#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325639.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_4325639
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                98.819(7)
_cell_angle_beta                 107.258(7)
_cell_angle_gamma                99.278(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3652(11)
_cell_length_b                   13.1372(12)
_cell_length_c                   13.4400(13)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.36
_cell_volume                     1685.1(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      200(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1412
_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            20075
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.7504
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       rhomb
_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         3.251
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.0015(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     509
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2975
_reflns_number_gt                3945
_reflns_number_total             7767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_44.cif
_cod_data_source_block           mestyr100
_cod_original_formula_sum        'C28.50 H30 Cu F12 N4 O6'
_cod_database_code               4325639
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 0.0249(3) Uani 1 2 d S
O1 O 0.1296(5) -0.0861(4) -0.0510(4) 0.0373(12) Uani 1 1 d .
C1 C 0.2900(9) -0.1233(6) -0.1332(6) 0.0420(19) Uani 1 1 d .
F1 F 0.1967(6) -0.1729(4) -0.2262(4) 0.0711(16) Uani 1 1 d .
F2 F 0.318(4) -0.197(3) -0.095(2) 0.079(9) Uani 0.50 1 d P
F2S F 0.316(3) -0.199(2) -0.0677(17) 0.041(4) Uani 0.50 1 d P
F3 F 0.4031(6) -0.0827(4) -0.1499(5) 0.0826(19) Uani 1 1 d .
C2 C 0.2290(8) -0.0450(6) -0.0747(5) 0.0337(16) Uani 1 1 d .
C3 C 0.2942(8) 0.0615(5) -0.0541(5) 0.0362(17) Uani 1 1 d .
H3A H 0.3722 0.0811 -0.0760 0.043 Uiso 1 1 calc R
C4 C 0.2453(8) 0.1397(5) -0.0015(5) 0.0330(16) Uani 1 1 d .
C5 C 0.3259(8) 0.2546(6) 0.0229(6) 0.0394(18) Uani 1 1 d .
F4 F 0.3831(6) 0.2917(4) 0.1285(4) 0.081(2) Uani 1 1 d .
F5 F 0.4276(5) 0.2682(3) -0.0174(4) 0.0485(12) Uani 1 1 d .
F6 F 0.2441(5) 0.3160(4) -0.0134(6) 0.082(2) Uani 1 1 d .
O2 O 0.1434(5) 0.1295(4) 0.0308(3) 0.0358(12) Uani 1 1 d .
O1A O 0.0603(5) -0.0142(4) 0.1658(4) 0.0388(13) Uani 1 1 d .
N1A N 0.1812(7) -0.0294(4) 0.2194(5) 0.0368(15) Uani 1 1 d .
C1A C 0.1983(9) -0.1353(5) 0.2370(6) 0.0394(19) Uani 1 1 d .
C2A C 0.1296(8) -0.2198(5) 0.1349(6) 0.0431(19) Uani 1 1 d .
H2AA H 0.1772 -0.2076 0.0834 0.065 Uiso 1 1 calc R
H2AB H 0.0323 -0.2167 0.1047 0.065 Uiso 1 1 calc R
H2AC H 0.1352 -0.2896 0.1510 0.065 Uiso 1 1 calc R
C3A C 0.1307(10) -0.1584(6) 0.3197(7) 0.059(3) Uani 1 1 d .
H3AA H 0.0298 -0.1710 0.2876 0.088 Uiso 1 1 calc R
H3AB H 0.1628 -0.0979 0.3802 0.088 Uiso 1 1 calc R
H3AC H 0.1557 -0.2212 0.3445 0.088 Uiso 1 1 calc R
C4A C 0.3589(8) -0.1149(5) 0.2791(5) 0.0362(18) Uani 1 1 d .
C5A C 0.4249(8) -0.1296(6) 0.1926(6) 0.0402(18) Uani 1 1 d .
H5AA H 0.5257 -0.1161 0.2254 0.060 Uiso 1 1 calc R
H5AB H 0.4013 -0.0800 0.1460 0.060 Uiso 1 1 calc R
H5AC H 0.3903 -0.2021 0.1504 0.060 Uiso 1 1 calc R
C6A C 0.4211(10) -0.1723(6) 0.3669(6) 0.054(2) Uani 1 1 d .
