#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308324.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_4308324
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 (Se2 C5 H8)2]
;
_chemical_formula_sum            'C40 H22 Cu3 F36 O12 Se4'
_chemical_formula_weight         1885.04
_chemical_melting_point          ?
_chemical_name_systematic
;
  tris(bis(hexafluoroacetylacetonato)-copper(II))
  -bis(mu2-2,6-diselenaspiro[3,3]heptane-Se, Se')
;
_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                90.6540(10)
_cell_angle_beta                 99.2800(10)
_cell_angle_gamma                110.5090(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1179(9)
_cell_length_b                   11.5052(10)
_cell_length_c                   12.3911(11)
_cell_measurement_reflns_used    5748
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.20
_cell_volume                     1461.1(2)
_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 0.890
_diffrn_measured_fraction_theta_max 0.890
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12366
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.67
_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    3.743
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_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          0.1198
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                4604
_reflns_number_total             6431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040102g_5.cif
_cod_data_source_block           '[(Cu(C5O2F6H)2)3(Se2C5H8)2]_(7)'
_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               4308324
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 0.18965(6) 0.94975(6) 0.38374(5) 0.03218(17) Uani 1 1 d . . .
O1 O 0.1606(4) 0.9700(3) 0.5315(3) 0.0343(8) Uani 1 1 d . C .
O2 O 0.0640(4) 0.7792(3) 0.3632(3) 0.0334(8) Uani 1 1 d . A .
C1 C 0.0873(5) 0.8862(5) 0.5806(4) 0.0281(11) Uani 1 1 d . . .
C2 C 0.0110(5) 0.7664(5) 0.5418(5) 0.0351(12) Uani 1 1 d . A .
H2 H -0.029(5) 0.716(5) 0.589(4) 0.022(13) Uiso 1 1 d . . .
C3 C 0.0033(5) 0.7233(5) 0.4357(4) 0.0300(11) Uani 1 1 d . . .
C10 C 0.0884(5) 0.9321(5) 0.6977(4) 0.0336(12) Uani 1 1 d . C .
F1 F 0.0564(4) 1.0336(3) 0.6962(3) 0.0497(9) Uani 1 1 d . . .
F2 F 0.0045(3) 0.8476(3) 0.7485(3) 0.0498(9) Uani 1 1 d . . .
F3 F 0.2049(3) 0.9609(3) 0.7580(2) 0.0403(8) Uani 1 1 d . . .
C11 C -0.0923(6) 0.5928(6) 0.3943(5) 0.0415(13) Uani 1 1 d D A 1
F4 F -0.126(2) 0.5235(18) 0.4800(13) 0.028(6) Uiso 0.33 1 d PD A 1
F5 F -0.0238(16) 0.5370(15) 0.3399(16) 0.030(4) Uiso 0.33 1 d PD A 1
F6 F -0.1959(14) 0.5853(16) 0.3244(15) 0.041(5) Uiso 0.33 1 d PD A 1
F4X F -0.1608(12) 0.5312(12) 0.4675(10) 0.039(4) Uiso 0.33 1 d PD A 2
F5X F -0.042(2) 0.5219(18) 0.3479(18) 0.055(7) Uiso 0.33 1 d PD A 2
F6X F -0.1848(13) 0.6122(17) 0.3128(13) 0.049(5) Uiso 0.33 1 d PD A 2
F4Y F -0.122(2) 0.5116(18) 0.4719(14) 0.046(8) Uiso 0.33 1 d PD A 3
F5Y F -0.0549(16) 0.5368(13) 0.3215(10) 0.034(4) Uiso 0.33 1 d PD A 3
F6Y F -0.2074(10) 0.6056(14) 0.3471(10) 0.038(3) Uiso 0.33 1 d PD A 3
O3 O 0.2746(4) 1.1283(3) 0.3963(3) 0.0375(9) Uani 1 1 d . B .
O4 O 0.1984(4) 0.9386(3) 0.2299(3) 0.0361(9) Uani 1 1 d . B .
C4 C 0.3114(5) 1.1939(5) 0.3187(4) 0.0340(12) Uani 1 1 d . . .
C5 C 0.3035(6) 1.1550(5) 0.2109(5) 0.0366(12) Uani 1 1 d . B .
H5 H 0.327(4) 1.211(4) 0.156(4) 0.011(11) Uiso 1 1 d . . .
C6 C 0.2473(5) 1.0301(5) 0.1752(4) 0.0311(11) Uani 1 1 d . . .
