#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325657.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_4325657
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                98.996(2)
_cell_angle_beta                 104.929(2)
_cell_angle_gamma                103.443(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3612(4)
_cell_length_b                   13.0926(5)
_cell_length_c                   13.6200(5)
_cell_measurement_reflns_used    8551
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.54
_cell_volume                     1689.75(12)
_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      126(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23084
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.4573
_exptl_absorpt_correction_T_min  0.3840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             830
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0003(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0402
_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)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                6370
_reflns_number_total             9488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_62.cif
_cod_data_source_block           123krez126
_cod_original_cell_volume        1689.74(11)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325657
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_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.02000(9) Uani 1 2 d S . .
O1 O 0.33483(16) 0.35584(14) 0.45927(11) 0.0398(4) Uani 1 1 d . . .
C1 C 0.1415(3) 0.2270(2) 0.46489(17) 0.0407(6) Uani 1 1 d . . .
F1 F 0.21772(17) 0.16214(13) 0.49180(15) 0.0719(5) Uani 1 1 d . . .
F2 F 0.0779(2) 0.19533(14) 0.36334(11) 0.0818(6) Uani 1 1 d . . .
F3 F 0.04362(15) 0.21149(11) 0.51191(12) 0.0520(4) Uani 1 1 d . . .
C2 C 0.2315(2) 0.34418(19) 0.49236(15) 0.0328(5) Uani 1 1 d . . .
C3 C 0.1907(2) 0.42325(18) 0.54708(15) 0.0316(5) Uani 1 1 d . . .
H3A H 0.1132 0.4018 0.5719 0.038 Uiso 1 1 calc R . .
C4 C 0.2589(2) 0.53219(18) 0.56678(15) 0.0314(5) Uani 1 1 d . . .
C5 C 0.2049(3) 0.6124(2) 0.62597(18) 0.0380(5) Uani 1 1 d . . .
F4 F 0.184(2) 0.6902(11) 0.5660(14) 0.0414(19) Uani 0.50 1 d P . .
F5 F 0.305(2) 0.6618(16) 0.7159(13) 0.042(2) Uani 0.50 1 d P . .
F6 F 0.082(3) 0.5652(17) 0.655(2) 0.0430(19) Uani 0.50 1 d P . .
F4A F 0.168(2) 0.6789(13) 0.5786(14) 0.054(3) Uani 0.50 1 d P . .
F5A F 0.297(2) 0.6734(17) 0.7166(14) 0.063(5) Uani 0.50 1 d P . .
F6A F 0.098(3) 0.5723(19) 0.641(2) 0.050(3) Uani 0.50 1 d P . .
O2 O 0.36270(15) 0.57733(12) 0.54137(11) 0.0368(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02480(10) Uani 1 2 d S . .
O3 O 0.01527(15) 0.06565(11) -0.11993(10) 0.0301(3) Uani 1 1 d . . .
C6 C 0.0632(4) 0.0907(2) -0.2738(3) 0.0599(9) Uani 1 1 d . . .
F7 F -0.0635(13) 0.0612(8) -0.3291(7) 0.174(5) Uani 0.50 1 d P . .
F7A F 0.1307(13) 0.1947(7) -0.2437(9) 0.127(5) Uani 0.50 1 d P . .
F8 F 0.0830(11) 0.1884(6) -0.2595(7) 0.075(2) Uani 0.50 1 d P . .
F8A F -0.0808(7) 0.0728(7) -0.3200(5) 0.071(2) Uani 0.50 1 d P . .
F9 F 0.1436(12) 0.0687(9) -0.3285(7) 0.211(6) Uani 0.50 1 d P . .
F9A F 0.0893(7) 0.0382(4) -0.3528(3) 0.0497(12) Uani 0.50 1 d P . .
C7 C 0.0856(3) 0.04257(16) -0.17708(16) 0.0348(5) Uani 1 1 d . . .
