#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325646.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_4325646
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            'C14.5 H16 Cu0.5 F6 N2 O3'
_chemical_formula_weight         412.06
_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                99.227(2)
_cell_angle_beta                 111.801(2)
_cell_angle_gamma                97.023(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0429(12)
_cell_length_b                   13.5696(14)
_cell_length_c                   13.6384(14)
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.29
_cell_volume                     1835.7(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21453
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             838
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0516
_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)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                5084
_reflns_number_total             9283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_51.cif
_cod_data_source_block           etet295
_cod_original_formula_sum        'C14.50 H16 Cu0.50 F6 N2 O3'
_cod_database_code               4325646
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 0.05381(14) Uani 1 2 d S
O1 O 0.62505(17) 0.62647(13) 0.02550(14) 0.0635(5) Uani 1 1 d .
C1 C 0.7915(5) 0.7436(3) 0.0171(4) 0.0960(11) Uani 1 1 d .
F1 F 0.7161(16) 0.8011(8) 0.000(2) 0.192(9) Uani 0.50 1 d P
F2 F 0.855(2) 0.7604(12) -0.0408(17) 0.173(8) Uani 0.50 1 d P
F3 F 0.880(2) 0.7682(13) 0.1142(13) 0.202(8) Uani 0.50 1 d P
F1A F 0.7123(16) 0.8019(11) -0.0375(14) 0.193(9) Uani 0.50 1 d P
F2A F 0.8959(14) 0.7482(11) -0.0048(17) 0.161(8) Uani 0.50 1 d P
F3A F 0.8228(16) 0.7913(8) 0.1167(12) 0.126(5) Uani 0.50 1 d P
C2 C 0.7181(3) 0.6339(2) -0.0055(2) 0.0650(7) Uani 1 1 d .
C3 C 0.7601(3) 0.5567(2) -0.0553(2) 0.0757(8) Uani 1 1 d .
H3A H 0.8310 0.5732 -0.0749 0.091 Uiso 1 1 calc R
C4 C 0.7013(3) 0.4567(2) -0.0769(2) 0.0620(7) Uani 1 1 d .
C5 C 0.7540(4) 0.3755(3) -0.1336(4) 0.0872(10) Uani 1 1 d .
F4 F 0.8262(11) 0.4095(6) -0.1803(9) 0.125(3) Uani 0.50 1 d P
F5 F 0.6450(10) 0.3168(9) -0.2238(11) 0.127(4) Uani 0.50 1 d P
F6 F 0.7959(16) 0.3129(11) -0.0780(10) 0.156(7) Uani 0.50 1 d P
F4A F 0.8883(8) 0.4069(7) -0.1012(10) 0.146(3) Uani 0.50 1 d P
F5A F 0.701(2) 0.3612(14) -0.2294(8) 0.212(8) Uani 0.50 1 d P
F6A F 0.7532(15) 0.2948(8) -0.1014(14) 0.140(7) Uani 0.50 1 d P
O2 O 0.60735(17) 0.41950(13) -0.05484(14) 0.0603(4) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 0.5000 0.06504(16) Uani 1 2 d S
O3 O 1.14542(17) 0.93890(13) 0.49149(15) 0.0648(5) Uani 1 1 d .
C6 C 1.2892(4) 0.8674(3) 0.4266(4) 0.0939(11) Uani 1 1 d .
F7 F 1.2502(16) 0.7738(10) 0.4119(16) 0.145(6) Uani 0.50 1 d P
F8 F 1.3482(11) 0.8740(10) 0.3634(11) 0.127(3) Uani 0.50 1 d P
F9 F 1.3869(13) 0.8992(13) 0.5244(9) 0.173(7) Uani 0.50 1 d P
F7A F 1.2734(16) 0.7935(12) 0.4711(13) 0.136(6) Uani 0.50 1 d P
F8A F 1.2870(18) 0.8322(17) 0.3298(11) 0.235(9) Uani 0.50 1 d P
F9A F 1.3947(11) 0.9263(10) 0.4791(19) 0.201(10) Uani 0.50 1 d P
C7 C 1.1754(3) 0.9276(2) 0.4115(3) 0.0661(7) Uani 1 1 d .
C8 C 1.1210(3) 0.9596(2) 0.3180(3) 0.0793(9) Uani 1 1 d .