C12 C 0.3684(6) 1.3332(5) 0.3517(5) 0.0404(13) Uani 1 1 d D B 1
F7 F 0.2870(12) 1.3683(10) 0.4011(13) 0.025(2) Uiso 0.33 1 d PD B 1
F8 F 0.3987(16) 1.4026(10) 0.2674(8) 0.024(3) Uiso 0.33 1 d PD B 1
F9 F 0.4821(11) 1.3560(12) 0.4273(11) 0.025(3) Uiso 0.33 1 d PD B 1
F7X F 0.2669(11) 1.3717(13) 0.3567(13) 0.062(5) Uiso 0.33 1 d PD B 2
F8X F 0.4356(12) 1.3973(12) 0.2763(9) 0.045(4) Uiso 0.33 1 d PD B 2
F9X F 0.4498(14) 1.3655(15) 0.4406(10) 0.063(5) Uiso 0.33 1 d PD B 2
F7Y F 0.3140(14) 1.3662(14) 0.4310(11) 0.060(6) Uiso 0.33 1 d PD B 3
F8Y F 0.3595(15) 1.4057(13) 0.2699(10) 0.063(5) Uiso 0.33 1 d PD B 3
F9Y F 0.4912(13) 1.3708(19) 0.4068(14) 0.072(8) Uiso 0.33 1 d PD B 3
C13 C 0.2398(6) 0.9944(5) 0.0539(5) 0.0409(13) Uani 1 1 d D B 1
F10 F 0.3399(9) 1.0659(9) 0.0125(7) 0.0192(17) Uiso 0.33 1 d PD B 1
F11 F 0.1281(10) 1.0012(14) -0.0049(8) 0.024(2) Uiso 0.33 1 d PD B 1
F12 F 0.2305(14) 0.8731(8) 0.0386(8) 0.017(2) Uiso 0.33 1 d PD B 1
F10X F 0.2994(13) 1.0924(10) 0.0015(9) 0.051(3) Uiso 0.33 1 d PD B 2
F11X F 0.1154(11) 0.9577(16) 0.0041(13) 0.075(6) Uiso 0.33 1 d PD B 2
F12X F 0.2835(17) 0.9040(15) 0.0442(13) 0.081(6) Uiso 0.33 1 d PD B 2
F10Y F 0.1700(16) 1.0412(15) -0.0163(12) 0.073(5) Uiso 0.33 1 d PD B 3
F11Y F 0.1904(13) 0.8723(10) 0.0268(11) 0.050(4) Uiso 0.33 1 d PD B 3
F12Y F 0.3620(10) 1.0274(12) 0.0295(10) 0.051(3) Uiso 0.33 1 d PD B 3
Se1 Se 0.39072(6) 0.85917(6) 0.44556(5) 0.04023(17) Uani 1 1 d D C 1
C16 C 0.3394(11) 0.7040(10) 0.3596(11) 0.042(3) Uiso 0.50 1 d PD C 1
H16A H 0.3511 0.6356 0.4027 0.051 Uiso 0.50 1 calc PR C 1
H16B H 0.2503 0.6781 0.3159 0.051 Uiso 0.50 1 calc PR C 1
C17 C 0.4843(15) 0.9014(9) 0.3207(11) 0.032(4) Uiso 0.50 1 d PD C 1
H17A H 0.4444 0.9437 0.2643 0.039 Uiso 0.50 1 calc PR C 1
H17B H 0.5788 0.9491 0.3432 0.039 Uiso 0.50 1 calc PR C 1
C18 C 0.4539(6) 0.7652(6) 0.2883(5) 0.0470(15) Uani 1 1 d D C 1
C19 C 0.4167(11) 0.7137(13) 0.1699(9) 0.045(3) Uiso 0.50 1 d PD C 1
H19A H 0.3938 0.7708 0.1182 0.055 Uiso 0.50 1 calc PR C 1
H19B H 0.3486 0.6295 0.1578 0.055 Uiso 0.50 1 calc PR C 1
C20 C 0.5667(15) 0.7182(17) 0.3248(9) 0.034(6) Uiso 0.50 1 d PD C 1
H20A H 0.5384 0.6351 0.3541 0.041 Uiso 0.50 1 calc PR C 1
H20B H 0.6402 0.7782 0.3764 0.041 Uiso 0.50 1 calc PR C 1
Se2 Se 0.60063(7) 0.71445(6) 0.17473(5) 0.04443(18) Uani 1 1 d D C 1
C16X C 0.3229(10) 0.7241(11) 0.3210(11) 0.043(3) Uiso 0.50 1 d PD C 2
H16C H 0.2949 0.6387 0.3460 0.052 Uiso 0.50 1 calc PR C 2
H16D H 0.2541 0.7342 0.2646 0.052 Uiso 0.50 1 calc PR C 2
C17X C 0.5085(14) 0.9017(9) 0.3383(11) 0.035(5) Uiso 0.50 1 d PD C 2
H17C H 0.4917 0.9613 0.2864 0.042 Uiso 0.50 1 calc PR C 2
H17D H 0.6019 0.9302 0.3721 0.042 Uiso 0.50 1 calc PR C 2
C19X C 0.4562(13) 0.7705(14) 0.1570(9) 0.048(3) Uiso 0.50 1 d PD C 2
H19C H 0.4770 0.8554 0.1315 0.058 Uiso 0.50 1 calc PR C 2
H19D H 0.3763 0.7115 0.1109 0.058 Uiso 0.50 1 calc PR C 2
C20X C 0.5494(16) 0.6995(17) 0.3209(9) 0.035(6) Uiso 0.50 1 d PD C 2
H20C H 0.5071 0.6122 0.3380 0.042 Uiso 0.50 1 calc PR C 2
H20D H 0.6218 0.7455 0.3809 0.042 Uiso 0.50 1 calc PR C 2
Cu2 Cu 0.5000 0.5000 0.0000 0.0301(2) Uani 1 2 d S . .
