#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325654.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_4325654
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                98.900(5)
_cell_angle_beta                 96.585(5)
_cell_angle_gamma                112.372(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8445(10)
_cell_length_b                   13.3049(11)
_cell_length_c                   13.3647(11)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.35
_cell_volume                     1729.6(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      120(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23950
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.659
_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         0.480
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                6481
_reflns_number_total             9938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_59.cif
_cod_data_source_block           f3f3120
_cod_database_code               4325654
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 0.01879(9) Uani 1 2 d S . .
O1 O -0.12950(12) 0.47203(10) 0.37378(9) 0.0209(3) Uani 1 1 d . . .
C1 C -0.3021(2) 0.47835(17) 0.25602(15) 0.0271(4) Uani 1 1 d . . .
F1 F -0.21862(12) 0.53031(11) 0.19751(9) 0.0446(3) Uani 1 1 d . . .
F2 F -0.399(2) 0.505(2) 0.2503(16) 0.043(4) Uani 0.50 1 d P . .
F3 F -0.357(3) 0.365(2) 0.2245(13) 0.037(3) Uani 0.50 1 d P . .
F2A F -0.410(2) 0.5151(19) 0.2486(16) 0.037(2) Uani 0.50 1 d P . .
F3A F -0.348(3) 0.374(2) 0.2060(13) 0.0309(19) Uani 0.50 1 d P . .
C2 C -0.22557(18) 0.50265(14) 0.36708(14) 0.0215(4) Uani 1 1 d . . .
C3 C -0.26732(19) 0.55547(16) 0.44581(14) 0.0251(4) Uani 1 1 d . . .
H3A H -0.3421 0.5746 0.4297 0.030 Uiso 1 1 calc R . .
C4 C -0.20159(18) 0.58084(15) 0.54780(14) 0.0218(4) Uani 1 1 d . . .
C5 C -0.2498(2) 0.64338(19) 0.62998(16) 0.0313(5) Uani 1 1 d . . .
F4 F -0.1915(7) 0.7478(6) 0.6396(6) 0.068(2) Uani 0.50 1 d P . .
F5 F -0.3867(8) 0.6152(6) 0.6004(8) 0.057(2) Uani 0.50 1 d P . .
F6 F -0.2405(14) 0.6112(11) 0.7162(10) 0.060(3) Uani 0.50 1 d P . .
F4A F -0.1422(7) 0.7463(7) 0.6725(6) 0.0566(17) Uani 0.50 1 d P . .
F5A F -0.3515(8) 0.6634(6) 0.5984(7) 0.069(3) Uani 0.50 1 d P . .
F6A F -0.2690(13) 0.5990(10) 0.7097(10) 0.047(2) Uani 0.50 1 d P . .
O2 O -0.10296(12) 0.56102(10) 0.58375(9) 0.0209(3) Uani 1 1 d . . .
Cu2 Cu -0.5000 0.0000 0.0000 0.02198(9) Uani 1 2 d S . .
O3 O -0.65414(12) -0.00101(10) 0.06127(10) 0.0230(3) Uani 1 1 d . . .
C6 C -0.8130(2) 0.05410(18) 0.12669(16) 0.0310(5) Uani 1 1 d . . .
F7 F -0.8512(18) 0.1296(16) 0.1351(14) 0.048(3) Uani 0.50 1 d P . .
F8 F -0.784(3) 0.035(2) 0.2256(19) 0.037(3) Uani 0.50 1 d P . .
F9 F -0.91654(12) -0.04051(11) 0.07906(11) 0.0515(4) Uani 1 1 d . . .
F7A F -0.772(3) 0.0558(19) 0.2189(18) 0.039(3) Uani 0.50 1 d P . .
F8A F -0.8692(18) 0.1368(15) 0.1317(13) 0.040(2) Uani 0.50 1 d P . .
C7 C -0.69373(18) 0.07727(16) 0.07023(14) 0.0234(4) Uani 1 1 d . . .
