#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325664.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_4325664
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            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_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                99.285(6)
_cell_angle_beta                 106.566(6)
_cell_angle_gamma                100.756(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7592(9)
_cell_length_b                   13.2163(10)
_cell_length_c                   13.8207(12)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.76
_cell_volume                     1801.9(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      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20238
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0412
_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)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                3206
_reflns_number_total             8921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_69.cif
_cod_data_source_block           124krez298
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325664
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_group
Cu1 Cu 0.5000 0.5000 0.5000 0.06520(16) Uani 1 2 d S .
O1 O 0.3595(2) 0.36617(14) 0.46815(14) 0.0806(6) Uani 1 1 d . .
C1 C 0.1760(6) 0.2421(3) 0.4717(5) 0.1019(12) Uani 1 1 d . .
F1 F 0.2459(16) 0.1771(11) 0.4860(15) 0.137(4) Uani 0.50 1 d P .
F2 F 0.0950(13) 0.2159(12) 0.3737(9) 0.156(6) Uani 0.50 1 d P .
F3 F 0.0627(16) 0.2302(13) 0.4916(15) 0.146(8) Uani 0.50 1 d P .
F1A F 0.250(3) 0.1903(15) 0.5351(17) 0.238(10) Uani 0.50 1 d P .
F2A F 0.1615(17) 0.1941(11) 0.3831(13) 0.188(9) Uani 0.50 1 d P .
F3A F 0.1043(18) 0.2267(14) 0.5274(14) 0.140(6) Uani 0.50 1 d P .
C2 C 0.2590(3) 0.3560(2) 0.4970(2) 0.0759(8) Uani 1 1 d . .
C3 C 0.2139(3) 0.4337(3) 0.5464(2) 0.0809(8) Uani 1 1 d . .
H3A H 0.1385 0.4143 0.5658 0.097 Uiso 1 1 calc R .
C4 C 0.2782(3) 0.5396(3) 0.5677(2) 0.0725(8) Uani 1 1 d . .
C5 C 0.2203(6) 0.6179(4) 0.6225(4) 0.0997(12) Uani 1 1 d . .
F4 F 0.1973(3) 0.6910(2) 0.5734(2) 0.1763(12) Uani 1 1 d . .
F5 F 0.3267(12) 0.6759(9) 0.7217(8) 0.124(3) Uani 0.50 1 d P .
F6 F 0.0981(10) 0.5736(11) 0.6466(10) 0.142(3) Uani 0.50 1 d P .
F5A F 0.2797(14) 0.6613(13) 0.6964(12) 0.212(9) Uani 0.50 1 d P .
F6A F 0.1307(14) 0.5896(11) 0.6325(16) 0.219(7) Uani 0.50 1 d P .
O2 O 0.3794(2) 0.58115(14) 0.54797(14) 0.0778(5) Uani 1 1 d . .
Cu2 Cu 0.0000 0.0000 0.0000 0.07683(18) Uani 1 2 d S .
O3 O 0.0026(2) 0.05574(14) -0.12357(15) 0.0829(6) Uani 1 1 d . .
C6 C 0.0392(10) 0.0690(5) -0.2805(5) 0.123(2) Uani 1 1 d . .
F7 F -0.0996(9) 0.0551(11) -0.3273(9) 0.145(4) Uani 0.50 1 d P .
F7A F 0.1054(17) 0.0463(12) -0.3388(11) 0.215(7) Uani 0.50 1 d P .
F9 F -0.048(3) 0.098(2) -0.3028(13) 0.300(13) Uani 0.50 1 d P .
F9A F 0.0477(12) 0.0102(7) -0.3565(7) 0.141(4) Uani 0.50 1 d P .
F8 F 0.0762(12) 0.1786(9) -0.2557(10) 0.128(3) Uani 0.50 1 d P .
F8A F 0.132(2) 0.1554(14) -0.2618(10) 0.284(9) Uani 0.50 1 d P .
C7 C 0.0683(4) 0.0298(2) -0.1804(2) 0.0865(9) Uani 1 1 d . .
C8 C 0.1604(4) -0.0318(2) -0.1637(3) 0.0988(11) Uani 1 1 d . .
