#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325645.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_4325645
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            'C19.33 H21.33 Cu0.67 F8 N2.67 O4'
_chemical_formula_weight         549.42
_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                99.352(6)
_cell_angle_beta                 111.855(6)
_cell_angle_gamma                96.908(6)
_cell_formula_units_Z            3
_cell_length_a                   10.920(4)
_cell_length_b                   13.535(5)
_cell_length_c                   13.573(5)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.32
_cell_volume                     1801.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      240(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21112
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0072P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5501
_reflns_number_total             9148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_50.cif
_cod_data_source_block           etete240
_cod_database_code               4325645
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
Cu1 Cu 0.5000 0.5000 0.0000 0.04454(15) Uani 1 2 d S
O1 O 0.62768(19) 0.62676(14) 0.02578(14) 0.0525(5) Uani 1 1 d .
C1 C 0.7953(5) 0.7424(3) 0.0172(4) 0.0768(11) Uani 1 1 d .
F1 F 0.7147(13) 0.8043(10) -0.0099(15) 0.116(5) Uani 0.50 1 d P
F2 F 0.871(2) 0.7603(14) -0.0341(15) 0.126(7) Uani 0.50 1 d P
F3 F 0.8767(18) 0.7727(13) 0.1171(12) 0.160(7) Uani 0.50 1 d P
F1A F 0.7132(19) 0.7925(12) -0.0467(16) 0.189(9) Uani 0.50 1 d P
F2A F 0.9007(19) 0.7474(14) -0.0048(18) 0.141(8) Uani 0.50 1 d P
F3A F 0.8262(18) 0.7928(10) 0.1144(13) 0.121(6) Uani 0.50 1 d P
C2 C 0.7222(3) 0.6344(2) -0.0053(2) 0.0508(7) Uani 1 1 d .
C3 C 0.7637(3) 0.5561(2) -0.0558(2) 0.0605(8) Uani 1 1 d .
H3A H 0.8352 0.5723 -0.0767 0.073 Uiso 1 1 calc R
C4 C 0.7047(3) 0.4557(2) -0.0763(2) 0.0505(7) Uani 1 1 d .
C5 C 0.7555(5) 0.3750(3) -0.1349(4) 0.0711(10) Uani 1 1 d .
F4 F 0.8299(10) 0.4085(7) -0.1800(8) 0.102(3) Uani 0.50 1 d P
F5 F 0.6448(12) 0.3178(10) -0.2243(11) 0.112(4) Uani 0.50 1 d P
F6 F 0.8025(17) 0.3141(12) -0.0774(13) 0.133(7) Uani 0.50 1 d P
F4A F 0.8931(10) 0.4049(8) -0.1068(10) 0.132(3) Uani 0.50 1 d P
F5A F 0.6953(18) 0.3516(13) -0.2311(9) 0.187(8) Uani 0.50 1 d P
F6A F 0.7628(16) 0.2937(10) -0.0973(15) 0.106(6) Uani 0.50 1 d P
O2 O 0.60940(19) 0.41866(14) -0.05474(14) 0.0508(5) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 0.5000 0.05412(16) Uani 1 2 d S
O3 O 1.14888(18) 0.93968(14) 0.49380(14) 0.0533(5) Uani 1 1 d .
C6 C 1.2946(4) 0.8681(4) 0.4297(4) 0.0747(10) Uani 1 1 d .
F7 F 1.255(2) 0.7757(15) 0.4147(19) 0.169(8) Uani 0.50 1 d P
F8 F 1.3552(12) 0.8769(11) 0.3684(12) 0.096(3) Uani 0.50 1 d P
F9 F 1.3930(13) 0.9021(12) 0.5278(8) 0.153(7) Uani 0.50 1 d P
F7A F 1.2689(19) 0.7849(14) 0.4557(14) 0.110(5) Uani 0.50 1 d P
F8A F 1.3138(17) 0.8455(15) 0.3350(13) 0.164(7) Uani 0.50 1 d P
F9A F 1.4032(12) 0.9235(10) 0.4978(14) 0.169(8) Uani 0.50 1 d P
C7 C 1.1811(3) 0.9280(2) 0.4136(3) 0.0541(8) Uani 1 1 d .