H6AA H 0.5224 -0.1526 0.3892 0.081 Uiso 1 1 calc R
H6AB H 0.3900 -0.2487 0.3394 0.081 Uiso 1 1 calc R
H6AC H 0.3907 -0.1521 0.4281 0.081 Uiso 1 1 calc R
O2A O 0.5152(6) 0.0513(4) 0.3850(4) 0.0472(14) Uani 1 1 d .
N2A N 0.3933(7) 0.0024(4) 0.3259(5) 0.0379(15) Uani 1 1 d .
C7A C 0.2891(7) 0.0474(5) 0.2824(5) 0.0299(16) Uani 1 1 d .
C8A C 0.2936(8) 0.1603(5) 0.3043(5) 0.0304(16) Uani 1 1 d .
C9A C 0.4009(8) 0.2401(5) 0.3743(5) 0.0297(15) Uani 1 1 d .
H9AA H 0.4878 0.2298 0.4155 0.036 Uiso 1 1 calc R
N3A N 0.3655(6) 0.3331(4) 0.3758(4) 0.0285(13) Uani 1 1 d .
N4A N 0.2331(6) 0.3116(4) 0.3052(4) 0.0256(12) Uani 1 1 d .
C41A C 0.1625(7) 0.3984(5) 0.2875(5) 0.0270(15) Uani 1 1 d .
H41A H 0.2318 0.4619 0.2922 0.032 Uiso 1 1 calc R
H41B H 0.1236 0.4144 0.3456 0.032 Uiso 1 1 calc R
C42A C 0.0476(7) 0.3776(5) 0.1823(5) 0.0333(16) Uani 1 1 d .
H42A H 0.0847 0.3613 0.1232 0.040 Uiso 1 1 calc R
H42B H -0.0244 0.3157 0.1773 0.040 Uiso 1 1 calc R
C43A C -0.0155(8) 0.4723(5) 0.1719(5) 0.0355(17) Uani 1 1 d .
H43A H 0.0563 0.5331 0.1741 0.043 Uiso 1 1 calc R
H43B H -0.0476 0.4905 0.2334 0.043 Uiso 1 1 calc R
C44A C -0.1372(9) 0.4540(6) 0.0688(6) 0.050(2) Uani 1 1 d .
H44A H -0.1749 0.5177 0.0661 0.075 Uiso 1 1 calc R
H44B H -0.2093 0.3946 0.0666 0.075 Uiso 1 1 calc R
H44C H -0.1055 0.4379 0.0075 0.075 Uiso 1 1 calc R
C10A C 0.1885(7) 0.2083(5) 0.2624(5) 0.0289(15) Uani 1 1 d .
H10A H 0.1000 0.1746 0.2122 0.035 Uiso 1 1 calc R
Cu2 Cu 0.5000 0.5000 0.5000 0.0261(3) Uani 1 2 d S
O5 O 0.6582(5) 0.4390(3) 0.5006(3) 0.0269(10) Uani 1 1 d .
C11 C 0.8186(7) 0.3658(5) 0.4411(5) 0.0333(17) Uani 1 1 d .
F13 F 0.8831(4) 0.3659(3) 0.3698(3) 0.0445(11) Uani 1 1 d .
F14 F 0.9159(4) 0.4069(4) 0.5377(4) 0.0529(13) Uani 1 1 d .
F15 F 0.7688(5) 0.2657(3) 0.4395(3) 0.0438(11) Uani 1 1 d .
C12 C 0.7054(7) 0.4282(5) 0.4238(5) 0.0277(15) Uani 1 1 d .
C13 C 0.6620(7) 0.4610(5) 0.3287(5) 0.0303(16) Uani 1 1 d .
H13A H 0.7018 0.4420 0.2753 0.036 Uiso 1 1 calc R
C14 C 0.5620(7) 0.5210(5) 0.3087(5) 0.0302(16) Uani 1 1 d .
C15 C 0.5247(9) 0.5596(6) 0.2045(6) 0.0363(18) Uani 1 1 d .
F16 F 0.5655(16) 0.5044(18) 0.1268(16) 0.032(4) Uani 0.50 1 d P
F17 F 0.594(3) 0.6589(15) 0.218(2) 0.040(5) Uani 0.50 1 d P
F18 F 0.3903(5) 0.5524(4) 0.1638(4) 0.0613(14) Uani 1 1 d .
