#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325625.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_4325625
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 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_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                98.898(4)
_cell_angle_beta                 106.051(4)
_cell_angle_gamma                101.884(4)
_cell_formula_units_Z            2
_cell_length_a                   10.476(3)
_cell_length_b                   13.250(4)
_cell_length_c                   13.789(4)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.29
_cell_volume                     1753.8(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12798
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                4155
_reflns_number_total             5012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_30.cif
_cod_data_source_block           mxyl150
_cod_original_cell_volume        1753.9(8)
_cod_database_code               4325625
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 0.0000 0.0000 0.0000 0.02674(17) Uani 1 2 d S
O1 O -0.1656(2) -0.1350(2) -0.04130(18) 0.0456(6) Uani 1 1 d .
C1 C -0.3532(4) -0.2648(3) -0.0336(3) 0.0487(10) Uani 1 1 d .
F1 F -0.281(3) -0.335(2) -0.020(3) 0.080(6) Uani 0.50 1 d P
F2 F -0.4264(16) -0.2957(15) -0.1367(13) 0.064(4) Uani 0.50 1 d P
F3 F -0.441(4) -0.278(2) 0.018(3) 0.052(5) Uani 0.50 1 d P
F1A F -0.267(3) -0.3215(17) 0.008(3) 0.080(7) Uani 0.50 1 d P
F2A F -0.402(2) -0.2983(16) -0.1350(15) 0.112(7) Uani 0.50 1 d P
F3A F -0.462(4) -0.284(2) 0.003(3) 0.064(8) Uani 0.50 1 d P
C2 C -0.2665(4) -0.1475(3) -0.0062(3) 0.0378(9) Uani 1 1 d .
C3 C -0.3079(4) -0.0705(3) 0.0505(3) 0.0401(9) Uani 1 1 d .
H3A H -0.3839 -0.0924 0.0742 0.048 Uiso 1 1 calc R
C4 C -0.2406(4) 0.0387(3) 0.0739(3) 0.0395(9) Uani 1 1 d .
C5 C -0.2905(4) 0.1162(3) 0.1409(4) 0.0553(11) Uani 1 1 d .
F4 F -0.3189(3) 0.1953(2) 0.0939(3) 0.0911(9) Uani 1 1 d .
F5 F -0.1890(3) 0.1630(2) 0.2313(2) 0.0817(8) Uani 1 1 d .
F6 F -0.4041(3) 0.07273(19) 0.1617(2) 0.0805(9) Uani 1 1 d .
O2 O -0.1421(2) 0.0842(2) 0.04601(19) 0.0447(6) Uani 1 1 d .
Cu2 Cu 0.5000 0.5000 0.5000 0.03299(18) Uani 1 2 d S
O3 O 0.3453(2) 0.56328(17) 0.50090(17) 0.0358(6) Uani 1 1 d .
C6 C 0.1850(4) 0.6347(3) 0.5582(3) 0.0448(9) Uani 1 1 d .
F7 F 0.0928(3) 0.6020(2) 0.46262(19) 0.0755(8) Uani 1 1 d .
F8 F 0.1140(3) 0.63068(19) 0.62649(19) 0.0630(7) Uani 1 1 d .
F9 F 0.2460(3) 0.73773(17) 0.56987(19) 0.0608(6) Uani 1 1 d .
C7 C 0.2924(4) 0.5692(3) 0.5739(3) 0.0359(8) Uani 1 1 d .
C8 C 0.3227(4) 0.5272(3) 0.6623(3) 0.0445(9) Uani 1 1 d .
H8A H 0.2778 0.5406 0.7122 0.053 Uiso 1 1 calc R
C9 C 0.4189(4) 0.4650(3) 0.6793(3) 0.0389(9) Uani 1 1 d .
C10 C 0.4419(6) 0.4207(4) 0.7786(4) 0.0610(13) Uani 1 1 d .
