#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050005.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_7050005
loop_
_publ_author_name
'Ota, Akira'
'Ouahab, Lahcène'
'Golhen, Stéphane'
'Cador, Olivier'
'Yoshida, Yukihiro'
'Saito, Gunzi'
_publ_section_title
;
 Paramagnetic transition metal complexes with a redox-active ligand:
 M(hfac)2(EDO-EDT-TTF-py)n; [M = CuII, n= 1, 2; M = MnII, n= 2]
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1135
_journal_paper_doi               10.1039/b507163a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C25 H13 Cu F12 N O6 S6'
_chemical_formula_weight         907.26
_chemical_name_common            Cu(hfac)2(EDO-EDT-TTF-Py)
_chemical_name_systematic
;
?
;
_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                92.4610(10)
_cell_angle_beta                 93.0480(10)
_cell_angle_gamma                105.4910(10)
_cell_formula_units_Z            4
_cell_length_a                   9.29370(10)
_cell_length_b                   15.1897(2)
_cell_length_c                   24.3174(6)
_cell_measurement_reflns_used    11398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     3297.64(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22071
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.152
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0632
_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)+(0.0812P)²+4.4883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                8037
_reflns_number_total             12843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507163a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3297.63(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050005
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
Cu1A Cu 0.54474(8) 0.15755(4) 0.20622(3) 0.05180(19) Uani 1 1 d . . .
Cu1B Cu 0.97787(8) 0.30071(4) -0.19654(3) 0.0564(2) Uani 1 1 d . . .
S2A S 1.08612(16) 0.61003(10) 0.41897(7) 0.0645(4) Uani 1 1 d . . .
S1B S 0.75585(18) 0.03607(10) -0.45460(6) 0.0624(4) Uani 1 1 d . . .
S4A S 0.99923(16) 0.73417(9) 0.49954(6) 0.0564(3) Uani 1 1 d . . .
S4B S 0.49239(16) -0.23869(10) -0.51116(6) 0.0591(4) Uani 1 1 d . . .
S3B S 0.77433(16) -0.10745(10) -0.53666(6) 0.0582(4) Uani 1 1 d . . .
S5B S 0.79658(16) -0.24427(11) -0.64235(6) 0.0599(4) Uani 1 1 d . . .
S3A S 0.71975(16) 0.60054(10) 0.52470(6) 0.0577(4) Uani 1 1 d . . .
S2B S 0.42123(16) -0.11875(11) -0.42422(6) 0.0640(4) Uani 1 1 d . . .
S1A S 0.75518(19) 0.45292(10) 0.44937(6) 0.0679(4) Uani 1 1 d . . .
S6A S 0.97352(17) 0.86320(10) 0.60710(6) 0.0593(4) Uani 1 1 d . . .
S5A S 0.69445(17) 0.72703(12) 0.63197(6) 0.0678(4) Uani 1 1 d . . .
S6B S 0.51149(17) -0.37226(10) -0.61407(7) 0.0628(4) Uani 1 1 d . . .
O6A O 0.4936(4) 0.2544(2) 0.16664(16) 0.0585(9) Uani 1 1 d . . .
N1B N 0.8872(5) 0.2245(3) -0.26467(18) 0.0516(10) Uani 1 1 d . . .
N1A N 0.6341(5) 0.2427(3) 0.27064(17) 0.0461(9) Uani 1 1 d . . .
O3A O 0.5766(4) 0.0532(2) 0.24424(15) 0.0568(9) Uani 1 1 d . . .
O6B O 0.9441(5) 0.4121(2) -0.22628(16) 0.0627(10) Uani 1 1 d . . .
O4A O 0.4192(5) 0.0754(3) 0.14787(17) 0.0697(11) Uani 1 1 d . . .
O3B O 1.0342(5) 0.1986(3) -0.16362(17) 0.0656(10) Uani 1 1 d . . .
O4B O 1.0884(5) 0.3821(3) -0.13531(19) 0.0685(11) Uani 1 1 d . . .
