#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325597.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_4325597
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            'C27 H28 Cu F12 N4 O6'
_chemical_formula_weight         796.07
_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                100.598(3)
_cell_angle_beta                 102.361(3)
_cell_angle_gamma                101.915(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6590(5)
_cell_length_b                   12.9570(6)
_cell_length_c                   14.2137(7)
_cell_measurement_reflns_used    7897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.35
_cell_volume                     1651.06(15)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25920
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.4331
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       bulk
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                4843
_reflns_number_total             7740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_02.cif
_cod_data_source_block           phh150
_cod_original_cell_volume        1651.06(14)
_cod_database_code               4325597
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 0.5000 0.02828(12) Uani 1 2 d S
O1 O 0.64946(18) -0.36031(12) 0.53190(11) 0.0325(4) Uani 1 1 d .
C1 C 0.8507(3) -0.2284(2) 0.5272(2) 0.0402(7) Uani 1 1 d .
F1 F 0.767(3) -0.1526(16) 0.5184(16) 0.054(3) Uani 0.50 1 d P
F2 F 0.9256(15) -0.2006(13) 0.6223(11) 0.054(4) Uani 0.50 1 d P
F3 F 0.9569(18) -0.2075(13) 0.4807(14) 0.049(4) Uani 0.50 1 d P
F1A F 0.9125(17) -0.1949(14) 0.6234(13) 0.073(5) Uani 0.50 1 d P
F2A F 0.946(2) -0.2132(15) 0.4747(16) 0.077(5) Uani 0.50 1 d P
F3A F 0.765(3) -0.1718(17) 0.5018(18) 0.075(5) Uani 0.50 1 d P
C2 C 0.7612(3) -0.34625(18) 0.49941(18) 0.0310(6) Uani 1 1 d .
C3 C 0.8110(3) -0.42466(19) 0.44534(18) 0.0362(6) Uani 1 1 d .
H3A H 0.8918 -0.4032 0.4212 0.043 Uiso 1 1 calc R
C4 C 0.7429(3) -0.53423(19) 0.42650(18) 0.0312(6) Uani 1 1 d .
C5 C 0.8018(4) -0.6161(2) 0.3657(3) 0.0445(7) Uani 1 1 d .
F4 F 0.9207(19) -0.5723(14) 0.3512(11) 0.093(5) Uani 0.50 1 d P
F5 F 0.809(3) -0.6978(16) 0.405(2) 0.074(6) Uani 0.50 1 d P
F6 F 0.697(2) -0.6636(11) 0.2730(11) 0.059(3) Uani 0.50 1 d P
F4A F 0.9412(16) -0.5756(11) 0.3540(7) 0.045(2) Uani 0.50 1 d P
F5A F 0.826(3) -0.6945(16) 0.415(2) 0.061(4) Uani 0.50 1 d P
F6A F 0.722(2) -0.6583(14) 0.2813(13) 0.080(4) Uani 0.50 1 d P
O2 O 0.63166(17) -0.57887(12) 0.45111(12) 0.0314(4) Uani 1 1 d .
Cu2 Cu 1.0000 0.0000 1.0000 0.02656(12) Uani 1 2 d S
O3 O 0.83350(16) 0.06526(11) 0.99658(11) 0.0287(4) Uani 1 1 d .
C6 C 0.6557(3) 0.1399(2) 1.0481(2) 0.0347(6) Uani 1 1 d .
F7 F 0.567(2) 0.1126(18) 0.9584(17) 0.043(3) Uani 0.50 1 d P
F8 F 0.545(3) 0.122(2) 1.094(2) 0.051(5) Uani 0.50 1 d P
F9 F 0.743(2) 0.2540(15) 1.076(2) 0.037(2) Uani 0.50 1 d P
F7A F 0.595(2) 0.1285(18) 0.9505(18) 0.041(3) Uani 0.50 1 d P
F8A F 0.574(4) 0.132(2) 1.110(2) 0.052(5) Uani 0.50 1 d P
F9A F 0.714(2) 0.2328(15) 1.074(2) 0.044(3) Uani 0.50 1 d P
C7 C 0.7631(2) 0.06818(17) 1.06135(17) 0.0276(5) Uani 1 1 d .
C8 C 0.7727(3) 0.01725(19) 1.13861(18) 0.0347(6) Uani 1 1 d .
