#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325655.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_4325655
loop_
_publ_author_name
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
_publ_section_title
;
 Relationship between the Thermally Induced Reorientations of Aromatic
 Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the
 Character of the Magnetic Anomaly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6597
_journal_page_last               6609
_journal_paper_doi               10.1021/ic200444e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C28 H27 Cu F15 N4 O6'
_chemical_formula_weight         864.08
_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                98.223(6)
_cell_angle_beta                 97.348(6)
_cell_angle_gamma                111.840(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0848(11)
_cell_length_b                   13.4222(13)
_cell_length_c                   13.4220(13)
_cell_measurement_temperature    240
_cell_volume                     1798.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22271
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.7491
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       bulk
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         8561
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                4606
_reflns_number_total             8561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_60.cif
_cod_data_source_block           f3f3240
_cod_database_code               4325655
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 0.0000 0.5000 0.5000 0.04184(14) Uani 1 2 d S . .
O1 O -0.12575(16) 0.47323(13) 0.37316(12) 0.0464(4) Uani 1 1 d . . .
C1 C -0.2942(4) 0.4799(3) 0.2543(3) 0.0682(9) Uani 1 1 d . . .
F1 F -0.2163(11) 0.5119(13) 0.1938(8) 0.150(6) Uani 0.50 1 d P . .
F2 F -0.3728(14) 0.5271(10) 0.2386(10) 0.113(5) Uani 0.50 1 d P . .
F3 F -0.3691(16) 0.3764(13) 0.2232(10) 0.168(7) Uani 0.50 1 d P . .
F1A F -0.2166(12) 0.5373(9) 0.1989(9) 0.140(6) Uani 0.50 1 d P . .
F2A F -0.4004(11) 0.5013(12) 0.2516(10) 0.130(6) Uani 0.50 1 d P . .
F3A F -0.3272(13) 0.3782(11) 0.2111(6) 0.086(3) Uani 0.50 1 d P . .
C2 C -0.2190(3) 0.5045(2) 0.3653(2) 0.0480(7) Uani 1 1 d . . .
C3 C -0.2592(3) 0.5565(2) 0.4425(2) 0.0581(7) Uani 1 1 d . . .
H3A H -0.3302 0.5760 0.4256 0.070 Uiso 1 1 calc R . .
C4 C -0.1972(3) 0.5804(2) 0.5439(2) 0.0490(7) Uani 1 1 d . . .
C5 C -0.2468(4) 0.6414(4) 0.6245(3) 0.0715(9) Uani 1 1 d . . .
F4 F -0.2042(12) 0.7386(6) 0.6284(9) 0.138(4) Uani 0.50 1 d P . .
F5 F -0.3836(7) 0.6029(7) 0.5964(7) 0.107(3) Uani 0.50 1 d P . .
F6 F -0.2364(13) 0.6130(12) 0.7096(8) 0.128(6) Uani 0.50 1 d P . .
F4A F -0.1355(7) 0.7382(8) 0.6766(7) 0.102(3) Uani 0.50 1 d P . .
F5A F -0.3284(11) 0.6791(10) 0.5910(6) 0.130(4) Uani 0.50 1 d P . .
F6A F -0.2775(13) 0.5915(9) 0.6973(10) 0.117(5) Uani 0.50 1 d P . .
O2 O -0.10189(16) 0.55995(13) 0.58126(13) 0.0463(4) Uani 1 1 d . . .
Cu2 Cu -0.5000 0.0000 0.0000 0.04933(15) Uani 1 2 d S . .
O3 O -0.64650(16) 0.00529(14) 0.06211(13) 0.0507(5) Uani 1 1 d . . .
C6 C -0.7948(4) 0.0673(3) 0.1296(3) 0.0698(9) Uani 1 1 d . . .
F7 F -0.8205(15) 0.1531(11) 0.1535(12) 0.136(6) Uani 0.50 1 d P . .
F8 F -0.7697(18) 0.0382(14) 0.2133(12) 0.107(5) Uani 0.50 1 d P . .
