#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107470.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_4107470
loop_
_publ_author_name
'Sergey L. Veber'
'Matvey V. Fedin'
'Alexey I. Potapov'
'Ksenia Yu. Maryunina'
'Galina V. Romanenko'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
'Daniella Goldfarb'
'Elena G. Bagryanskaya'
_publ_section_title
;
 High-Field EPR Reveals the Strongly Temperature-Dependent Exchange
 Interaction in "Breathing" Crystals Cu(hfac)2LR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2444
_journal_page_last               2445
_journal_paper_doi               10.1021/ja710773u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_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                98.807(2)
_cell_angle_beta                 96.408(2)
_cell_angle_gamma                112.541(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0009(16)
_cell_length_b                   13.3437(19)
_cell_length_c                   13.4475(19)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.53
_cell_volume                     1770.1(4)
_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      175(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13809
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prizm
_exptl_crystal_F_000             830
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          1.867
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1166P)²+0.0906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                4256
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710773u-file001_3.cif
_cod_data_source_block           594b
_cod_database_code               4107470
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 0.0309(2) Uani 1 2 d S
O1 O 0.3728(2) 0.47265(17) 0.37391(16) 0.0380(6) Uani 1 1 d .
C1 C 0.2074(4) 0.4827(3) 0.2559(3) 0.0523(10) Uani 1 1 d .
F1 F 0.2922(12) 0.5217(13) 0.1966(11) 0.094(5) Uani 0.50 1 d P
F2 F 0.1176(17) 0.5254(9) 0.2447(12) 0.073(4) Uani 0.50 1 d P
F3 F 0.143(2) 0.3777(14) 0.2203(16) 0.100(7) Uani 0.50 1 d P
F1A F 0.2890(14) 0.5405(11) 0.2005(11) 0.109(6) Uani 0.50 1 d P
F2A F 0.1059(19) 0.5088(16) 0.2499(14) 0.140(8) Uani 0.50 1 d P
F3A F 0.167(2) 0.3788(17) 0.2099(16) 0.075(5) Uani 0.50 1 d P
C2 C 0.2814(3) 0.5067(3) 0.3661(3) 0.0378(8) Uani 1 1 d .
C3 C 0.2406(4) 0.5605(3) 0.4432(3) 0.0463(9) Uani 1 1 d .
H3A H 0.169(4) 0.576(3) 0.424(3) 0.052(11) Uiso 1 1 d .
C4 C 0.3012(3) 0.5842(3) 0.5451(3) 0.0389(8) Uani 1 1 d .
C5 C 0.2547(5) 0.6487(4) 0.6248(3) 0.0589(11) Uani 1 1 d .
F4 F 0.1661(14) 0.6804(11) 0.5919(10) 0.094(5) Uani 0.50 1 d P
F5 F 0.3666(11) 0.7478(11) 0.6715(10) 0.086(3) Uani 0.50 1 d P
F6 F 0.2281(16) 0.6028(11) 0.7019(12) 0.079(5) Uani 0.50 1 d P
F4A F 0.2566(19) 0.6161(16) 0.7095(12) 0.109(7) Uani 0.50 1 d P
F5A F 0.3066(17) 0.7483(10) 0.6327(12) 0.136(6) Uani 0.50 1 d P
F6A F 0.1168(14) 0.6171(10) 0.5954(12) 0.102(4) Uani 0.50 1 d P
O2 O 0.3947(2) 0.56046(18) 0.58231(17) 0.0376(6) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 1.0000 0.0380(2) Uani 1 2 d S
O3 O 1.0321(2) 1.14133(19) 0.95634(17) 0.0409(6) Uani 1 1 d .
C6 C 1.0335(5) 1.3160(3) 0.9524(3) 0.0583(11) Uani 1 1 d .