H8A H 0.7142 0.0275 1.1818 0.042 Uiso 1 1 calc R
C9 C 0.8679(3) -0.04922(17) 1.15374(17) 0.0300(6) Uani 1 1 d .
C10 C 0.8676(4) -0.1080(2) 1.2381(2) 0.0441(7) Uani 1 1 d .
F10 F 1.0072(16) -0.0898(12) 1.2979(12) 0.066(3) Uani 0.50 1 d P
F11 F 0.820(2) -0.2115(10) 1.2035(13) 0.068(4) Uani 0.50 1 d P
F12 F 0.7989(16) -0.0719(12) 1.3043(11) 0.095(5) Uani 0.50 1 d P
F10A F 0.7542(16) -0.1004(11) 1.2753(10) 0.057(2) Uani 0.50 1 d P
F11A F 0.848(2) -0.2145(11) 1.2049(12) 0.065(4) Uani 0.50 1 d P
F12A F 0.9900(15) -0.0741(11) 1.3023(10) 0.082(4) Uani 0.50 1 d P
O4 O 0.95725(17) -0.07017(12) 1.10579(12) 0.0295(4) Uani 1 1 d .
O01 O 0.54634(17) -0.51537(12) 0.66446(12) 0.0332(4) Uani 1 1 d .
N1 N 0.6582(2) -0.53389(14) 0.72132(14) 0.0267(4) Uani 1 1 d .
C01 C 0.6620(3) -0.64690(17) 0.73169(17) 0.0288(6) Uani 1 1 d .
C02 C 0.5536(3) -0.67805(19) 0.7914(2) 0.0425(7) Uani 1 1 d .
H02A H 0.4554 -0.6918 0.7509 0.064 Uiso 1 1 calc R
H02B H 0.5701 -0.6197 0.8484 0.064 Uiso 1 1 calc R
H02C H 0.5669 -0.7423 0.8127 0.064 Uiso 1 1 calc R
C03 C 0.6154(3) -0.72413(18) 0.63031(18) 0.0412(7) Uani 1 1 d .
H03A H 0.6865 -0.7054 0.5942 0.062 Uiso 1 1 calc R
H03B H 0.5216 -0.7189 0.5948 0.062 Uiso 1 1 calc R
H03C H 0.6084 -0.7971 0.6376 0.062 Uiso 1 1 calc R
C04 C 0.8252(3) -0.62698(17) 0.78789(17) 0.0318(6) Uani 1 1 d .
C05 C 0.9257(3) -0.6411(2) 0.7196(2) 0.0466(7) Uani 1 1 d .
H05A H 1.0247 -0.6272 0.7588 0.070 Uiso 1 1 calc R
H05B H 0.9206 -0.5909 0.6777 0.070 Uiso 1 1 calc R
H05C H 0.8950 -0.7140 0.6793 0.070 Uiso 1 1 calc R
C06 C 0.8546(3) -0.6874(2) 0.86913(19) 0.0467(7) Uani 1 1 d .
H06A H 0.7873 -0.6806 0.9094 0.070 Uiso 1 1 calc R
H06B H 0.9532 -0.6571 0.9096 0.070 Uiso 1 1 calc R
H06C H 0.8417 -0.7628 0.8397 0.070 Uiso 1 1 calc R
N2 N 0.8638(2) -0.50733(14) 0.83415(15) 0.0327(5) Uani 1 1 d .
O02 O 0.9845(2) -0.45792(13) 0.89833(14) 0.0479(5) Uani 1 1 d .
C07 C 0.7669(2) -0.45836(17) 0.78752(16) 0.0256(5) Uani 1 1 d .
C08 C 0.7821(2) -0.34293(17) 0.80768(16) 0.0250(5) Uani 1 1 d .
C09 C 0.8890(3) -0.26067(18) 0.88035(18) 0.0321(6) Uani 1 1 d .
H09A H 0.9662 -0.2723 0.9253 0.038 Uiso 1 1 calc R
N3 N 0.8659(2) -0.16345(14) 0.87680(14) 0.0305(5) Uani 1 1 d .
N4 N 0.7442(2) -0.18320(14) 0.80119(14) 0.0277(5) Uani 1 1 d .
C041 C 0.6978(3) -0.09109(17) 0.77036(18) 0.0346(6) Uani 1 1 d .