F9 F -0.9005(10) -0.0067(13) 0.0733(9) 0.158(7) Uani 0.50 1 d P . .
F7A F -0.756(2) 0.0779(16) 0.2263(12) 0.140(7) Uani 0.50 1 d P . .
F8A F -0.8902(11) -0.0304(9) 0.0990(11) 0.141(5) Uani 0.50 1 d P . .
F9A F -0.8518(12) 0.1339(14) 0.1188(11) 0.118(5) Uani 0.50 1 d P . .
C7 C -0.6812(3) 0.0849(2) 0.07119(19) 0.0497(7) Uani 1 1 d . . .
C8 C -0.6295(3) 0.1799(2) 0.0359(2) 0.0619(8) Uani 1 1 d . . .
H8A H -0.6632 0.2331 0.0500 0.074 Uiso 1 1 calc R . .
C9 C -0.5287(3) 0.2000(2) -0.02015(19) 0.0526(7) Uani 1 1 d . . .
C10 C -0.4783(5) 0.3095(3) -0.0558(3) 0.0736(10) Uani 1 1 d . . .
F10 F -0.4813(12) 0.3870(6) 0.0077(6) 0.093(3) Uani 0.50 1 d P . .
F11 F -0.5561(11) 0.2958(9) -0.1452(9) 0.139(5) Uani 0.50 1 d P . .
F12 F -0.3569(12) 0.3380(9) -0.0696(14) 0.163(7) Uani 0.50 1 d P . .
F10A F -0.5418(18) 0.3735(11) -0.0313(11) 0.188(6) Uani 0.50 1 d P . .
F11A F -0.4832(12) 0.3021(8) -0.1488(6) 0.092(3) Uani 0.50 1 d P . .
F12A F -0.3554(13) 0.3675(9) -0.0172(10) 0.165(7) Uani 0.50 1 d P . .
O4 O -0.47231(18) 0.13818(14) -0.04643(13) 0.0532(5) Uani 1 1 d . . .
O01 O -0.09670(16) 0.31456(13) 0.51939(13) 0.0498(5) Uani 1 1 d . . .
N1 N -0.22036(19) 0.26495(16) 0.52486(15) 0.0430(5) Uani 1 1 d . . .
C01 C -0.2636(3) 0.2494(2) 0.62491(19) 0.0516(7) Uani 1 1 d . . .
C02 C -0.2249(3) 0.1587(3) 0.6571(2) 0.0719(9) Uani 1 1 d . . .
H02A H -0.2698 0.0923 0.6059 0.108 Uiso 1 1 calc R . .
H02B H -0.2497 0.1462 0.7216 0.108 Uiso 1 1 calc R . .
H02C H -0.1308 0.1806 0.6641 0.108 Uiso 1 1 calc R . .
C03 C -0.1923(3) 0.3545(2) 0.7063(2) 0.0721(9) Uani 1 1 d . . .
H03A H -0.0997 0.3689 0.7225 0.108 Uiso 1 1 calc R . .
H03B H -0.2291 0.3462 0.7671 0.108 Uiso 1 1 calc R . .
H03C H -0.2031 0.4145 0.6808 0.108 Uiso 1 1 calc R . .
C04 C -0.4154(3) 0.2135(2) 0.59123(19) 0.0504(7) Uani 1 1 d . . .
C05 C -0.4603(3) 0.3077(2) 0.5976(2) 0.0703(9) Uani 1 1 d . . .
H05A H -0.4045 0.3636 0.5670 0.106 Uiso 1 1 calc R . .
H05B H -0.4544 0.3378 0.6683 0.106 Uiso 1 1 calc R . .
H05C H -0.5504 0.2814 0.5615 0.106 Uiso 1 1 calc R . .
C06 C -0.5011(3) 0.1235(2) 0.6397(2) 0.0705(9) Uani 1 1 d . . .
H06A H -0.5930 0.1072 0.6147 0.106 Uiso 1 1 calc R . .
H06B H -0.4805 0.1478 0.7130 0.106 Uiso 1 1 calc R . .