O5A O 0.7446(4) 0.1740(3) 0.15893(17) 0.0643(10) Uani 1 1 d . . .
O5B O 0.7641(5) 0.2882(3) -0.15535(17) 0.0651(10) Uani 1 1 d . . .
O2A O 1.0227(4) 0.9151(3) 0.71437(17) 0.0648(10) Uani 1 1 d . . .
O1A O 0.7480(4) 0.7844(3) 0.73891(16) 0.0716(11) Uani 1 1 d . . .
O2B O 0.4756(5) -0.4481(3) -0.7162(2) 0.0810(13) Uani 1 1 d . . .
O1B O 0.7513(5) -0.3219(4) -0.74523(18) 0.0843(14) Uani 1 1 d . . .
C12A C 0.8026(6) 0.7961(4) 0.6873(2) 0.0565(13) Uani 1 1 d . . .
C10B C 0.6382(6) -0.2111(3) -0.5557(2) 0.0494(12) Uani 1 1 d . . .
C9B C 0.5392(6) -0.1314(3) -0.4757(2) 0.0489(12) Uani 1 1 d . . .
C25B C 0.6357(8) 0.3494(4) -0.0904(3) 0.0691(16) Uani 1 1 d . . .
C13A C 0.9280(6) 0.8557(4) 0.6762(2) 0.0539(13) Uani 1 1 d . . .
C1A C 0.7512(6) 0.2327(4) 0.3009(2) 0.0567(14) Uani 1 1 d . . .
H1A H 0.7822 0.1800 0.2945 0.068 Uiso 1 1 calc R . .
C5A C 0.5884(6) 0.3178(4) 0.2814(3) 0.0595(14) Uani 1 1 d . . .
H5A H 0.5066 0.3265 0.2608 0.071 Uiso 1 1 calc R . .
C19A C 0.4199(6) -0.0058(4) 0.1377(2) 0.0599(14) Uani 1 1 d . . .
C17A C 0.5523(6) -0.0266(3) 0.2213(2) 0.0518(12) Uani 1 1 d . . .
C10A C 0.8534(6) 0.7043(3) 0.5438(2) 0.0497(12) Uani 1 1 d . . .
C4B C 0.8458(7) 0.0878(4) -0.3218(3) 0.0693(17) Uani 1 1 d . . .
H4B H 0.8726 0.0342 -0.3302 0.083 Uiso 1 1 calc R . .
C24B C 0.7399(6) 0.3601(4) -0.1374(2) 0.0530(13) Uani 1 1 d . . .
C8B C 0.6681(6) -0.0718(3) -0.4870(2) 0.0491(12) Uani 1 1 d . . .
C23B C 0.7991(7) 0.4484(4) -0.1546(2) 0.0606(15) Uani 1 1 d . . .
H23B H 0.7749 0.4969 -0.1362 0.073 Uiso 1 1 calc R . .
C2B C 0.7068(7) 0.1923(4) -0.3410(3) 0.0638(15) Uani 1 1 d . . .
H2B H 0.6364 0.2115 -0.3625 0.077 Uiso 1 1 calc R . .
C3A C 0.7852(6) 0.3739(4) 0.3522(2) 0.0604(14) Uani 1 1 d . . .
C11A C 0.8422(6) 0.7581(4) 0.5882(2) 0.0510(12) Uani 1 1 d . . .
C22A C 0.7441(6) 0.2063(4) 0.1132(2) 0.0576(14) Uani 1 1 d . . .
C23A C 0.6437(6) 0.2524(4) 0.0903(2) 0.0621(15) Uani 1 1 d . . .
H23A H 0.6557 0.2709 0.0545 0.074 Uiso 1 1 calc R . .
C2A C 0.8288(7) 0.2962(4) 0.3411(2) 0.0636(15) Uani 1 1 d . . .
H2A H 0.9111 0.2864 0.3608 0.076 Uiso 1 1 calc R . .