O5 O 0.5520(3) 0.3807(3) 0.0872(3) 0.0300(8) Uani 1 1 d . C .
C8 C 0.6675(5) 0.3855(5) 0.1115(4) 0.0285(11) Uani 1 1 d . . .
C9 C 0.7781(5) 0.4673(5) 0.0798(4) 0.0319(11) Uani 1 1 d . . .
H9 H 0.862(6) 0.464(6) 0.110(5) 0.050(18) Uiso 1 1 d . . .
C14 C 0.6824(5) 0.2847(5) 0.1864(5) 0.0382(13) Uani 1 1 d D C 1
F13 F 0.647(2) 0.3076(18) 0.2831(10) 0.034(4) Uiso 0.33 1 d PD C 1
F14 F 0.8076(10) 0.2919(16) 0.2078(17) 0.024(4) Uiso 0.33 1 d PD C 1
F15 F 0.605(2) 0.1745(16) 0.139(2) 0.037(7) Uiso 0.33 1 d PD C 1
F13X F 0.6763(15) 0.3105(17) 0.2900(9) 0.048(5) Uiso 0.33 1 d PD C 2
F14X F 0.8006(11) 0.2718(15) 0.1871(13) 0.048(6) Uiso 0.33 1 d PD C 2
F15X F 0.5963(15) 0.1730(12) 0.1596(15) 0.047(6) Uiso 0.33 1 d PD C 2
F13Y F 0.6192(13) 0.2733(13) 0.2727(10) 0.046(4) Uiso 0.33 1 d PD C 3
F14Y F 0.7996(10) 0.2943(14) 0.2342(11) 0.042(5) Uiso 0.33 1 d PD C 3
F15Y F 0.6219(15) 0.1717(13) 0.1286(15) 0.041(6) Uiso 0.33 1 d PD C 3
O6 O 0.3276(3) 0.4209(3) 0.0351(3) 0.0326(8) Uani 1 1 d . C .
C7 C 0.2285(5) 0.4431(5) -0.0085(4) 0.0328(12) Uani 1 1 d . . .