H8A H 1.1497 0.9413 0.2629 0.095 Uiso 1 1 calc R
C9 C 1.0243(3) 1.0187(2) 0.3020(2) 0.0703(8) Uani 1 1 d .
C10 C 0.9750(5) 1.0563(3) 0.1965(3) 0.0962(11) Uani 1 1 d .
F10 F 0.9768(19) 0.9937(9) 0.1156(9) 0.152(6) Uani 0.50 1 d P
F11 F 1.0585(16) 1.1459(11) 0.2109(15) 0.163(6) Uani 0.50 1 d P
F12 F 0.8582(17) 1.0842(11) 0.1723(13) 0.167(6) Uani 0.50 1 d P
F10A F 1.0263(18) 1.0238(11) 0.1296(11) 0.188(7) Uani 0.50 1 d P
F11A F 1.0010(15) 1.1487(6) 0.2108(11) 0.119(4) Uani 0.50 1 d P
F12A F 0.8474(16) 1.0261(9) 0.1490(11) 0.147(5) Uani 0.50 1 d P
O4 O 0.9709(2) 1.04663(14) 0.36461(15) 0.0703(5) Uani 1 1 d .
O01 O 0.59386(18) 0.48708(14) 0.18004(15) 0.0689(5) Uani 1 1 d .
N1 N 0.7163(2) 0.48049(15) 0.23224(17) 0.0601(5) Uani 1 1 d .
C01 C 0.7558(3) 0.3809(2) 0.2502(2) 0.0692(8) Uani 1 1 d .
C02 C 0.7135(4) 0.3571(3) 0.3406(3) 0.1000(11) Uani 1 1 d .
H02A H 0.7604 0.4098 0.4051 0.150 Uiso 1 1 calc R
H02B H 0.7341 0.2929 0.3552 0.150 Uiso 1 1 calc R
H02C H 0.6194 0.3538 0.3181 0.150 Uiso 1 1 calc R
C03 C 0.6842(3) 0.2983(2) 0.1480(3) 0.0907(10) Uani 1 1 d .
H03A H 0.7127 0.3137 0.0927 0.136 Uiso 1 1 calc R
H03B H 0.5900 0.2949 0.1238 0.136 Uiso 1 1 calc R
H03C H 0.7044 0.2340 0.1626 0.136 Uiso 1 1 calc R
C04 C 0.9070(3) 0.4118(2) 0.2870(2) 0.0698(7) Uani 1 1 d .
C05 C 0.9909(3) 0.3627(2) 0.3757(3) 0.0931(10) Uani 1 1 d .
H05A H 0.9601 0.3689 0.4332 0.140 Uiso 1 1 calc R
H05B H 1.0825 0.3964 0.4036 0.140 Uiso 1 1 calc R
H05C H 0.9828 0.2919 0.3460 0.140 Uiso 1 1 calc R
C06 C 0.9538(3) 0.4027(2) 0.1946(3) 0.0853(9) Uani 1 1 d .
H06A H 0.9000 0.4336 0.1396 0.128 Uiso 1 1 calc R
H06B H 0.9457 0.3321 0.1643 0.128 Uiso 1 1 calc R
H06C H 1.0451 0.4368 0.2217 0.128 Uiso 1 1 calc R
N2 N 0.9285(2) 0.52370(16) 0.33197(18) 0.0629(6) Uani 1 1 d .
O02 O 1.04339(19) 0.57823(16) 0.38904(17) 0.0821(6) Uani 1 1 d .
C07 C 0.8154(3) 0.55937(19) 0.2919(2) 0.0551(6) Uani 1 1 d .
C08 C 0.8046(2) 0.66426(19) 0.31323(19) 0.0550(6) Uani 1 1 d .
C09 C 0.9028(3) 0.74809(19) 0.3815(2) 0.0618(7) Uani 1 1 d .
H09A H 0.9910 0.7447 0.4200 0.074 Uiso 1 1 calc R
N3 N 0.8559(2) 0.83256(16) 0.38494(18) 0.0665(6) Uani 1 1 d .
N4 N 0.7257(2) 0.80414(17) 0.31745(18) 0.0712(6) Uani 1 1 d .
C041 C 0.6393(3) 0.8792(3) 0.3004(3) 0.1045(12) Uani 1 1 d .
