#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325638.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_4325638
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 H30 Cu F12 N4 O6'
_chemical_formula_weight         816.10
_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                98.558(8)
_cell_angle_beta                 107.312(8)
_cell_angle_gamma                100.499(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3435(12)
_cell_length_b                   13.1149(14)
_cell_length_c                   13.4227(14)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.20
_cell_volume                     1668.8(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      50(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.1380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19720
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blsack
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      0
_exptl_crystal_description       bulk
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.175
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0023(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0908
_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)+(0.1618P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                4147
_reflns_number_total             7694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_43.cif
_cod_data_source_block           mestyr050
_cod_original_formula_sum        'C28.50 H30 Cu F12 N4 O6'
_cod_database_code               4325638
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 0.0204(3) Uani 1 2 d S
O1 O 0.1395(5) -0.0871(4) -0.0491(4) 0.0329(11) Uani 1 1 d .
C1 C 0.2928(8) -0.1212(5) -0.1382(5) 0.0333(16) Uani 1 1 d .
F1 F 0.1923(5) -0.1725(4) -0.2299(3) 0.0529(12) Uani 1 1 d .
F2 F 0.3295(5) -0.1947(3) -0.0850(4) 0.0515(12) Uani 1 1 d .
F3 F 0.4026(5) -0.0775(3) -0.1631(4) 0.0531(13) Uani 1 1 d .
C2 C 0.2380(7) -0.0442(5) -0.0756(5) 0.0295(15) Uani 1 1 d .
C3 C 0.3033(7) 0.0646(5) -0.0538(5) 0.0283(15) Uani 1 1 d .
H3A H 0.3801 0.0857 -0.0773 0.034 Uiso 1 1 calc R
C4 C 0.2584(7) 0.1428(5) 0.0018(5) 0.0291(15) Uani 1 1 d .
C5 C 0.3405(8) 0.2575(6) 0.0260(5) 0.0346(17) Uani 1 1 d .
F4 F 0.4044(5) 0.2926(3) 0.1327(3) 0.0525(13) Uani 1 1 d .
F5 F 0.4397(4) 0.2739(3) -0.0177(3) 0.0357(10) Uani 1 1 d .
F6 F 0.2566(5) 0.3201(4) -0.0059(4) 0.0588(14) Uani 1 1 d .
O2 O 0.1575(5) 0.1306(4) 0.0362(3) 0.0326(11) Uani 1 1 d .
O1A O 0.0479(4) -0.0151(3) 0.1533(3) 0.0244(10) Uani 1 1 d .
N1A N 0.1674(6) -0.0316(4) 0.2082(4) 0.0242(12) Uani 1 1 d .
C1A C 0.1791(7) -0.1397(4) 0.2272(5) 0.0238(14) Uani 1 1 d .
C2A C 0.1113(7) -0.2241(5) 0.1245(5) 0.0280(15) Uani 1 1 d .
H2AA H 0.1606 -0.2103 0.0740 0.042 Uiso 1 1 calc R
H2AB H 0.0135 -0.2222 0.0930 0.042 Uiso 1 1 calc R
H2AC H 0.1161 -0.2942 0.1401 0.042 Uiso 1 1 calc R
C3A C 0.1035(7) -0.1615(5) 0.3065(5) 0.0330(16) Uani 1 1 d .
H3AA H 0.0028 -0.1736 0.2709 0.049 Uiso 1 1 calc R
H3AB H 0.1353 -0.1003 0.3668 0.049 Uiso 1 1 calc R
H3AC H 0.1240 -0.2247 0.3326 0.049 Uiso 1 1 calc R
C4A C 0.3397(7) -0.1198(4) 0.2751(5) 0.0233(14) Uani 1 1 d .
C5A C 0.4111(7) -0.1346(5) 0.1920(5) 0.0289(15) Uani 1 1 d .
H5AA H 0.5121 -0.1205 0.2278 0.043 Uiso 1 1 calc R
H5AB H 0.3911 -0.0852 0.1446 0.043 Uiso 1 1 calc R
H5AC H 0.3763 -0.2077 0.1498 0.043 Uiso 1 1 calc R
C6A C 0.3916(8) -0.1779(5) 0.3628(5) 0.0316(16) Uani 1 1 d .