F10 F 0.5861(7) 0.4331(6) 0.8259(5) 0.050(2) Uani 0.50 1 d P
F11 F 0.3917(19) 0.4612(14) 0.8453(12) 0.097(6) Uani 0.50 1 d P
F12 F 0.3961(11) 0.3164(8) 0.7574(9) 0.057(2) Uani 0.50 1 d P
F10A F 0.4211(17) 0.4774(13) 0.8576(11) 0.068(4) Uani 0.50 1 d P
F11A F 0.561(2) 0.4139(18) 0.8147(13) 0.231(11) Uani 0.50 1 d P
F12A F 0.355(2) 0.3270(12) 0.7551(12) 0.216(10) Uani 0.50 1 d P
O4 O 0.4878(2) 0.43969(17) 0.62270(17) 0.0372(6) Uani 1 1 d .
O01 O -0.0384(2) 0.01485(17) -0.14894(16) 0.0315(5) Uani 1 1 d .
N1 N -0.1531(3) 0.0331(2) -0.20485(19) 0.0282(6) Uani 1 1 d .
C01 C -0.1576(3) 0.1445(2) -0.2202(2) 0.0314(8) Uani 1 1 d .
C02 C -0.0706(4) 0.1682(3) -0.2917(3) 0.0463(10) Uani 1 1 d .
H02A H 0.0270 0.1797 -0.2532 0.069 Uiso 1 1 calc R
H02B H -0.0847 0.2319 -0.3162 0.069 Uiso 1 1 calc R
H02C H -0.0986 0.1081 -0.3511 0.069 Uiso 1 1 calc R
C03 C -0.0973(4) 0.2263(3) -0.1162(3) 0.0384(8) Uani 1 1 d .
H03A H 0.0018 0.2336 -0.0883 0.058 Uiso 1 1 calc R
H03B H -0.1424 0.2025 -0.0672 0.058 Uiso 1 1 calc R
H03C H -0.1128 0.2948 -0.1267 0.058 Uiso 1 1 calc R
C04 C -0.3182(3) 0.1242(2) -0.2745(2) 0.0327(8) Uani 1 1 d .
C05 C -0.3581(4) 0.1846(3) -0.3604(3) 0.0475(10) Uani 1 1 d .
H05A H -0.4585 0.1676 -0.3894 0.071 Uiso 1 1 calc R
H05B H -0.3196 0.1636 -0.4153 0.071 Uiso 1 1 calc R
H05C H -0.3214 0.2609 -0.3313 0.071 Uiso 1 1 calc R
C06 C -0.3980(4) 0.1397(3) -0.1966(3) 0.0415(9) Uani 1 1 d .
H06A H -0.4962 0.1264 -0.2345 0.062 Uiso 1 1 calc R
H06B H -0.3631 0.2125 -0.1549 0.062 Uiso 1 1 calc R
H06C H -0.3854 0.0901 -0.1511 0.062 Uiso 1 1 calc R
N2 N -0.3573(3) 0.0059(2) -0.3213(2) 0.0360(7) Uani 1 1 d .
O02 O -0.4755(3) -0.04226(19) -0.38923(19) 0.0499(7) Uani 1 1 d .
C07 C -0.2609(3) -0.0425(2) -0.2738(2) 0.0308(8) Uani 1 1 d .
C08 C -0.2728(3) -0.1559(2) -0.2981(2) 0.0309(8) Uani 1 1 d .
C09 C -0.3846(4) -0.2371(3) -0.3716(3) 0.0359(8) Uani 1 1 d .
H09A H -0.4668 -0.2256 -0.4132 0.043 Uiso 1 1 calc R
N4 N -0.2278(3) -0.3126(2) -0.3014(2) 0.0325(7) Uani 1 1 d .
C041 C -0.1661(4) -0.4029(3) -0.2846(3) 0.0414(9) Uani 1 1 d .