C11B C 0.6471(6) -0.2674(3) -0.5988(2) 0.0508(12) Uani 1 1 d . . .
C25A C 0.4275(9) 0.3202(6) 0.0887(3) 0.086(2) Uani 1 1 d . . .
C21B C 0.9444(13) 0.5664(5) -0.2131(4) 0.105(3) Uani 1 1 d . . .
C8A C 0.8334(6) 0.5634(4) 0.4785(2) 0.0508(12) Uani 1 1 d . . .
C24A C 0.5298(6) 0.2714(4) 0.1179(2) 0.0567(13) Uani 1 1 d . . .
C1B C 0.7847(7) 0.2471(4) -0.2966(3) 0.0633(15) Uani 1 1 d . . .
H1B H 0.7641 0.3027 -0.2888 0.076 Uiso 1 1 calc R . .
C20A C 0.3508(10) -0.0455(5) 0.0803(3) 0.087(2) Uani 1 1 d . . .
C12B C 0.6938(6) -0.3236(4) -0.6943(2) 0.0576(14) Uani 1 1 d . . .
C5B C 0.9192(7) 0.1461(4) -0.2775(3) 0.0649(16) Uani 1 1 d . . .
H5B H 0.9930 0.1298 -0.2562 0.078 Uiso 1 1 calc R . .
C18A C 0.4783(7) -0.0592(4) 0.1712(3) 0.0680(16) Uani 1 1 d . . .
H18A H 0.4674 -0.1199 0.1597 0.082 Uiso 1 1 calc R . .
C4A C 0.6605(7) 0.3827(4) 0.3224(3) 0.0663(16) Uani 1 1 d . . .
H4A H 0.6241 0.4330 0.3300 0.080 Uiso 1 1 calc R . .
C22B C 0.8916(7) 0.4670(4) -0.1974(2) 0.0635(15) Uani 1 1 d . . .
C3B C 0.7337(6) 0.1090(4) -0.3533(2) 0.0545(13) Uani 1 1 d . . .
C9A C 0.9597(6) 0.6240(3) 0.4667(2) 0.0485(12) Uani 1 1 d . . .
C16A C 0.6196(7) -0.0896(4) 0.2549(3) 0.0643(15) Uani 1 1 d . . .
C13B C 0.5676(7) -0.3803(4) -0.6815(2) 0.0603(14) Uani 1 1 d . . .
C21A C 0.8670(9) 0.1935(7) 0.0784(3) 0.091(2) Uani 1 1 d . . .
C6B C 0.6383(7) 0.0435(4) -0.3985(2) 0.0619(14) Uani 1 1 d . . .
H6B H 0.5598 0.0706 -0.4122 0.074 Uiso 1 1 calc R . .
C7B C 0.5627(7) -0.0474(4) -0.3759(2) 0.0626(15) Uani 1 1 d . . .
H7B1 H 0.5171 -0.0365 -0.3422 0.075 Uiso 1 1 calc R . .
H7B2 H 0.6375 -0.0794 -0.3668 0.075 Uiso 1 1 calc R . .
C19B C 1.1216(6) 0.3570(4) -0.0890(3) 0.0638(15) Uani 1 1 d . . .
C7A C 0.9551(8) 0.5301(5) 0.3712(3) 0.086(2) Uani 1 1 d . . .
H7A1 H 0.8835 0.5602 0.3560 0.103 Uiso 1 1 calc R . .
H7A2 H 1.0090 0.5139 0.3410 0.103 Uiso 1 1 calc R . .
C6A C 0.8739(8) 0.4467(5) 0.3952(3) 0.0792(19) Uani 1 1 d . . .
H6A H 0.9514 0.4210 0.4114 0.095 Uiso 1 1 calc R . .
C18B C 1.1202(7) 0.2710(5) -0.0748(3) 0.0712(17) Uani 1 1 d . . .
H18B H 1.1445 0.2610 -0.0384 0.085 Uiso 1 1 calc R . .