H8A H 0.2016 -0.0462 -0.2133 0.119 Uiso 1 1 calc R .
C9 C 0.1930(3) -0.0725(2) -0.0768(3) 0.0795(9) Uani 1 1 d . .
C10 C 0.2996(6) -0.1359(4) -0.0626(5) 0.1042(12) Uani 1 1 d . .
F10 F 0.246(2) -0.2187(12) -0.0769(19) 0.220(8) Uani 0.50 1 d P .
F11 F 0.3732(15) -0.1201(17) -0.1247(17) 0.142(6) Uani 0.50 1 d P .
F12 F 0.3759(14) -0.1248(11) 0.0328(8) 0.144(5) Uani 0.50 1 d P .
F10A F 0.3981(12) -0.0860(12) 0.0189(13) 0.215(7) Uani 0.50 1 d P .
F11A F 0.2453(18) -0.2486(10) -0.0714(10) 0.131(3) Uani 0.50 1 d P .
F12A F 0.3487(18) -0.1521(18) -0.1337(15) 0.169(7) Uani 0.50 1 d P .
O4 O 0.14511(18) -0.06565(13) -0.00469(15) 0.0769(5) Uani 1 1 d . .
O01 O 0.4433(2) 0.51328(14) 0.33578(16) 0.0829(6) Uani 1 1 d . .
N1 N 0.3316(3) 0.52831(17) 0.2816(2) 0.0744(7) Uani 1 1 d . .
C01 C 0.3150(4) 0.6364(2) 0.2657(2) 0.0836(9) Uani 1 1 d . .
C02 C 0.3910(4) 0.6619(3) 0.1911(3) 0.1396(16) Uani 1 1 d . .
H02A H 0.3504 0.6109 0.1262 0.209 Uiso 1 1 calc R .
H02B H 0.4824 0.6594 0.2203 0.209 Uiso 1 1 calc R .
H02C H 0.3879 0.7313 0.1800 0.209 Uiso 1 1 calc R .
C03 C 0.3771(3) 0.7178(2) 0.3687(2) 0.0995(10) Uani 1 1 d . .
H03A H 0.4722 0.7260 0.3923 0.149 Uiso 1 1 calc R .
H03B H 0.3402 0.6941 0.4190 0.149 Uiso 1 1 calc R .
H03C H 0.3581 0.7844 0.3595 0.149 Uiso 1 1 calc R .
C04 C 0.1616(4) 0.6135(2) 0.2196(2) 0.0886(9) Uani 1 1 d . .
C05 C 0.0909(3) 0.6235(3) 0.3011(3) 0.1070(11) Uani 1 1 d . .
H05A H -0.0038 0.6091 0.2672 0.160 Uiso 1 1 calc R .
H05B H 0.1226 0.6940 0.3438 0.160 Uiso 1 1 calc R .
H05C H 0.1097 0.5738 0.3435 0.160 Uiso 1 1 calc R .
C06 C 0.1099(4) 0.6722(2) 0.1367(3) 0.1329(15) Uani 1 1 d . .
H06A H 0.0138 0.6529 0.1126 0.199 Uiso 1 1 calc R .
H06B H 0.1419 0.6538 0.0798 0.199 Uiso 1 1 calc R .
H06C H 0.1411 0.7470 0.1654 0.199 Uiso 1 1 calc R .
N2 N 0.1298(3) 0.4971(2) 0.1724(2) 0.0920(8) Uani 1 1 d . .
O02 O 0.0135(3) 0.44739(18) 0.1111(2) 0.1254(9) Uani 1 1 d . .
C07 C 0.2278(3) 0.4527(2) 0.2162(2) 0.0732(8) Uani 1 1 d . .
C08 C 0.2212(3) 0.3405(2) 0.1934(2) 0.0708(8) Uani 1 1 d . .
C09 C 0.1169(3) 0.2593(2) 0.1225(2) 0.0791(8) Uani 1 1 d . .
H09A H 0.0366 0.2691 0.0820 0.095 Uiso 1 1 calc R .
N3 N 0.1474(3) 0.16669(17) 0.12056(19) 0.0779(7) Uani 1 1 d . .