H04A H -0.1328 -0.4235 -0.3434 0.050 Uiso 1 1 calc R
H04B H -0.2390 -0.4640 -0.2851 0.050 Uiso 1 1 calc R
C042 C -0.0479(4) -0.3799(3) -0.1846(3) 0.0394(9) Uani 1 1 d .
H04C H -0.0801 -0.3595 -0.1252 0.047 Uiso 1 1 calc R
H04D H 0.0265 -0.3197 -0.1838 0.047 Uiso 1 1 calc R
C043 C 0.0087(4) -0.4773(3) -0.1734(3) 0.0443(9) Uani 1 1 d .
H04E H -0.0654 -0.5357 -0.1707 0.053 Uiso 1 1 calc R
H04F H 0.0335 -0.5003 -0.2359 0.053 Uiso 1 1 calc R
C044 C 0.1338(5) -0.4598(3) -0.0784(3) 0.0569(11) Uani 1 1 d .
H04G H 0.1629 -0.5254 -0.0772 0.085 Uiso 1 1 calc R
H04H H 0.1099 -0.4390 -0.0156 0.085 Uiso 1 1 calc R
H04I H 0.2090 -0.4036 -0.0810 0.085 Uiso 1 1 calc R
C010 C -0.1743(3) -0.2086(2) -0.2556(2) 0.0322(8) Uani 1 1 d .
H01A H -0.0870 -0.1770 -0.2045 0.039 Uiso 1 1 calc R
N3 N -0.3573 -0.3326 -0.3739 0.036 Uani 1 1 d .
C1S C -0.1244 -0.2262 0.4985 0.059 Uani 0.50 1 d P
H1SA H -0.0446 -0.2402 0.5427 0.088 Uiso 0.50 1 d P
H1SB H -0.1981 -0.2389 0.5274 0.088 Uiso 0.50 1 d P
H1SC H -0.1518 -0.2720 0.4310 0.088 Uiso 0.50 1 d P
C2S C -0.0923 -0.1173 0.4900 0.043 Uani 0.50 1 d P
C3S C 0.0434 -0.0571 0.5339 0.051 Uani 0.50 1 d P
H3SA H 0.1110 -0.0856 0.5751 0.062 Uiso 0.50 1 d P
C4S C 0.0811 0.0444 0.5180 0.061 Uani 0.50 1 d P
C6S C -0.0168 0.0856 0.4583 0.092 Uani 0.50 1 d P
H6SA H 0.0093 0.1557 0.4473 0.110 Uiso 0.50 1 d P
C7S C -0.1525 0.0254 0.4144 0.062 Uani 0.50 1 d P
H7SA H -0.2201 0.0538 0.3732 0.074 Uiso 0.50 1 d P
C8S C -0.1903 -0.0761 0.4303 0.051 Uani 0.50 1 d P
H8SA H -0.2840 -0.1177 0.4000 0.062 Uiso 0.50 1 d P
C5S C 0.2372 0.1167 0.5674 0.083 Uani 0.50 1 d P
H5SA H 0.2932 0.0786 0.6064 0.124 Uiso 0.50 1 d P
H5SB H 0.2721 0.1342 0.5129 0.124 Uiso 0.50 1 d P
H5SC H 0.2394 0.1806 0.6123 0.124 Uiso 0.50 1 d P
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
O01 Cu1 O01 180.0 2 .
O01 Cu1 O1 92.18(9) 2 2
O01 Cu1 O1 87.82(9) . 2
O01 Cu1 O1 87.82(9) 2 .
O01 Cu1 O1 92.18(9) . .
O1 Cu1 O1 180.00(12) 2 .
O01 Cu1 O2 80.06(9) 2 .
O01 Cu1 O2 99.94(9) . .
O1 Cu1 O2 95.20(9) 2 .
O1 Cu1 O2 84.80(9) . .