F16S F 0.564(3) 0.513(3) 0.137(2) 0.095(10) Uani 0.50 1 d P
F17S F 0.575(4) 0.666(3) 0.230(3) 0.079(10) Uani 0.50 1 d P
O6 O 0.4976(4) 0.5528(3) 0.3694(3) 0.0304(11) Uani 1 1 d .
C11S C -0.1522(4) -0.2546(3) -0.5164(3) 0.044(5) Uani 0.50 1 d PR
H11A H -0.2456 -0.2783 -0.5662 0.067 Uiso 0.50 1 d PR
H11B H -0.0948 -0.2975 -0.5373 0.067 Uiso 0.50 1 d PR
H11C H -0.1529 -0.2607 -0.4462 0.067 Uiso 0.50 1 d PR
C1S C -0.0918(4) -0.1350(3) -0.5155(3) 0.050(5) Uani 0.50 1 d PR
C2S C -0.1671(4) -0.0806(3) -0.5840(3) 0.087(7) Uani 0.50 1 d PR
H2SA H -0.2604 -0.1147 -0.6306 0.104 Uiso 0.50 1 d PR
C3S C -0.1075(4) 0.0230(3) -0.5850(3) 0.098(11) Uani 0.50 1 d PR
H3SA H -0.1596 0.0605 -0.6323 0.117 Uiso 0.50 1 d PR
C4S C 0.0274(4) 0.0723(3) -0.5175(3) 0.20(3) Uani 0.50 1 d PR
C5S C 0.1028(4) 0.0179(3) -0.4490(3) 0.129(17) Uani 0.50 1 d PR
H5SA H 0.1960 0.0520 -0.4023 0.155 Uiso 0.50 1 d PR
C6S C 0.0432(4) -0.0857(3) -0.4480(3) 0.104(12) Uani 0.50 1 d PR
H6SA H 0.0953 -0.1232 -0.4007 0.124 Uiso 0.50 1 d PR
C41S C 0.0768(4) 0.1954(3) -0.5248(3) 0.20(2) Uani 0.50 1 d PR
H41C H 0.0194 0.2184 -0.5835 0.239 Uiso 0.50 1 d PR
C42S C 0.1850(4) 0.2648(3) -0.4599(3) 0.145(19) Uani 0.50 1 d PR
H42E H 0.2420 0.2469 -0.4036 0.174 Uiso 0.50 1 d PR
H42C H 0.2038 0.3312 -0.4706 0.174 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
O2 Cu1 O2 180.0 2 .
O2 Cu1 O1 88.88(18) 2 2
O2 Cu1 O1 91.12(18) . 2
O2 Cu1 O1 91.12(18) 2 .
O2 Cu1 O1 88.88(18) . .
O1 Cu1 O1 180.0 2 .
O2 Cu1 O1A 87.03(18) 2 .
O2 Cu1 O1A 92.97(18) . .
O1 Cu1 O1A 80.92(18) 2 .
O1 Cu1 O1A 99.08(18) . .
O2 Cu1 O1A 92.97(18) 2 2
O2 Cu1 O1A 87.03(18) . 2
O1 Cu1 O1A 99.08(18) 2 2
O1 Cu1 O1A 80.92(18) . 2
O1A Cu1 O1A 180.0 . 2
C2 O1 Cu1 123.0(5) . .
F2 C1 F3 103.4(19) . .
F2 C1 F1 100.6(18) . .
F3 C1 F1 108.4(7) . .
F2 C1 F2S 13(2) . .
F3 C1 F2S 110.2(13) . .
F1 C1 F2S 108.0(12) . .
F2 C1 C2 118.2(15) . .
F3 C1 C2 115.4(6) . .
F1 C1 C2 109.6(7) . .
F2S C1 C2 105.0(11) . .
O1 C2 C3 129.4(7) . .
O1 C2 C1 114.4(6) . .
C3 C2 C1 116.1(7) . .
C2 C3 C4 120.5(7) . .
O2 C4 C3 128.8(6) . .
O2 C4 C5 113.5(6) . .
C3 C4 C5 117.7(6) . .
F6 C5 F5 106.9(6) . .
F6 C5 F4 106.9(7) . .
F5 C5 F4 106.5(6) . .
F6 C5 C4 111.1(6) . .
F5 C5 C4 114.4(6) . .
F4 C5 C4 110.5(6) . .
C4 O2 Cu1 126.4(4) . .
N1A O1A Cu1 124.4(4) . .
