'not measured' changed to '?' - value
is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1382 2010-08-28 14:56:29Z saulius 
;
_cod_database_code               4308325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.19421(6) 0.94742(5) 0.38462(5) 0.03531(19) Uani 1 1 d . . .
O1 O 0.2013(3) 0.9360(3) 0.2300(3) 0.0389(8) Uani 1 1 d . A .
O2 O 0.2795(4) 1.1281(3) 0.3982(3) 0.0421(8) Uani 1 1 d . A .
C1 C 0.2480(4) 1.0275(5) 0.1751(4) 0.0348(10) Uani 1 1 d . . .
C2 C 0.3055(5) 1.1552(5) 0.2122(4) 0.0391(11) Uani 1 1 d . A .
H2 H 0.3388 1.2152 0.1627 0.047 Uiso 1 1 calc R . .
C3 C 0.3140(5) 1.1939(4) 0.3197(4) 0.0370(11) Uani 1 1 d . . .
C10 C 0.2390(5) 0.9916(5) 0.0538(4) 0.0427(12) Uani 1 1 d D A 1
F1 F 0.3591(9) 1.0303(11) 0.0247(9) 0.053(3) Uiso 0.33 1 d PD A 1
F2 F 0.1602(15) 1.0319(14) -0.0140(11) 0.076(5) Uiso 0.33 1 d PD A 1
F3 F 0.1962(12) 0.8676(8) 0.0263(9) 0.050(4) Uiso 0.33 1 d PD A 1
F1X F 0.3340(8) 1.0676(8) 0.0097(6) 0.0251(16) Uiso 0.33 1 d PD A 2
F2X F 0.1225(9) 0.9905(13) -0.0006(8) 0.034(2) Uiso 0.33 1 d PD A 2
F3X F 0.2384(13) 0.8715(8) 0.0375(7) 0.026(2) Uiso 0.33 1 d PD A 2
F1Y F 0.2920(17) 0.9073(15) 0.0420(13) 0.091(5) Uiso 0.33 1 d PD A 3
F2Y F 0.2920(11) 1.0944(9) 0.0005(9) 0.054(3) Uiso 0.33 1 d PD A 3
F3Y F 0.1179(12) 0.9458(15) 0.0064(13) 0.084(5) Uiso 0.33 1 d PD A 3
F4 F 0.3029(6) 1.3697(6) 0.4212(6) 0.0472(15) Uiso 0.50 1 d PD A 1
F5 F 0.4894(7) 1.3623(7) 0.4221(6) 0.0450(18) Uiso 0.50 1 d PD A 1
F6 F 0.3772(8) 1.4083(7) 0.2712(6) 0.0556(19) Uiso 0.50 1 d PD A 1
F4X F 0.2733(8) 1.3735(8) 0.3717(7) 0.066(2) Uiso 0.50 1 d PD A 2
F5X F 0.4570(10) 1.3651(11) 0.4413(8) 0.084(3) Uiso 0.50 1 d PD A 2
F6X F 0.4282(7) 1.4014(6) 0.2769(5) 0.0442(15) Uiso 0.50 1 d PD A 2
O3 O 0.0693(3) 0.7752(3) 0.3640(3) 0.0374(7) Uani 1 1 d . B .
O4 O 0.1650(3) 0.9691(3) 0.5324(3) 0.0377(8) Uani 1 1 d . B .
C4 C 0.0882(4) 0.8863(4) 0.5807(4) 0.0309(9) Uani 1 1 d . . .
C5 C 0.0103(5) 0.7648(5) 0.5413(4) 0.0383(11) Uani 1 1 d . B .
H5 H -0.0399 0.7111 0.5875 0.046 Uiso 1 1 calc R . .
C6 C 0.0049(4) 0.7207(4) 0.4350(4) 0.0321(10) Uani 1 1 d . . .
C12 C 0.0860(4) 0.9347(5) 0.6960(4) 0.0351(10) Uani 1 1 d . B .
F7 F 0.0531(4) 1.0367(3) 0.6923(3) 0.0551(8) Uani 1 1 d . . .