C8 C 1.1261(3) 0.9597(2) 0.3192(3) 0.0635(9) Uani 1 1 d .
H8A H 1.1565 0.9414 0.2638 0.076 Uiso 1 1 calc R
C9 C 1.0265(3) 1.0182(2) 0.3014(2) 0.0588(8) Uani 1 1 d .
C10 C 0.9765(6) 1.0549(3) 0.1960(3) 0.0799(11) Uani 1 1 d .
F10 F 0.9821(19) 0.9949(9) 0.1151(9) 0.111(5) Uani 0.50 1 d P
F11 F 1.0588(18) 1.1470(12) 0.2140(15) 0.127(6) Uani 0.50 1 d P
F12 F 0.8608(19) 1.0804(11) 0.1682(13) 0.140(6) Uani 0.50 1 d P
F10A F 1.028(2) 1.0192(11) 0.1272(12) 0.163(7) Uani 0.50 1 d P
F11A F 0.999(2) 1.1465(9) 0.2043(13) 0.115(6) Uani 0.50 1 d P
F12A F 0.8426(17) 1.0277(9) 0.1500(12) 0.121(5) Uani 0.50 1 d P
O4 O 0.9716(2) 1.04697(14) 0.36441(15) 0.0557(5) Uani 1 1 d .
O01 O 0.5914(2) 0.48642(15) 0.17817(15) 0.0584(5) Uani 1 1 d .
N1 N 0.7157(2) 0.47977(17) 0.23146(18) 0.0498(6) Uani 1 1 d .
C01 C 0.7554(3) 0.3795(2) 0.2507(2) 0.0559(8) Uani 1 1 d .
C02 C 0.7120(4) 0.3550(3) 0.3399(3) 0.0838(11) Uani 1 1 d .
H02A H 0.7586 0.4085 0.4056 0.126 Uiso 1 1 calc R
H02B H 0.7341 0.2902 0.3549 0.126 Uiso 1 1 calc R
H02C H 0.6157 0.3507 0.3161 0.126 Uiso 1 1 calc R
C03 C 0.6826(4) 0.2954(2) 0.1468(2) 0.0761(10) Uani 1 1 d .
H03A H 0.5870 0.2819 0.1303 0.114 Uiso 1 1 calc R
H03B H 0.7177 0.2336 0.1575 0.114 Uiso 1 1 calc R
H03C H 0.6972 0.3173 0.0868 0.114 Uiso 1 1 calc R
C04 C 0.9079(3) 0.4093(2) 0.2873(2) 0.0544(8) Uani 1 1 d .
C05 C 0.9927(4) 0.3603(2) 0.3761(2) 0.0759(10) Uani 1 1 d .
H05A H 1.0873 0.3838 0.3934 0.114 Uiso 1 1 calc R
H05B H 0.9697 0.2866 0.3506 0.114 Uiso 1 1 calc R
H05C H 0.9749 0.3793 0.4408 0.114 Uiso 1 1 calc R
C06 C 0.9556(3) 0.3998(2) 0.1942(2) 0.0668(9) Uani 1 1 d .
H06A H 1.0529 0.4200 0.2239 0.100 Uiso 1 1 calc R
H06B H 0.9156 0.4440 0.1467 0.100 Uiso 1 1 calc R
H06C H 0.9286 0.3296 0.1529 0.100 Uiso 1 1 calc R
N2 N 0.9302(3) 0.52216(18) 0.33163(18) 0.0496(6) Uani 1 1 d .
O02 O 1.0462(2) 0.57546(16) 0.38901(16) 0.0654(6) Uani 1 1 d .
C07 C 0.8164(3) 0.5581(2) 0.2907(2) 0.0459(7) Uani 1 1 d .
C08 C 0.8052(3) 0.6638(2) 0.3122(2) 0.0458(7) Uani 1 1 d .
C09 C 0.9055(3) 0.7481(2) 0.3805(2) 0.0509(7) Uani 1 1 d .
H09A H 0.9955 0.7442 0.4197 0.061 Uiso 1 1 calc R
N3 N 0.8589(2) 0.83352(18) 0.38355(18) 0.0535(6) Uani 1 1 d .
N4 N 0.7254(3) 0.80423(19) 0.31496(18) 0.0594(7) Uani 1 1 d .