C8 C -0.6424(2) 0.17543(17) 0.03711(15) 0.0310(5) Uani 1 1 d . . .
H8A H -0.6804 0.2283 0.0521 0.037 Uiso 1 1 calc R . .
C9 C -0.5365(2) 0.19995(16) -0.01769(14) 0.0268(4) Uani 1 1 d . . .
C10 C -0.4856(3) 0.31212(19) -0.05096(18) 0.0406(6) Uani 1 1 d . . .
F10 F -0.5005(5) 0.3890(3) 0.0088(3) 0.0395(9) Uani 0.50 1 d P . .
F11 F -0.5366(10) 0.3001(8) -0.1421(6) 0.094(4) Uani 0.50 1 d P . .
F12 F -0.3468(5) 0.3539(4) -0.0411(5) 0.081(2) Uani 0.50 1 d P . .
F10A F -0.5795(9) 0.3587(6) -0.0454(8) 0.162(3) Uani 0.50 1 d P . .
F11A F -0.4794(9) 0.3049(8) -0.1465(7) 0.065(2) Uani 0.50 1 d P . .
F12A F -0.3783(9) 0.3795(5) -0.0008(5) 0.159(5) Uani 0.50 1 d P . .
O4 O -0.47500(13) 0.14038(10) -0.04500(10) 0.0253(3) Uani 1 1 d . . .
O01 O -0.09639(12) 0.31563(10) 0.52269(9) 0.0224(3) Uani 1 1 d . . .
N1 N -0.22411(14) 0.26488(12) 0.52734(11) 0.0200(3) Uani 1 1 d . . .
C01 C -0.27091(19) 0.24952(15) 0.62799(14) 0.0231(4) Uani 1 1 d . . .
C02 C -0.2312(2) 0.15974(16) 0.66151(15) 0.0296(5) Uani 1 1 d . . .
H02A H -0.2769 0.0903 0.6092 0.044 Uiso 1 1 calc R . .
H02B H -0.2585 0.1476 0.7275 0.044 Uiso 1 1 calc R . .
H02C H -0.1326 0.1837 0.6693 0.044 Uiso 1 1 calc R . .
C03 C -0.2007(2) 0.35802(16) 0.70885(14) 0.0304(5) Uani 1 1 d . . .
H03A H -0.1038 0.3748 0.7269 0.046 Uiso 1 1 calc R . .
H03B H -0.2413 0.3505 0.7706 0.046 Uiso 1 1 calc R . .
H03C H -0.2120 0.4186 0.6810 0.046 Uiso 1 1 calc R . .
C04 C -0.42645(18) 0.21171(15) 0.59261(14) 0.0231(4) Uani 1 1 d . . .
C05 C -0.4732(2) 0.30677(16) 0.59900(15) 0.0297(5) Uani 1 1 d . . .
H05A H -0.4149 0.3644 0.5672 0.045 Uiso 1 1 calc R . .
H05B H -0.4672 0.3387 0.6715 0.045 Uiso 1 1 calc R . .
H05C H -0.5674 0.2783 0.5624 0.045 Uiso 1 1 calc R . .
C06 C -0.5154(2) 0.12002(16) 0.64035(16) 0.0297(5) Uani 1 1 d . . .
H06A H -0.6112 0.1025 0.6147 0.045 Uiso 1 1 calc R . .
H06B H -0.4948 0.1451 0.7156 0.045 Uiso 1 1 calc R . .
H06C H -0.4976 0.0533 0.6215 0.045 Uiso 1 1 calc R . .
N2 N -0.44280(15) 0.16594(12) 0.47972(12) 0.0219(3) Uani 1 1 d . . .
O02 O -0.55898(12) 0.10868(11) 0.42221(10) 0.0277(3) Uani 1 1 d . . .
C07 C -0.32392(17) 0.20543(14) 0.44548(14) 0.0193(4) Uani 1 1 d . . .
C08 C -0.30898(17) 0.18469(14) 0.34023(13) 0.0190(4) Uani 1 1 d . . .