F8 F 0.0031(3) 0.8499(3) 0.7476(3) 0.0554(9) Uani 1 1 d . . .
F9 F 0.2019(3) 0.9659(3) 0.7576(2) 0.0448(7) Uani 1 1 d . . .
C13 C -0.0913(5) 0.5893(5) 0.3922(4) 0.0441(12) Uani 1 1 d . B .
F10 F -0.1352(4) 0.5179(3) 0.4717(3) 0.0632(10) Uani 1 1 d . . .
F11 F -0.1931(3) 0.6001(4) 0.3272(3) 0.0705(11) Uani 1 1 d . . .
F12 F -0.0400(4) 0.5271(3) 0.3333(3) 0.0606(9) Uani 1 1 d . . .
Se1 Se 0.3904(2) 0.8545(2) 0.44003(18) 0.0377(6) Uani 0.55 1 d P B 1
S1 S 0.3950(11) 0.8589(11) 0.4409(10) 0.084(4) Uani 0.45 1 d P B 1
C16 C 0.5085(16) 0.9065(15) 0.3407(14) 0.037(5) Uiso 0.50 1 d P B 1
H16A H 0.4912 0.9682 0.2918 0.044 Uiso 0.50 1 calc PR B 1
H16B H 0.5998 0.9370 0.3766 0.044 Uiso 0.50 1 calc PR B 1
C17 C 0.3435(12) 0.7137(12) 0.3603(12) 0.052(3) Uiso 0.50 1 d P B 1
H17A H 0.3526 0.6436 0.4020 0.062 Uiso 0.50 1 calc PR B 1
H17B H 0.2559 0.6898 0.3169 0.062 Uiso 0.50 1 calc PR B 1
C18 C 0.4631(6) 0.7737(6) 0.2852(5) 0.0557(16) Uani 1 1 d . B 1
C19 C 0.4263(16) 0.7297(16) 0.1708(13) 0.070(4) Uiso 0.50 1 d P B 1
H19A H 0.4106 0.7927 0.1228 0.084 Uiso 0.50 1 calc PR B 1
H19B H 0.3537 0.6489 0.1557 0.084 Uiso 0.50 1 calc PR B 1
C20 C 0.564(2) 0.708(2) 0.3216(17) 0.035(6) Uiso 0.50 1 d P B 1
H20A H 0.5244 0.6217 0.3432 0.042 Uiso 0.50 1 calc PR B 1
H20B H 0.6371 0.7582 0.3776 0.042 Uiso 0.50 1 calc PR B 1
Se2 Se 0.6039(9) 0.7136(8) 0.1722(6) 0.0408(8) Uani 0.45 1 d P B 1
S2 S 0.588(2) 0.7142(18) 0.1758(14) 0.059(4) Uani 0.55 1 d P C 1
C16X C 0.4938(16) 0.9137(15) 0.3250(14) 0.038(5) Uiso 0.50 1 d P B 2
H16C H 0.4579 0.9607 0.2714 0.046 Uiso 0.50 1 calc PR B 2
H16D H 0.5862 0.9600 0.3527 0.046 Uiso 0.50 1 calc PR B 2
C17X C 0.3383(10) 0.7250(10) 0.3118(10) 0.038(2) Uiso 0.50 1 d P B 2
H17C H 0.3150 0.6379 0.3329 0.045 Uiso 0.50 1 calc PR B 2
H17D H 0.2704 0.7334 0.2550 0.045 Uiso 0.50 1 calc PR B 2
C19X C 0.4735(11) 0.7776(12) 0.1526(10) 0.045(3) Uiso 0.50 1 d P B 2
H19C H 0.5002 0.8632 0.1280 0.054 Uiso 0.50 1 calc PR B 2
H19D H 0.3946 0.7219 0.1048 0.054 Uiso 0.50 1 calc PR B 2
C20X C 0.573(2) 0.723(2) 0.3141(19) 0.047(7) Uiso 0.50 1 d P B 2
H20C H 0.5441 0.6403 0.3441 0.057 Uiso 0.50 1 calc PR B 2
H20D H 0.6472 0.7823 0.3640 0.057 Uiso 0.50 1 calc PR B 2
Cu2 Cu 0.5000 0.5000 0.0000 0.0340(2) Uani 1 2 d S . .