O1A N1A C7A 124.8(6) . .
O1A N1A C1A 120.8(6) . .
C7A N1A C1A 112.6(6) . .
N1A C1A C3A 106.8(6) . .
N1A C1A C2A 111.8(6) . .
C3A C1A C2A 109.5(6) . .
N1A C1A C4A 99.7(5) . .
C3A C1A C4A 113.9(7) . .
C2A C1A C4A 114.5(6) . .
N2A C4A C5A 106.5(6) . .
N2A C4A C6A 109.0(6) . .
C5A C4A C6A 110.1(6) . .
N2A C4A C1A 99.9(5) . .
C5A C4A C1A 114.5(6) . .
C6A C4A C1A 115.9(6) . .
O2A N2A C7A 125.7(6) . .
O2A N2A C4A 121.9(6) . .
C7A N2A C4A 111.3(6) . .
N2A C7A N1A 108.1(6) . .
N2A C7A C8A 124.9(6) . .
N1A C7A C8A 126.9(7) . .
C10A C8A C9A 105.9(6) . .
C10A C8A C7A 126.2(6) . .
C9A C8A C7A 127.8(7) . .
N3A C9A C8A 110.7(6) . .
C9A N3A N4A 105.2(5) . .
C9A N3A Cu2 125.7(5) . .
N4A N3A Cu2 128.5(4) . .
C10A N4A N3A 110.9(5) . .
C10A N4A C41A 129.9(6) . .
N3A N4A C41A 119.2(5) . .
N4A C41A C42A 114.9(5) . .
C43A C42A C41A 110.3(5) . .
C42A C43A C44A 112.7(6) . .
N4A C10A C8A 107.4(6) . .
O5 Cu2 O5 179.998(1) 2_666 .
O5 Cu2 O6 87.64(17) 2_666 .
O5 Cu2 O6 92.36(17) . .
O5 Cu2 O6 92.36(17) 2_666 2_666
O5 Cu2 O6 87.64(17) . 2_666
O6 Cu2 O6 180.0(3) . 2_666
O5 Cu2 N3A 95.68(17) 2_666 .
O5 Cu2 N3A 84.32(17) . .
O6 Cu2 N3A 84.82(16) . .
O6 Cu2 N3A 95.18(16) 2_666 .
O5 Cu2 N3A 84.32(17) 2_666 2_666
O5 Cu2 N3A 95.68(17) . 2_666
O6 Cu2 N3A 95.18(16) . 2_666
O6 Cu2 N3A 84.82(16) 2_666 2_666
N3A Cu2 N3A 179.999(1) . 2_666
C12 O5 Cu2 124.4(4) . .
F13 C11 F15 107.2(5) . .
F13 C11 F14 106.9(6) . .
F15 C11 F14 107.2(6) . .
F13 C11 C12 114.0(6) . .
F15 C11 C12 111.4(6) . .
F14 C11 C12 109.9(5) . .
O5 C12 C13 128.2(6) . .
O5 C12 C11 112.7(6) . .
C13 C12 C11 119.0(6) . .
C12 C13 C14 122.1(6) . .
O6 C14 C13 127.8(6) . .
O6 C14 C15 112.9(6) . .
C13 C14 C15 119.3(6) . .
F16S C15 F18 108.7(15) . .
F16S C15 F17 101(2) . .
F18 C15 F17 110.3(17) . .
F16S C15 F17S 113(2) . .
F18 C15 F17S 102.2(19) . .
F17 C15 F17S 13(3) . .
F16S C15 F16 2(2) . .
F18 C15 F16 107.3(8) . .
F17 C15 F16 102.7(16) . .
F17S C15 F16 114.8(19) . .
F16S C15 C14 113.2(16) . .
F18 C15 C14 111.8(6) . .
F17 C15 C14 111.1(12) . .
F17S C15 C14 107.0(17) . .
F16 C15 C14 113.2(11) . .
C14 O6 Cu2 123.1(4) . .
C42S C11S C41S 147.2(16) 2_554 2_554
C42S C11S C1S 108.4(11) 2_554 .
C41S C11S C1S 38.8(5) 2_554 .
C4S C1S C41S 113.9(8) 2_554 2_554
C4S C1S C2S 88.3(5) 2_554 .
C41S C1S C2S 155.8(4) 2_554 .
C4S C1S C6S 32.9(5) 2_554 .