H6AA H 0.4938 -0.1607 0.3881 0.047 Uiso 1 1 calc R
H6AB H 0.3556 -0.2547 0.3348 0.047 Uiso 1 1 calc R
H6AC H 0.3590 -0.1560 0.4223 0.047 Uiso 1 1 calc R
O2A O 0.4992(5) 0.0471(3) 0.3858(3) 0.0310(11) Uani 1 1 d .
N2A N 0.3783(6) -0.0013(4) 0.3218(4) 0.0248(12) Uani 1 1 d .
C7A C 0.2761(6) 0.0452(4) 0.2759(5) 0.0203(13) Uani 1 1 d .
C8A C 0.2843(7) 0.1573(4) 0.2994(4) 0.0214(13) Uani 1 1 d .
C9A C 0.3951(7) 0.2386(4) 0.3712(5) 0.0219(13) Uani 1 1 d .
H9AA H 0.4817 0.2280 0.4127 0.026 Uiso 1 1 calc R
N3A N 0.3630(5) 0.3319(4) 0.3734(4) 0.0220(11) Uani 1 1 d .
N4A N 0.2317(5) 0.3107(3) 0.3020(4) 0.0186(11) Uani 1 1 d .
C41A C 0.1629(7) 0.3983(4) 0.2857(4) 0.0224(13) Uani 1 1 d .
H41A H 0.2339 0.4625 0.2909 0.027 Uiso 1 1 calc R
H41B H 0.1246 0.4137 0.3441 0.027 Uiso 1 1 calc R
C42A C 0.0467(7) 0.3773(5) 0.1801(5) 0.0258(14) Uani 1 1 d .
H42A H -0.0263 0.3142 0.1743 0.031 Uiso 1 1 calc R
H42B H 0.0836 0.3624 0.1207 0.031 Uiso 1 1 calc R
C43A C -0.0167(7) 0.4735(5) 0.1710(5) 0.0278(15) Uani 1 1 d .
H43A H -0.0471 0.4908 0.2335 0.033 Uiso 1 1 calc R
H43B H 0.0561 0.5352 0.1734 0.033 Uiso 1 1 calc R
C44A C -0.1406(8) 0.4565(6) 0.0693(6) 0.0370(17) Uani 1 1 d .
H44A H -0.1761 0.5208 0.0685 0.055 Uiso 1 1 calc R
H44B H -0.2143 0.3966 0.0671 0.055 Uiso 1 1 calc R
H44C H -0.1110 0.4411 0.0069 0.055 Uiso 1 1 calc R
C10A C 0.1810(7) 0.2069(5) 0.2571(4) 0.0229(14) Uani 1 1 d .
H10A H 0.0914 0.1742 0.2061 0.028 Uiso 1 1 calc R
Cu2 Cu 0.5000 0.5000 0.5000 0.0209(3) Uani 1 2 d S
O5 O 0.6589(4) 0.4406(3) 0.5005(3) 0.0220(9) Uani 1 1 d .
C11 C 0.8174(7) 0.3673(5) 0.4417(5) 0.0266(15) Uani 1 1 d .
F13 F 0.8830(4) 0.3685(3) 0.3690(3) 0.0340(10) Uani 1 1 d .
F14 F 0.9163(4) 0.4079(3) 0.5381(3) 0.0395(10) Uani 1 1 d .
F15 F 0.7640(4) 0.2660(3) 0.4383(3) 0.0320(9) Uani 1 1 d .
C12 C 0.7039(7) 0.4294(4) 0.4234(5) 0.0228(14) Uani 1 1 d .
C13 C 0.6635(7) 0.4642(5) 0.3290(5) 0.0252(14) Uani 1 1 d .
H13A H 0.7039 0.4463 0.2758 0.030 Uiso 1 1 calc R
C14 C 0.5654(7) 0.5246(5) 0.3101(5) 0.0260(15) Uani 1 1 d .
C15 C 0.5272(9) 0.5641(5) 0.2065(6) 0.0364(18) Uani 1 1 d .
F16 F 0.5731(5) 0.5166(3) 0.1332(3) 0.0458(11) Uani 1 1 d .
F17 F 0.5882(5) 0.6694(3) 0.2273(4) 0.0524(12) Uani 1 1 d .