N4 N 0.2716(3) 0.18791(17) 0.19094(19) 0.0762(7) Uani 1 1 d . .
C041 C 0.3356(4) 0.1015(3) 0.2093(3) 0.1172(13) Uani 1 1 d . .
H04A H 0.2663 0.0396 0.2024 0.141 Uiso 1 1 calc R .
H04B H 0.3731 0.0854 0.1542 0.141 Uiso 1 1 calc R .
C042 C 0.4362(4) 0.1156(3) 0.3034(3) 0.1242(13) Uani 1 1 d . .
H04C H 0.4010 0.1344 0.3592 0.149 Uiso 1 1 calc R .
H04D H 0.5087 0.1747 0.3093 0.149 Uiso 1 1 calc R .
C043 C 0.4927(5) 0.0197(3) 0.3179(4) 0.1554(19) Uani 1 1 d . .
H04E H 0.4253 -0.0340 0.3275 0.187 Uiso 1 1 calc R .
H04F H 0.5085 -0.0087 0.2544 0.187 Uiso 1 1 calc R .
C044 C 0.6113(6) 0.0376(4) 0.4006(5) 0.204(2) Uani 1 1 d . .
H04G H 0.6362 -0.0280 0.4048 0.306 Uiso 1 1 calc R .
H04H H 0.5978 0.0665 0.4641 0.306 Uiso 1 1 calc R .
H04I H 0.6811 0.0866 0.3897 0.306 Uiso 1 1 calc R .
C010 C 0.3186(3) 0.2910(2) 0.2352(2) 0.0754(8) Uani 1 1 d . .
H01A H 0.4015 0.3232 0.2850 0.090 Uiso 1 1 calc R .
C1S C 0.5890(15) 0.6278(16) 0.0285(15) 0.114(6) Uani 0.50 1 d PD 1
C2S C 0.4781(17) 0.5735(15) -0.0543(13) 0.118(6) Uani 0.50 1 d PD 1
H2SA H 0.4291 0.6150 -0.0941 0.141 Uiso 0.50 1 d PR 1
C3S C 0.4044(15) 0.4753(14) -0.0553(11) 0.105(5) Uani 0.50 1 d PD 1
C4S C 0.462(3) 0.4135(16) 0.0092(13) 0.123(9) Uani 0.50 1 d PD 1
C5S C 0.592(2) 0.4627(19) 0.0705(16) 0.142(9) Uani 0.50 1 d PD 1
H5SA H 0.6375 0.4213 0.1130 0.170 Uiso 0.50 1 d PR 1
C6S C 0.6551(19) 0.5674(18) 0.0849(15) 0.146(6) Uani 0.50 1 d PD 1
H6SA H 0.7399 0.6032 0.1362 0.175 Uiso 0.50 1 d PR 1
C11S C 0.6629(17) 0.7383(19) 0.0389(18) 0.216(11) Uani 0.50 1 d P 1
H11A H 0.6087 0.7667 -0.0128 0.324 Uiso 0.50 1 d PR 1
H11B H 0.6701 0.7759 0.1066 0.324 Uiso 0.50 1 d PR 1
H11C H 0.7504 0.7460 0.0324 0.324 Uiso 0.50 1 d PR 1
C31S C 0.2710(13) 0.4310(15) -0.1402(14) 0.277(11) Uani 0.50 1 d P 1
H31A H 0.2474 0.4845 -0.1763 0.416 Uiso 0.50 1 d PR 1
H31B H 0.2748 0.3715 -0.1883 0.416 Uiso 0.50 1 d PR 1
H31C H 0.2049 0.4089 -0.1086 0.416 Uiso 0.50 1 d PR 1
C41S C 0.4084(19) 0.2977(18) -0.0018(15) 0.170(10) Uani 0.50 1 d P 1
H41A H 0.4581 0.2635 0.0467 0.255 Uiso 0.50 1 d PR 1
H41B H 0.3221 0.2949 0.0062 0.255 Uiso 0.50 1 d PR 1
H41C H 0.3973 0.2623 -0.0711 0.255 Uiso 0.50 1 d PR 1
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 180.0 2_666 .