C41S C1S C6S 84.2(4) 2_554 .
C2S C1S C6S 119.6 . .
C4S C1S C11S 149.8(5) 2_554 .
C41S C1S C11S 35.9(4) 2_554 .
C2S C1S C11S 121.2 . .
C6S C1S C11S 119.2 . .
C4S C1S C5S 55.1(4) 2_554 2_554
C41S C1S C5S 166.0(7) 2_554 2_554
C2S C1S C5S 33.2(3) . 2_554
C6S C1S C5S 86.9(3) . 2_554
C11S C1S C5S 153.8(3) . 2_554
C4S C1S C42S 161.5(8) 2_554 2_554
C41S C1S C42S 47.8(3) 2_554 2_554
C2S C1S C42S 109.4(3) . 2_554
C6S C1S C42S 130.7(3) . 2_554
C11S C1S C42S 11.9(3) . 2_554
C5S C1S C42S 142.4(5) 2_554 2_554
C5S C2S C1S 91.7(5) 2_554 .
C5S C2S C3S 29.6(5) 2_554 .
C1S C2S C3S 119.6 . .
C5S C2S C4S 57.5(4) 2_554 2_554
C1S C2S C4S 34.2(3) . 2_554
C3S C2S C4S 85.8(3) . 2_554
C5S C3S C6S 113.1(10) 2_554 2_554
C5S C3S C2S 37.2(6) 2_554 .
C6S C3S C2S 150.4(5) 2_554 .
C5S C3S C4S 85.8(6) 2_554 .
C6S C3S C4S 32.9(5) 2_554 .
C2S C3S C4S 120.9 . .
C6S C4S C1S 108.5(8) 2_554 2_554
C6S C4S C5S 153.6(5) 2_554 .
C1S C4S C5S 91.7(5) 2_554 .
C6S C4S C3S 38.6(5) 2_554 .
C1S C4S C3S 147.1(5) 2_554 .
C5S C4S C3S 119.6 . .
C6S C4S C5S 64.7(5) 2_554 2_554
C1S C4S C5S 162.8(7) 2_554 2_554
C5S C4S C5S 91.0(3) . 2_554
C3S C4S C5S 29.2(3) . 2_554
C6S C4S C2S 159.2(7) 2_554 2_554
C1S C4S C2S 57.5(4) 2_554 2_554
C5S C4S C2S 34.2(3) . 2_554
C3S C4S C2S 152.7(3) . 2_554
C5S C4S C2S 123.5(5) 2_554 2_554
C6S C4S C41S 76.9(5) 2_554 .
C1S C4S C41S 35.1(5) 2_554 .
C5S C4S C41S 126.2 . .
C3S C4S C41S 114.1 . .
C5S C4S C41S 141.6(3) 2_554 .
C2S C4S C41S 92.2(3) 2_554 .
C3S C5S C2S 113.1(10) 2_554 2_554
C3S C5S C4S 151.8(6) 2_554 .
C2S C5S C4S 88.3(5) 2_554 .
C3S C5S C6S 37.2(6) 2_554 .
C2S C5S C6S 150.4(5) 2_554 .
C4S C5S C6S 119.6 . .
C3S C5S C4S 65.0(5) 2_554 2_554
C2S C5S C4S 162.8(7) 2_554 2_554
C4S C5S C4S 89.0(3) . 2_554
C6S C5S C4S 31.2(3) . 2_554
C3S C5S C1S 159.8(8) 2_554 2_554
C2S C5S C1S 55.1(4) 2_554 2_554
C4S C5S C1S 33.2(3) . 2_554
C6S C5S C1S 151.7(3) . 2_554
C4S C5S C1S 120.5(5) 2_554 2_554
C4S C6S C3S 108.5(8) 2_554 2_554
C4S C6S C5S 84.1(5) 2_554 .
C3S C6S C5S 29.6(5) 2_554 .
C4S C6S C1S 38.6(5) 2_554 .
C3S C6S C1S 147.1(5) 2_554 .
C5S C6S C1S 120.9 . .
C4S C6S C41S 74.9(5) 2_554 2_554
C3S C6S C41S 164.7(7) 2_554 2_554
C5S C6S C41S 158.9(3) . 2_554
C1S C6S C41S 38.4(3) . 2_554
C11S C41S C1S 105.3(8) 2_554 2_554
C11S C41S C42S 9.1(5) 2_554 .