O01 Cu1 O2 99.94(9) 2 2
O01 Cu1 O2 80.06(9) . 2
O1 Cu1 O2 84.80(9) 2 2
O1 Cu1 O2 95.20(9) . 2
O2 Cu1 O2 180.00(11) . 2
C2 O1 Cu1 126.7(2) . .
F3 C1 F2A 117(2) . .
F3 C1 F1 107.6(18) . .
F2A C1 F1 94.6(18) . .
F3 C1 F1A 100.7(19) . .
F2A C1 F1A 110.2(17) . .
F1 C1 F1A 16(3) . .
F3 C1 F2 108(2) . .
F2A C1 F2 10.9(17) . .
F1 C1 F2 103.1(17) . .
F1A C1 F2 118.8(16) . .
F3 C1 F3A 10(4) . .
F2A C1 F3A 107(2) . .
F1 C1 F3A 111.5(18) . .
F1A C1 F3A 107.0(18) . .
F2 C1 F3A 98(2) . .
F3 C1 C2 111.9(15) . .
F2A C1 C2 109.1(9) . .
F1 C1 C2 115.3(12) . .
F1A C1 C2 106.7(11) . .
F2 C1 C2 110.5(8) . .
F3A C1 C2 116.4(14) . .
O1 C2 C3 128.4(3) . .
O1 C2 C1 113.3(3) . .
C3 C2 C1 118.3(3) . .
C2 C3 C4 122.4(3) . .
O2 C4 C3 128.6(4) . .
O2 C4 C5 113.3(3) . .
C3 C4 C5 118.2(3) . .
F6 C5 F5 108.6(4) . .
F6 C5 F4 106.3(4) . .
F5 C5 F4 106.3(3) . .
F6 C5 C4 114.9(3) . .
F5 C5 C4 109.5(3) . .
F4 C5 C4 110.9(4) . .
C4 O2 Cu1 122.2(2) . .
O3 Cu2 O3 180.00(10) . 2_666
O3 Cu2 O4 92.11(10) . .
O3 Cu2 O4 87.89(10) 2_666 .
O3 Cu2 O4 87.89(10) . 2_666
O3 Cu2 O4 92.11(10) 2_666 2_666
O4 Cu2 O4 180.0 . 2_666
O3 Cu2 N3 84.34(6) . 1_666
O3 Cu2 N3 95.66(6) 2_666 1_666
O4 Cu2 N3 86.78(7) . 1_666
O4 Cu2 N3 93.22(7) 2_666 1_666
O3 Cu2 N3 95.66(6) . 2
O3 Cu2 N3 84.34(6) 2_666 2
O4 Cu2 N3 93.22(7) . 2
O4 Cu2 N3 86.78(7) 2_666 2
N3 Cu2 N3 180.0 1_666 2
C7 O3 Cu2 124.3(2) . .
F7 C6 F9 106.9(3) . .
F7 C6 F8 107.4(3) . .
F9 C6 F8 106.3(3) . .
F7 C6 C7 111.5(3) . .
F9 C6 C7 111.0(3) . .
F8 C6 C7 113.3(3) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 112.0(3) . .
C8 C7 C6 119.7(3) . .
O3 C7 Cu2 34.30(15) . .
C8 C7 Cu2 94.1(2) . .
C6 C7 Cu2 145.9(2) . .
C7 C8 C9 121.8(3) . .
O4 C9 C8 128.0(3) . .
O4 C9 C10 114.7(3) . .
C8 C9 C10 117.3(3) . .
O4 C9 Cu2 34.92(16) . .
C8 C9 Cu2 93.4(2) . .
C10 C9 Cu2 149.0(3) . .
F11A C10 F11 114.9(12) . .
F11A C10 F12A 110.1(13) . .
F11 C10 F12A 94.3(13) . .
F11A C10 F10A 103.5(12) . .
F11 C10 F10A 14.1(14) . .
F12A C10 F10A 106.7(11) . .
F11A C10 F12 90.1(12) . .