H04A H 0.5725 0.8625 0.3286 0.125 Uiso 1 1 calc R
H04B H 0.6925 0.9457 0.3423 0.125 Uiso 1 1 calc R
C042 C 0.5741(5) 0.8857(3) 0.1917(4) 0.1380(17) Uani 1 1 d D
H04C H 0.5136 0.8217 0.1500 0.166 Uiso 1 1 calc R
H04D H 0.6392 0.8980 0.1607 0.166 Uiso 1 1 calc R
C043 C 0.4949(7) 0.9738(6) 0.1850(6) 0.216(4) Uani 1 1 d D
H04K H 0.4629 0.9778 0.2426 0.259 Uiso 1 1 calc R
H04L H 0.5576 1.0369 0.2013 0.259 Uiso 1 1 calc R
C044 C 0.4081(12) 0.9717(9) 0.1082(10) 0.387(8) Uani 1 1 d D
H04E H 0.3848 1.0377 0.1099 0.581 Uiso 1 1 calc R
H04F H 0.3336 0.9223 0.1013 0.581 Uiso 1 1 calc R
H04G H 0.4314 0.9533 0.0475 0.581 Uiso 1 1 calc R
C010 C 0.6919(3) 0.7048(2) 0.2744(2) 0.0695(7) Uani 1 1 d .
H01A H 0.6075 0.6690 0.2267 0.083 Uiso 1 1 calc R
C1S C 0.3445(9) 0.2541(8) 0.4431(9) 0.282(6) Uani 1 1 d .
H1SA H 0.3061 0.1834 0.4300 0.422 Uiso 1 1 calc R
H1SB H 0.2799 0.2946 0.4459 0.422 Uiso 1 1 calc R
H1SC H 0.4207 0.2732 0.5108 0.422 Uiso 1 1 calc R
C2S C 0.3763(11) 0.2674(15) 0.3746(12) 0.396(13) Uani 1 1 d .
H2SA H 0.3036 0.2577 0.3044 0.476 Uiso 1 1 calc R
H2SB H 0.4468 0.2332 0.3698 0.476 Uiso 1 1 calc R
C3S C 0.4349(7) 0.4032(5) 0.4563(8) 0.166(2) Uani 1 1 d .
C4S C 0.4009(8) 0.4714(8) 0.4062(6) 0.235(4) Uani 1 1 d .
H4SA H 0.3290 0.4557 0.3394 0.283 Uiso 1 1 calc R
C5S C 0.5313(12) 0.4333(7) 0.5507(8) 0.277(6) Uani 1 1 d .
H5SA H 0.5553 0.3848 0.5916 0.332 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 90.97(7) 2_665 2_665
O1 Cu1 O2 89.03(7) . 2_665
O1 Cu1 O2 89.04(7) 2_665 .
O1 Cu1 O2 90.96(7) . .
O2 Cu1 O2 180.0 2_665 .
O1 Cu1 O01 93.29(7) 2_665 2_665
O1 Cu1 O01 86.71(7) . 2_665
O2 Cu1 O01 97.98(7) 2_665 2_665
O2 Cu1 O01 82.02(7) . 2_665
O1 Cu1 O01 86.71(7) 2_665 .
O1 Cu1 O01 93.30(7) . .
O2 Cu1 O01 82.02(7) 2_665 .
O2 Cu1 O01 97.98(7) . .
O01 Cu1 O01 180.00(10) 2_665 .
C2 O1 Cu1 125.12(18) . .
F1 C1 F2 102.7(12) . .
F1 C1 F3 112.5(11) . .
F2 C1 F3 104.6(12) . .
F1 C1 F2A 125.4(10) . .
F2 C1 F2A 27.0(15) . .
F3 C1 F2A 81.6(11) . .
F1 C1 F3A 81.5(12) . .
F2 C1 F3A 126.1(10) . .
F3 C1 F3A 33.7(11) . .
F2A C1 F3A 110.4(10) . .
F1 C1 F1A 21.3(14) . .
F2 C1 F1A 83.9(11) . .
F3 C1 F1A 128.1(11) . .
F2A C1 F1A 109.3(11) . .
F3A C1 F1A 100.7(11) . .
F1 C1 C2 111.6(7) . .
F2 C1 C2 116.1(8) . .