C8 C 0.1798(3) -0.01787(17) -0.16285(17) 0.0393(6) Uani 1 1 d . . .
H8A H 0.2272 -0.0283 -0.2131 0.047 Uiso 1 1 calc R . .
C9 C 0.2064(2) -0.06335(16) -0.07736(16) 0.0296(5) Uani 1 1 d . . .
C10 C 0.3084(3) -0.13144(19) -0.06709(19) 0.0385(5) Uani 1 1 d . . .
F10 F 0.24058(16) -0.23451(11) -0.08153(12) 0.0531(4) Uani 1 1 d . . .
F11 F 0.386(2) -0.1320(19) -0.1325(14) 0.043(2) Uani 0.50 1 d P . .
F12 F 0.410(3) -0.098(2) 0.0282(18) 0.060(4) Uani 0.50 1 d P . .
F10A F 0.391(3) -0.107(2) 0.0281(16) 0.058(4) Uani 0.50 1 d P . .
F12A F 0.375(3) -0.118(2) -0.1374(17) 0.057(5) Uani 0.50 1 d P . .
O4 O 0.15368(14) -0.05968(11) -0.00389(10) 0.0278(3) Uani 1 1 d . . .
O01 O 0.46351(14) 0.51579(11) 0.34977(10) 0.0275(3) Uani 1 1 d . . .
N1 N 0.35069(17) 0.53319(12) 0.29399(12) 0.0243(3) Uani 1 1 d . . .
C01 C 0.3476(2) 0.64399(15) 0.27852(15) 0.0258(4) Uani 1 1 d . . .
C02 C 0.4382(3) 0.67013(18) 0.20799(18) 0.0418(6) Uani 1 1 d . . .
H02A H 0.3973 0.6180 0.1404 0.063 Uiso 1 1 calc R . .
H02B H 0.5322 0.6660 0.2410 0.063 Uiso 1 1 calc R . .
H02C H 0.4431 0.7431 0.1974 0.063 Uiso 1 1 calc R . .
C03 C 0.4066(2) 0.72659(15) 0.38213(15) 0.0304(5) Uani 1 1 d . . .
H03A H 0.5072 0.7371 0.4093 0.046 Uiso 1 1 calc R . .
H03B H 0.3613 0.7007 0.4321 0.046 Uiso 1 1 calc R . .
H03C H 0.3894 0.7953 0.3719 0.046 Uiso 1 1 calc R . .
C04 C 0.1887(2) 0.62271(15) 0.22369(15) 0.0268(4) Uani 1 1 d . . .
C05 C 0.1053(2) 0.63646(18) 0.30013(17) 0.0348(5) Uani 1 1 d . . .
H05A H 0.0065 0.6206 0.2611 0.052 Uiso 1 1 calc R . .
H05B H 0.1395 0.7109 0.3419 0.052 Uiso 1 1 calc R . .
H05C H 0.1166 0.5867 0.3464 0.052 Uiso 1 1 calc R . .
C06 C 0.1519(3) 0.68217(18) 0.13818(17) 0.0402(5) Uani 1 1 d . . .
H06A H 0.0503 0.6646 0.1097 0.060 Uiso 1 1 calc R . .
H06B H 0.1905 0.6602 0.0824 0.060 Uiso 1 1 calc R . .
H06C H 0.1911 0.7601 0.1671 0.060 Uiso 1 1 calc R . .
N2 N 0.14836(18) 0.50371(13) 0.17701(13) 0.0293(4) Uani 1 1 d . . .
O02 O 0.03139(17) 0.45397(12) 0.10981(11) 0.0405(4) Uani 1 1 d . . .
C07 C 0.2429(2) 0.45621(15) 0.22553(14) 0.0252(4) Uani 1 1 d . . .
C08 C 0.2286(2) 0.34286(15) 0.20170(14) 0.0246(4) Uani 1 1 d . . .
C09 C 0.1174(2) 0.25997(16) 0.12866(15) 0.0273(4) Uani 1 1 d . . .