C1S C41S C42S 96.2(4) 2_554 .
C11S C41S C4S 136.2(5) 2_554 .
C1S C41S C4S 31.0(4) 2_554 .
C42S C41S C4S 127.1 . .
C11S C41S C6S 159.4(7) 2_554 2_554
C1S C41S C6S 57.5(3) 2_554 2_554
C42S C41S C6S 151.4(3) . 2_554
C4S C41S C6S 28.2(3) . 2_554
C11S C42S C41S 23.7(11) 2_554 .
C11S C42S C1S 59.8(10) 2_554 2_554
C41S C42S C1S 36.0(3) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.969(5) 2
Cu1 O2 1.969(5) .
Cu1 O1 2.086(5) 2
Cu1 O1 2.086(5) .
Cu1 O1A 2.175(5) .
Cu1 O1A 2.175(5) 2
O1 C2 1.234(8) .
C1 F2 1.20(3) .
C1 F3 1.304(9) .
C1 F1 1.324(8) .
C1 F2S 1.44(2) .
C1 C2 1.527(10) .
C2 C3 1.400(9) .
C3 C4 1.403(9) .
C4 O2 1.252(8) .
C4 C5 1.538(9) .
C5 F6 1.305(9) .
C5 F5 1.321(9) .
C5 F4 1.341(8) .
O1A N1A 1.310(8) .
N1A C7A 1.341(9) .
N1A C1A 1.477(9) .
C1A C3A 1.521(10) .
C1A C2A 1.524(9) .
C1A C4A 1.553(11) .
C4A N2A 1.513(8) .
C4A C5A 1.518(10) .
C4A C6A 1.534(10) .
O2A N2A 1.276(8) .
N2A C7A 1.339(9) .
C7A C8A 1.457(8) .
C8A C10A 1.368(9) .
C8A C9A 1.386(9) .
C9A N3A 1.330(8) .
N3A N4A 1.373(7) .
N3A Cu2 2.460(5) .
N4A C10A 1.336(7) .
N4A C41A 1.463(8) .
C41A C42A 1.507(9) .
C42A C43A 1.502(9) .
C43A C44A 1.527(10) .
Cu2 O5 1.937(4) 2_666
Cu2 O5 1.937(4) .
Cu2 O6 1.979(4) .
Cu2 O6 1.979(4) 2_666
Cu2 N3A 2.460(5) 2_666
O5 C12 1.265(7) .
C11 F13 1.322(8) .
C11 F15 1.328(8) .
C11 F14 1.351(8) .
C11 C12 1.519(9) .
C12 C13 1.383(9) .
C13 C14 1.389(9) .
C14 O6 1.262(7) .
C14 C15 1.526(10) .
C15 F16S 1.23(3) .
C15 F18 1.318(9) .
C15 F17 1.34(2) .
C15 F17S 1.36(3) .
C15 F16 1.39(2) .
C11S C42S 0.379(8) 2_554
C11S C41S 0.967(8) 2_554
C11S C1S 1.5917 .
C1S C4S 0.925(7) 2_554
C1S C41S 1.034(8) 2_554
C1S C2S 1.3865 .
C1S C6S 1.4052 .
C1S C5S 1.689(8) 2_554
C1S C42S 1.749(7) 2_554
C2S C5S 0.924(7) 2_554
C2S C3S 1.4050 .
C2S C4S 1.643(8) 2_554
C3S C5S 0.755(8) 2_554
C3S C6S 0.924(7) 2_554
C3S C4S 1.4052 .
C4S C6S 0.805(8) 2_554
C4S C1S 0.925(7) 2_554
C4S C5S 1.3865 .
C4S C5S 1.546(8) 2_554
C4S C2S 1.643(8) 2_554
C4S C41S 1.6433 .
C5S C3S 0.755(8) 2_554
C5S C2S 0.924(7) 2_554
C5S C6S 1.4050 .
C5S C4S 1.546(8) 2_554
C5S C1S 1.689(8) 2_554
C6S C4S 0.805(8) 2_554
C6S C3S 0.924(7) 2_554
C6S C41S 1.658(7) 2_554
C41S C11S 0.967(8) 2_554
C41S C1S 1.035(8) 2_554
C41S C42S 1.3021 .
C41S C6S 1.658(7) 2_554
C42S C11S 0.379(8) 2_554
C42S C1S 1.749(7) 2_554