C09 C -0.41033(18) 0.11772(14) 0.25272(14) 0.0209(4) Uani 1 1 d . . .
H09A H -0.5033 0.0781 0.2549 0.025 Uiso 1 1 calc R . .
N3 N -0.35880(14) 0.11745(12) 0.16751(11) 0.0220(3) Uani 1 1 d . A .
N4 N -0.22369(14) 0.18510(12) 0.19902(11) 0.0213(3) Uani 1 1 d . . .
C041 C -0.1431(19) 0.2081(13) 0.1237(14) 0.024(3) Uani 0.50 1 d P A 1
H04A H -0.2032 0.1802 0.0549 0.029 Uiso 0.50 1 calc PR A 1
O04Z H -0.0843 0.1667 0.1263 0.029 Uiso 0.50 1 calc PR A 1
C042 C -0.0518(4) 0.3338(3) 0.1356(3) 0.0241(9) Uani 0.50 1 d P A 1
H04B H 0.0387 0.3560 0.1787 0.029 Uiso 0.50 1 calc PR A 1
H04C H -0.0955 0.3823 0.1635 0.029 Uiso 0.50 1 calc PR A 1
C043 C -0.0434(7) 0.3319(6) -0.0033(5) 0.0504(16) Uani 0.50 1 d P A 1
H04D H -0.0947 0.2579 -0.0499 0.061 Uiso 0.50 1 calc PR A 1
H04E H -0.0640 0.3905 -0.0296 0.061 Uiso 0.50 1 calc PR A 1
C044 C 0.1034(6) 0.3604(6) 0.0282(5) 0.0657(19) Uani 0.50 1 d P A 1
H04F H 0.1466 0.3670 -0.0324 0.099 Uiso 0.50 1 calc PR A 1
H04G H 0.1154 0.3018 0.0591 0.099 Uiso 0.50 1 calc PR A 1
H04H H 0.1454 0.4314 0.0788 0.099 Uiso 0.50 1 calc PR A 1
C041 C -0.124(2) 0.2119(14) 0.1244(13) 0.025(3) Uani 0.50 1 d P A 2
H04I H -0.0325 0.2248 0.1595 0.029 Uiso 0.50 1 calc PR A 2
H04J H -0.1540 0.1487 0.0645 0.029 Uiso 0.50 1 calc PR A 2
C42A C -0.1213(6) 0.3141(5) 0.0889(4) 0.0481(13) Uani 0.50 1 d P A 2
H42A H -0.1282 0.3695 0.1442 0.058 Uiso 0.50 1 calc PR A 2
H42B H -0.1917 0.2969 0.0272 0.058 Uiso 0.50 1 calc PR A 2
C43A C 0.0448(5) 0.3554(4) 0.0605(4) 0.0334(11) Uani 0.50 1 d P A 2
H43A H 0.1047 0.4347 0.0895 0.040 Uiso 0.50 1 calc PR A 2
H43B H 0.0904 0.3063 0.0760 0.040 Uiso 0.50 1 calc PR A 2
C44A C -0.0215(7) 0.3312(6) -0.0513(4) 0.0531(18) Uani 0.50 1 d P A 2
H44A H 0.0484 0.3462 -0.0941 0.080 Uiso 0.50 1 calc PR A 2
H44B H -0.0704 0.3789 -0.0597 0.080 Uiso 0.50 1 calc PR A 2
H44C H -0.0854 0.2529 -0.0727 0.080 Uiso 0.50 1 calc PR A 2
C010 C -0.19114(18) 0.22566(14) 0.30073(13) 0.0213(4) Uani 1 1 d . A .
H01A H -0.1033 0.2738 0.3391 0.026 Uiso 1 1 calc R . .