H09A H 0.0352 0.2708 0.0867 0.033 Uiso 1 1 calc R . .
N3 N 0.14240(17) 0.16508(13) 0.12613(12) 0.0269(4) Uani 1 1 d . . .
N4 N 0.27010(17) 0.18585(13) 0.19845(12) 0.0256(3) Uani 1 1 d . . .
C041 C 0.3288(2) 0.09606(17) 0.21427(17) 0.0373(5) Uani 1 1 d . . .
H04A H 0.3620 0.0747 0.1544 0.045 Uiso 1 1 calc R . .
H04B H 0.2538 0.0336 0.2147 0.045 Uiso 1 1 calc R . .
C042 C 0.4471(2) 0.12067(16) 0.31325(15) 0.0303(4) Uani 1 1 d . . .
H04C H 0.4159 0.1439 0.3738 0.036 Uiso 1 1 calc R . .
H04D H 0.5248 0.1805 0.3122 0.036 Uiso 1 1 calc R . .
C043 C 0.4973(3) 0.02183(17) 0.32487(17) 0.0379(5) Uani 1 1 d . . .
H04E H 0.4215 -0.0348 0.3332 0.045 Uiso 1 1 calc R . .
H04F H 0.5163 -0.0062 0.2598 0.045 Uiso 1 1 calc R . .
C044 C 0.6267(3) 0.0423(2) 0.41602(18) 0.0480(6) Uani 1 1 d . . .
H04G H 0.6509 -0.0254 0.4197 0.072 Uiso 1 1 calc R . .
H04H H 0.6093 0.0704 0.4809 0.072 Uiso 1 1 calc R . .
H04I H 0.7040 0.0952 0.4066 0.072 Uiso 1 1 calc R . .
C010 C 0.3240(2) 0.28988(14) 0.24318(14) 0.0261(4) Uani 1 1 d . . .
H01A H 0.4122 0.3226 0.2945 0.031 Uiso 1 1 calc R . .
C1S C 0.5714(2) 0.40244(14) 0.07296(14) 0.0567(15) Uani 0.50 1 d PR . 1
H1SA H 0.5723 0.3346 0.0897 0.068 Uiso 0.50 1 d PR A 1
C2S C 0.6969(10) 0.4846(9) 0.0916(7) 0.043(3) Uani 0.50 1 d P . 1
H2SA H 0.7738 0.4606 0.0827 0.051 Uiso 0.50 1 d PR . 1
C3S C 0.6883(5) 0.5716(4) 0.0574(4) 0.0471(12) Uani 0.50 1 d P . 1
H3SA H 0.7711 0.6280 0.0694 0.056 Uiso 0.50 1 d PR . 1
C4S C 0.5600(16) 0.5855(17) -0.0004(13) 0.026(2) Uani 0.50 1 d P . 1
C41S C 0.5665(7) 0.6919(5) -0.0306(4) 0.0545(15) Uani 0.50 1 d P . 1
H41A H 0.4887 0.7057 -0.0735 0.082 Uiso 0.50 1 d PR . 1
H41B H 0.5972 0.7419 0.0346 0.082 Uiso 0.50 1 d PR . 1
H41C H 0.6390 0.7002 -0.0618 0.082 Uiso 0.50 1 d PR . 1
C5S C 0.4413(5) 0.5009(4) -0.0329(3) 0.0361(10) Uani 0.50 1 d P . 1
C51S C 0.3142(14) 0.5140(14) -0.1015(11) 0.084(5) Uani 0.50 1 d P . 1
H51A H 0.2425 0.4476 -0.1187 0.127 Uiso 0.50 1 d PR . 1
H51B H 0.2852 0.5713 -0.0696 0.127 Uiso 0.50 1 d PR . 1
H51C H 0.3339 0.5290 -0.1623 0.127 Uiso 0.50 1 d PR . 1
C6S C 0.442(2) 0.403(2) 0.0049(17) 0.058(5) Uani 0.50 1 d P . 1
C61S C 0.3178(6) 0.3108(5) -0.0323(4) 0.0586(16) Uani 0.50 1 d P . 1
H61A H 0.2415 0.3260 -0.0756 0.088 Uiso 0.50 1 d PR . 1
H61B H 0.3406 0.2532 -0.0699 0.088 Uiso 0.50 1 d PR . 1
H61C H 0.2938 0.2903 0.0254 0.088 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
O01 Cu1 O01 180.0 . 2_666
O01 Cu1 O2 98.72(5) . .