F11 C10 F12 109.1(10) . .
F12A C10 F12 20.9(11) . .
F10A C10 F12 119.0(10) . .
F11A C10 F10 10.3(13) . .
F11 C10 F10 109.8(10) . .
F12A C10 F10 120.2(11) . .
F10A C10 F10 97.3(9) . .
F12 C10 F10 100.3(6) . .
F11A C10 C9 113.1(8) . .
F11 C10 C9 114.9(9) . .
F12A C10 C9 107.6(8) . .
F10A C10 C9 115.6(9) . .
F12 C10 C9 112.2(6) . .
F10 C10 C9 109.6(5) . .
C9 O4 Cu2 124.1(2) . .
N1 O01 Cu1 124.20(17) . .
O01 N1 C07 124.5(3) . .
O01 N1 C01 121.0(2) . .
C07 N1 C01 112.3(2) . .
N1 C01 C03 111.1(2) . .
N1 C01 C02 105.5(3) . .
C03 C01 C02 110.6(3) . .
N1 C01 C04 99.6(2) . .
C03 C01 C04 115.1(3) . .
C02 C01 C04 114.0(3) . .
N2 C04 C05 110.0(3) . .
N2 C04 C06 106.5(3) . .
C05 C04 C06 110.9(3) . .
N2 C04 C01 100.3(2) . .
C05 C04 C01 115.0(3) . .
C06 C04 C01 113.2(3) . .
O02 N2 C07 125.4(3) . .
O02 N2 C04 121.9(3) . .
C07 N2 C04 112.2(2) . .
N1 C07 N2 108.3(3) . .
N1 C07 C08 126.7(3) . .
N2 C07 C08 124.9(3) . .
C010 C08 C09 105.1(3) . .
C010 C08 C07 127.1(3) . .
C09 C08 C07 127.8(3) . .
N3 C09 C08 110.7(3) . .
C010 N4 N3 112.3(2) . .
C010 N4 C041 128.9(3) . .
N3 N4 C041 118.8(2) . .
N4 C041 C042 114.5(3) . .
C041 C042 C043 111.0(3) . .
C044 C043 C042 114.8(3) . .
N4 C010 C08 106.9(3) . .
C09 N3 N4 105.07(18) . .
C09 N3 Cu2 125.42(14) . 1_444
N4 N3 Cu2 129.04(11) . 1_444
C2S C1S C6S 32.8 . 2_556
C4S C2S C6S 82.8 2_556 2_556
C4S C2S C8S 53.0 2_556 .
C6S C2S C8S 135.8 2_556 .
C4S C2S C3S 67.6 2_556 .
C6S C2S C3S 17.5 2_556 .
C8S C2S C3S 120.0 . .
C4S C2S C1S 173.9 2_556 .
C6S C2S C1S 102.8 2_556 .
C8S C2S C1S 121.4 . .
C3S C2S C1S 118.3 . .
C4S C2S C5S 77.6 2_556 2_556
C6S C2S C5S 158.3 2_556 2_556
C8S C2S C5S 26.0 . 2_556
C3S C2S C5S 145.2 . 2_556
C1S C2S C5S 96.5 . 2_556
C6S C3S C7S 116.4 2_556 2_556
C6S C3S C4S 83.7 2_556 2_556
C7S C3S C4S 152.2 2_556 2_556
C6S C3S C2S 46.1 2_556 .
C7S C3S C2S 162.5 2_556 .
C4S C3S C2S 41.6 2_556 .
C6S C3S C4S 157.2 2_556 .
C7S C3S C4S 76.3 2_556 .
C4S C3S C4S 78.8 2_556 .
C2S C3S C4S 120.0 . .