H04A H 0.7743 -0.0510 0.7467 0.041 Uiso 1 1 calc R
H04Z H 0.6875 -0.0428 0.8278 0.041 Uiso 1 1 calc R
C042 C 0.5563(3) -0.12236(17) 0.69075(17) 0.0316(6) Uani 1 1 d .
H04B H 0.4785 -0.1613 0.7141 0.038 Uiso 1 1 calc R
H04C H 0.5655 -0.1703 0.6326 0.038 Uiso 1 1 calc R
C043 C 0.5174(3) -0.02204(19) 0.66299(19) 0.0386(7) Uani 1 1 d .
H04D H 0.5077 0.0251 0.7214 0.046 Uiso 1 1 calc R
H04E H 0.5970 0.0174 0.6415 0.046 Uiso 1 1 calc R
C044 C 0.3770(3) -0.0484(2) 0.5817(2) 0.0536(8) Uani 1 1 d .
H04F H 0.3563 0.0178 0.5689 0.080 Uiso 1 1 calc R
H04G H 0.2979 -0.0881 0.6022 0.080 Uiso 1 1 calc R
H04H H 0.3878 -0.0917 0.5225 0.080 Uiso 1 1 calc R
C010 C 0.6896(3) -0.28921(17) 0.75839(17) 0.0276(5) Uani 1 1 d .
H01A H 0.6062 -0.3208 0.7060 0.033 Uiso 1 1 calc R
C1S C 0.3646(3) 0.4340(2) 0.9907(2) 0.0523(8) Uani 1 1 d .
H1SA H 0.2731 0.3887 0.9843 0.063 Uiso 1 1 calc R
C2S C 0.4882(4) 0.4183(2) 1.0492(2) 0.0517(8) Uani 1 1 d .
H2SA H 0.4796 0.3631 1.0828 0.062 Uiso 1 1 calc R
C3S C 0.6242(3) 0.4837(2) 1.0584(2) 0.0515(8) Uani 1 1 d .
H3SA H 0.7077 0.4724 1.0972 0.062 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'
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_646 .
O2 Cu1 O1 91.36(6) 2_646 2_646
O2 Cu1 O1 88.64(6) . 2_646
O2 Cu1 O1 88.64(6) 2_646 .
O2 Cu1 O1 91.36(6) . .
O1 Cu1 O1 180.0 2_646 .
O2 Cu1 O01 100.89(6) 2_646 2_646
O2 Cu1 O01 79.11(6) . 2_646
O1 Cu1 O01 93.60(6) 2_646 2_646
O1 Cu1 O01 86.40(6) . 2_646
O2 Cu1 O01 79.11(6) 2_646 .
O2 Cu1 O01 100.89(6) . .
O1 Cu1 O01 86.40(6) 2_646 .
O1 Cu1 O01 93.60(6) . .
O01 Cu1 O01 180.0 2_646 .
C2 O1 Cu1 124.30(15) . .
F3A C1 F2A 104.1(13) . .
F3A C1 F1A 109.6(14) . .
F2A C1 F1A 112.4(12) . .
F3A C1 F2 116.1(13) . .
F2A C1 F2 107.4(12) . .
F1A C1 F2 6.9(15) . .
F3A C1 F3 105.5(12) . .
F2A C1 F3 5.0(18) . .
F1A C1 F3 107.4(11) . .
F2 C1 F3 102.5(11) . .
F3A C1 F1 12(2) . .
F2A C1 F1 108.4(11) . .
F1A C1 F1 98.2(12) . .
F2 C1 F1 104.6(12) . .
F3 C1 F1 108.9(10) . .
F3A C1 C2 107.6(11) . .
F2A C1 C2 111.5(9) . .
F1A C1 C2 111.4(7) . .
F2 C1 C2 110.2(7) . .
F3 C1 C2 115.1(8) . .
F1 C1 C2 114.4(10) . .
O1 C2 C3 127.5(2) . .
O1 C2 C1 113.6(2) . .
C3 C2 C1 118.8(2) . .
C4 C3 C2 121.5(2) . .
O2 C4 C3 128.7(2) . .
O2 C4 C5 112.4(2) . .
C3 C4 C5 118.9(2) . .
F6A C5 F4 103.5(11) . .
F6A C5 F5 103.7(16) . .
F4 C5 F5 112.7(14) . .
F6A C5 F5A 109.9(14) . .