O01 Cu1 O2 81.28(5) 2_666 .
O01 Cu1 O2 81.28(5) . 2_666
O01 Cu1 O2 98.72(5) 2_666 2_666
O2 Cu1 O2 180.0 . 2_666
O01 Cu1 O1 93.11(5) . .
O01 Cu1 O1 86.89(5) 2_666 .
O2 Cu1 O1 86.21(6) . .
O2 Cu1 O1 93.79(6) 2_666 .
O01 Cu1 O1 86.89(5) . 2_666
O01 Cu1 O1 93.11(5) 2_666 2_666
O2 Cu1 O1 93.79(6) . 2_666
O2 Cu1 O1 86.21(6) 2_666 2_666
O1 Cu1 O1 179.999(1) . 2_666
C2 O1 Cu1 124.62(15) . .
F3 C1 F2 107.2(2) . .
F3 C1 F1 106.4(2) . .
F2 C1 F1 108.3(2) . .
F3 C1 C2 113.52(19) . .
F2 C1 C2 110.01(19) . .
F1 C1 C2 111.2(2) . .
O1 C2 C3 128.1(2) . .
O1 C2 C1 113.2(2) . .
C3 C2 C1 118.73(19) . .
C4 C3 C2 122.4(2) . .
O2 C4 C3 129.0(2) . .
O2 C4 C5 112.6(2) . .
C3 C4 C5 118.38(19) . .
F6A C5 F4A 99.2(16) . .
F6A C5 F5 110.7(15) . .
F4A C5 F5 110.8(13) . .
F6A C5 F5A 108.9(15) . .
F4A C5 F5A 103.8(13) . .
F5 C5 F5A 8.1(19) . .
F6A C5 F4 108.8(16) . .
F4A C5 F4 10.1(15) . .
F5 C5 F4 108.6(11) . .
F5A C5 F4 102.5(11) . .
F6A C5 F6 5(3) . .
F4A C5 F6 102.5(14) . .
F5 C5 F6 105.4(13) . .
F5A C5 F6 103.9(13) . .
F4 C5 F6 112.3(13) . .
F6A C5 C4 113.8(12) . .
F4A C5 C4 115.2(8) . .
F5 C5 C4 107.2(9) . .
F5A C5 C4 114.6(10) . .
F4 C5 C4 107.6(6) . .
F6 C5 C4 115.3(9) . .
C4 O2 Cu1 124.24(15) . .
O4 Cu2 O4 180.0 . 2
O4 Cu2 O3 87.87(6) . 2
O4 Cu2 O3 92.13(6) 2 2
O4 Cu2 O3 92.13(6) . .
O4 Cu2 O3 87.87(6) 2 .
O3 Cu2 O3 180.0 2 .
O4 Cu2 N3 95.13(6) . .
O4 Cu2 N3 84.87(6) 2 .
O3 Cu2 N3 87.41(5) 2 .
O3 Cu2 N3 92.59(5) . .
O4 Cu2 N3 84.87(6) . 2
O4 Cu2 N3 95.13(6) 2 2
O3 Cu2 N3 92.59(5) 2 2
O3 Cu2 N3 87.41(5) . 2
N3 Cu2 N3 180.0 . 2
C7 O3 Cu2 123.34(14) . .
F8 C6 F7 98.7(7) . .
F8 C6 F9 105.3(7) . .