F7 F 1.1572(18) 1.3463(17) 0.9460(17) 0.112(7) Uani 0.50 1 d P
F8 F 1.0170(18) 1.3940(11) 1.0141(12) 0.069(3) Uani 0.50 1 d P
F9 F 0.980(2) 1.3053(12) 0.8619(14) 0.113(8) Uani 0.50 1 d P
F7A F 0.988(3) 1.3011(17) 0.8513(15) 0.108(8) Uani 0.50 1 d P
F8A F 1.166(2) 1.3673(18) 0.9764(16) 0.102(7) Uani 0.50 1 d P
F9A F 0.992(2) 1.3910(15) 0.9930(14) 0.114(7) Uani 0.50 1 d P
C7 C 0.9796(4) 1.2059(3) 0.9872(2) 0.0400(8) Uani 1 1 d .
C8 C 0.8772(4) 1.1853(3) 1.0445(3) 0.0474(10) Uani 1 1 d .
H8A H 0.846(4) 1.231(3) 1.057(3) 0.051(11) Uiso 1 1 d .
C9 C 0.8198(3) 1.0870(3) 1.0745(2) 0.0378(8) Uani 1 1 d .
C10 C 0.7023(4) 1.0677(4) 1.1311(3) 0.0531(11) Uani 1 1 d .
F10 F 0.740(2) 1.070(2) 1.2257(10) 0.081(6) Uani 0.50 1 d P
F11 F 0.6043(15) 0.9694(12) 1.0943(14) 0.101(6) Uani 0.50 1 d P
F12 F 0.6448(19) 1.1361(17) 1.1327(13) 0.071(4) Uani 0.50 1 d P
F10A F 0.680(2) 1.1605(19) 1.1448(15) 0.106(7) Uani 0.50 1 d P
F11A F 0.724(3) 1.041(2) 1.2203(16) 0.091(6) Uani 0.50 1 d P
F12A F 0.5942(16) 0.9884(16) 1.0765(15) 0.116(7) Uani 0.50 1 d P
O4 O 0.8504(2) 1.00428(18) 1.06091(17) 0.0380(6) Uani 1 1 d .
O01 O 0.5951(2) 0.68137(19) 0.48118(17) 0.0420(6) Uani 1 1 d .
N1 N 0.7201(3) 0.7321(2) 0.4741(2) 0.0360(7) Uani 1 1 d .
C01 C 0.7613(3) 0.7486(3) 0.3731(2) 0.0396(8) Uani 1 1 d .
C02 C 0.6891(4) 0.6414(3) 0.2916(3) 0.0488(10) Uani 1 1 d .
H02B H 0.588(4) 0.618(3) 0.277(3) 0.044(10) Uiso 1 1 d .
H02C H 0.708(4) 0.570(3) 0.313(3) 0.062(11) Uiso 1 1 d .
H02D H 0.715(3) 0.657(3) 0.231(3) 0.035(9) Uiso 1 1 d .
C03 C 0.7229(5) 0.8407(4) 0.3450(4) 0.0529(10) Uani 1 1 d .
H03A H 0.636(5) 0.815(3) 0.341(3) 0.060(13) Uiso 1 1 d .
H03B H 0.745(4) 0.848(3) 0.279(3) 0.051(11) Uiso 1 1 d .
H03C H 0.774(4) 0.917(3) 0.394(3) 0.065(12) Uiso 1 1 d .
C04 C 0.9152(3) 0.7855(3) 0.4036(2) 0.0377(8) Uani 1 1 d .
C05 C 0.9598(5) 0.6897(3) 0.3963(3) 0.0465(9) Uani 1 1 d .
H05A H 1.058(4) 0.721(3) 0.424(3) 0.057(11) Uiso 1 1 d .
H05B H 0.949(4) 0.657(3) 0.327(3) 0.056(11) Uiso 1 1 d .
H05C H 0.904(4) 0.636(3) 0.427(3) 0.046(10) Uiso 1 1 d .
C06 C 0.9996(4) 0.8747(4) 0.3530(3) 0.0488(9) Uani 1 1 d .
H06A H 1.100(5) 0.895(4) 0.381(4) 0.089(15) Uiso 1 1 d .
H06B H 0.986(3) 0.938(3) 0.357(3) 0.043(10) Uiso 1 1 d .
H06C H 0.979(3) 0.853(3) 0.283(3) 0.040(10) Uiso 1 1 d .