F4 C5 F5A 107.6(13) . .
F5 C5 F5A 7(3) . .
F6A C5 F4A 105.8(9) . .
F4 C5 F4A 6.4(14) . .
F5 C5 F4A 106.4(13) . .
F5A C5 F4A 101.2(11) . .
F6A C5 F6 6.4(15) . .
F4 C5 F6 109.2(9) . .
F5 C5 F6 103.4(15) . .
F5A C5 F6 110.0(13) . .
F4A C5 F6 111.7(7) . .
F6A C5 C4 113.9(9) . .
F4 C5 C4 111.7(8) . .
F5 C5 C4 110.9(10) . .
F5A C5 C4 110.0(9) . .
F4A C5 C4 115.3(6) . .
F6 C5 C4 108.5(7) . .
C4 O2 Cu1 123.49(14) . .
O3 Cu2 O3 180.00(9) . 2_757
O3 Cu2 O4 87.98(6) . 2_757
O3 Cu2 O4 92.02(6) 2_757 2_757
O3 Cu2 O4 92.02(6) . .
O3 Cu2 O4 87.98(6) 2_757 .
O4 Cu2 O4 180.00(4) 2_757 .
O3 Cu2 N3 84.37(6) . 2_757
O3 Cu2 N3 95.63(6) 2_757 2_757
O4 Cu2 N3 90.50(6) 2_757 2_757
O4 Cu2 N3 89.50(6) . 2_757
O3 Cu2 N3 95.63(6) . .
O3 Cu2 N3 84.37(6) 2_757 .
O4 Cu2 N3 89.50(6) 2_757 .
O4 Cu2 N3 90.50(6) . .
N3 Cu2 N3 180.0 2_757 .
C7 O3 Cu2 124.04(15) . .
F9A C6 F8A 99.7(18) . .
F9A C6 F7 112.8(17) . .
F8A C6 F7 107.0(17) . .
F9A C6 F7A 101.8(17) . .
F8A C6 F7A 121.0(17) . .
F7 C6 F7A 15.5(13) . .
F9A C6 F8 106.9(17) . .
F8A C6 F8 13(3) . .
F7 C6 F8 94.2(17) . .
F7A C6 F8 108.4(16) . .
F9A C6 F9 7(2) . .
F8A C6 F9 105.7(16) . .
F7 C6 F9 112.9(14) . .
F7A C6 F9 100.7(14) . .
F8 C6 F9 113.4(16) . .
F9A C6 C7 113.1(13) . .
F8A C6 C7 110.5(11) . .
F7 C6 C7 112.7(11) . .
F7A C6 C7 109.9(10) . .
F8 C6 C7 115.7(11) . .
F9 C6 C7 107.7(11) . .
O3 C7 C8 128.4(2) . .
O3 C7 C6 112.2(2) . .
C8 C7 C6 119.4(2) . .
C7 C8 C9 121.8(2) . .
O4 C9 C8 128.4(2) . .
O4 C9 C10 112.5(2) . .
C8 C9 C10 119.1(2) . .
F12A C10 F11 116.8(12) . .
F12A C10 F10A 113.6(9) . .
F11 C10 F10A 93.6(10) . .
F12A C10 F11A 106.7(11) . .
F11 C10 F11A 11.9(16) . .
F10A C10 F11A 104.1(9) . .
F12A C10 F12 91.2(9) . .
F11 C10 F12 111.4(10) . .
F10A C10 F12 23.5(10) . .
F11A C10 F12 119.7(9) . .
F12A C10 F10 11.8(12) . .
F11 C10 F10 106.4(11) . .
F10A C10 F10 122.0(9) . .
F11A C10 F10 95.7(11) . .
F12 C10 F10 100.9(9) . .
F12A C10 C9 110.2(7) . .
F11 C10 C9 110.9(8) . .
F10A C10 C9 110.8(7) . .
F11A C10 C9 111.3(7) . .
F12 C10 C9 115.2(8) . .
F10 C10 C9 111.3(7) . .
F10A F12 C10 78(3) . .
F12 F10A C10 79(3) . .
C9 O4 Cu2 123.90(14) . .
N1 O01 Cu1 131.30(13) . .
O01 N1 C07 125.15(18) . .
O01 N1 C01 121.54(18) . .
C07 N1 C01 112.37(18) . .
N1 C01 C03 109.84(18) . .