F18 F 0.3920(5) 0.5529(4) 0.1634(3) 0.0482(12) Uani 1 1 d .
O6 O 0.4999(4) 0.5550(3) 0.3715(3) 0.0247(10) Uani 1 1 d .
C11S C -0.1503(4) -0.2528(3) -0.5155(3) 0.019(3) Uiso 0.50 1 d PR
H11A H -0.2437 -0.2766 -0.5654 0.029 Uiso 0.50 1 d PR
H11B H -0.0929 -0.2957 -0.5364 0.029 Uiso 0.50 1 d PR
H11C H -0.1510 -0.2590 -0.4453 0.029 Uiso 0.50 1 d PR
C1S C -0.0899(4) -0.1332(3) -0.5146(3) 0.034(3) Uiso 0.50 1 d PR
C2S C -0.1653(4) -0.0788(3) -0.5832(3) 0.050(4) Uiso 0.50 1 d PR
H2SA H -0.2585 -0.1129 -0.6298 0.060 Uiso 0.50 1 d PR
C3S C -0.1057(4) 0.0248(3) -0.5841(3) 0.036(3) Uiso 0.50 1 d PR
H3SA H -0.1577 0.0623 -0.6314 0.044 Uiso 0.50 1 d PR
C4S C 0.0293(4) 0.0741(3) -0.5166(3) 0.069(5) Uiso 0.50 1 d PR
C5S C 0.1047(4) 0.0197(3) -0.4481(3) 0.065(5) Uiso 0.50 1 d PR
H5SA H 0.1979 0.0538 -0.4015 0.078 Uiso 0.50 1 d PR
C6S C 0.0451(4) -0.0839(3) -0.4471(3) 0.038(3) Uiso 0.50 1 d PR
H6SA H 0.0971 -0.1214 -0.3998 0.046 Uiso 0.50 1 d PR
C41S C 0.0787(4) 0.1972(3) -0.5240(3) 0.079(6) Uiso 0.50 1 d PR
H41C H 0.0213 0.2202 -0.5826 0.095 Uiso 0.50 1 d PR
C42S C 0.1869(4) 0.2666(3) -0.4590(3) 0.091(8) Uiso 0.50 1 d PR
H42E H 0.2438 0.2487 -0.4028 0.110 Uiso 0.50 1 d PR
H42C H 0.2056 0.3330 -0.4697 0.110 Uiso 0.50 1 d PR
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
O1A Cu1 O1A 180.00(7) 2 .
O1A Cu1 O2 92.93(17) 2 2
O1A Cu1 O2 87.07(17) . 2
O1A Cu1 O2 87.07(17) 2 .
O1A Cu1 O2 92.93(17) . .
O2 Cu1 O2 180.0 2 .
O1A Cu1 O1 99.36(16) 2 2
O1A Cu1 O1 80.64(16) . 2
O2 Cu1 O1 85.79(17) 2 2
O2 Cu1 O1 94.21(17) . 2
O1A Cu1 O1 80.64(16) 2 .
O1A Cu1 O1 99.36(16) . .
O2 Cu1 O1 94.21(17) 2 .
O2 Cu1 O1 85.79(17) . .
O1 Cu1 O1 180.0 2 .
C2 O1 Cu1 122.9(4) . .
F2 C1 F3 106.9(6) . .
F2 C1 F1 106.6(6) . .
F3 C1 F1 107.1(6) . .
F2 C1 C2 111.0(6) . .
F3 C1 C2 115.2(6) . .
F1 C1 C2 109.7(6) . .
O1 C2 C3 128.2(6) . .
O1 C2 C1 114.2(6) . .
C3 C2 C1 117.6(6) . .
C4 C3 C2 122.1(6) . .
O2 C4 C3 128.1(6) . .
O2 C4 C5 114.1(6) . .
C3 C4 C5 117.9(6) . .
F6 C5 F5 107.2(6) . .
F6 C5 F4 107.1(5) . .
F5 C5 F4 106.3(6) . .
F6 C5 C4 110.9(6) . .
F5 C5 C4 115.2(5) . .
F4 C5 C4 109.8(6) . .
C4 O2 Cu1 127.9(4) . .