C1S C 0.150(2) 0.1312(17) 0.7061(12) 0.035(4) Uani 0.50 1 d P B 1
F2S F 0.0540(16) 0.1446(14) 0.7630(9) 0.060(2) Uani 0.50 1 d P B 1
F3S F 0.2460(10) 0.2333(10) 0.6948(10) 0.0482(16) Uani 0.50 1 d P B 1
F1S F 0.2152(9) 0.0788(10) 0.7526(9) 0.050(2) Uani 0.50 1 d P B 1
C2S C 0.0576(14) 0.0525(15) 0.5820(8) 0.027(2) Uani 0.50 1 d P . 1
C3S C 0.056(2) -0.043(2) 0.5722(17) 0.036(4) Uani 0.50 1 d P C 1
H3SA H 0.1016 -0.0696 0.6203 0.043 Uiso 0.50 1 calc PR C 1
C4S C -0.022(3) -0.101(2) 0.480(2) 0.045(5) Uani 0.50 1 d P . 1
H4SA H -0.0503 -0.1795 0.4620 0.054 Uiso 0.50 1 calc PR . 1
C1SA C 0.134(2) 0.1233(17) 0.6943(16) 0.061(6) Uani 0.50 1 d P D 2
F1SA F 0.2027(11) 0.0816(12) 0.7563(10) 0.089(4) Uani 0.50 1 d P D 2
F2SA F 0.0736(17) 0.1551(16) 0.7592(11) 0.089(4) Uani 0.50 1 d P D 2
F3SA F 0.2276(13) 0.2209(12) 0.7048(12) 0.087(4) Uani 0.50 1 d P D 2
C2SA C 0.0810(13) 0.0685(12) 0.6093(7) 0.0183(16) Uani 0.50 1 d P . 2
C3SA C 0.042(2) -0.055(3) 0.5663(19) 0.049(5) Uani 0.50 1 d P E 2
H3SB H 0.0616 -0.0940 0.6148 0.059 Uiso 0.50 1 calc PR E 2
C4SA C -0.020(2) -0.1196(17) 0.4662(18) 0.029(2) Uani 0.50 1 d P . 2
H4SB H -0.0233 -0.1924 0.4465 0.035 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 179.999(1) 2_566 .
O1 Cu1 O2 91.58(5) 2_566 2_566
O1 Cu1 O2 88.42(5) . 2_566
O1 Cu1 O2 88.42(5) 2_566 .
O1 Cu1 O2 91.58(5) . .
O2 Cu1 O2 180.0 2_566 .
O1 Cu1 O01 85.44(5) 2_566 .
O1 Cu1 O01 94.56(5) . .
O2 Cu1 O01 81.99(5) 2_566 .
O2 Cu1 O01 98.01(5) . .
O1 Cu1 O01 94.56(5) 2_566 2_566
O1 Cu1 O01 85.44(5) . 2_566
O2 Cu1 O01 98.01(5) 2_566 2_566
O2 Cu1 O01 81.99(5) . 2_566
O01 Cu1 O01 180.0 . 2_566
C2 O1 Cu1 125.35(12) . .
F2 C1 F3A 107.1(14) . .
F2 C1 F1 108.9(10) . .
F3A C1 F1 101.5(9) . .
F2 C1 F3 105.4(15) . .
F3A C1 F3 12.8(14) . .
F1 C1 F3 113.5(9) . .
F2 C1 F2A 3.1(17) . .
F3A C1 F2A 109.4(13) . .
F1 C1 F2A 106.2(8) . .
F3 C1 F2A 108.1(14) . .
F2 C1 C2 113.2(10) . .
F3A C1 C2 114.9(8) . .
F1 C1 C2 110.53(15) . .
F3 C1 C2 105.3(7) . .
F2A C1 C2 113.3(8) . .
O1 C2 C3 128.21(17) . .
O1 C2 C1 113.54(16) . .
C3 C2 C1 118.25(17) . .
C2 C3 C4 121.13(18) . .
O2 C4 C3 128.44(18) . .
O2 C4 C5 113.38(16) . .
C3 C4 C5 118.16(17) . .
F4 C5 F5A 80.3(5) . .