F3 C1 C2 109.1(8) . .
F2A C1 C2 112.2(7) . .
F3A C1 C2 111.4(6) . .
F1A C1 C2 112.3(7) . .
C1 F1 F3A 52.1(8) . .
F2A F2 C1 79(2) . .
F2A F2 F1A 126(3) . .
C1 F2 F1A 50.2(8) . .
F3A F3 C1 75(2) . .
F3A F3 F2A 118(3) . .
C1 F3 F2A 49.5(8) . .
C1 F1A F2 45.8(7) . .
F2 F2A C1 74(2) . .
F2 F2A F3 116(3) . .
C1 F2A F3 48.9(8) . .
F3 F3A C1 71.4(19) . .
F3 F3A F1 114(3) . .
C1 F3A F1 46.4(7) . .
O1 C2 C3 127.9(3) . .
O1 C2 C1 113.5(3) . .
C3 C2 C1 118.6(3) . .
C4 C3 C2 122.2(3) . .
O2 C4 C3 128.2(3) . .
O2 C4 C5 113.1(3) . .
C3 C4 C5 118.7(3) . .
F5A C5 F6A 112.2(10) . .
F5A C5 F6 128.0(9) . .
F6A C5 F6 21.7(11) . .
F5A C5 F4 64.6(9) . .
F6A C5 F4 127.2(8) . .
F6 C5 F4 116.3(8) . .
F5A C5 F4A 109.6(10) . .
F6A C5 F4A 99.5(8) . .
F6 C5 F4A 79.7(8) . .
F4 C5 F4A 46.6(4) . .
F5A C5 F5 36.9(11) . .
F6A C5 F5 82.9(9) . .
F6 C5 F5 103.7(9) . .
F4 C5 F5 99.9(7) . .
F4A C5 F5 139.1(6) . .
F5A C5 C4 111.7(6) . .
F6A C5 C4 114.1(7) . .
F6 C5 C4 112.7(7) . .
F4 C5 C4 115.1(5) . .
F4A C5 C4 108.9(5) . .
F5 C5 C4 107.0(6) . .
F4A F4 C5 71.2(7) . .
F4A F4 F5A 123.4(11) . .
C5 F4 F5A 54.3(6) . .
F5A F5 C5 58.0(11) . .
F5A F5 F6A 95.9(16) . .
C5 F5 F6A 44.8(6) . .
C5 F6 F4A 53.3(6) . .
F4 F4A C5 62.2(7) . .
F4 F4A F6 101.2(9) . .
C5 F4A F6 46.9(5) . .
F5 F5A C5 85.1(15) . .
F5 F5A F4 142.0(19) . .
C5 F5A F4 61.1(7) . .
C5 F6A F5 52.3(7) . .
C4 O2 Cu1 124.46(17) . .
O3 Cu2 O3 180.00(11) 2_776 .
O3 Cu2 O4 88.06(8) 2_776 .
O3 Cu2 O4 91.94(8) . .
O3 Cu2 O4 91.94(8) 2_776 2_776
O3 Cu2 O4 88.06(8) . 2_776
O4 Cu2 O4 180.000(2) . 2_776
O3 Cu2 N3 94.89(8) 2_776 .
O3 Cu2 N3 85.11(8) . .
O4 Cu2 N3 87.53(8) . .
O4 Cu2 N3 92.47(8) 2_776 .
C7 O3 Cu2 124.74(19) . .
F9A C6 F7 134.5(10) . .
F9A C6 F8 73.5(9) . .
F7 C6 F8 103.8(8) . .
F9A C6 F7A 112.2(12) . .
F7 C6 F7A 34.1(9) . .
F8 C6 F7A 127.8(8) . .
F9A C6 F8A 107.5(11) . .
F7 C6 F8A 77.5(9) . .
F8 C6 F8A 34.2(9) . .
F7A C6 F8A 109.9(10) . .
F9A C6 F9 36.0(10) . .
F7 C6 F9 107.9(10) . .
F8 C6 F9 103.5(8) . .
F7A C6 F9 78.2(10) . .
F8A C6 F9 132.9(8) . .
F9A C6 C7 108.5(7) . .
F7 C6 C7 112.8(7) . .
F8 C6 C7 115.9(6) . .
F7A C6 C7 110.8(6) . .