N1A O1A Cu1 123.4(3) . .
O1A N1A C7A 124.4(5) . .
O1A N1A C1A 121.0(5) . .
C7A N1A C1A 112.0(5) . .
N1A C1A C2A 111.4(5) . .
N1A C1A C3A 106.3(5) . .
C2A C1A C3A 109.6(5) . .
N1A C1A C4A 99.9(5) . .
C2A C1A C4A 115.1(5) . .
C3A C1A C4A 113.8(5) . .
C6A C4A N2A 109.5(5) . .
C6A C4A C5A 110.9(5) . .
N2A C4A C5A 105.9(5) . .
C6A C4A C1A 115.2(5) . .
N2A C4A C1A 100.4(4) . .
C5A C4A C1A 114.0(5) . .
O2A N2A C7A 125.7(5) . .
O2A N2A C4A 122.4(5) . .
C7A N2A C4A 111.4(5) . .
N1A C7A N2A 108.1(5) . .
N1A C7A C8A 127.2(6) . .
N2A C7A C8A 124.7(5) . .
C10A C8A C9A 105.3(5) . .
C10A C8A C7A 126.3(6) . .
C9A C8A C7A 128.3(6) . .
N3A C9A C8A 111.0(6) . .
C9A N3A N4A 104.9(5) . .
C9A N3A Cu2 126.3(4) . .
N4A N3A Cu2 128.2(3) . .
C10A N4A N3A 112.3(5) . .
C10A N4A C41A 128.6(5) . .
N3A N4A C41A 119.0(4) . .
N4A C41A C42A 114.6(4) . .
C41A C42A C43A 110.3(5) . .
C44A C43A C42A 113.6(5) . .
N4A C10A C8A 106.5(5) . .
O5 Cu2 O5 179.999(1) . 2_666
O5 Cu2 O6 92.25(16) . .
O5 Cu2 O6 87.75(16) 2_666 .
O5 Cu2 O6 87.75(16) . 2_666
O5 Cu2 O6 92.25(16) 2_666 2_666
O6 Cu2 O6 180.0(2) . 2_666
O5 Cu2 N3A 84.32(16) . .
O5 Cu2 N3A 95.68(16) 2_666 .
O6 Cu2 N3A 85.08(15) . .
O6 Cu2 N3A 94.92(15) 2_666 .
O5 Cu2 N3A 95.68(16) . 2_666
O5 Cu2 N3A 84.32(16) 2_666 2_666
O6 Cu2 N3A 94.92(15) . 2_666
O6 Cu2 N3A 85.08(15) 2_666 2_666
N3A Cu2 N3A 179.999(1) . 2_666
C12 O5 Cu2 124.2(4) . .
F15 C11 F13 107.2(4) . .
F15 C11 F14 107.7(5) . .
F13 C11 F14 106.7(5) . .
F15 C11 C12 110.8(5) . .
F13 C11 C12 113.3(5) . .
F14 C11 C12 110.9(5) . .
O5 C12 C13 128.8(6) . .
O5 C12 C11 112.1(5) . .
C13 C12 C11 119.1(5) . .
C14 C13 C12 121.6(5) . .
O6 C14 C13 127.8(6) . .
O6 C14 C15 112.4(6) . .
C13 C14 C15 119.8(5) . .
F18 C15 F16 108.3(6) . .
F18 C15 F17 107.2(6) . .
F16 C15 F17 106.4(5) . .
F18 C15 C14 112.6(6) . .
F16 C15 C14 113.0(6) . .
F17 C15 C14 109.1(6) . .
C14 O6 Cu2 123.2(4) . .
C42S C11S C41S 152.3(14) 2_554 2_554
C42S C11S C1S 112.4(10) 2_554 .
C41S C11S C1S 39.9(5) 2_554 .
C4S C1S C41S 116.1(7) 2_554 2_554
C4S C1S C6S 33.5(5) 2_554 .
C41S C1S C6S 85.9(4) 2_554 .
C4S C1S C2S 88.2(5) 2_554 .
C41S C1S C2S 153.8(4) 2_554 .
C6S C1S C2S 120.0 . .
C4S C1S C11S 149.3(5) 2_554 .
C41S C1S C11S 33.3(4) 2_554 .