N1 C01 C02 106.00(18) . .
C03 C01 C02 110.2(2) . .
N1 C01 C04 100.45(17) . .
C03 C01 C04 115.0(2) . .
C02 C01 C04 114.5(2) . .
N2 C04 C06 109.08(19) . .
N2 C04 C05 105.61(19) . .
C06 C04 C05 110.6(2) . .
N2 C04 C01 100.98(17) . .
C06 C04 C01 115.9(2) . .
C05 C04 C01 113.6(2) . .
O02 N2 C07 125.18(18) . .
O02 N2 C04 122.56(18) . .
C07 N2 C04 111.42(19) . .
N1 C07 N2 108.96(19) . .
N1 C07 C08 126.2(2) . .
N2 C07 C08 124.8(2) . .
C010 C08 C09 104.83(19) . .
C010 C08 C07 126.6(2) . .
C09 C08 C07 128.6(2) . .
N3 C09 C08 111.2(2) . .
C09 N3 N4 105.12(18) . .
C09 N3 Cu2 123.46(16) . .
N4 N3 Cu2 130.79(13) . .
C010 N4 N3 112.37(18) . .
C010 N4 C041 128.4(2) . .
N3 N4 C041 118.92(17) . .
N4 C041 C042 114.24(18) . .
C041 C042 C043 110.60(19) . .
C044 C043 C042 113.1(2) . .
N4 C010 C08 106.5(2) . .
C3S C1S C2S 120.3(3) 2_667 .
C3S C2S C1S 120.5(3) . .
C2S C3S C1S 119.2(3) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9489(15) 2_646
Cu1 O2 1.9489(15) .
Cu1 O1 1.9760(16) 2_646
Cu1 O1 1.9761(16) .
Cu1 O01 2.3376(16) 2_646
Cu1 O01 2.3377(16) .
O1 C2 1.255(3) .
C1 F3A 1.25(2) .
C1 F2A 1.309(19) .
C1 F1A 1.318(17) .
C1 F2 1.332(15) .
C1 F3 1.342(17) .
C1 F1 1.40(2) .
C1 C2 1.524(3) .
C2 C3 1.388(3) .
C3 C4 1.385(3) .
C4 O2 1.261(3) .
C4 C5 1.523(4) .
C5 F6A 1.23(2) .
C5 F4 1.248(17) .
C5 F5 1.30(2) .
C5 F5A 1.36(2) .
C5 F4A 1.397(15) .
C5 F6 1.419(19) .
Cu2 O3 1.9614(15) .
Cu2 O3 1.9614(15) 2_757
Cu2 O4 1.9677(15) 2_757
Cu2 O4 1.9678(15) .
Cu2 N3 2.4003(18) 2_757
Cu2 N3 2.4003(18) .
O3 C7 1.256(3) .
C6 F9A 1.170(17) .
C6 F8A 1.30(2) .
C6 F7 1.32(2) .
C6 F7A 1.35(2) .
C6 F8 1.36(2) .
C6 F9 1.475(14) .
C6 C7 1.534(3) .
C7 C8 1.378(3) .
C8 C9 1.394(3) .
C9 O4 1.250(3) .
C9 C10 1.534(3) .
C10 F12A 1.265(13) .
C10 F11 1.287(13) .
C10 F10A 1.327(17) .
C10 F11A 1.332(14) .
C10 F12 1.334(17) .
C10 F10 1.378(15) .
F12 F10A 0.54(2) .
O01 N1 1.297(2) .
N1 C07 1.326(3) .
N1 C01 1.505(3) .
C01 C03 1.512(3) .
C01 C02 1.520(3) .
C01 C04 1.551(3) .
C04 N2 1.502(3) .
C04 C06 1.521(3) .
C04 C05 1.526(3) .
N2 O02 1.274(2) .
N2 C07 1.361(3) .
C07 C08 1.440(3) .
C08 C010 1.394(3) .
C08 C09 1.397(3) .
C09 N3 1.332(3) .
N3 N4 1.355(2) .
N4 C010 1.338(3) .
N4 C041 1.465(3) .
C041 C042 1.501(3) .
C042 C043 1.521(3) .
C043 C044 1.511(3) .
C1S C3S 1.377(4) 2_667
C1S C2S 1.377(4) .
C2S C3S 1.373(4) .
C3S C1S 1.377(4) 2_667