H06C H -0.4841 0.0588 0.6219 0.106 Uiso 1 1 calc R . .
N2 N -0.4332(2) 0.16837(17) 0.47888(16) 0.0482(5) Uani 1 1 d . . .
O02 O -0.54770(17) 0.11213(16) 0.42259(14) 0.0641(5) Uani 1 1 d . . .
C07 C -0.3184(2) 0.20646(19) 0.44405(18) 0.0417(6) Uani 1 1 d . . .
C08 C -0.3057(2) 0.18502(18) 0.33914(18) 0.0398(6) Uani 1 1 d . . .
C09 C -0.4043(2) 0.1181(2) 0.25327(18) 0.0457(6) Uani 1 1 d . . .
H09A H -0.4929 0.0808 0.2560 0.055 Uiso 1 1 calc R . .
N3 N -0.3562(2) 0.11470(16) 0.16872(15) 0.0477(5) Uani 1 1 d . . .
N4 N -0.2248(2) 0.18088(17) 0.19831(16) 0.0494(5) Uani 1 1 d . . .
C041 C -0.1381(3) 0.1985(3) 0.1234(2) 0.0705(9) Uani 1 1 d D . .
H04A H -0.0671 0.1755 0.1442 0.085 Uiso 1 1 calc R . .
H04B H -0.1886 0.1524 0.0573 0.085 Uiso 1 1 calc R . .
C042 C -0.0802(5) 0.3121(4) 0.1118(4) 0.1313(17) Uani 1 1 d D . .
H04C H -0.0120 0.3562 0.1714 0.158 Uiso 1 1 calc R . .
H04D H -0.1480 0.3415 0.1061 0.158 Uiso 1 1 calc R . .
C043 C -0.0133(7) 0.3167(6) 0.0038(8) 0.222(5) Uani 1 1 d D . .
H04Y H -0.0190 0.2452 -0.0285 0.266 Uiso 1 1 calc R . .
H04Z H -0.0540 0.3465 -0.0458 0.266 Uiso 1 1 calc R . .
C044 C 0.0941(10) 0.3756(11) 0.0408(7) 0.309(7) Uani 1 1 d D . .
H04E H 0.1507 0.3745 -0.0075 0.463 Uiso 1 1 calc R . .
H04F H 0.1230 0.3528 0.1007 0.463 Uiso 1 1 calc R . .
H04G H 0.0981 0.4486 0.0600 0.463 Uiso 1 1 calc R . .
C010 C -0.1923(2) 0.2228(2) 0.29869(19) 0.0471(6) Uani 1 1 d . . .
H01A H -0.1081 0.2693 0.3353 0.057 Uiso 1 1 calc R . .
C1S C 0.144(2) 0.1316(18) 0.7021(13) 0.095(7) Uani 0.50 1 d P A 1
F2S F 0.0647(13) 0.1367(13) 0.7603(8) 0.146(4) Uani 0.50 1 d P A 1
F3S F 0.2421(7) 0.2148(8) 0.6994(7) 0.132(3) Uani 0.50 1 d P A 1
F1S F 0.2306(9) 0.0644(9) 0.7406(9) 0.139(3) Uani 0.50 1 d P A 1
C2S C 0.055(3) 0.064(3) 0.600(4) 0.17(2) Uani 0.50 1 d P . 1
C3S C 0.0521(15) -0.0483(14) 0.5705(15) 0.084(4) Uani 0.50 1 d P B 1
H3SA H 0.0938 -0.0777 0.6154 0.101 Uiso 0.50 1 calc PR B 1
C4S C -0.0096(13) -0.1014(10) 0.4815(15) 0.081(4) Uani 0.50 1 d P . 1
H4SA H -0.0270 -0.1759 0.4690 0.097 Uiso 0.50 1 calc PR . 1
C1SA C 0.130(3) 0.089(2) 0.701(4) 0.18(2) Uani 0.50 1 d P C 2
F1SA F 0.199(2) 0.086(2) 0.7475(14) 0.277(15) Uani 0.50 1 d P C 2
F2SA F 0.073(2) 0.057(3) 0.7730(13) 0.433(19) Uani 0.50 1 d P C 2
F3SA F 0.143(3) 0.2018(18) 0.7304(15) 0.333(12) Uani 0.50 1 d P C 2
C2SA C 0.0721(19) 0.0493(18) 0.5924(13) 0.067(4) Uani 0.50 1 d P . 2
C3SA C -0.003(3) -0.051(3) 0.568(2) 0.262(15) Uani 0.50 1 d P D 2
H3SB H -0.0112 -0.0917 0.6193 0.314 Uiso 0.50 1 calc PR D 2
C4SA C -0.076(2) -0.109(2) 0.465(3) 0.290(17) Uani 0.50 1 d P . 2
H4SB H -0.1213 -0.1847 0.4469 0.348 Uiso 0.50 1 calc PR . 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'
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'
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'
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
O1 Cu1 O1 180.00(6) . 2_566
O1 Cu1 O2 91.56(7) . .