O1 Cu1 O2 89.49(8) 2_666 2_666
O1 Cu1 O2 90.51(8) . 2_666
O1 Cu1 O2 90.51(8) 2_666 .
O1 Cu1 O2 89.49(8) . .
O2 Cu1 O2 179.999(1) 2_666 .
O1 Cu1 O01 87.02(7) 2_666 .
O1 Cu1 O01 92.98(7) . .
O2 Cu1 O01 80.86(7) 2_666 .
O2 Cu1 O01 99.14(7) . .
O1 Cu1 O01 92.98(7) 2_666 2_666
O1 Cu1 O01 87.01(7) . 2_666
O2 Cu1 O01 99.14(7) 2_666 2_666
O2 Cu1 O01 80.86(7) . 2_666
O01 Cu1 O01 180.0 . 2_666
C2 O1 Cu1 125.44(19) . .
F2A C1 F1 76.1(11) . .
F2A C1 F3A 129.7(11) . .
F1 C1 F3A 103.2(13) . .
F2A C1 F3 112.1(12) . .
F1 C1 F3 121.2(12) . .
F3A C1 F3 26.0(14) . .
F2A C1 F2 36.2(10) . .
F1 C1 F2 109.5(11) . .
F3A C1 F2 107.1(11) . .
F3 C1 F2 82.8(11) . .
F2A C1 F1A 104.3(13) . .
F1 C1 F1A 28.8(14) . .
F3A C1 F1A 81.1(14) . .
F3 C1 F1A 104.8(13) . .
F2 C1 F1A 134.5(11) . .
F2A C1 C2 112.1(8) . .
F1 C1 C2 113.1(8) . .
F3A C1 C2 113.8(10) . .
F3 C1 C2 115.6(8) . .
F2 C1 C2 109.8(8) . .
F1A C1 C2 106.7(10) . .
F1A F1 C1 86(3) . .
F1A F1 F2A 136(3) . .
C1 F1 F2A 51.7(8) . .
F2A F2 C1 65.4(17) . .
F2A F2 F3 106(2) . .
C1 F2 F3 48.1(7) . .
F3A F3 C1 71(3) . .
F3A F3 F2 117(4) . .
C1 F3 F2 49.1(8) . .
F1 F1A C1 65(3) . .
F1 F1A F3A 103(3) . .
C1 F1A F3A 46.5(9) . .
F2 F2A C1 78.3(18) . .
F2 F2A F1 126(2) . .
C1 F2A F1 52.2(8) . .
F3 F3A C1 83(3) . .
F3 F3A F1A 130(4) . .
C1 F3A F1A 52.5(10) . .
O1 C2 C3 128.4(3) . .
O1 C2 C1 114.3(3) . .
C3 C2 C1 117.3(3) . .
C2 C3 C4 121.7(3) . .
O2 C4 C3 128.8(3) . .
O2 C4 C5 114.0(3) . .
C3 C4 C5 117.1(3) . .
F6A C5 F5A 102.8(13) . .
F6A C5 F4 103.1(12) . .
F5A C5 F4 102.3(11) . .
F6A C5 F6 5.9(16) . .
F5A C5 F6 98.8(13) . .
F4 C5 F6 108.3(6) . .
F6A C5 F5 112.5(13) . .
F5A C5 F5 10.8(12) . .
F4 C5 F5 103.8(6) . .
F6 C5 F5 108.1(7) . .
F6A C5 C4 117.6(9) . .
F5A C5 C4 117.0(9) . .
F4 C5 C4 112.0(4) . .
F6 C5 C4 116.7(7) . .
F5 C5 C4 107.1(7) . .
F5A F5 C5 23(2) . .
F5 F5A C5 146(4) . .
F5 F5A F6A 164(4) . .
C5 F5A F6A 38.2(7) . .
C5 F6A F5A 39.0(8) . .
C4 O2 Cu1 124.12(19) . .
O4 Cu2 O4 180.0 . 2
O4 Cu2 O3 87.50(8) . 2
O4 Cu2 O3 92.50(8) 2 2
O4 Cu2 O3 92.50(8) . .
O4 Cu2 O3 87.50(8) 2 .
O3 Cu2 O3 180.0 2 .