C17B C 1.0828(7) 0.1982(4) -0.1142(3) 0.0633(15) Uani 1 1 d . . .
C15A C 0.9694(12) 0.9021(7) 0.7676(3) 0.135(4) Uani 1 1 d . . .
H15A H 1.0527 0.8961 0.7915 0.162 Uiso 1 1 calc R . .
H15B H 0.9486 0.9589 0.7797 0.162 Uiso 1 1 calc R . .
C16B C 1.1051(11) 0.1067(6) -0.0978(3) 0.092(2) Uani 1 1 d . . .
C14A C 0.8542(11) 0.8366(8) 0.7784(3) 0.146(5) Uani 1 1 d . . .
H14A H 0.7993 0.8635 0.8041 0.175 Uiso 1 1 calc R . .
H14B H 0.8935 0.7936 0.7987 0.175 Uiso 1 1 calc R . .
C15B C 0.5429(11) -0.4525(6) -0.7677(3) 0.108(3) Uani 1 1 d . . .
H15C H 0.5906 -0.5020 -0.7667 0.130 Uiso 1 1 calc R . .
H15D H 0.4628 -0.4696 -0.7966 0.130 Uiso 1 1 calc R . .
C14B C 0.6427(13) -0.3790(12) -0.7826(5) 0.244(10) Uani 1 1 d . . .
H14C H 0.5866 -0.3406 -0.7995 0.293 Uiso 1 1 calc R . .
H14D H 0.6960 -0.3996 -0.8116 0.293 Uiso 1 1 calc R . .
C20B C 1.1772(9) 0.4361(6) -0.0457(3) 0.085(2) Uani 1 1 d . . .
F1A F 0.7552(4) -0.0880(3) 0.23868(19) 0.0962(13) Uani 1 1 d . . .
F2A F 0.6353(6) -0.0683(3) 0.30784(17) 0.1025(14) Uani 1 1 d . . .
F12A F 0.4625(5) 0.3416(4) 0.03863(19) 0.1180(18) Uani 1 1 d . . .
F3A F 0.5401(5) -0.1760(3) 0.2486(2) 0.1074(15) Uani 1 1 d . . .
F6A F 0.2439(5) -0.1213(3) 0.0834(2) 0.1153(16) Uani 1 1 d . . .
F12B F 0.5841(7) 0.4178(4) -0.0802(3) 0.156(3) Uani 1 1 d . . .
F11B F 0.5284(6) 0.2790(4) -0.0969(3) 0.165(3) Uani 1 1 d . . .
F5A F 0.4502(7) -0.0692(5) 0.0511(2) 0.157(3) Uani 1 1 d . . .
F7A F 0.9764(6) 0.1796(6) 0.1025(2) 0.175(3) Uani 1 1 d . . .
F4A F 0.2970(8) 0.0090(4) 0.0525(2) 0.152(3) Uani 1 1 d . . .
F2B F 1.0026(8) 0.0374(3) -0.1235(2) 0.136(2) Uani 1 1 d . . .
F11A F 0.4281(10) 0.3958(5) 0.1146(2) 0.177(3) Uani 1 1 d . . .
F8B F 0.8982(8) 0.5713(4) -0.2661(3) 0.148(2) Uani 1 1 d . . .
F10B F 0.7069(7) 0.3401(6) -0.0448(2) 0.163(3) Uani 1 1 d . . .
F10A F 0.2922(6) 0.2719(6) 0.0861(3) 0.189(4) Uani 1 1 d . . .
F4B F 1.1148(10) 0.4979(5) -0.0499(3) 0.203(4) Uani 1 1 d . . .
F9A F 0.8995(11) 0.2452(8) 0.0413(4) 0.258(6) Uani 1 1 d . . .
F9B F 0.8948(11) 0.6223(3) -0.1848(3) 0.232(5) Uani 1 1 d . . .