F4 C5 F6A 121.3(7) . .
F5A C5 F6A 110.0(8) . .
F4 C5 F6 113.6(7) . .
F5A C5 F6 120.1(8) . .
F6A C5 F6 12.6(11) . .
F4 C5 F5 106.4(5) . .
F5A C5 F5 26.5(5) . .
F6A C5 F5 91.8(8) . .
F6 C5 F5 103.9(7) . .
F4 C5 F4A 28.2(4) . .
F5A C5 F4A 106.7(5) . .
F6A C5 F4A 102.0(7) . .
F6 C5 F4A 91.4(7) . .
F5 C5 F4A 131.1(5) . .
F4 C5 C4 111.7(4) . .
F5A C5 C4 116.1(4) . .
F6A C5 C4 113.4(7) . .
F6 C5 C4 111.3(7) . .
F5 C5 C4 109.5(4) . .
F4A C5 C4 107.4(4) . .
F4A F4 C5 87.0(15) . .
F4A F4 F5A 133.0(18) . .
C5 F4 F5A 50.0(4) . .
F5A F5 C5 67.1(15) . .
F4 F4A C5 64.8(12) . .
F5 F5A C5 86.4(18) . .
F5 F5A F4 135(2) . .
C5 F5A F4 49.7(4) . .
C4 O2 Cu1 124.66(12) . .
O3 Cu2 O3 180.00(8) . 2_455
O3 Cu2 O4 92.38(5) . .
O3 Cu2 O4 87.62(5) 2_455 .
O3 Cu2 O4 87.62(5) . 2_455
O3 Cu2 O4 92.38(5) 2_455 2_455
O4 Cu2 O4 180.00(3) . 2_455
O3 Cu2 N3 85.86(5) . .
O3 Cu2 N3 94.14(5) 2_455 .
O4 Cu2 N3 86.81(5) . .
O4 Cu2 N3 93.19(5) 2_455 .
O3 Cu2 N3 94.14(5) . 2_455
O3 Cu2 N3 85.86(5) 2_455 2_455
O4 Cu2 N3 93.19(5) . 2_455
O4 Cu2 N3 86.81(5) 2_455 2_455
N3 Cu2 N3 180.0 . 2_455
C7 O3 Cu2 124.64(12) . .
F7 C6 F7A 102.3(14) . .
F7 C6 F9 109.3(9) . .
F7A C6 F9 113.1(11) . .
F7 C6 F8 108.6(14) . .
F7A C6 F8 11(2) . .
F9 C6 F8 102.5(10) . .
F7 C6 F8A 4.8(15) . .
F7A C6 F8A 104.9(13) . .
F9 C6 F8A 104.5(7) . .
F8 C6 F8A 110.6(13) . .
F7 C6 C7 112.0(10) . .
F7A C6 C7 108.8(11) . .
F9 C6 C7 111.06(16) . .
F8 C6 C7 112.9(11) . .
F8A C6 C7 114.3(8) . .
O3 C7 C8 128.33(18) . .
O3 C7 C6 112.11(17) . .
C8 C7 C6 119.56(18) . .
C7 C8 C9 122.32(19) . .
O4 C9 C8 127.74(19) . .
O4 C9 C10 113.77(18) . .
C8 C9 C10 118.49(19) . .
F12A C10 F11 129.7(5) . .
F12A C10 F10 68.7(5) . .
F11 C10 F10 112.5(5) . .
F12A C10 F11A 108.7(6) . .
F11 C10 F11A 28.0(7) . .
F10 C10 F11A 127.1(5) . .
F12A C10 F12 34.1(5) . .
F11 C10 F12 108.7(5) . .
F10 C10 F12 101.4(3) . .
F11A C10 F12 81.7(5) . .
F12A C10 F10A 107.9(6) . .
F11 C10 F10A 75.7(6) . .
F10 C10 F10A 42.3(4) . .
F11A C10 F10A 99.9(5) . .
F12 C10 F10A 134.6(4) . .