F7 C6 F9 111.5(7) . .
F8 C6 F9A 120.1(5) . .
F7 C6 F9A 87.3(6) . .
F9 C6 F9A 26.0(7) . .
F8 C6 F7A 20.7(9) . .
F7 C6 F7A 119.2(7) . .
F9 C6 F7A 93.6(7) . .
F9A C6 F7A 114.7(6) . .
F8 C6 F8A 91.1(6) . .
F7 C6 F8A 11.2(7) . .
F9 C6 F8A 121.8(6) . .
F9A C6 F8A 98.3(5) . .
F7A C6 F8A 111.8(6) . .
F8 C6 C7 117.5(5) . .
F7 C6 C7 112.1(5) . .
F9 C6 C7 111.1(4) . .
F9A C6 C7 114.6(3) . .
F7A C6 C7 108.1(5) . .
F8A C6 C7 109.0(3) . .
C6 F7 F9A 47.3(5) . .
F9A F9 C6 77.5(12) . .
F9 F9A C6 76.6(10) . .
F9 F9A F7 118.9(13) . .
C6 F9A F7 45.4(4) . .
O3 C7 C8 128.5(2) . .
O3 C7 C6 113.3(2) . .
C8 C7 C6 118.2(2) . .
C9 C8 C7 121.65(19) . .
O4 C9 C8 128.6(2) . .
O4 C9 C10 112.01(18) . .
C8 C9 C10 119.40(19) . .
F10A C10 F10 103.8(13) . .
F10A C10 F12A 113.5(19) . .
F10 C10 F12A 110.7(11) . .
F10A C10 F11 108.5(18) . .
F10 C10 F11 104.2(10) . .
F12A C10 F11 11(2) . .
F10A C10 F12 8(3) . .
F10 C10 F12 109.6(12) . .
F12A C10 F12 105.8(18) . .
F11 C10 F12 101.2(17) . .
F10A C10 C9 110.2(10) . .
F10 C10 C9 110.23(19) . .
F12A C10 C9 108.3(12) . .
F11 C10 C9 118.8(12) . .
F12 C10 C9 112.1(10) . .
C9 O4 Cu2 124.28(13) . .
N1 O01 Cu1 124.95(11) . .
O01 N1 C07 124.28(16) . .
O01 N1 C01 121.66(15) . .
C07 N1 C01 111.95(16) . .
N1 C01 C03 110.87(15) . .
N1 C01 C02 105.80(16) . .
C03 C01 C02 110.12(17) . .
N1 C01 C04 100.41(14) . .
C03 C01 C04 115.10(16) . .
C02 C01 C04 113.73(17) . .
N2 C04 C06 109.74(16) . .
N2 C04 C05 106.02(16) . .
C06 C04 C05 110.72(18) . .
N2 C04 C01 100.19(14) . .
C06 C04 C01 115.73(17) . .
C05 C04 C01 113.44(16) . .
O02 N2 C07 125.27(17) . .
O02 N2 C04 122.27(16) . .
C07 N2 C04 111.90(16) . .
N1 C07 N2 108.47(17) . .
N1 C07 C08 126.89(18) . .
N2 C07 C08 124.58(18) . .
C010 C08 C09 104.05(16) . .
C010 C08 C07 127.69(18) . .
C09 C08 C07 128.23(18) . .
N3 C09 C08 111.19(18) . .
C09 N3 N4 105.21(15) . .
C09 N3 Cu2 124.70(13) . .
N4 N3 Cu2 129.57(11) . .
C010 N4 N3 111.74(15) . .
C010 N4 C041 129.45(17) . .
N3 N4 C041 118.79(15) . .
N4 C041 C042 114.30(17) . .
C041 C042 C043 110.50(17) . .
C044 C043 C042 114.25(19) . .
N4 C010 C08 107.79(17) . .
C51S C1S C2S 7.6(10) 2_665 .
C51S C1S C6S 122.6(12) 2_665 .