C041 C 0.6400(3) 0.8801(3) 0.2966(3) 0.0837(12) Uani 1 1 d .
H04A H 0.5724 0.8656 0.3264 0.100 Uiso 1 1 calc R
H04B H 0.6956 0.9475 0.3374 0.100 Uiso 1 1 calc R
C042 C 0.5730(5) 0.8846(4) 0.1871(4) 0.1237(17) Uani 1 1 d .
H04C H 0.5048 0.8222 0.1475 0.148 Uiso 1 1 calc R
H04D H 0.6375 0.8896 0.1528 0.148 Uiso 1 1 calc R
C043 C 0.5008(8) 0.9850(9) 0.1812(6) 0.230(6) Uani 1 1 d .
H04E H 0.4919 1.0093 0.2498 0.276 Uiso 1 1 calc R
H04Z H 0.5544 1.0406 0.1678 0.276 Uiso 1 1 calc R
C044 C 0.4044(12) 0.9606(8) 0.1159(9) 0.322(7) Uani 1 1 d .
H04F H 0.3574 1.0172 0.1093 0.483 Uiso 1 1 calc R
H04G H 0.3529 0.9052 0.1301 0.483 Uiso 1 1 calc R
H04H H 0.4149 0.9371 0.0486 0.483 Uiso 1 1 calc R
C010 C 0.6921(3) 0.7045(2) 0.2724(2) 0.0575(8) Uani 1 1 d .
H01A H 0.6061 0.6681 0.2236 0.069 Uiso 1 1 calc R
C1S C 0.3479(7) 0.2477(6) 0.4495(6) 0.224(4) Uani 1 1 d .
H1SA H 0.3094 0.1753 0.4300 0.336 Uiso 1 1 calc R
H1SB H 0.2842 0.2864 0.4630 0.336 Uiso 1 1 calc R
H1SC H 0.4303 0.2623 0.5148 0.336 Uiso 1 1 calc R
C2S C 0.3735(10) 0.2728(10) 0.3720(8) 0.312(8) Uani 1 1 d .
H2SA H 0.2934 0.2663 0.3052 0.374 Uiso 1 1 calc R
H2SB H 0.4412 0.2394 0.3566 0.374 Uiso 1 1 calc R
C3S C 0.4385(6) 0.4008(5) 0.4531(6) 0.1246(18) Uani 1 1 d .
C4S C 0.3982(7) 0.4718(8) 0.4063(5) 0.189(3) Uani 1 1 d .
H4SA H 0.3257 0.4551 0.3378 0.226 Uiso 1 1 calc R
C5S C 0.5425(10) 0.4287(6) 0.5471(6) 0.236(4) Uani 1 1 d .
H5SA H 0.5770 0.3782 0.5833 0.283 Uiso 1 1 calc R
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'
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
O1 Cu1 O1 180.0 . 2_665
O1 Cu1 O2 89.33(8) . 2_665
O1 Cu1 O2 90.67(8) 2_665 2_665
O1 Cu1 O2 90.67(8) . .
O1 Cu1 O2 89.33(8) 2_665 .
O2 Cu1 O2 180.0 2_665 .
O1 Cu1 O01 86.17(7) . 2_665
O1 Cu1 O01 93.83(7) 2_665 2_665
O2 Cu1 O01 98.02(7) 2_665 2_665
O2 Cu1 O01 81.98(7) . 2_665
O1 Cu1 O01 93.83(7) . .
O1 Cu1 O01 86.17(7) 2_665 .
O2 Cu1 O01 81.98(7) 2_665 .
O2 Cu1 O01 98.02(7) . .
O01 Cu1 O01 179.999(1) 2_665 .
C2 O1 Cu1 125.59(18) . .
F2 C1 F3 103.1(13) . .
F2 C1 F1 101.4(12) . .
F3 C1 F1 110.7(11) . .
F2 C1 F3A 120.9(11) . .
F3 C1 F3A 28.8(13) . .
F1 C1 F3A 84.2(11) . .
F2 C1 F2A 21.8(18) . .
F3 C1 F2A 86.3(13) . .
F1 C1 F2A 120.9(12) . .
F3A C1 F2A 110.0(12) . .