C6S C3S C8S 153.9 2_556 2_556
C7S C3S C8S 43.0 2_556 2_556
C4S C3S C8S 111.3 2_556 2_556
C2S C3S C8S 152.8 . 2_556
C4S C3S C8S 33.3 . 2_556
C2S C4S C8S 82.8 2_556 2_556
C2S C4S C3S 70.8 2_556 2_556
C8S C4S C3S 152.2 2_556 2_556
C2S C4S C6S 53.0 2_556 .
C8S C4S C6S 135.8 2_556 .
C3S C4S C6S 19.5 2_556 .
C2S C4S C3S 169.3 2_556 .
C8S C4S C3S 103.7 2_556 .
C3S C4S C3S 101.2 2_556 .
C6S C4S C3S 120.0 . .
C2S C4S C7S 141.6 2_556 2_556
C8S C4S C7S 59.7 2_556 2_556
C3S C4S C7S 143.6 2_556 2_556
C6S C4S C7S 163.1 . 2_556
C3S C4S C7S 44.0 . 2_556
C2S C4S C5S 66.1 2_556 .
C8S C4S C5S 19.0 2_556 .
C3S C4S C5S 136.9 2_556 .
C6S C4S C5S 118.4 . .
C3S C4S C5S 121.6 . .
C7S C4S C5S 77.8 2_556 .
C2S C4S C4S 121.7 2_556 2_556
C8S C4S C4S 151.4 2_556 2_556
C3S C4S C4S 51.3 2_556 2_556
C6S C4S C4S 70.3 . 2_556
C3S C4S C4S 49.9 . 2_556
C7S C4S C4S 93.1 2_556 2_556
C5S C4S C4S 170.3 . 2_556
C2S C4S C6S 163.6 2_556 2_556
C8S C4S C6S 107.0 2_556 2_556
C3S C4S C6S 96.9 2_556 2_556
C6S C4S C6S 116.0 . 2_556
C3S C4S C6S 5.7 . 2_556
C7S C4S C6S 47.6 2_556 2_556
C5S C4S C6S 125.4 . 2_556
C4S C4S C6S 45.7 2_556 2_556
C3S C6S C2S 116.4 2_556 2_556
C3S C6S C4S 76.8 2_556 .
C2S C6S C4S 44.2 2_556 .
C3S C6S C7S 46.1 2_556 .
C2S C6S C7S 162.5 2_556 .
C4S C6S C7S 120.0 . .
C3S C6S C4S 17.2 2_556 2_556
C2S C6S C4S 107.1 2_556 2_556
C4S C6S C4S 64.0 . 2_556
C7S C6S C4S 56.2 . 2_556
C3S C6S C1S 151.4 2_556 2_556
C2S C6S C1S 44.4 2_556 2_556
C4S C6S C1S 88.6 . 2_556
C7S C6S C1S 150.4 . 2_556
C4S C6S C1S 150.0 2_556 2_556
C3S C7S C6S 17.5 2_556 .
C3S C7S C8S 103.7 2_556 .
C6S C7S C8S 120.0 . .
C3S C7S C4S 59.7 2_556 2_556
C6S C7S C4S 76.3 . 2_556
C8S C7S C4S 44.0 . 2_556
C3S C7S C5S 111.6 2_556 2_556
C6S C7S C5S 128.4 . 2_556
C8S C7S C5S 9.3 . 2_556
C4S C7S C5S 52.1 2_556 2_556
C5S C8S C4S 127.7 2_556 2_556
C5S C8S C2S 87.0 2_556 .
C4S C8S C2S 44.2 2_556 .
C5S C8S C7S 150.9 2_556 .
C4S C8S C7S 76.3 2_556 .
C2S C8S C7S 120.0 . .
C5S C8S C3S 163.5 2_556 2_556
C4S C8S C3S 43.0 2_556 2_556
C2S C8S C3S 86.9 . 2_556
C7S C8S C3S 33.3 . 2_556
C8S C5S C2S 67.0 2_556 2_556
C8S C5S C4S 33.3 2_556 .
C2S C5S C4S 36.3 2_556 .