C15 C 0.1025(6) 0.3599(7) 0.0285(7) 0.0572(19) Uani 1 1 d D C 1
F16 F 0.1043(15) 0.4061(17) 0.1346(9) 0.039(3) Uiso 0.33 1 d PD C 1
F17 F 0.0966(11) 0.2428(8) 0.0361(14) 0.028(2) Uiso 0.33 1 d PD C 1
F18 F -0.0030(12) 0.3686(16) -0.0390(14) 0.033(4) Uiso 0.33 1 d PD C 1
F16X F 0.0890(19) 0.4275(16) 0.1178(12) 0.078(8) Uiso 0.33 1 d PD C 2
F17X F 0.1085(13) 0.2617(11) 0.0740(12) 0.052(4) Uiso 0.33 1 d PD C 2
F18X F -0.0021(14) 0.3420(16) -0.0520(11) 0.057(6) Uiso 0.33 1 d PD C 2
F16Y F 0.1090(19) 0.359(2) 0.1364(10) 0.097(7) Uiso 0.33 1 d PD C 3
F17Y F 0.0888(15) 0.2392(11) -0.0085(14) 0.072(5) Uiso 0.33 1 d PD C 3
F18Y F -0.0030(11) 0.3778(13) -0.0055(11) 0.044(4) Uiso 0.33 1 d PD C 3
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
O3 Cu1 O4 92.53(15) . . n
O3 Cu1 O1 85.39(15) . . n
O4 Cu1 O1 171.68(17) . . n
O3 Cu1 O2 165.58(17) . . n
O4 Cu1 O2 87.92(15) . . n
O1 Cu1 O2 92.10(15) . . n
O3 Cu1 Se1 104.68(13) . . y
O4 Cu1 Se1 93.42(12) . . y
O1 Cu1 Se1 94.90(12) . . y
O2 Cu1 Se1 89.66(11) . . y
C1 O1 Cu1 125.1(3) . . n
C3 O2 Cu1 124.5(3) . . n
O1 C1 C2 128.2(5) . . n
O1 C1 C10 111.9(4) . . n
C2 C1 C10 119.9(5) . . n
C1 C2 C3 121.6(5) . . n
C1 C2 H2 117(3) . . n
C3 C2 H2 121(3) . . n
O2 C3 C2 128.4(5) . . n
O2 C3 C11 112.6(5) . . n
C2 C3 C11 119.0(5) . . n
F3 C10 F1 107.9(5) . . n
F3 C10 F2 107.4(4) . . n
F1 C10 F2 107.3(4) . . n
F3 C10 C1 110.9(4) . . n
F1 C10 C1 110.3(4) . . n
F2 C10 C1 112.8(4) . . n
F6 C11 F4 110.3(13) . . n
F6 C11 F5 106.0(12) . . n
F4 C11 F5 106.3(13) . . n
F6 C11 C3 117.0(9) . . n
F4 C11 C3 110.4(10) . . n
F5 C11 C3 106.2(8) . . n
C4 O3 Cu1 125.1(4) . . n
C6 O4 Cu1 124.9(3) . . n
O3 C4 C5 128.3(5) . . n
O3 C4 C12 113.4(5) . . n
C5 C4 C12 118.3(5) . . n
C4 C5 C6 120.8(5) . . n
C4 C5 H5 123(3) . . n
C6 C5 H5 116(3) . . n
O4 C6 C5 128.3(5) . . n
O4 C6 C13 113.9(5) . . n
C5 C6 C13 117.8(5) . . n
F8 C12 F7 109.7(10) . . n
F8 C12 F9 108.0(11) . . n
F7 C12 F9 107.4(10) . . n
F8 C12 C4 113.1(7) . . n
F7 C12 C4 110.9(6) . . n
F9 C12 C4 107.6(7) . . n
F10 C13 F11 108.9(8) . . n
F10 C13 F12 108.6(8) . . n
F11 C13 F12 105.8(9) . . n
F10 C13 C6 113.3(6) . . n
F11 C13 C6 108.8(6) . . n
F12 C13 C6 111.1(6) . . n
C16 Se1 C17 75.6(4) . . y
C16 Se1 Cu1 105.3(4) . . y
C17 Se1 Cu1 100.9(5) . . y
C16 Se1 Se2 48.3(3) . . y
C17 Se1 Se2 33.6(3) . . y
Cu1 Se1 Se2 122.53(2) . . y
C18 C16 Se1 90.4(5) . . y
C18 C16 H16A 113.6 . . n
Se1 C16 H16A 113.6 . . n
C18 C16 H16B 113.6 . . n
Se1 C16 H16B 113.6 . . n
H16A C16 H16B 110.8 . . n
C18 C17 Se1 91.8(5) . . 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 110.7 . . n
C20 C18 C17 114.8(10) . . y
C20 C18 C19 98.9(7) . . y
C17 C18 C19 122.2(9) . . y
C20 C18 C16 109.3(9) . . y
C17 C18 C16 98.8(6) . . y
C19 C18 C16 113.2(8) . . y
C18 C19 Se2 89.5(6) . . 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 111.0 . . n