F2 C1 F1A 85.5(13) . .
F3 C1 F1A 129.3(12) . .
F1 C1 F1A 21.6(14) . .
F3A C1 F1A 104.9(12) . .
F2A C1 F1A 106.9(12) . .
F2 C1 C2 117.6(9) . .
F3 C1 C2 110.8(8) . .
F1 C1 C2 112.5(7) . .
F3A C1 C2 113.5(8) . .
F2A C1 C2 112.5(9) . .
F1A C1 C2 108.5(8) . .
F1A F1 C1 85(3) . .
F1A F1 F3A 130(4) . .
C1 F1 F3A 47.8(7) . .
F2A F2 C1 80(3) . .
F2A F2 F1A 127(4) . .
C1 F2 F1A 48.3(9) . .
F3A F3 C1 76(3) . .
F3A F3 F2A 115(3) . .
C1 F3 F2A 47.1(8) . .
F1 F1A C1 74(3) . .
F1 F1A F2 108(4) . .
C1 F1A F2 46.2(8) . .
F2 F2A C1 79(4) . .
F2 F2A F3 114(4) . .
C1 F2A F3 46.5(8) . .
F3 F3A C1 75(2) . .
F3 F3A F1 119(3) . .
C1 F3A F1 48.0(8) . .
O1 C2 C3 127.2(3) . .
O1 C2 C1 113.7(3) . .
C3 C2 C1 119.1(3) . .
C4 C3 C2 122.5(3) . .
O2 C4 C3 128.4(3) . .
O2 C4 C5 113.1(3) . .
C3 C4 C5 118.5(3) . .
F5A C5 F6 124.2(11) . .
F5A C5 F4 70.7(9) . .
F6 C5 F4 113.8(9) . .
F5A C5 F6A 109.0(12) . .
F6 C5 F6A 20.1(13) . .
F4 C5 F6A 124.7(8) . .
F5A C5 F5 31.2(11) . .
F6 C5 F5 106.2(10) . .
F4 C5 F5 101.3(7) . .
F6A C5 F5 86.9(10) . .
F5A C5 F4A 111.1(10) . .
F6 C5 F4A 78.5(9) . .
F4 C5 F4A 43.3(5) . .
F6A C5 F4A 96.4(8) . .
F5 C5 F4A 137.3(6) . .
F5A C5 C4 114.7(7) . .
F6 C5 C4 111.8(8) . .
F4 C5 C4 115.6(5) . .
F6A C5 C4 113.7(8) . .
F5 C5 C4 106.8(6) . .
F4A C5 C4 110.5(5) . .
F4A F4 C5 75.0(10) . .
F4A F4 F5A 123.1(14) . .
C5 F4 F5A 52.0(6) . .
F5A F5 C5 59.3(16) . .
C5 F6 F4A 54.6(6) . .
F4 F4A C5 61.6(9) . .
F4 F4A F6 101.7(12) . .
C5 F4A F6 47.0(6) . .
F5 F5A C5 89(2) . .
F5 F5A F4 145(2) . .
C5 F5A F4 57.3(7) . .
C4 O2 Cu1 124.48(19) . .
O3 Cu2 O3 179.999(1) 2_776 .
O3 Cu2 O4 92.34(8) 2_776 2_776
O3 Cu2 O4 87.66(8) . 2_776
O3 Cu2 O4 87.66(8) 2_776 .
O3 Cu2 O4 92.34(8) . .
O4 Cu2 O4 180.0 2_776 .
O3 Cu2 N3 95.10(8) 2_776 .
O3 Cu2 N3 84.90(8) . .
O4 Cu2 N3 92.81(8) 2_776 .
O4 Cu2 N3 87.19(8) . .
O3 Cu2 N3 84.90(8) 2_776 2_776
O3 Cu2 N3 95.10(8) . 2_776
O4 Cu2 N3 87.19(8) 2_776 2_776
O4 Cu2 N3 92.81(8) . 2_776
N3 Cu2 N3 180.0 . 2_776
C7 O3 Cu2 124.8(2) . .
F7 C6 F8 105.3(13) . .
F7 C6 F9A 128.9(13) . .
F8 C6 F9A 80.8(10) . .