C8S C5S C7S 19.8 2_556 2_556
C2S C5S C7S 85.7 2_556 2_556
C4S C5S C7S 50.1 . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O01 2.029(2) 2
Cu1 O01 2.030(2) .
Cu1 O1 2.096(3) 2
Cu1 O1 2.096(3) .
Cu1 O2 2.203(3) .
Cu1 O2 2.203(3) 2
O1 C2 1.271(4) .
C1 F3 1.31(3) .
C1 F2A 1.32(2) .
C1 F1 1.32(3) .
C1 F1A 1.36(3) .
C1 F2 1.366(16) .
C1 F3A 1.36(3) .
C1 C2 1.559(5) .
C2 C3 1.401(5) .
C3 C4 1.416(5) .
C4 O2 1.269(4) .
C4 C5 1.541(6) .
C5 F6 1.337(5) .
C5 F5 1.351(5) .
C5 F4 1.356(5) .
Cu2 O3 1.974(2) .
Cu2 O3 1.974(2) 2_666
Cu2 O4 2.003(2) .
Cu2 O4 2.003(2) 2_666
Cu2 N3 2.4861 1_666
Cu2 N3 2.4862 2
O3 C7 1.276(4) .
C6 F7 1.344(4) .
C6 F9 1.347(4) .
C6 F8 1.353(4) .
C6 C7 1.546(5) .
C7 C8 1.403(5) .
C8 C9 1.420(5) .
C9 O4 1.254(4) .
C9 C10 1.550(6) .
C10 F11A 1.233(18) .
C10 F11 1.281(15) .
C10 F12A 1.314(16) .
C10 F10A 1.321(15) .
C10 F12 1.324(12) .
C10 F10 1.433(10) .
O01 N1 1.328(3) .
N1 C07 1.352(4) .
N1 C01 1.532(4) .
C01 C03 1.539(4) .
C01 C02 1.541(5) .
C01 C04 1.587(5) .
C04 N2 1.523(4) .
C04 C05 1.541(5) .
C04 C06 1.547(5) .
N2 O02 1.291(4) .
N2 C07 1.376(4) .
C07 C08 1.459(5) .
C08 C010 1.409(5) .
C08 C09 1.430(5) .
C09 N3 1.351(3) .
N4 C010 1.353(4) .
N4 N3 1.389(3) .
N4 C041 1.491(4) .
C041 C042 1.516(5) .
C042 C043 1.539(5) .
C043 C044 1.523(5) .
N3 Cu2 2.4861 1_444
C1S C2S 1.4432 .
C1S C6S 2.0121 2_556
C2S C4S 0.9766 2_556
C2S C6S 1.1183 2_556
C2S C8S 1.3900 .
C2S C3S 1.3900 .
C2S C5S 1.5075 2_556
C3S C6S 0.4667 2_556
C3S C7S 1.1183 2_556
C3S C4S 1.3614 2_556
C3S C4S 1.3901 .
C3S C8S 1.9796 2_556
C4S C2S 0.9766 2_556
C4S C8S 1.1183 2_556
C4S C3S 1.3614 2_556
C4S C6S 1.3899 .
C4S C7S 1.5643 2_556
C4S C5S 1.6100 .
C4S C4S 1.7463 2_556
C4S C6S 1.8292 2_556
C6S C3S 0.4667 2_556
C6S C2S 1.1183 2_556
C6S C7S 1.3900 .
C6S C4S 1.8293 2_556
C6S C1S 2.0121 2_556
C7S C3S 1.1183 2_556
C7S C8S 1.3901 .
C7S C4S 1.5643 2_556
C7S C5S 1.9940 2_556
C8S C5S 0.6614 2_556
C8S C4S 1.1183 2_556
C8S C3S 1.9796 2_556
C5S C8S 0.6614 2_556
C5S C2S 1.5075 2_556
C5S C7S 1.9940 2_556