O1 Cu1 O2 88.44(7) 2_566 .
O1 Cu1 O2 88.44(7) . 2_566
O1 Cu1 O2 91.57(7) 2_566 2_566
O2 Cu1 O2 180.0 . 2_566
O1 Cu1 O01 93.30(6) . .
O1 Cu1 O01 86.70(6) 2_566 .
O2 Cu1 O01 98.45(7) . .
O2 Cu1 O01 81.55(7) 2_566 .
O1 Cu1 O01 86.70(6) . 2_566
O1 Cu1 O01 93.30(6) 2_566 2_566
O2 Cu1 O01 81.55(7) . 2_566
O2 Cu1 O01 98.45(7) 2_566 2_566
O01 Cu1 O01 180.0 . 2_566
C2 O1 Cu1 125.04(16) . .
F1 C1 F2 102.8(9) . .
F1 C1 F3 110.4(10) . .
F2 C1 F3 104.0(9) . .
F1 C1 F3A 91.1(9) . .
F2 C1 F3A 120.9(8) . .
F3 C1 F3A 22.4(12) . .
F1 C1 F2A 120.9(9) . .
F2 C1 F2A 19.7(12) . .
F3 C1 F2A 89.5(9) . .
F3A C1 F2A 109.7(9) . .
F1 C1 F1A 15.0(11) . .
F2 C1 F1A 90.9(9) . .
F3 C1 F1A 123.0(10) . .
F3A C1 F1A 105.2(9) . .
F2A C1 F1A 110.1(9) . .
F1 C1 C2 111.8(6) . .
F2 C1 C2 116.1(6) . .
F3 C1 C2 111.2(7) . .
F3A C1 C2 110.6(5) . .
F2A C1 C2 110.9(7) . .
F1A C1 C2 110.2(6) . .
F3A F3 C1 79(3) . .
F3 F3A C1 79(3) . .
O1 C2 C3 128.0(2) . .
O1 C2 C1 113.3(3) . .
C3 C2 C1 118.7(3) . .
C4 C3 C2 122.0(2) . .
O2 C4 C3 128.2(3) . .
O2 C4 C5 113.5(2) . .
C3 C4 C5 118.3(3) . .
F4 C5 F5A 63.5(6) . .
F4 C5 F6 115.5(9) . .
F5A C5 F6 125.8(8) . .
F4 C5 F6A 127.6(8) . .
F5A C5 F6A 113.9(9) . .
F6 C5 F6A 19.7(10) . .
F4 C5 F5 106.6(7) . .
F5A C5 F5 43.9(5) . .
F6 C5 F5 100.2(8) . .
F6A C5 F5 81.5(8) . .
F4 C5 F4A 40.7(6) . .
F5A C5 F4A 102.3(7) . .
F6 C5 F4A 83.6(7) . .
F6A C5 F4A 101.8(7) . .
F5 C5 F4A 140.3(5) . .
F4 C5 C4 112.9(5) . .