F7 C6 F7A 23.5(17) . .
F8 C6 F7A 122.6(11) . .
F9A C6 F7A 112.2(12) . .
F7 C6 F9 109.4(13) . .
F8 C6 F9 102.3(9) . .
F9A C6 F9 25.4(12) . .
F7A C6 F9 89.1(12) . .
F7 C6 F8A 86.3(12) . .
F8 C6 F8A 24.8(11) . .
F9A C6 F8A 105.1(10) . .
F7A C6 F8A 107.7(13) . .
F9 C6 F8A 124.4(9) . .
F7 C6 C7 112.7(10) . .
F8 C6 C7 114.8(8) . .
F9A C6 C7 109.6(7) . .
F7A C6 C7 112.2(9) . .
F9 C6 C7 111.6(6) . .
F8A C6 C7 109.8(9) . .
F7A F7 C6 82(4) . .
F8A F8 C6 89(3) . .
F8A F8 F9A 138(3) . .
C6 F8 F9A 49.6(7) . .
F9A F9 C6 70(2) . .
F7 F7A C6 75(4) . .
F8 F8A C6 66(2) . .
F9 F9A C6 84(2) . .
F9 F9A F8 125(3) . .
C6 F9A F8 49.7(7) . .
O3 C7 C8 128.0(3) . .
O3 C7 C6 112.0(3) . .
C8 C7 C6 120.0(3) . .
C7 C8 C9 122.8(3) . .
O4 C9 C8 127.3(3) . .
O4 C9 C10 113.7(3) . .
C8 C9 C10 119.0(3) . .
F11A C10 F10 119.6(10) . .
F11A C10 F12 74.7(11) . .
F10 C10 F12 110.0(12) . .
F11A C10 F10A 103.8(11) . .
F10 C10 F10A 22.8(14) . .
F12 C10 F10A 124.4(12) . .
F11A C10 F12A 104.5(11) . .
F10 C10 F12A 89.2(11) . .
F12 C10 F12A 30.6(10) . .
F10A C10 F12A 110.0(12) . .
F11A C10 F11 26.7(15) . .
F10 C10 F11 107.5(11) . .
F12 C10 F11 101.2(10) . .
F10A C10 F11 86.5(11) . .
F12A C10 F11 130.2(10) . .
F11A C10 C9 116.4(8) . .
F10 C10 C9 113.9(8) . .
F12 C10 C9 116.2(7) . .
F10A C10 C9 113.6(9) . .
F12A C10 C9 108.1(7) . .
F11 C10 C9 106.9(9) . .
F10A F10 C10 82(3) . .
F11A F11 C10 62(2) . .
F12A F12 C10 79(3) . .
F12A F12 F11A 128(4) . .
C10 F12 F11A 50.5(9) . .
F10 F10A C10 75(3) . .
F11 F11A C10 91(3) . .
F11 F11A F12 146(3) . .
C10 F11A F12 54.8(8) . .
F12 F12A C10 71(3) . .
C9 O4 Cu2 123.5(2) . .
N1 O01 Cu1 125.32(16) . .
O01 N1 C07 125.4(2) . .
O01 N1 C01 122.0(2) . .
C07 N1 C01 111.5(2) . .
N1 C01 C02 106.0(2) . .
N1 C01 C04 100.1(2) . .
C02 C01 C04 114.0(3) . .
N1 C01 C03 110.4(2) . .
C02 C01 C03 109.9(3) . .
C04 C01 C03 115.5(3) . .
N2 C04 C05 109.5(2) . .
N2 C04 C06 105.1(2) . .
C05 C04 C06 110.3(3) . .
N2 C04 C01 100.6(2) . .
C05 C04 C01 115.8(3) . .
C06 C04 C01 114.5(2) . .
O02 N2 C07 125.9(2) . .
O02 N2 C04 122.1(2) . .
C07 N2 C04 111.5(2) . .
N1 C07 N2 108.6(2) . .
N1 C07 C08 125.9(3) . .
N2 C07 C08 125.4(3) . .
C010 C08 C09 104.0(2) . .
C010 C08 C07 127.7(3) . .
C09 C08 C07 128.3(3) . .
N3 C09 C08 112.1(3) . .
C09 N3 N4 104.3(2) . .