F12A C10 C9 114.1(3) . .
F11 C10 C9 110.5(5) . .
F10 C10 C9 113.7(3) . .
F11A C10 C9 114.6(5) . .
F12 C10 C9 109.5(3) . .
F10A C10 C9 110.6(3) . .
F10A F10 C10 75.1(4) . .
F10A F10 F12A 124.2(6) . .
C10 F10 F12A 53.4(3) . .
F11A F11 C10 79.5(16) . .
F11A F11 F10A 127(2) . .
C10 F11 F10A 56.2(4) . .
F12A F12 C10 60.8(6) . .
F12A F12 F11A 99.6(8) . .
C10 F12 F11A 46.7(3) . .
F10 F10A C10 62.6(4) . .
F10 F10A F11 105.4(6) . .
C10 F10A F11 48.1(4) . .
F11 F11A C10 72.5(13) . .
F11 F11A F12 122.3(16) . .
C10 F11A F12 51.6(4) . .
F12 F12A C10 85.2(6) . .
F12 F12A F10 139.7(8) . .
C10 F12A F10 57.9(4) . .
C9 O4 Cu2 123.81(13) . .
N1 O01 Cu1 122.98(10) . .
O01 N1 C07 124.74(15) . .
O01 N1 C01 122.17(13) . .
C07 N1 C01 112.19(14) . .
N1 C01 C03 110.11(15) . .
N1 C01 C02 106.51(15) . .
C03 C01 C02 110.02(16) . .
N1 C01 C04 100.24(13) . .
C03 C01 C04 115.17(16) . .
C02 C01 C04 113.99(15) . .
N2 C04 C06 108.74(15) . .
N2 C04 C05 105.82(15) . .
C06 C04 C05 111.03(16) . .
N2 C04 C01 100.63(14) . .
C06 C04 C01 115.09(16) . .
C05 C04 C01 114.43(15) . .
O02 N2 C07 124.95(15) . .
O02 N2 C04 122.23(15) . .
C07 N2 C04 112.21(14) . .
N1 C07 N2 108.15(16) . .
N1 C07 C08 126.54(16) . .
N2 C07 C08 125.30(16) . .
C010 C08 C09 104.16(16) . .
C010 C08 C07 127.65(16) . .
C09 C08 C07 128.18(16) . .
N3 C09 C08 111.33(16) . .
C09 N3 N4 105.02(14) . .
C09 N3 Cu2 121.21(11) . .
N4 N3 Cu2 133.63(11) . .
C010 N4 N3 111.98(15) . .
C010 N4 C041 129.6(7) . .
N3 N4 C041 118.3(7) . .
C010 N4 C041 125.0(6) . .
N3 N4 C041 123.0(6) . .
C041 N4 C041 5.3(14) . .
N4 C041 C042 114.3(11) . .
C041 C042 C043 97.8(7) . .
C044 C043 C042 85.8(5) . .
C42A C041 N4 108.6(11) . .
C041 C42A C43A 95.8(8) . .
C44A C43A C42A 86.9(4) . .
N4 C010 C08 107.50(15) . .
F1S C1S F3S 108.9(15) . .
F1S C1S F2S 109.7(15) . .
F3S C1S F2S 112.3(15) . .
F1S C1S C2S 111.6(15) . .
F3S C1S C2S 108.3(15) . .
F2S C1S C2S 106.0(15) . .
C4S C2S C3S 132.6(17) 2_556 .
C4S C2S C1S 118(2) 2_556 .
C3S C2S C1S 108.5(15) . .
C2S C3S C4S 105.9(13) . .
C2S C4S C3S 120(2) 2_556 .
C2SA C1SA F2SA 125(2) . .
C2SA C1SA F3SA 119(2) . .
F2SA C1SA F3SA 93.7(18) . .
C2SA C1SA F1SA 117(2) . .
F2SA C1SA F1SA 98.5(16) . .
F3SA C1SA F1SA 98.9(16) . .