F8A F 0.8226(9) 0.1195(9) 0.0481(4) 0.251(6) Uani 1 1 d . . .
F1B F 1.2309(8) 0.0973(5) -0.1124(3) 0.174(3) Uani 1 1 d . . .
F6B F 1.1623(10) 0.4124(4) 0.0045(3) 0.186(3) Uani 1 1 d . . .
F7B F 1.0883(9) 0.5945(4) -0.2136(4) 0.180(3) Uani 1 1 d . . .
F5B F 1.3149(8) 0.4703(6) -0.0449(4) 0.244(5) Uani 1 1 d . . .
F3B F 1.0920(7) 0.0941(3) -0.04538(19) 0.1283(19) 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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 '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
O6A Cu1A O3A 174.54(17) . . ?
O6A Cu1A O4A 85.03(17) . . ?
O3A Cu1A O4A 90.65(16) . . ?
O6A Cu1A N1A 91.89(17) . . ?
O3A Cu1A N1A 91.71(16) . . ?
O4A Cu1A N1A 168.75(18) . . ?
O6A Cu1A O5A 89.42(15) . . ?
O3A Cu1A O5A 94.06(16) . . ?
O4A Cu1A O5A 91.71(18) . . ?
N1A Cu1A O5A 99.09(16) . . ?
O4B Cu1B O3B 89.46(17) . . ?
O4B Cu1B O6B 85.09(17) . . ?
O3B Cu1B O6B 173.36(18) . . ?
O4B Cu1B N1B 172.67(18) . . ?
O3B Cu1B N1B 92.18(17) . . ?
O6B Cu1B N1B 92.75(17) . . ?
O4B Cu1B O5B 90.19(16) . . ?
O3B Cu1B O5B 98.03(16) . . ?
O6B Cu1B O5B 85.81(15) . . ?
N1B Cu1B O5B 96.65(16) . . ?
C9A S2A C7A 97.6(3) . . ?
C8B S1B C6B 102.9(3) . . ?
C10A S4A C9A 94.2(2) . . ?
C9B S4B C10B 95.2(2) . . ?
C8B S3B C10B 94.5(2) . . ?
C12B S5B C11B 92.4(3) . . ?
C10A S3A C8A 94.1(2) . . ?
C9B S2B C7B 97.3(3) . . ?
C8A S1A C6A 102.3(3) . . ?
C13A S6A C11A 91.5(3) . . ?
C12A S5A C11A 91.7(3) . . ?
C13B S6B C11B 92.1(3) . . ?
C24A O6A Cu1A 122.9(3) . . ?
C1B N1B C5B 117.7(5) . . ?
C1B N1B Cu1B 120.7(4) . . ?
C5B N1B Cu1B 121.5(4) . . ?
C1A N1A C5A 117.6(5) . . ?
C1A N1A Cu1A 121.2(3) . . ?
C5A N1A Cu1A 120.7(4) . . ?
C17A O3A Cu1A 123.5(4) . . ?
C22B O6B Cu1B 121.7(4) . . ?
C19A O4A Cu1A 124.8(4) . . ?
C17B O3B Cu1B 125.2(4) . . ?
C19B O4B Cu1B 125.0(4) . . ?
C22A O5A Cu1A 118.5(4) . . ?
C24B O5B Cu1B 117.1(4) . . ?
C13A O2A C15A 110.4(5) . . ?
C12A O1A C14A 109.5(5) . . ?
C13B O2B C15B 109.7(6) . . ?
C12B O1B C14B 108.4(6) . . ?
C13A C12A O1A 125.2(5) . . ?
C13A C12A S5A 117.7(4) . . ?
O1A C12A S5A 117.1(4) . . ?
C11B C10B S4B 122.0(4) . . ?
C11B C10B S3B 123.7(4) . . ?
S4B C10B S3B 114.2(3) . . ?
C8B C9B S2B 127.4(4) . . ?
C8B C9B S4B 117.1(4) . . ?