O5 O 0.5518(3) 0.3797(3) 0.0868(3) 0.0339(7) Uani 1 1 d . . .
C7 C 0.6673(4) 0.3840(4) 0.1110(4) 0.0316(9) Uani 1 1 d . . .
C8 C 0.7757(4) 0.4648(5) 0.0774(4) 0.0353(10) Uani 1 1 d . . .
H8 H 0.8573 0.4591 0.1040 0.042 Uiso 1 1 calc R . .
C14 C 0.6810(5) 0.2825(5) 0.1860(4) 0.0405(11) Uani 1 1 d . . .
F13 F 0.6471(4) 0.2984(4) 0.2815(3) 0.0690(11) Uani 1 1 d . . .
F14 F 0.8010(3) 0.2821(3) 0.2069(3) 0.0639(10) Uani 1 1 d . . .
F15 F 0.6060(3) 0.1688(3) 0.1420(3) 0.0565(9) Uani 1 1 d . . .
O6 O 0.3292(3) 0.4226(3) 0.0371(3) 0.0366(7) Uani 1 1 d . E .
C9 C 0.2319(4) 0.4466(5) -0.0061(4) 0.0366(10) Uani 1 1 d . . .
C15 C 0.1063(6) 0.3634(6) 0.0325(6) 0.0625(18) Uani 1 1 d D E 1
F16 F 0.0008(6) 0.3540(7) -0.0425(6) 0.0577(18) Uiso 0.60 1 d PD E 1
F17 F 0.1063(6) 0.2558(6) 0.0634(6) 0.0585(15) Uiso 0.60 1 d PD E 1
F18 F 0.1001(7) 0.4245(7) 0.1302(6) 0.0703(19) Uiso 0.60 1 d PD E 1
F16X F 0.0008(8) 0.3808(9) -0.0065(8) 0.048(2) Uiso 0.40 1 d PD E 2
F17X F 0.0960(9) 0.2381(8) 0.0081(8) 0.057(2) Uiso 0.40 1 d PD E 2
F18X F 0.1125(13) 0.3740(14) 0.1399(9) 0.092(4) Uiso 0.40 1 d PD E 2
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'
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'
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
_geom_angle_publ_flag
O2 Cu1 O4 85.21(14) . . n
O2 Cu1 O1 92.53(14) . . n
O4 Cu1 O1 170.81(15) . . n
O2 Cu1 O3 165.86(16) . . n
O4 Cu1 O3 92.10(14) . . n
O1 Cu1 O3 87.94(14) . . n
O2 Cu1 Se1 104.68(13) . . y
O4 Cu1 Se1 96.02(12) . . y
O1 Cu1 Se1 93.17(12) . . y
O3 Cu1 Se1 89.40(12) . . y
O2 Cu1 S1 103.5(3) . . y
O4 Cu1 S1 96.0(3) . . y
O1 Cu1 S1 93.2(3) . . y
O3 Cu1 S1 90.6(3) . . y
Se1 Cu1 S1 1.2(3) . . y
C1 O1 Cu1 125.4(3) . . n
C3 O2 Cu1 124.6(3) . . n
O1 C1 C2 127.7(4) . . n
O1 C1 C10 114.4(4) . . n
C2 C1 C10 117.9(4) . . n
C3 C2 C1 120.7(4) . . n
C3 C2 H2 119.6 . . n
C1 C2 H2 119.6 . . n
O2 C3 C2 128.9(5) . . n
O2 C3 C11 112.4(4) . . n
C2 C3 C11 118.7(4) . . n
F2 C10 F3 103.6(9) . . n
F2 C10 F1 109.9(9) . . n
F3 C10 F1 102.0(8) . . n
F2 C10 C1 114.9(8) . . n
F3 C10 C1 114.7(6) . . n
F1 C10 C1 110.8(6) . . n
F6 C11 F4 106.7(6) . . n