C18 C20 Se2 91.6(6) . . y
C18 C20 H20A 113.4 . . n
Se2 C20 H20A 113.4 . . n
C18 C20 H20B 113.4 . . n
Se2 C20 H20B 113.4 . . n
H20A C20 H20B 110.7 . . n
C20 Se2 C19 71.0(5) . . y
C20 Se2 Cu2 129.3(6) . . y
C19 Se2 Cu2 90.6(3) . . y
C20 Se2 Se1 31.2(3) . . y
C19 Se2 Se1 47.4(3) . . y
Cu2 Se2 Se1 132.73(2) . . y
H16C C16X H16D 110.8 . . n
H17C C17X H17D 110.7 . . n
H19C C19X H19D 110.8 . . n
H20C C20X H20D 110.7 . . n
O6 Cu2 O6 180.0(3) 2_665 . n
O6 Cu2 O5 92.80(14) 2_665 . n
O6 Cu2 O5 87.20(14) . . n
O6 Cu2 O5 87.20(14) 2_665 2_665 n
O6 Cu2 O5 92.80(14) . 2_665 n
O5 Cu2 O5 180.0 . 2_665 n
O6 Cu2 Se2 81.83(11) 2_665 . y
O6 Cu2 Se2 98.17(11) . . y
O5 Cu2 Se2 97.37(11) . . y
O5 Cu2 Se2 82.63(11) 2_665 . y
C8 O5 Cu2 123.8(3) . . n
O5 C8 C9 128.8(5) . . n
O5 C8 C14 113.0(4) . . n
C9 C8 C14 118.2(5) . . n
C7 C9 C8 121.4(5) 2_665 . n
C7 C9 H9 119(4) 2_665 . n
C8 C9 H9 120(4) . . n
F15 C14 F14 111.3(14) . . n
F15 C14 F13 110.7(15) . . n
F14 C14 F13 108.3(13) . . n
F15 C14 C8 108.9(13) . . n
F14 C14 C8 110.7(8) . . n
F13 C14 C8 106.7(8) . . n
C7 O6 Cu2 124.2(3) . . n
O6 C7 C9 128.2(5) . 2_665 n
O6 C7 C15 113.1(5) . . n
C9 C7 C15 118.6(5) 2_665 . n
F17 C15 F18 112.4(11) . . n
F17 C15 F16 106.7(12) . . n
F18 C15 F16 108.2(12) . . n
F17 C15 C7 112.2(7) . . n
F18 C15 C7 109.8(9) . . n
F16 C15 C7 107.2(8) . . 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 O3 1.929(4) . y
Cu1 O4 1.930(4) . y
Cu1 O1 1.935(3) . y
Cu1 O2 1.955(4) . y
Cu1 Se1 2.7873(9) . y
O1 C1 1.260(6) . n
O2 C3 1.257(6) . n
C1 C2 1.373(8) . n
C1 C10 1.535(7) . n
C2 C3 1.378(7) . n
C2 H2 0.89(5) . n
C3 C11 1.528(8) . n
C10 F3 1.314(6) . n
C10 F1 1.334(6) . n
C10 F2 1.334(6) . n
C11 F6 1.301(12) . n
C11 F4 1.358(11) . n
C11 F5 1.395(11) . n
O3 C4 1.261(6) . n
O4 C6 1.264(6) . n
C4 C5 1.383(8) . n
C4 C12 1.525(8) . n
C5 C6 1.385(8) . n
C5 H5 0.95(5) . n
C6 C13 1.536(8) . n
C12 F8 1.337(10) . n
C12 F7 1.338(10) . n
C12 F9 1.387(11) . n
C13 F10 1.315(9) . n
C13 F11 1.363(10) . n
C13 F12 1.371(10) . n
Se1 C16 1.922(10) . y
Se1 C17 1.973(10) . y
C16 C18 1.626(12) . y
C16 H16A 0.9900 . n
C16 H16B 0.9900 . n
C17 C18 1.517(11) . y
C17 H17A 0.9900 . n
C17 H17B 0.9900 . n
C18 C20 1.539(12) . y
C18 C19 1.513(12) . y
C19 Se2 2.034(11) . y
C19 H19A 0.9900 . n
C19 H19B 0.9900 . n
C20 Se2 1.959(11) . y
C20 H20A 0.9900 . n
C20 H20B 0.9900 . n
Se2 Cu2 3.0315(6) . 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 1.936(3) 2_665 y
Cu2 O6 1.936(3) . y
Cu2 O5 1.942(3) . y
Cu2 O5 1.942(3) 2_665 y
O5 C8 1.252(6) . n
C8 C9 1.380(7) . n
C8 C14 1.531(8) . n
C9 C7 1.379(7) 2_665 n
C9 H9 0.96(6) . n
C14 F15 1.322(12) . n
C14 F14 1.347(11) . n
C14 F13 1.372(11) . n
O6 C7 1.257(6) . n
C7 C9 1.379(7) 2_665 n
C7 C15 1.538(8) . n
C15 F17 1.331(10) . n
C15 F18 1.361(11) . n
C15 F16 1.407(12) . n