S2B C9B S4B 115.2(3) . . ?
F11B C25B F12B 108.5(7) . . ?
F11B C25B F10B 105.0(7) . . ?
F12B C25B F10B 104.8(7) . . ?
F11B C25B C24B 113.0(6) . . ?
F12B C25B C24B 115.0(6) . . ?
F10B C25B C24B 109.9(6) . . ?
C12A C13A O2A 124.8(5) . . ?
C12A C13A S6A 118.0(4) . . ?
O2A C13A S6A 117.1(4) . . ?
N1A C1A C2A 123.3(5) . . ?
N1A C5A C4A 121.3(5) . . ?
O4A C19A C18A 126.9(6) . . ?
O4A C19A C20A 114.2(6) . . ?
C18A C19A C20A 118.8(6) . . ?
O3A C17A C18A 128.1(5) . . ?
O3A C17A C16A 113.0(5) . . ?
C18A C17A C16A 118.9(5) . . ?
C11A C10A S4A 122.8(4) . . ?
C11A C10A S3A 122.5(4) . . ?
S4A C10A S3A 114.6(3) . . ?
C3B C4B C5B 120.2(5) . . ?
O5B C24B C23B 127.4(5) . . ?
O5B C24B C25B 115.1(5) . . ?
C23B C24B C25B 117.5(5) . . ?
C9B C8B S3B 117.6(4) . . ?
C9B C8B S1B 128.6(4) . . ?
S3B C8B S1B 113.6(3) . . ?
C22B C23B C24B 123.2(5) . . ?
C1B C2B C3B 119.7(5) . . ?
C2A C3A C4A 116.8(5) . . ?
C2A C3A C6A 120.6(6) . . ?
C4A C3A C6A 122.7(6) . . ?
C10A C11A S6A 123.0(4) . . ?
C10A C11A S5A 122.1(4) . . ?
S6A C11A S5A 114.9(3) . . ?
O5A C22A C23A 128.2(5) . . ?
O5A C22A C21A 114.4(5) . . ?
C23A C22A C21A 117.4(6) . . ?
C24A C23A C22A 123.8(6) . . ?
C3A C2A C1A 120.0(6) . . ?
C10B C11B S6B 121.6(4) . . ?
C10B C11B S5B 123.1(4) . . ?
S6B C11B S5B 115.2(3) . . ?
F10A C25A F11A 105.5(8) . . ?
F10A C25A F12A 108.1(8) . . ?
F11A C25A F12A 105.6(7) . . ?
F10A C25A C24A 110.9(7) . . ?
F11A C25A C24A 112.2(7) . . ?
F12A C25A C24A 114.1(6) . . ?
F9B C21B F7B 110.6(10) . . ?
F9B C21B F8B 106.7(9) . . ?
F7B C21B F8B 102.9(7) . . ?
F9B C21B C22B 114.8(7) . . ?
F7B C21B C22B 112.2(8) . . ?
F8B C21B C22B 108.8(8) . . ?
C9A C8A S1A 128.4(4) . . ?
C9A C8A S3A 117.5(4) . . ?
S1A C8A S3A 113.8(3) . . ?
O6A C24A C23A 129.3(5) . . ?
O6A C24A C25A 111.7(5) . . ?
C23A C24A C25A 119.1(6) . . ?
N1B C1B C2B 123.3(5) . . ?
F4A C20A F5A 107.6(8) . . ?
F4A C20A F6A 107.8(7) . . ?
F5A C20A F6A 105.0(7) . . ?
F4A C20A C19A 114.1(6) . . ?
F5A C20A C19A 110.6(6) . . ?
F6A C20A C19A 111.2(6) . . ?
C13B C12B O1B 125.0(5) . . ?
C13B C12B S5B 117.6(4) . . ?
O1B C12B S5B 117.4(4) . . ?
N1B C5B C4B 122.1(5) . . ?
C19A C18A C17A 122.4(5) . . ?
C3A C4A C5A 120.9(5) . . ?