O4 Cu2 N3 85.40(8) . 2
O4 Cu2 N3 94.60(8) 2 2
O3 Cu2 N3 92.81(8) 2 2
O3 Cu2 N3 87.19(8) . 2
O4 Cu2 N3 94.60(8) . .
O4 Cu2 N3 85.40(8) 2 .
O3 Cu2 N3 87.19(8) 2 .
O3 Cu2 N3 92.81(8) . .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 123.7(2) . .
F9 C6 F9A 110.0(16) . .
F9 C6 F7A 124.4(12) . .
F9A C6 F7A 30.8(10) . .
F9 C6 F8A 99.9(16) . .
F9A C6 F8A 105.3(12) . .
F7A C6 F8A 75.8(11) . .
F9 C6 F8 70.7(16) . .
F9A C6 F8 126.3(8) . .
F7A C6 F8 102.2(10) . .
F8A C6 F8 31.7(12) . .
F9 C6 F7 27.8(19) . .
F9A C6 F7 92.3(9) . .
F7A C6 F7 117.3(11) . .
F8A C6 F7 126.3(14) . .
F8 C6 F7 98.4(9) . .
F9 C6 C7 117.6(10) . .
F9A C6 C7 115.9(7) . .
F7A C6 C7 116.7(7) . .
F8A C6 C7 105.9(9) . .
F8 C6 C7 108.8(7) . .
F7 C6 C7 110.9(7) . .
F9 F7 C6 46(2) . .
F9A F7A C6 73.2(16) . .
F9A F7A F8A 124(2) . .
C6 F7A F8A 53.4(7) . .
F7 F9 C6 106(3) . .
F7 F9 F8 170(3) . .
C6 F9 F8 65.2(17) . .
F7A F9A C6 76.0(14) . .
F8A F8 C6 67.9(18) . .
F8A F8 F9 109(2) . .
C6 F8 F9 44.1(8) . .
F8 F8A C6 80(2) . .
F8 F8A F7A 122(3) . .
C6 F8A F7A 50.7(8) . .
O3 C7 C8 127.5(3) . .
O3 C7 C6 114.8(4) . .
C8 C7 C6 117.7(4) . .
C9 C8 C7 122.7(3) . .
O4 C9 C8 128.0(3) . .
O4 C9 C10 112.8(3) . .
C8 C9 C10 119.2(3) . .
F10 C10 F12A 94.2(16) . .
F10 C10 F10A 124.8(14) . .
F12A C10 F10A 105.9(13) . .
F10 C10 F12 98.4(13) . .
F12A C10 F12 118.3(11) . .
F10A C10 F12 27.1(11) . .
F10 C10 F11 112.8(13) . .
F12A C10 F11 18.8(18) . .
F10A C10 F11 92.3(11) . .
F12 C10 F11 110.9(11) . .
F10 C10 F11A 8.0(18) . .
F12A C10 F11A 94.1(12) . .
F10A C10 F11A 117.4(12) . .
F12 C10 F11A 91.5(10) . .
F11 C10 F11A 112.3(11) . .
F10 C10 C9 106.4(11) . .
F12A C10 C9 117.6(10) . .
F10A C10 C9 108.1(7) . .
F12 C10 C9 115.8(5) . .
F11 C10 C9 111.7(9) . .
F11A C10 C9 113.3(7) . .
C10 F10 F12A 46.5(10) . .
F10A F12 C10 74(2) . .
F12 F10A C10 79(2) . .
C10 F12A F10 39.4(9) . .
C9 O4 Cu2 124.7(2) . .
N1 O01 Cu1 126.73(16) . .
O01 N1 C07 125.4(2) . .
O01 N1 C01 122.7(3) . .
C07 N1 C01 110.5(3) . .
N1 C01 C03 109.9(2) . .
N1 C01 C02 105.1(2) . .
C03 C01 C02 110.1(3) . .
N1 C01 C04 100.6(2) . .
C03 C01 C04 115.1(3) . .
C02 C01 C04 115.1(3) . .
N2 C04 C06 110.1(3) . .
N2 C04 C05 105.8(3) . .
C06 C04 C05 110.8(3) . .