F6 C11 F5 113.3(6) . . n
F4 C11 F5 102.1(6) . . n
F6 C11 C3 113.4(5) . . n
F4 C11 C3 111.6(5) . . n
F5 C11 C3 109.1(5) . . n
C6 O3 Cu1 124.6(3) . . n
C4 O4 Cu1 125.4(3) . . n
O4 C4 C5 128.2(4) . . n
O4 C4 C12 112.1(4) . . n
C5 C4 C12 119.7(4) . . n
C4 C5 C6 120.9(4) . . n
C4 C5 H5 119.5 . . n
C6 C5 H5 119.5 . . n
O3 C6 C5 128.7(4) . . n
O3 C6 C13 112.5(4) . . n
C5 C6 C13 118.9(4) . . n
F9 C12 F7 107.8(4) . . n
F9 C12 F8 106.9(4) . . n
F7 C12 F8 107.8(4) . . n
F9 C12 C4 110.7(4) . . n
F7 C12 C4 110.3(4) . . n
F8 C12 C4 113.1(4) . . n
F12 C13 F11 107.0(5) . . n
F12 C13 F10 107.4(5) . . n
F11 C13 F10 107.7(5) . . n
F12 C13 C6 111.9(4) . . n
F11 C13 C6 109.4(4) . . n
F10 C13 C6 113.2(4) . . n
C17 Se1 C16 81.5(7) . . y
C17 Se1 Cu1 105.3(5) . . y
C16 Se1 Cu1 108.9(5) . . y
C18 C16 Se1 91.7(8) . . y
C18 C16 H16A 113.3 . . n
Se1 C16 H16A 113.3 . . n
C18 C16 H16B 113.3 . . n
Se1 C16 H16B 113.3 . . n
H16A C16 H16B 110.7 . . n
C17 S1 C16 82.9(8) . . y
C18 C17 Se1 91.9(6) . . y
C18 C17 H17A 113.3 . . n
Se1 C17 H17A 113.3 . . n
C18 C17 H17B 113.3 . . n
Se1 C17 H17B 113.3 . . n
H17A C17 H17B 110.6 . . n
C19 C18 C16 130.5(11) . . y
C19 C18 C20 99.8(10) . . y
C16 C18 C20 111.0(11) . . y
C19 C18 C17 114.0(9) . . y
C16 C18 C17 94.6(8) . . y
C20 C18 C17 105.1(10) . . y
C18 C19 Se2 89.9(8) . . y
C18 C19 H19A 113.7 . . n
Se2 C19 H19A 113.7 . . n
C18 C19 H19B 113.7 . . n
Se2 C19 H19B 113.7 . . n
H19A C19 H19B 110.9 . . n
C18 C20 Se2 89.3(10) . . y
C18 C20 H20A 113.8 . . n
Se2 C20 H20A 113.8 . . n
C18 C20 H20B 113.8 . . n
Se2 C20 H20B 113.8 . . n
H20A C20 H20B 111.0 . . n
C20 Se2 C19 70.0(8) . . y
H16C C16X H16D 111.1 . . n
H17C C17X H17D 110.8 . . n
H19C C19X H19D 110.7 . . n
H20C C20X H20D 110.2 . . n
C19 S2 C20 77.6(13) . . y
O6 Cu2 O6 180.0 . 2_665 n
O6 Cu2 O5 92.74(13) . 2_665 n
O6 Cu2 O5 87.26(13) 2_665 2_665 n
O6 Cu2 O5 87.26(13) . . n
O6 Cu2 O5 92.74(13) 2_665 . n
O5 Cu2 O5 180.00(18) 2_665 . n
C7 O5 Cu2 123.9(3) . . n
O5 C7 C8 128.3(4) . . n
O5 C7 C14 112.7(4) . . n
C8 C7 C14 119.0(4) . . n
C9 C8 C7 121.5(4) 2_665 . n
C9 C8 H8 119.3 2_665 . n
C7 C8 H8 119.3 . . n