F5A C5 C4 116.8(4) . .
F6 C5 C4 112.4(7) . .
F6A C5 C4 113.1(7) . .
F5 C5 C4 108.1(4) . .
F4A C5 C4 106.7(5) . .
F4A F4 C5 82.5(11) . .
F4A F4 F5A 138.6(15) . .
C5 F4 F5A 60.3(5) . .
F5A F5 C5 61.0(7) . .
F5A F5 F6A 98.0(9) . .
C5 F5 F6A 46.4(5) . .
F4 F4A C5 56.8(7) . .
F5 F5A C5 75.0(8) . .
F5 F5A F4 129.8(12) . .
C5 F5A F4 56.2(5) . .
C5 F6A F5 52.1(5) . .
C4 O2 Cu1 124.46(16) . .
O3 Cu2 O3 180.0 . 2_455
O3 Cu2 O4 87.73(8) . 2_455
O3 Cu2 O4 92.27(7) 2_455 2_455
O3 Cu2 O4 92.27(8) . .
O3 Cu2 O4 87.73(7) 2_455 .
O4 Cu2 O4 180.0 2_455 .
O3 Cu2 N3 85.39(7) . .
O3 Cu2 N3 94.61(7) 2_455 .
O4 Cu2 N3 92.70(7) 2_455 .
O4 Cu2 N3 87.30(7) . .
C7 O3 Cu2 124.89(18) . .
F8 C6 F9 109.6(11) . .
F8 C6 F9A 124.5(10) . .
F9 C6 F9A 86.1(9) . .
F8 C6 F7A 22.3(14) . .
F9 C6 F7A 126.2(11) . .
F9A C6 F7A 107.2(11) . .
F8 C6 F7 106.5(10) . .
F9 C6 F7 106.3(10) . .
F9A C6 F7 22.8(11) . .
F7A C6 F7 86.5(11) . .
F8 C6 F8A 86.8(11) . .
F9 C6 F8A 23.7(12) . .
F9A C6 F8A 104.8(9) . .
F7A C6 F8A 105.8(11) . .
F7 C6 F8A 120.9(9) . .
F8 C6 C7 111.1(8) . .
F9 C6 C7 108.9(7) . .
F9A C6 C7 113.0(8) . .
F7A C6 C7 112.4(9) . .
F7 C6 C7 114.3(7) . .
F8A C6 C7 113.1(5) . .
F9A F7 C6 78(3) . .
F9A F7 F7A 120(3) . .
C6 F7 F7A 46.5(7) . .
F7A F8 C6 80(3) . .
F7A F8 F8A 120(4) . .
C6 F8 F8A 47.4(8) . .
F8A F9 C6 81.6(19) . .
F8A F9 F9A 118(2) . .
C6 F9 F9A 47.2(6) . .
F8 F7A C6 78(3) . .
F8 F7A F7 120(4) . .
C6 F7A F7 47.0(7) . .
F9 F8A C6 75(2) . .
F9 F8A F8 119(2) . .
C6 F8A F8 45.8(6) . .
F7 F9A C6 79(2) . .
F7 F9A F9 121(3) . .
C6 F9A F9 46.7(6) . .
O3 C7 C8 127.8(3) . .
O3 C7 C6 112.5(3) . .
C8 C7 C6 119.7(3) . .
C7 C8 C9 122.8(3) . .
O4 C9 C8 127.4(3) . .
O4 C9 C10 114.3(3) . .
C8 C9 C10 118.3(3) . .
F11A C10 F10 127.6(6) . .
F11A C10 F12A 103.3(7) . .
F10 C10 F12A 76.7(8) . .
F11A C10 F12 73.4(7) . .
F10 C10 F12 107.3(8) . .
F12A C10 F12 33.8(7) . .
F11A C10 F10A 104.8(7) . .
F10 C10 F10A 33.1(7) . .
F12A C10 F10A 105.7(9) . .
F12 C10 F10A 128.5(8) . .
F11A C10 F11 35.6(6) . .
F10 C10 F11 109.6(7) . .