O6B C22B C23B 128.7(5) . . ?
O6B C22B C21B 113.6(6) . . ?
C23B C22B C21B 117.7(5) . . ?
C4B C3B C2B 116.8(5) . . ?
C4B C3B C6B 122.7(5) . . ?
C2B C3B C6B 120.4(5) . . ?
C8A C9A S2A 127.9(4) . . ?
C8A C9A S4A 117.0(4) . . ?
S2A C9A S4A 114.9(3) . . ?
F2A C16A F3A 106.5(6) . . ?
F2A C16A F1A 106.9(5) . . ?
F3A C16A F1A 105.9(5) . . ?
F2A C16A C17A 114.1(5) . . ?
F3A C16A C17A 112.7(5) . . ?
F1A C16A C17A 110.2(5) . . ?
C12B C13B O2B 125.5(6) . . ?
C12B C13B S6B 118.6(4) . . ?
O2B C13B S6B 115.9(5) . . ?
F9A C21A F7A 112.7(9) . . ?
F9A C21A F8A 97.1(9) . . ?
F7A C21A F8A 99.6(9) . . ?
F9A C21A C22A 116.6(7) . . ?
F7A C21A C22A 116.9(6) . . ?
F8A C21A C22A 110.5(8) . . ?
C7B C6B C3B 110.9(5) . . ?
C7B C6B S1B 114.6(4) . . ?
C3B C6B S1B 107.8(4) . . ?
C6B C7B S2B 112.3(4) . . ?
O4B C19B C18B 128.1(6) . . ?
O4B C19B C20B 113.2(6) . . ?
C18B C19B C20B 118.7(6) . . ?
C6A C7A S2A 114.5(5) . . ?
C7A C6A C3A 113.1(6) . . ?
C7A C6A S1A 119.7(5) . . ?
C3A C6A S1A 107.5(4) . . ?
C19B C18B C17B 120.6(6) . . ?
O3B C17B C18B 127.5(6) . . ?
O3B C17B C16B 114.5(6) . . ?
C18B C17B C16B 118.0(6) . . ?
C14A C15A O2A 123.6(7) . . ?
F1B C16B F3B 110.7(7) . . ?
F1B C16B F2B 105.3(7) . . ?
F3B C16B F2B 105.2(8) . . ?
F1B C16B C17B 111.0(7) . . ?
F3B C16B C17B 113.1(6) . . ?
F2B C16B C17B 111.2(6) . . ?
C15A C14A O1A 124.7(8) . . ?
C14B C15B O2B 119.0(8) . . ?
C15B C14B O1B 122.7(12) . . ?
F4B C20B F5B 108.6(9) . . ?
F4B C20B F6B 105.3(7) . . ?
F5B C20B F6B 101.1(8) . . ?
F4B C20B C19B 114.3(7) . . ?
F5B C20B C19B 112.4(6) . . ?
F6B C20B C19B 114.0(7) . . ?
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
Cu1A O6A 1.939(4) . ?
Cu1A O3A 1.950(3) . ?
Cu1A O4A 1.956(4) . ?
Cu1A N1A 1.982(4) . ?
Cu1A O5A 2.200(4) . ?
Cu1B O4B 1.950(4) . ?
Cu1B O3B 1.954(4) . ?
Cu1B O6B 1.961(4) . ?
Cu1B N1B 1.990(4) . ?
Cu1B O5B 2.239(4) . ?
S2A C9A 1.740(5) . ?
S2A C7A 1.800(6) . ?
S1B C8B 1.755(5) . ?
S1B C6B 1.811(6) . ?
S4A C10A 1.752(5) . ?
S4A C9A 1.761(5) . ?
S4B C9B 1.747(5) . ?
S4B C10B 1.753(5) . ?
S3B C8B 1.755(5) . ?
S3B C10B 1.762(5) . ?
S5B C12B 1.757(6) . ?
S5B C11B 1.761(5) . ?