F15 C14 F13 107.4(5) . . n
F15 C14 F14 106.9(4) . . n
F13 C14 F14 106.9(4) . . n
F15 C14 C7 111.2(4) . . n
F13 C14 C7 111.1(4) . . n
F14 C14 C7 113.0(4) . . n
C9 O6 Cu2 123.5(3) . . n
O6 C9 C8 129.3(4) . 2_665 n
O6 C9 C15 112.3(4) . . n
C8 C9 C15 118.4(4) 2_665 . n
F17 C15 F16 112.7(6) . . n
F17 C15 F18 102.1(7) . . n
F16 C15 F18 108.9(6) . . n
F17 C15 C9 115.3(5) . . n
F16 C15 C9 110.7(6) . . n
F18 C15 C9 106.5(6) . . n
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 O2 1.943(3) . y
Cu1 O4 1.945(3) . y
Cu1 O1 1.946(3) . y
Cu1 O3 1.967(3) . y
Cu1 Se1 2.761(2) . y
Cu1 S1 2.776(12) . y
O1 C1 1.264(6) . n
O2 C3 1.274(6) . n
C1 C2 1.409(7) . n
C1 C10 1.538(7) . n
C2 C3 1.381(7) . n
C2 H2 0.9500 . n
C3 C11 1.552(7) . n
C10 F2 1.333(11) . n
C10 F3 1.346(10) . n
C10 F1 1.375(10) . n
C11 F6 1.341(8) . n
C11 F4 1.345(8) . n
C11 F5 1.383(9) . n
O3 C6 1.266(5) . n
O4 C4 1.274(5) . n
C4 C5 1.391(7) . n
C4 C12 1.535(6) . n
C5 C6 1.394(7) . n
C5 H5 0.9500 . n
C6 C13 1.542(7) . n
C12 F9 1.332(6) . n
C12 F7 1.336(6) . n
C12 F8 1.345(5) . n
C13 F12 1.327(6) . n
C13 F11 1.340(7) . n
C13 F10 1.341(6) . n
S1 C17 1.74(2) . y
Se1 C17 1.743(13) . y
S1 C16 1.928(16) . y
Se1 C16 1.908(16) . y
C16 C18 1.534(17) . y
C16 H16A 0.9900 . n
C16 H16B 0.9900 . n
C17 C18 1.711(14) . y
C17 H17A 0.9900 . n
C17 H17B 0.9900 . n
C18 C19 1.452(16) . y
C18 C20 1.58(2) . y
C19 S2 1.85(2) . y
C19 Se2 2.061(19) . y
C19 H19A 0.9900 . n
C19 H19B 0.9900 . n
C20 S2 2.01(3) . y
C20 Se2 1.98(2) . y
C20 H20A 0.9900 . n
C20 H20B 0.9900 . n
Se2 Cu2 2.995(8) . y
S2 Cu2 3.035(19) . y
C16X H16C 0.9900 . n
C16X H16D 0.9900 . n
C17X H17C 0.9900 . n
C17X H17D 0.9900 . n
C19X H19C 0.9900 . n
C19X H19D 0.9900 . n
C20X H20C 0.9900 . n
C20X H20D 0.9900 . n
Cu2 O6 1.948(3) . y
Cu2 O6 1.948(3) 2_665 y
Cu2 O5 1.954(3) 2_665 y
Cu2 O5 1.954(3) . y
O5 C7 1.268(5) . n
C7 C8 1.381(6) . n
C7 C14 1.538(7) . n
C8 C9 1.377(7) 2_665 n
C8 H8 0.9500 . n
C14 F15 1.331(6) . n
C14 F13 1.331(6) . n
C14 F14 1.334(6) . n
O6 C9 1.261(6) . n
C9 C8 1.377(7) 2_665 n
C9 C15 1.558(7) . n
C15 F17 1.296(8) . n
C15 F16 1.363(8) . n
C15 F18 1.414(10) . n