F12A C10 F11 133.8(7) . .
F12 C10 F11 108.4(8) . .
F10A C10 F11 78.0(8) . .
F11A C10 C9 115.5(5) . .
F10 C10 C9 112.3(5) . .
F12A C10 C9 112.1(6) . .
F12 C10 C9 112.0(5) . .
F10A C10 C9 114.3(6) . .
F11 C10 C9 107.2(6) . .
F10A F10 C10 78.6(12) . .
F10A F10 F12A 123.6(17) . .
C10 F10 F12A 52.3(6) . .
F11A F11 C10 65.3(11) . .
F11A F11 F10A 105.1(14) . .
C10 F11 F10A 51.0(6) . .
F12A F12 C10 71.8(14) . .
F12A F12 F11A 117.0(18) . .
C10 F12 F11A 51.2(5) . .
F10 F10A C10 68.3(14) . .
F10 F10A F11 117.1(18) . .
C10 F10A F11 51.0(5) . .
F11 F11A C10 79.1(12) . .
F11 F11A F12 133.4(15) . .
C10 F11A F12 55.4(5) . .
F12 F12A C10 74.4(13) . .
F12 F12A F10 120.3(18) . .
C10 F12A F10 51.0(6) . .
C9 O4 Cu2 124.11(18) . .
N1 O01 Cu1 123.67(14) . .
O01 N1 C07 124.6(2) . .
O01 N1 C01 122.25(19) . .
C07 N1 C01 112.18(19) . .
N1 C01 C03 110.6(2) . .
N1 C01 C02 106.3(2) . .
C03 C01 C02 109.4(2) . .
N1 C01 C04 100.50(19) . .
C03 C01 C04 115.9(2) . .
C02 C01 C04 113.5(2) . .
N2 C04 C05 106.1(2) . .
N2 C04 C06 108.8(2) . .
C05 C04 C06 111.0(2) . .
N2 C04 C01 100.2(2) . .
C05 C04 C01 114.3(2) . .
C06 C04 C01 115.4(2) . .
O02 N2 C07 125.2(2) . .
O02 N2 C04 121.9(2) . .
C07 N2 C04 112.31(19) . .
N1 C07 N2 108.0(2) . .
N1 C07 C08 126.7(2) . .
N2 C07 C08 125.3(2) . .
C010 C08 C09 103.5(2) . .
C010 C08 C07 128.0(2) . .
C09 C08 C07 128.4(2) . .
N3 C09 C08 112.0(2) . .
C09 N3 N4 105.02(19) . .
C09 N3 Cu2 121.56(15) . .
N4 N3 Cu2 133.42(15) . .
C010 N4 N3 111.4(2) . .
C010 N4 C041 127.8(2) . .
N3 N4 C041 120.7(2) . .
C042 C041 N4 113.7(3) . .
C041 C042 C043 109.0(4) . .
C044 C043 C042 98.7(10) . .
N4 C010 C08 108.1(2) . .
F3S C1S F2S 121.1(19) . .
F3S C1S C2S 117(2) . .
F2S C1S C2S 104.7(19) . .
F3S C1S F1S 94.5(14) . .
F2S C1S F1S 111.8(15) . .
C2S C1S F1S 107(2) . .
C1S C2S C4S 128(3) . 2_556
C1S C2S C3S 116(3) . .
C4S C2S C3S 114(3) 2_556 .
C4S C3S C2S 117(2) . .
C3S C4S C2S 128.7(18) . 2_556
F1SA C1SA F2SA 78(4) . .
F1SA C1SA F3SA 103(4) . .
F2SA C1SA F3SA 94(3) . .
F1SA C1SA C2SA 138(3) . .
F2SA C1SA C2SA 125(2) . .
F3SA C1SA C2SA 109(3) . .
C1SA F1SA F2SA 61(3) . .
C1SA F2SA F1SA 41(2) . .
C4SA C2SA C3SA 122(2) 2_556 .
C4SA C2SA C1SA 123(3) 2_556 .