C09 N3 Cu2 122.86(19) . .
N4 N3 Cu2 132.78(17) . .
C010 N4 N3 111.6(2) . .
C010 N4 C041 128.4(3) . .
N3 N4 C041 120.1(2) . .
C042 C041 N4 115.4(3) . .
C041 C042 C043 109.5(4) . .
C044 C043 C042 106.3(12) . .
N4 C010 C08 108.0(3) . .
C1S C2S C3S 88.5(9) . .
C4S C3S C5S 116.4(6) . .
C4S C3S C2S 116.6(7) . .
C5S C3S C2S 125.5(8) . .
C3S C4S C5S 121.5(6) . 2_666
C3S C5S C4S 122.1(6) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.969(2) .
Cu1 O1 1.969(2) 2_665
Cu1 O2 1.9755(18) 2_665
Cu1 O2 1.9755(18) .
Cu1 O01 2.296(2) 2_665
Cu1 O01 2.296(2) .
O1 C2 1.252(3) .
C1 F2 1.286(15) .
C1 F3 1.277(15) .
C1 F1 1.283(13) .
C1 F3A 1.281(14) .
C1 F2A 1.290(17) .
C1 F1A 1.332(17) .
C1 C2 1.504(4) .
F1 F1A 0.49(3) .
F1 F3A 1.72(2) .
F2 F2A 0.49(4) .
F2 F1A 1.78(3) .
F3 F3A 0.64(3) .
F3 F2A 1.76(2) .
C2 C3 1.381(4) .
C3 C4 1.368(4) .
C4 O2 1.252(3) .
C4 C5 1.525(4) .
C5 F5A 1.189(12) .
C5 F6 1.251(14) .
C5 F4 1.269(9) .
C5 F6A 1.285(13) .
C5 F5 1.383(13) .
C5 F4A 1.394(10) .
F4 F4A 0.990(10) .
F4 F5A 1.424(18) .
F5 F5A 0.72(2) .
F6 F4A 1.676(17) .
Cu2 O3 1.9275(18) 2_776
Cu2 O3 1.9276(18) .
Cu2 O4 1.9722(19) 2_776
Cu2 O4 1.9723(19) .
Cu2 N3 2.479(2) .
Cu2 N3 2.479(2) 2_776
O3 C7 1.256(3) .
C6 F7 1.23(2) .
C6 F8 1.253(12) .
C6 F9A 1.252(12) .
C6 F7A 1.265(17) .
C6 F9 1.325(12) .
C6 F8A 1.370(16) .
C6 C7 1.529(4) .
F7 F7A 0.51(4) .
F8 F8A 0.57(2) .
F8 F9A 1.62(2) .
F9 F9A 0.57(3) .
C7 C8 1.361(4) .
C8 C9 1.393(4) .
C9 O4 1.254(3) .
C9 C10 1.518(4) .
C10 F11A 1.212(13) .
C10 F10 1.281(13) .
C10 F12 1.284(18) .
C10 F10A 1.313(16) .
C10 F12A 1.334(18) .
C10 F11 1.374(16) .
F10 F10A 0.51(3) .
F11 F11A 0.62(3) .
F12 F12A 0.69(2) .
F12 F11A 1.52(2) .
O01 N1 1.301(3) .
N1 C07 1.328(3) .
N1 C01 1.507(3) .
C01 C02 1.523(4) .
C01 C04 1.531(4) .
C01 C03 1.530(4) .
C04 N2 1.502(3) .
C04 C05 1.526(4) .
C04 C06 1.528(4) .
N2 O02 1.262(3) .
N2 C07 1.345(3) .
C07 C08 1.442(4) .
C08 C010 1.373(4) .
C08 C09 1.400(4) .
C09 N3 1.319(3) .
N3 N4 1.371(3) .
N4 C010 1.327(3) .
N4 C041 1.459(3) .
C041 C042 1.406(5) .
C042 C043 1.650(10) .
C043 C044 1.062(12) .
C1S C2S 1.270(9) .
C2S C3S 1.794(12) .
C3S C4S 1.270(7) .
C3S C5S 1.312(7) .
C4S C5S 1.357(9) 2_666
C5S C4S 1.357(9) 2_666