N2 C04 C01 99.8(2) . .
C06 C04 C01 115.4(3) . .
C05 C04 C01 113.9(3) . .
O02 N2 C07 125.7(3) . .
O02 N2 C04 121.3(3) . .
C07 N2 C04 112.0(3) . .
N1 C07 N2 109.1(3) . .
N1 C07 C08 126.1(3) . .
N2 C07 C08 124.8(3) . .
C010 C08 C09 104.8(2) . .
C010 C08 C07 127.3(3) . .
C09 C08 C07 127.9(3) . .
N3 C09 C08 111.1(3) . .
C09 N3 N4 105.2(2) . .
C09 N3 Cu2 123.2(2) . .
N4 N3 Cu2 131.49(17) . .
C010 N4 N3 111.8(2) . .
C010 N4 C041 128.7(3) . .
N3 N4 C041 119.5(2) . .
C042 C041 N4 118.4(3) . .
C041 C042 C043 114.8(3) . .
C044 C043 C042 116.0(4) . .
N4 C010 C08 107.2(3) . .
C4S C1S C41S 109(4) 2_665 2_665
C4S C1S C6S 98(3) 2_665 .
C41S C1S C6S 148.7(19) 2_665 .
C4S C1S C2S 17(2) 2_665 .
C41S C1S C2S 93(2) 2_665 .
C6S C1S C2S 115.8(18) . .
C4S C1S C3S 70(2) 2_665 2_665
C41S C1S C3S 172.5(19) 2_665 2_665
C6S C1S C3S 29.6(9) . 2_665
C2S C1S C3S 86.8(15) . 2_665
C4S C1S C11S 139(4) 2_665 .
C41S C1S C11S 31.6(16) 2_665 .
C6S C1S C11S 117.5(17) . .
C2S C1S C11S 124(2) . .
C3S C1S C11S 146.7(17) 2_665 .
C4S C2S C5S 136(4) 2_665 2_665
C4S C2S C1S 17(2) 2_665 .
C5S C2S C1S 145(3) 2_665 .
C4S C2S C3S 107(3) 2_665 .
C5S C2S C3S 35(2) 2_665 .
C1S C2S C3S 121(2) . .
C4S C2S C41S 54(2) 2_665 2_665
C5S C2S C41S 150(3) 2_665 2_665
C1S C2S C41S 37.8(13) . 2_665
C3S C2S C41S 156.8(15) . 2_665
C4S C2S C3S 32(2) 2_665 2_665
C5S C2S C3S 108(2) 2_665 2_665
C1S C2S C3S 48.8(11) . 2_665
C3S C2S C3S 75.3(12) . 2_665
C41S C2S C3S 86.4(11) 2_665 2_665
C4S C2S C6S 119(3) 2_665 2_665
C5S C2S C6S 25.7(19) 2_665 2_665
C1S C2S C6S 133.6(19) . 2_665
C3S C2S C6S 12.2(9) . 2_665
C41S C2S C6S 166.8(14) 2_665 2_665
C3S C2S C6S 87.1(14) 2_665 2_665
C6S C3S C5S 118(3) 2_665 2_665
C6S C3S C2S 144(3) 2_665 .
C5S C3S C2S 30.1(16) 2_665 .
C6S C3S C4S 94(2) 2_665 .
C5S C3S C4S 148.3(17) 2_665 .
C2S C3S C4S 120.2(14) . .
C6S C3S C1S 66(2) 2_665 2_665
C5S C3S C1S 175(2) 2_665 2_665
C2S C3S C1S 145.3(13) . 2_665
C4S C3S C1S 28.4(9) . 2_665
C6S C3S C31S 28(2) 2_665 .
C5S C3S C31S 90(2) 2_665 .
C2S C3S C31S 117.3(13) . .
C4S C3S C31S 122(2) . .
C1S C3S C31S 93.7(15) 2_665 .