C2S C1S C6S 122.4(12) . .
C51S C1S C5S 62.8(6) 2_665 2_665
C2S C1S C5S 63.4(4) . 2_665
C6S C1S C5S 59.7(11) . 2_665
C51S C1S C4S 117.1(11) 2_665 2_665
C2S C1S C4S 117.0(9) . 2_665
C6S C1S C4S 5.4(19) . 2_665
C5S C1S C4S 54.3(9) 2_665 2_665
C51S C1S C41S 175.0(6) 2_665 2_665
C2S C1S C41S 169.2(5) . 2_665
C6S C1S C41S 53.1(11) . 2_665
C5S C1S C41S 112.8(3) 2_665 2_665
C4S C1S C41S 58.5(9) 2_665 2_665
C51S C2S C3S 97(8) 2_665 .
C51S C2S C1S 62(7) 2_665 .
C3S C2S C1S 117.7(6) . .
C51S C2S C5S 71(5) 2_665 2_665
C3S C2S C5S 57.6(5) . 2_665
C1S C2S C5S 60.1(4) . 2_665
C2S C3S C51S 8.4(11) . 2_665
C2S C3S C5S 68.9(5) . 2_665
C51S C3S C5S 65.2(7) 2_665 2_665
C2S C3S C4S 123.2(10) . .
C51S C3S C4S 119.3(11) 2_665 .
C5S C3S C4S 54.4(9) 2_665 .
C2S C3S C6S 128.3(12) . 2_665
C51S C3S C6S 124.3(12) 2_665 2_665
C5S C3S C6S 59.5(10) 2_665 2_665
C4S C3S C6S 5.1(19) . 2_665
C2S C3S C61S 171.7(6) . 2_665
C51S C3S C61S 164.5(8) 2_665 2_665
C5S C3S C61S 113.2(4) 2_665 2_665
C4S C3S C61S 59.7(9) . 2_665
C6S C3S C61S 54.6(10) 2_665 2_665
C6S C4S C5S 172(10) 2_665 2_665
C6S C4S C5S 113(10) 2_665 .
C5S C4S C5S 59.7(10) 2_665 .
C6S C4S C3S 127(10) 2_665 .
C5S C4S C3S 60.7(7) 2_665 .
C5S C4S C3S 119.7(14) . .
C6S C4S C41S 10(10) 2_665 .
C5S C4S C41S 175.5(15) 2_665 .
C5S C4S C41S 123.2(9) . .
C3S C4S C41S 116.9(13) . .
C6S C4S C1S 52(10) 2_665 2_665
C5S C4S C1S 120.8(14) 2_665 2_665
C5S C4S C1S 61.1(6) . 2_665
C3S C4S C1S 173.4(15) . 2_665
C41S C4S C1S 62.0(7) . 2_665
C6S C4S C61S 60(10) 2_665 2_665
C5S C4S C61S 126.7(9) 2_665 2_665
C5S C4S C61S 173.2(12) . 2_665
C3S C4S C61S 67.0(7) . 2_665
C41S C4S C61S 50.3(8) . 2_665
C1S C4S C61S 112.4(13) 2_665 2_665
C61S C41S C6S 67.4(10) 2_665 2_665
C61S C41S C4S 66.1(7) 2_665 .
C6S C41S C4S 1.2(15) 2_665 .
C61S C41S C1S 125.6(5) 2_665 2_665
C6S C41S C1S 58.2(10) 2_665 2_665
C4S C41S C1S 59.4(6) . 2_665
C4S C5S C5S 63.4(8) 2_665 2_665
C4S C5S C4S 120.3(10) 2_665 .
C5S C5S C4S 56.9(8) 2_665 .
C4S C5S C3S 64.9(8) 2_665 2_665
C5S C5S C3S 127.4(6) 2_665 2_665
C4S C5S C3S 169.8(9) . 2_665
C4S C5S C6S 126.5(12) 2_665 2_665
C5S C5S C6S 63.2(8) 2_665 2_665
C4S C5S C6S 6.2(14) . 2_665
C3S C5S C6S 165.5(9) 2_665 2_665
C4S C5S C6S 0.9(16) 2_665 .