C3SA C2SA C1SA 114(2) . .
C2SA C3SA C4SA 125(2) . .
C2SA C4SA C3SA 113(2) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9534(16) .
Cu1 O1 1.9534(16) 2_566
Cu1 O2 1.9629(17) .
Cu1 O2 1.9629(17) 2_566
Cu1 O01 2.3841(17) .
Cu1 O01 2.3841(17) 2_566
O1 C2 1.250(3) .
C1 F1 1.262(11) .
C1 F2 1.268(10) .
C1 F3 1.297(15) .
C1 F3A 1.297(12) .
C1 F2A 1.309(11) .
C1 F1A 1.313(11) .
C1 C2 1.536(4) .
F3 F3A 0.50(3) .
C2 C3 1.379(4) .
C3 C4 1.378(3) .
C4 O2 1.251(3) .
C4 C5 1.540(4) .
C5 F4 1.201(7) .
C5 F5A 1.256(7) .
C5 F6 1.261(11) .
C5 F6A 1.274(11) .
C5 F5 1.387(8) .
C5 F4A 1.423(9) .
F4 F4A 0.936(12) .
F4 F5A 1.294(12) .
F5 F5A 0.996(11) .
F5 F6A 1.739(15) .
Cu2 O3 1.9371(17) .
Cu2 O3 1.9371(17) 2_455
Cu2 O4 1.9694(18) 2_455
Cu2 O4 1.9695(18) .
Cu2 N3 2.5084(19) .
O3 C7 1.259(3) .
C6 F8 1.272(13) .
C6 F9 1.275(11) .
C6 F9A 1.286(13) .
C6 F7A 1.284(16) .
C6 F7 1.293(12) .
C6 F8A 1.307(11) .
C6 C7 1.530(4) .
F7 F9A 0.51(3) .
F7 F7A 1.77(2) .
F8 F7A 0.49(3) .
F8 F8A 1.77(2) .
F9 F8A 0.53(3) .
F9 F9A 1.75(2) .
C7 C8 1.370(4) .
C8 C9 1.392(4) .
C9 O4 1.250(3) .
C9 C10 1.535(4) .
C10 F11A 1.231(8) .
C10 F10 1.261(9) .
C10 F12A 1.282(11) .
C10 F12 1.301(10) .
C10 F10A 1.330(11) .
C10 F11 1.331(10) .
F10 F10A 0.741(17) .
F10 F12A 1.579(18) .
F11 F11A 0.790(13) .
F11 F10A 1.676(16) .
F12 F12A 0.752(16) .
F12 F11A 1.514(15) .
O01 N1 1.299(2) .
N1 C07 1.339(3) .
N1 C01 1.499(3) .
C01 C03 1.522(4) .
C01 C02 1.532(4) .
C01 C04 1.552(4) .
C04 N2 1.501(3) .
C04 C05 1.518(4) .
C04 C06 1.521(4) .
N2 O02 1.277(2) .
N2 C07 1.354(3) .
C07 C08 1.432(3) .
C08 C010 1.382(3) .
C08 C09 1.407(3) .
C09 N3 1.316(3) .
N3 N4 1.363(3) .
N4 C010 1.330(3) .
N4 C041 1.462(3) .
C041 C042 1.458(5) .
C042 C043 1.710(9) .
C043 C044 1.151(9) .
C1S F3S 1.25(2) .
C1S F2S 1.26(2) .
C1S C2S 1.52(4) .
C1S F1S 1.63(2) .
C2S C4S 1.38(5) 2_556
C2S C3S 1.49(4) .
C3S C4S 1.26(2) .
C4S C2S 1.38(5) 2_556
C1SA F1SA 0.94(4) .
C1SA F2SA 1.26(4) .
C1SA F3SA 1.46(3) .
C1SA C2SA 1.45(5) .
F1SA F2SA 1.41(2) .
C2SA C4SA 1.19(3) 2_556
C2SA C3SA 1.26(4) .
C3SA C4SA 1.44(4) .
C4SA C2SA 1.19(3) 2_556