F8A C6 C7 107.6(7) . .
F9 C6 C7 112.2(6) . .
F7A F7 C6 75(2) . .
F7A F7 F8A 126(3) . .
C6 F7 F8A 53.3(7) . .
F8A F8 C6 76.8(14) . .
F8A F8 F9A 128.1(18) . .
C6 F8 F9A 51.6(6) . .
F9A F9 C6 64.3(14) . .
F9A F9 F7A 111.5(18) . .
C6 F9 F7A 49.6(6) . .
F7 F7A C6 70.8(19) . .
F7 F7A F9 117(3) . .
C6 F7A F9 52.2(8) . .
F8 F8A C6 69.0(13) . .
F8 F8A F7 107.7(19) . .
C6 F8A F7 49.2(7) . .
F9 F9A C6 79.7(15) . .
F9 F9A F8 124(2) . .
C6 F9A F8 54.9(8) . .
O3 C7 C8 128.5(3) . .
O3 C7 C6 111.9(3) . .
C8 C7 C6 119.6(3) . .
C7 C8 C9 122.4(3) . .
O4 C9 C8 127.5(3) . .
O4 C9 C10 114.1(3) . .
C8 C9 C10 118.4(3) . .
F11A C10 F10 124.1(8) . .
F11A C10 F10A 104.1(9) . .
F10 C10 F10A 26.3(12) . .
F11A C10 F12A 108.5(9) . .
F10 C10 F12A 84.7(10) . .
F10A C10 F12A 108.3(12) . .
F11A C10 F12 75.4(9) . .
F10 C10 F12 111.3(11) . .
F10A C10 F12 126.9(11) . .
F12A C10 F12 34.5(7) . .
F11A C10 F11 27.8(10) . .
F10 C10 F11 107.0(10) . .
F10A C10 F11 82.3(10) . .
F12A C10 F11 132.8(9) . .
F12 C10 F11 102.2(9) . .
F11A C10 C9 113.2(7) . .
F10 C10 C9 112.9(7) . .
F10A C10 C9 114.1(8) . .
F12A C10 C9 108.5(7) . .
F12 C10 C9 114.3(7) . .
F11 C10 C9 108.2(9) . .
F10A F10 C10 77.1(19) . .
F10A F10 F12A 120(3) . .
C10 F10 F12A 47.8(7) . .
F11A F11 C10 62.7(15) . .
F11A F11 F10A 101(2) . .
C10 F11 F10A 46.9(7) . .
F12A F12 C10 70(2) . .
F12A F12 F11A 118(3) . .
C10 F12 F11A 49.2(7) . .
F10 F10A C10 77(2) . .
F10 F10A F11 124(3) . .
C10 F10A F11 50.9(6) . .
F11 F11A C10 89.5(18) . .
F11 F11A F12 142(2) . .
C10 F11A F12 55.4(6) . .
F12 F12A C10 75(2) . .
F12 F12A F10 113(3) . .
C10 F12A F10 47.6(7) . .
C9 O4 Cu2 123.78(19) . .
N1 O01 Cu1 125.53(15) . .
O01 N1 C07 125.0(2) . .
O01 N1 C01 122.1(2) . .
C07 N1 C01 111.8(2) . .
N1 C01 C03 110.6(2) . .
N1 C01 C04 100.0(2) . .
C03 C01 C04 116.2(3) . .
N1 C01 C02 105.0(3) . .
C03 C01 C02 110.5(3) . .
C04 C01 C02 113.5(2) . .
N2 C04 C06 105.7(2) . .
N2 C04 C05 109.1(2) . .
C06 C04 C05 110.5(3) . .
N2 C04 C01 100.8(2) . .
C06 C04 C01 114.2(3) . .
C05 C04 C01 115.6(2) . .
O02 N2 C07 125.3(2) . .
O02 N2 C04 122.6(2) . .
C07 N2 C04 111.5(2) . .
N1 C07 N2 108.3(2) . .
N1 C07 C08 126.4(2) . .
N2 C07 C08 125.2(2) . .
C010 C08 C09 103.8(2) . .
C010 C08 C07 127.6(2) . .
C09 C08 C07 128.5(2) . .
N3 C09 C08 112.0(2) . .
C09 N3 N4 104.9(2) . .
C09 N3 Cu2 121.94(18) . .