S3A C10A 1.753(5) . ?
S3A C8A 1.756(5) . ?
S2B C9B 1.744(5) . ?
S2B C7B 1.803(6) . ?
S1A C8A 1.744(5) . ?
S1A C6A 1.778(7) . ?
S6A C13A 1.756(6) . ?
S6A C11A 1.757(5) . ?
S5A C12A 1.759(6) . ?
S5A C11A 1.759(6) . ?
S6B C13B 1.756(6) . ?
S6B C11B 1.758(5) . ?
O6A C24A 1.269(6) . ?
N1B C1B 1.322(7) . ?
N1B C5B 1.332(7) . ?
N1A C1A 1.327(7) . ?
N1A C5A 1.341(6) . ?
O3A C17A 1.270(6) . ?
O6B C22B 1.277(6) . ?
O4A C19A 1.250(7) . ?
O3B C17B 1.262(7) . ?
O4B C19B 1.254(7) . ?
O5A C22A 1.235(7) . ?
O5B C24B 1.238(6) . ?
O2A C13A 1.366(6) . ?
O2A C15A 1.413(8) . ?
O1A C12A 1.379(7) . ?
O1A C14A 1.393(8) . ?
O2B C13B 1.372(7) . ?
O2B C15B 1.435(9) . ?
O1B C12B 1.373(7) . ?
O1B C14B 1.402(10) . ?
C12A C13A 1.319(8) . ?
C10B C11B 1.345(7) . ?
C9B C8B 1.344(7) . ?
C25B F11B 1.251(8) . ?
C25B F12B 1.275(7) . ?
C25B F10B 1.292(8) . ?
C25B C24B 1.523(8) . ?
C1A C2A 1.371(8) . ?
C5A C4A 1.380(8) . ?
C19A C18A 1.364(8) . ?
C19A C20A 1.534(9) . ?
C17A C18A 1.370(8) . ?
C17A C16A 1.521(8) . ?
C10A C11A 1.351(7) . ?
C4B C3B 1.376(8) . ?
C4B C5B 1.387(8) . ?
C24B C23B 1.398(7) . ?
C23B C22B 1.376(8) . ?
C2B C1B 1.377(8) . ?
C2B C3B 1.378(7) . ?
C3A C2A 1.368(8) . ?
C3A C4A 1.374(8) . ?
C3A C6A 1.521(8) . ?
C22A C23A 1.413(8) . ?
C22A C21A 1.506(9) . ?
C23A C24A 1.369(8) . ?
C25A F10A 1.272(9) . ?
C25A F11A 1.284(10) . ?
C25A F12A 1.309(8) . ?
C25A C24A 1.518(8) . ?
C21B F9B 1.265(8) . ?
C21B F7B 1.292(11) . ?
C21B F8B 1.349(11) . ?
C21B C22B 1.529(9) . ?
C8A C9A 1.337(7) . ?
C20A F4A 1.274(9) . ?
C20A F5A 1.308(9) . ?
C20A F6A 1.313(8) . ?
C12B C13B 1.318(8) . ?
C3B C6B 1.521(7) . ?
C16A F2A 1.304(7) . ?
C16A F3A 1.321(7) . ?
C16A F1A 1.334(7) . ?
C21A F9A 1.219(9) . ?
C21A F7A 1.218(8) . ?
C21A F8A 1.275(12) . ?
C6B C7B 1.514(8) . ?
C19B C18B 1.362(9) . ?
C19B C20B 1.524(9) . ?
C7A C6A 1.454(9) . ?
C18B C17B 1.389(8) . ?
C17B C16B 1.526(9) . ?
C15A C14A 1.300(11) . ?
C16B F1B 1.281(9) . ?
C16B F3B 1.304(8) . ?
C16B F2B 1.324(10) . ?
C15B C14B 1.326(14) . ?
C20B F4B 1.233(9) . ?
C20B F5B 1.245(9) . ?
C20B F6B 1.291(10) . ?