C6S C3S C4S 168(3) 2_665 2_665
C5S C3S C4S 51.9(14) 2_665 2_665
C2S C3S C4S 23.6(11) . 2_665
C4S C3S C4S 97.0(15) . 2_665
C1S C3S C4S 123.9(16) 2_665 2_665
C31S C3S C4S 141.0(18) . 2_665
C6S C3S C2S 110(3) 2_665 2_665
C5S C3S C2S 132.2(18) 2_665 2_665
C2S C3S C2S 104.7(12) . 2_665
C4S C3S C2S 16.1(9) . 2_665
C1S C3S C2S 44.4(9) 2_665 2_665
C31S C3S C2S 137.6(17) . 2_665
C4S C3S C2S 81.3(10) 2_665 2_665
C2S C4S C1S 146(5) 2_665 2_665
C2S C4S C5S 23(2) 2_665 .
C1S C4S C5S 154(3) 2_665 .
C2S C4S C3S 132(3) 2_665 .
C1S C4S C3S 82(3) 2_665 .
C5S C4S C3S 112.6(16) . .
C2S C4S C41S 103(3) 2_665 .
C1S C4S C41S 44(3) 2_665 .
C5S C4S C41S 120.1(16) . .
C3S C4S C41S 126(2) . .
C2S C4S C6S 158(3) 2_665 2_665
C1S C4S C6S 56(3) 2_665 2_665
C5S C4S C6S 138.9(18) . 2_665
C3S C4S C6S 26.8(6) . 2_665
C41S C4S C6S 99(2) . 2_665
C2S C4S C3S 50(2) 2_665 2_665
C1S C4S C3S 157(3) 2_665 2_665
C5S C4S C3S 29.9(11) . 2_665
C3S C4S C3S 83.0(15) . 2_665
C41S C4S C3S 149.7(19) . 2_665
C6S C4S C3S 109.6(18) 2_665 2_665
C2S C5S C3S 115(3) 2_665 2_665
C2S C5S C6S 140(3) 2_665 .
C3S C5S C6S 28.2(13) 2_665 .
C2S C5S C4S 22(2) 2_665 .
C3S C5S C4S 98(2) 2_665 .
C6S C5S C4S 126.0(19) . .
C2S C5S C31S 159(3) 2_665 2_665
C3S C5S C31S 60.0(16) 2_665 2_665
C6S C5S C31S 31.8(13) . 2_665
C4S C5S C31S 156.4(19) . 2_665
C3S C6S C31S 131(4) 2_665 2_665
C3S C6S C1S 84(3) 2_665 .
C31S C6S C1S 144(3) 2_665 .
C3S C6S C5S 34(2) 2_665 .
C31S C6S C5S 97(3) 2_665 .
C1S C6S C5S 118.4(16) . .
C3S C6S C4S 59(2) 2_665 2_665
C31S C6S C4S 170(3) 2_665 2_665
C1S C6S C4S 25.6(9) . 2_665
C5S C6S C4S 93.5(12) . 2_665
C3S C6S C2S 23.5(17) 2_665 2_665
C31S C6S C2S 108(3) 2_665 2_665
C1S C6S C2S 105.9(15) . 2_665
C5S C6S C2S 14.0(11) . 2_665
C4S C6S C2S 82.0(13) 2_665 2_665
C41S C11S C1S 46(3) 2_665 .
C6S C31S C3S 21.5(15) 2_665 .
C6S C31S C5S 51.6(16) 2_665 2_665
C3S C31S C5S 30.1(9) . 2_665
C11S C41S C1S 102(4) 2_665 2_665
C11S C41S C4S 127(4) 2_665 .
C1S C41S C4S 26.6(11) 2_665 .
C11S C41S C2S 150(4) 2_665 2_665
C1S C41S C2S 49.6(12) 2_665 2_665
C4S C41S C2S 23.2(11) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9949(19) 2_666
Cu1 O1 1.9949(19) .
Cu1 O2 2.0134(19) 2_666
Cu1 O2 2.0135(19) .
Cu1 O01 2.221(2) .
Cu1 O01 2.221(2) 2_666
O1 C2 1.247(3) .
C1 F2A 1.238(14) .
C1 F1 1.246(15) .
C1 F3A 1.249(16) .
C1 F3 1.312(16) .
C1 F2 1.333(14) .
C1 F1A 1.37(2) .
C1 C2 1.528(4) .
F1 F1A 0.66(3) .
F1 F2A 1.53(2) .