N4 N3 Cu2 133.19(16) . .
C010 N4 N3 111.8(2) . .
C010 N4 C041 127.5(3) . .
N3 N4 C041 120.7(2) . .
C042 C041 N4 115.1(3) . .
C041 C042 C043 110.3(4) . .
C044 C043 C042 119.6(10) . .
N4 C010 C08 107.6(2) . .
C1S C2S C3S 83.3(14) . .
C4S C3S C5S 115.7(7) . .
C4S C3S C2S 116.9(9) . .
C5S C3S C2S 125.1(9) . .
C3S C4S C5S 119.4(7) . 2_666
C3S C5S C4S 124.8(7) . 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 1.9609(17) 2_665
Cu1 O1 1.9610(17) .
Cu1 O2 1.9674(17) 2_665
Cu1 O2 1.9675(17) .
Cu1 O01 2.3294(18) 2_665
Cu1 O01 2.3294(18) .
O1 C2 1.247(3) .
C1 F1 1.196(13) .
C1 F2 1.259(13) .
C1 F3 1.279(17) .
C1 F2A 1.291(13) .
C1 F3A 1.304(14) .
C1 F1A 1.349(14) .
C1 C2 1.530(4) .
F1 F3A 1.63(3) .
F2 F2A 0.60(3) .
F2 F1A 1.75(2) .
F3 F3A 0.75(3) .
F3 F2A 1.68(2) .
C2 C3 1.378(4) .
C3 C4 1.365(4) .
C4 O2 1.254(3) .
C4 C5 1.539(4) .
C5 F5A 1.189(9) .
C5 F6A 1.244(11) .
C5 F6 1.247(11) .
C5 F4 1.280(8) .
C5 F4A 1.369(8) .
C5 F5 1.396(12) .
F4 F4A 1.051(9) .
F4 F5A 1.321(18) .
F5 F5A 0.84(2) .
F5 F6A 1.752(19) .
F6 F4A 1.679(15) .
Cu2 O3 1.9269(17) 2_776
Cu2 O3 1.9269(17) .
Cu2 O4 1.9740(18) .
Cu2 O4 1.9741(18) 2_776
Cu2 N3 2.505(2) .
O3 C7 1.245(3) .
C6 F9A 1.215(12) .
C6 F7 1.249(14) .
C6 F8 1.268(9) .
C6 F7A 1.279(14) .
C6 F8A 1.321(13) .
C6 F9 1.327(12) .
C6 C7 1.548(4) .
F7 F7A 0.74(2) .
F7 F8A 1.61(2) .
F8 F8A 0.763(19) .
F8 F9A 1.486(18) .
F9 F9A 0.79(2) .
F9 F7A 1.64(2) .
C7 C8 1.360(4) .
C8 C9 1.387(4) .
C9 O4 1.242(3) .
C9 C10 1.532(5) .
C10 F11A 1.220(9) .
C10 F10 1.288(13) .
C10 F10A 1.291(12) .
C10 F12A 1.292(16) .
C10 F12 1.326(16) .
C10 F11 1.373(13) .
F10 F10A 0.59(3) .
F10 F12A 1.74(2) .
F11 F11A 0.64(2) .
F11 F10A 1.753(19) .
F12 F12A 0.777(17) .
F12 F11A 1.56(2) .
O01 N1 1.295(2) .
N1 C07 1.333(3) .
N1 C01 1.499(3) .
C01 C03 1.513(4) .
C01 C04 1.534(4) .
C01 C02 1.537(4) .
C04 N2 1.498(3) .
C04 C06 1.523(4) .
C04 C05 1.530(4) .
N2 O02 1.271(3) .
N2 C07 1.349(3) .
C07 C08 1.435(3) .
C08 C010 1.379(3) .
C08 C09 1.395(3) .
C09 N3 1.315(3) .
N3 N4 1.353(3) .
N4 C010 1.327(3) .
N4 C041 1.466(4) .
C041 C042 1.411(5) .
C042 C043 1.560(6) .
C043 C044 1.121(10) .
C1S C2S 1.145(12) .
C2S C3S 1.889(19) .
C3S C4S 1.250(8) .
C3S C5S 1.290(8) .
C4S C5S 1.331(10) 2_666
C5S C4S 1.331(10) 2_666