C5S C5S C6S 62.6(9) 2_665 .
C4S C5S C6S 119.5(11) . .
C3S C5S C6S 65.8(9) 2_665 .
C6S C5S C6S 125.7(10) 2_665 .
C4S C5S C51S 121.1(10) 2_665 .
C5S C5S C51S 174.5(9) 2_665 .
C4S C5S C51S 118.5(10) . .
C3S C5S C51S 56.5(7) 2_665 .
C6S C5S C51S 112.3(11) 2_665 .
C6S C5S C51S 121.9(12) . .
C4S C5S C1S 174.7(8) 2_665 2_665
C5S C5S C1S 121.5(6) 2_665 2_665
C4S C5S C1S 64.6(6) . 2_665
C3S C5S C1S 109.9(4) 2_665 2_665
C6S C5S C1S 58.3(8) 2_665 2_665
C6S C5S C1S 175.6(10) . 2_665
C51S C5S C1S 53.9(7) . 2_665
C4S C5S C2S 118.4(9) 2_665 2_665
C5S C5S C2S 169.6(6) 2_665 2_665
C4S C5S C2S 120.3(8) . 2_665
C3S C5S C2S 53.5(5) 2_665 2_665
C6S C5S C2S 114.1(10) 2_665 2_665
C6S C5S C2S 119.2(11) . 2_665
C51S C5S C2S 7.4(10) . 2_665
C1S C5S C2S 56.4(5) 2_665 2_665
C2S C51S C1S 110(7) 2_665 2_665
C2S C51S C3S 74(7) 2_665 2_665
C1S C51S C3S 120.8(10) 2_665 2_665
C2S C51S C5S 101(6) 2_665 .
C1S C51S C5S 63.2(6) 2_665 .
C3S C51S C5S 58.3(6) 2_665 .
C4S C6S C41S 169(10) 2_665 2_665
C4S C6S C1S 122(10) 2_665 .
C41S C6S C1S 68.7(10) 2_665 .
C4S C6S C5S 60(10) 2_665 2_665
C41S C6S C5S 130.6(15) 2_665 2_665
C1S C6S C5S 61.9(9) . 2_665
C4S C6S C5S 7(10) 2_665 .
C41S C6S C5S 174.2(19) 2_665 .
C1S C6S C5S 116.2(18) . .
C5S C6S C5S 54.3(10) 2_665 .
C4S C6S C61S 114(10) 2_665 .
C41S C6S C61S 54.9(11) 2_665 .
C1S C6S C61S 123.6(17) . .
C5S C6S C61S 174.1(17) 2_665 .
C5S C6S C61S 120.1(14) . .
C4S C6S C3S 48(10) 2_665 2_665
C41S C6S C3S 120.8(18) 2_665 2_665
C1S C6S C3S 169(2) . 2_665
C5S C6S C3S 108.4(16) 2_665 2_665
C5S C6S C3S 54.8(8) . 2_665
C61S C6S C3S 66.3(10) . 2_665
C41S C61S C6S 57.7(9) 2_665 .
C41S C61S C4S 63.5(6) 2_665 2_665
C6S C61S C4S 5.8(13) . 2_665
C41S C61S C3S 116.4(5) 2_665 2_665
C6S C61S C3S 59.1(8) . 2_665
C4S C61S C3S 53.3(6) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O01 2.0352(13) .
Cu1 O01 2.0352(13) 2_666
Cu1 O2 2.0666(16) .
Cu1 O2 2.0666(16) 2_666
Cu1 O1 2.1167(17) .
Cu1 O1 2.1168(17) 2_666
O1 C2 1.251(2) .
C1 F3 1.326(3) .
C1 F2 1.320(3) .
C1 F1 1.319(3) .