C6S C1S C11S 118.3 . .
C2S C1S C11S 121.6 . .
C4S C1S C5S 57.0(4) 2_554 2_554
C41S C1S C5S 168.8(6) 2_554 2_554
C6S C1S C5S 89.2(2) . 2_554
C2S C1S C5S 31.2(2) . 2_554
C11S C1S C5S 152.4(2) . 2_554
C4S C1S C42S 161.7(7) 2_554 2_554
C41S C1S C42S 45.7(3) 2_554 2_554
C6S C1S C42S 130.4(2) . 2_554
C2S C1S C42S 109.3(2) . 2_554
C11S C1S C42S 12.5(2) . 2_554
C5S C1S C42S 140.4(5) 2_554 2_554
C5S C2S C3S 30.1(5) 2_554 .
C5S C2S C1S 91.8(5) 2_554 .
C3S C2S C1S 120.0 . .
C5S C2S C4S 59.5(4) 2_554 2_554
C3S C2S C4S 88.3(2) . 2_554
C1S C2S C4S 32.2(2) . 2_554
C5S C3S C6S 116.2(8) 2_554 2_554
C5S C3S C2S 33.7(5) 2_554 .
C6S C3S C2S 149.9(5) 2_554 .
C5S C3S C4S 88.3(5) 2_554 .
C6S C3S C4S 33.5(5) 2_554 .
C2S C3S C4S 120.0 . .
C6S C4S C1S 111.3(8) 2_554 2_554
C6S C4S C3S 35.2(5) 2_554 .
C1S C4S C3S 146.5(5) 2_554 .
C6S C4S C5S 151.3(5) 2_554 .
C1S C4S C5S 91.8(5) 2_554 .
C3S C4S C5S 120.0 . .
C6S C4S C5S 61.9(4) 2_554 2_554
C1S C4S C5S 162.8(7) 2_554 2_554
C3S C4S C5S 29.6(3) . 2_554
C5S C4S C5S 91.0(3) . 2_554
C6S C4S C2S 161.9(7) 2_554 2_554
C1S C4S C2S 59.6(4) 2_554 2_554
C3S C4S C2S 151.2(2) . 2_554
C5S C4S C2S 32.2(2) . 2_554
C5S C4S C2S 121.6(4) 2_554 2_554
C6S C4S C41S 79.3(5) 2_554 .
C1S C4S C41S 35.6(5) 2_554 .
C3S C4S C41S 113.2 . .
C5S C4S C41S 126.7 . .
C5S C4S C41S 141.2(3) 2_554 .
C2S C4S C41S 94.7(2) 2_554 .
C3S C5S C2S 116.2(8) 2_554 2_554
C3S C5S C6S 33.7(5) 2_554 .
C2S C5S C6S 149.9(5) 2_554 .
C3S C5S C4S 149.4(5) 2_554 .
C2S C5S C4S 88.2(5) 2_554 .
C6S C5S C4S 120.0 . .
C3S C5S C4S 62.1(4) 2_554 2_554
C2S C5S C4S 162.8(7) 2_554 2_554
C6S C5S C4S 31.5(3) . 2_554
C4S C5S C4S 89.0(3) . 2_554
C3S C5S C1S 162.0(7) 2_554 2_554
C2S C5S C1S 57.0(4) 2_554 2_554
C6S C5S C1S 150.3(2) . 2_554
C4S C5S C1S 31.2(2) . 2_554
C4S C5S C1S 118.8(5) 2_554 2_554
C4S C6S C3S 111.4(8) 2_554 2_554
C4S C6S C5S 86.6(5) 2_554 .
C3S C6S C5S 30.1(5) 2_554 .
C4S C6S C1S 35.2(5) 2_554 .
C3S C6S C1S 146.5(5) 2_554 .
C5S C6S C1S 120.0 . .
C4S C6S C41S 72.0(4) 2_554 2_554
C3S C6S C41S 164.7(7) 2_554 2_554
C5S C6S C41S 158.5(3) . 2_554
C1S C6S C41S 38.7(3) . 2_554
C11S C41S C1S 106.8(7) 2_554 2_554
C11S C41S C42S 8.6(5) 2_554 .
C1S C41S C42S 98.2(4) 2_554 .