F2 F2A 0.80(2) .
F2 F3 1.75(2) .
F3 F3A 0.58(3) .
F1A F3A 1.70(3) .
C2 C3 1.379(4) .
C3 C4 1.384(4) .
C4 O2 1.248(3) .
C4 C5 1.512(5) .
C5 F6A 1.023(9) .
C5 F5A 1.040(12) .
C5 F4 1.289(5) .
C5 F6 1.487(8) .
C5 F5 1.489(14) .
F5 F5A 0.51(2) .
F5A F6A 1.61(2) .
Cu2 O4 1.9338(18) .
Cu2 O4 1.9339(18) 2
Cu2 O3 1.9711(19) 2
Cu2 O3 1.9711(19) .
Cu2 N3 2.480(2) 2
Cu2 N3 2.480(2) .
O3 C7 1.246(3) .
C6 F9 1.06(2) .
C6 F9A 1.239(10) .
C6 F7A 1.255(11) .
C6 F8A 1.302(15) .
C6 F8 1.386(15) .
C6 F7 1.410(14) .
C6 C7 1.525(6) .
F7 F9 0.68(3) .
F7A F9A 0.66(2) .
F7A F8A 1.572(18) .
F9 F8 1.44(3) .
F8 F8A 0.74(3) .
C7 C8 1.389(4) .
C8 C9 1.376(4) .
C9 O4 1.244(3) .
C9 C10 1.529(5) .
C10 F10 1.093(18) .
C10 F12A 1.249(16) .
C10 F10A 1.283(14) .
C10 F12 1.307(13) .
C10 F11 1.338(17) .
C10 F11A 1.466(13) .
F10 F12A 1.72(3) .
F12 F10A 0.61(2) .
O01 N1 1.292(3) .
N1 C07 1.334(3) .
N1 C01 1.515(3) .
C01 C03 1.524(4) .
C01 C02 1.527(4) .
C01 C04 1.541(4) .
C04 N2 1.504(3) .
C04 C06 1.519(4) .
C04 C05 1.530(4) .
N2 O02 1.274(3) .
N2 C07 1.344(3) .
C07 C08 1.448(4) .
C08 C010 1.376(3) .
C08 C09 1.399(3) .
C09 N3 1.323(3) .
N3 N4 1.357(3) .
N4 C010 1.335(3) .
N4 C041 1.460(4) .
C041 C042 1.393(4) .
C042 C043 1.522(5) .
C043 C044 1.400(6) .
C1S C4S 0.710(18) 2_665
C1S C41S 1.10(3) 2_665
C1S C6S 1.36(2) .
C1S C2S 1.373(10) .
C1S C3S 1.48(3) 2_665
C1S C11S 1.49(3) .
C2S C4S 0.73(2) 2_665
C2S C5S 0.77(2) 2_665
C2S C3S 1.385(10) .
C2S C41S 1.80(3) 2_665
C2S C3S 1.96(3) 2_665
C2S C6S 2.026(19) 2_665
C3S C6S 0.733(15) 2_665
C3S C5S 0.87(2) 2_665
C3S C4S 1.398(10) .
C3S C1S 1.48(3) 2_665
C3S C31S 1.511(17) .
C3S C4S 1.74(3) 2_665
C3S C2S 1.96(3) 2_665
C4S C2S 0.73(2) 2_665
C4S C1S 0.710(18) 2_665
C4S C5S 1.382(10) .
C4S C41S 1.50(3) .
C4S C6S 1.62(3) 2_665
C4S C3S 1.74(3) 2_665
C5S C2S 0.77(2) 2_665
C5S C3S 0.87(2) 2_665
C5S C6S 1.377(10) .
C5S C31S 1.75(3) 2_665
C6S C3S 0.733(15) 2_665
C6S C31S 0.93(2) 2_665
C6S C4S 1.62(3) 2_665
C6S C2S 2.026(19) 2_665
C11S C41S 0.80(3) 2_665
C31S C6S 0.93(2) 2_665
C31S C5S 1.75(3) 2_665
C41S C11S 0.80(3) 2_665
C41S C1S 1.10(3) 2_665
C41S C2S 1.80(3) 2_665