C1 C2 1.530(3) .
C2 C3 1.389(3) .
C3 C4 1.385(3) .
C4 O2 1.259(2) .
C4 C5 1.519(3) .
C5 F6A 1.197(18) .
C5 F4A 1.235(17) .
C5 F5 1.33(2) .
C5 F5A 1.34(2) .
C5 F4 1.423(15) .
C5 F6 1.462(15) .
Cu2 O4 1.9385(13) .
Cu2 O4 1.9386(13) 2
Cu2 O3 1.9851(13) 2
Cu2 O3 1.9851(13) .
Cu2 N3 2.4186(16) .
Cu2 N3 2.4186(16) 2
O3 C7 1.245(2) .
C6 F8 1.222(8) .
C6 F7 1.266(11) .
C6 F9 1.303(8) .
C6 F9A 1.307(5) .
C6 F7A 1.322(10) .
C6 F8A 1.408(8) .
C6 C7 1.535(3) .
F7 F9A 1.777(14) .
F9 F9A 0.586(15) .
C7 C8 1.388(3) .
C8 C9 1.384(3) .
C9 O4 1.257(2) .
C9 C10 1.527(3) .
C10 F10A 1.30(2) .
C10 F10 1.326(3) .
C10 F12A 1.326(18) .
C10 F11 1.345(15) .
C10 F12 1.37(2) .
O01 N1 1.310(2) .
N1 C07 1.334(2) .
N1 C01 1.505(2) .
C01 C03 1.518(3) .
C01 C02 1.529(3) .
C01 C04 1.560(3) .
C04 N2 1.502(2) .
C04 C06 1.517(3) .
C04 C05 1.530(3) .
N2 O02 1.267(2) .
N2 C07 1.364(2) .
C07 C08 1.433(3) .
C08 C010 1.390(3) .
C08 C09 1.409(3) .
C09 N3 1.324(2) .
N3 N4 1.368(2) .
N4 C010 1.323(2) .
N4 C041 1.464(2) .
C041 C042 1.501(3) .
C042 C043 1.518(3) .
C043 C044 1.511(3) .
C1S C51S 1.335(16) 2_665
C1S C2S 1.416(12) .
C1S C6S 1.422(19) .
C1S C5S 1.474(5) 2_665
C1S C4S 1.520(12) 2_665
C1S C41S 1.559(7) 2_665
C2S C51S 0.20(3) 2_665
C2S C3S 1.310(13) .
C2S C5S 1.520(9) 2_665
C3S C51S 1.349(17) 2_665
C3S C5S 1.376(7) 2_665
C3S C4S 1.428(14) .
C3S C6S 1.535(18) 2_665
C3S C61S 1.639(8) 2_665
C4S C6S 0.17(4) 2_665
C4S C5S 1.28(2) 2_665
C4S C5S 1.37(2) .
C4S C41S 1.50(2) .
C4S C1S 1.520(12) 2_665
C4S C61S 1.54(2) 2_665
C41S C61S 1.294(8) 2_665
C41S C6S 1.34(3) 2_665
C41S C1S 1.559(7) 2_665
C5S C4S 1.28(2) 2_665
C5S C5S 1.320(9) 2_665
C5S C3S 1.376(7) 2_665
C5S C6S 1.44(3) 2_665
C5S C6S 1.45(2) .
C5S C51S 1.469(13) .
C5S C1S 1.474(5) 2_665
C5S C2S 1.520(9) 2_665
C51S C2S 0.20(3) 2_665
C51S C1S 1.335(16) 2_665
C51S C3S 1.349(17) 2_665
C6S C4S 0.17(4) 2_665
C6S C41S 1.34(3) 2_665
C6S C5S 1.44(3) 2_665
C6S C61S 1.46(3) .
C6S C3S 1.536(18) 2_665
C61S C41S 1.294(8) 2_665
C61S C4S 1.54(2) 2_665
C61S C3S 1.639(8) 2_665