C1SA C2SA C3SA 129.9(18) . .
C1SA C2SA C4SA 117.9(19) . 2_556
C3SA C2SA C4SA 111.3(11) . 2_556
C4SA C3SA C2SA 130.3(18) . .
C3SA C4SA C2SA 117.4(18) . 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 1.9546(12) 2_566
Cu1 O1 1.9547(12) .
Cu1 O2 1.9632(12) 2_566
Cu1 O2 1.9632(12) .
Cu1 O01 2.3564(12) .
Cu1 O01 2.3565(12) 2_566
O1 C2 1.254(2) .
C1 F2 1.23(3) .
C1 F3A 1.32(2) .
C1 F1 1.327(2) .
C1 F3 1.36(2) .
C1 F2A 1.43(3) .
C1 C2 1.536(3) .
C2 C3 1.389(3) .
C3 C4 1.390(2) .
C4 O2 1.257(2) .
C4 C5 1.533(3) .
C5 F4 1.266(8) .
C5 F5A 1.272(9) .
C5 F6A 1.296(11) .
C5 F6 1.297(12) .
C5 F5 1.378(9) .
C5 F4A 1.397(8) .
F4 F4A 0.660(9) .
F4 F5A 1.637(10) .
F5 F5A 0.616(12) .
Cu2 O3 1.9404(12) .
Cu2 O3 1.9405(12) 2_455
Cu2 O4 1.9806(13) .
Cu2 O4 1.9806(13) 2_455
Cu2 N3 2.4715(14) .
Cu2 N3 2.4715(14) 2_455
O3 C7 1.264(2) .
C6 F7 1.22(2) .
C6 F7A 1.25(2) .
C6 F9 1.328(2) .
C6 F8 1.41(2) .
C6 F8A 1.444(19) .
C6 C7 1.526(3) .
C7 C8 1.376(3) .
C8 C9 1.393(3) .
C9 O4 1.255(2) .
C9 C10 1.538(3) .
C10 F12A 1.203(6) .
C10 F11 1.238(8) .
C10 F10 1.269(4) .
C10 F11A 1.276(8) .
C10 F12 1.374(5) .
C10 F10A 1.382(6) .
F10 F10A 0.962(9) .
F10 F12A 1.396(11) .
F11 F11A 0.609(15) .
F11 F10A 1.612(11) .
F12 F12A 0.773(12) .
F12 F11A 1.736(11) .
O01 N1 1.3035(18) .
N1 C07 1.343(2) .
N1 C01 1.507(2) .
C01 C03 1.524(2) .
C01 C02 1.525(3) .
C01 C04 1.555(3) .
C04 N2 1.500(2) .
C04 C06 1.521(3) .
C04 C05 1.526(3) .
N2 O02 1.2746(18) .
N2 C07 1.357(2) .
C07 C08 1.431(2) .
C08 C010 1.386(2) .
C08 C09 1.417(2) .
C09 N3 1.325(2) .
N3 N4 1.3680(19) .
N4 C010 1.335(2) .
N4 C041 1.40(2) .
N4 C041 1.53(2) .
C041 C042 1.557(17) .
C042 C043 1.866(8) .
C043 C044 1.481(9) .
C041 C42A 1.498(18) .
C42A C43A 1.777(7) .
C43A C44A 1.510(8) .
C1S F1S 1.33(3) .
C1S F3S 1.40(3) .
C1S F2S 1.41(2) .
C1S C2S 1.771(18) .
C2S C4S 1.24(3) 2_556
C2S C3S 1.26(3) .
C3S C4S 1.34(3) .
C4S C2S 1.24(3) 2_556
C1SA C2SA 1.20(2) .
C1SA F2SA 1.26(3) .
C1SA F3SA 1.28(3) .
C1SA F1SA 1.36(3) .
C2SA C3SA 1.52(3) .
C2SA C4SA 1.52(2) 2_556
C3SA C4SA 1.41(3) .
C4SA C2SA 1.52(2) 2_556