C11S C41S C4S 135.1(5) 2_554 .
C1S C41S C4S 28.3(4) 2_554 .
C42S C41S C4S 126.5 . .
C11S C41S C6S 159.0(7) 2_554 2_554
C1S C41S C6S 55.4(3) 2_554 2_554
C42S C41S C6S 151.4(2) . 2_554
C4S C41S C6S 28.7(3) . 2_554
C11S C42S C41S 19.1(10) 2_554 .
C11S C42S C1S 55.1(8) 2_554 2_554
C41S C42S C1S 36.1(2) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1A 2.017(4) 2
Cu1 O1A 2.017(4) .
Cu1 O2 2.022(5) 2
Cu1 O2 2.022(5) .
Cu1 O1 2.183(5) 2
Cu1 O1 2.183(5) .
O1 C2 1.245(8) .
C1 F2 1.327(8) .
C1 F3 1.332(8) .
C1 F1 1.336(8) .
C1 C2 1.511(9) .
C2 C3 1.409(9) .
C3 C4 1.407(9) .
C4 O2 1.254(8) .
C4 C5 1.520(9) .
C5 F6 1.324(8) .
C5 F5 1.327(8) .
C5 F4 1.353(7) .
O1A N1A 1.311(6) .
N1A C7A 1.346(7) .
N1A C1A 1.497(8) .
C1A C2A 1.519(8) .
C1A C3A 1.527(8) .
C1A C4A 1.548(9) .
C4A C6A 1.515(9) .
C4A N2A 1.518(7) .
C4A C5A 1.519(8) .
O2A N2A 1.270(6) .
N2A C7A 1.352(8) .
C7A C8A 1.439(7) .
C8A C10A 1.375(9) .
C8A C9A 1.403(8) .
C9A N3A 1.324(8) .
N3A N4A 1.359(7) .
N3A Cu2 2.464(5) .
N4A C10A 1.340(7) .
N4A C41A 1.468(7) .
C41A C42A 1.510(8) .
C42A C43A 1.528(8) .
C43A C44A 1.522(9) .
Cu2 O5 1.941(4) .
Cu2 O5 1.941(4) 2_666
Cu2 O6 1.966(4) .
Cu2 O6 1.966(4) 2_666
Cu2 N3A 2.464(5) 2_666
O5 C12 1.256(7) .
C11 F15 1.330(7) .
C11 F13 1.344(7) .
C11 F14 1.347(7) .
C11 C12 1.529(9) .
C12 C13 1.385(9) .
C13 C14 1.385(9) .
C14 O6 1.277(7) .
C14 C15 1.524(10) .
C15 F18 1.315(9) .
C15 F16 1.335(7) .
C15 F17 1.358(8) .
C11S C42S 0.415(7) 2_554
C11S C41S 0.903(7) 2_554
C11S C1S 1.5760 .
C1S C4S 0.860(6) 2_554
C1S C41S 1.056(7) 2_554
C1S C6S 1.3900 .
C1S C2S 1.3901 .
C1S C5S 1.657(7) 2_554
C1S C42S 1.776(7) 2_554
C2S C5S 0.860(6) 2_554
C2S C3S 1.3899 .
C2S C4S 1.612(7) 2_554
C3S C5S 0.776(7) 2_554
C3S C6S 0.860(6) 2_554
C3S C4S 1.3900 .
C4S C6S 0.823(7) 2_554
C4S C1S 0.860(6) 2_554
C4S C5S 1.3900 .
C4S C5S 1.572(7) 2_554
C4S C2S 1.612(7) 2_554
C4S C41S 1.6295 .
C5S C3S 0.776(7) 2_554
C5S C2S 0.860(6) 2_554
C5S C6S 1.3899 .
C5S C4S 1.572(7) 2_554
C5S C1S 1.657(7) 2_554
C6S C4S 0.823(7) 2_554
C6S C3S 0.860(6) 2_554
C6S C41S 1.684(7) 2_554
C41S C11S 0.903(7) 2_554
C41S C1S 1.056(7) 2_554
C41S C42S 1.2853 .
C41S C6S 1.684(7) 2_554
C42S C11S 0.415(7) 2_554
C42S C1S 1.776(7) 2_554