N2 N 0.9352(3) 0.8319(2) 0.5165(2) 0.0367(7) Uani 1 1 d .
O02 O 1.0515(2) 0.8906(2) 0.57044(18) 0.0459(6) Uani 1 1 d .
C07 C 0.8194(3) 0.7927(3) 0.5531(2) 0.0345(8) Uani 1 1 d .
C08 C 0.8082(3) 0.8147(3) 0.6588(2) 0.0326(7) Uani 1 1 d .
C09 C 0.9083(4) 0.8794(3) 0.7444(2) 0.0349(8) Uani 1 1 d .
H09A H 0.990(4) 0.912(3) 0.746(3) 0.056(12) Uiso 1 1 d .
N4 N 0.7258(3) 0.8175(2) 0.8006(2) 0.0427(7) Uani 1 1 d .
N3 N 0.8590(3) 0.8826(2) 0.8298(2) 0.0376(7) Uani 1 1 d .
C041 C 0.6374(5) 0.7962(4) 0.8761(4) 0.0580(12) Uani 1 1 d .
H04A H 0.595(5) 0.836(4) 0.854(4) 0.080(18) Uiso 1 1 d .
H04B H 0.688(5) 0.837(4) 0.936(4) 0.077(15) Uiso 1 1 d .
C042 C 0.5650(7) 0.6790(5) 0.8755(5) 0.101(2) Uani 1 1 d .
H04C H 0.6302 0.6501 0.9014 0.13(3) Uiso 1 1 calc R
H04D H 0.5249 0.6385 0.8038 0.24(5) Uiso 1 1 calc R
C043 C 0.4350(16) 0.6482(14) 0.9499(7) 0.196(6) Uani 1 1 d .
H04E H 0.3838 0.6950 0.9470 0.15(3) Uiso 1 1 calc R
H04T H 0.3744 0.5685 0.9366 0.12(3) Uiso 1 1 calc R
C044 C 0.5182(12) 0.6777(13) 1.0224(15) 0.220(7) Uani 1 1 d .
H04F H 0.4772 0.6720 1.0835 0.47(14) Uiso 1 1 calc R
H04G H 0.5793 0.7551 1.0270 0.45(13) Uiso 1 1 calc R
H04H H 0.5684 0.6308 1.0179 0.24(5) Uiso 1 1 calc R
C010 C 0.6931(4) 0.7769(3) 0.7002(3) 0.0424(9) Uani 1 1 d .
H01A H 0.618(3) 0.738(3) 0.668(2) 0.028(9) Uiso 1 1 d .
C1S C 0.6608(10) 1.0515(10) 0.7729(9) 0.174(4) Uani 1 1 d .
H1SA H 0.6845 1.0672 0.8477 2.0(11) Uiso 1 1 calc R
H1SB H 0.7344 1.0429 0.7429 0.36(8) Uiso 1 1 calc R
H1SC H 0.5794 0.9828 0.7493 1.8(10) Uiso 1 1 calc R
C2S C 0.6361(12) 1.1468(12) 0.7399(14) 0.208(6) Uani 1 1 d .
H2SA H 0.7167 1.2176 0.7612 0.22(5) Uiso 1 1 calc R
H2SB H 0.5596 1.1560 0.7661 0.25(5) Uiso 1 1 calc R
C3S C 0.6029(14) 1.1021(16) 0.6199(11) 0.222(8) Uani 1 1 d .
H3SA H 0.5926 1.1656 0.5965 2.0(14) Uiso 1 1 calc R
H3SB H 0.6920 1.1083 0.6069 0.7(2) Uiso 1 1 calc R
C4S C 0.530(2) 1.0259(16) 0.5489(10) 0.272(9) Uani 1 1 d .
H4SA H 0.4479 1.0051 0.5787 0.22(6) Uiso 1 1 calc R
H4SB H 0.5663 0.9712 0.5641 0.20(5) 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
O1 Cu1 O1 180.00(8) . 2_666
O1 Cu1 O2 89.21(9) . 2_666
O1 Cu1 O2 90.79(9) 2_666 2_666
O1 Cu1 O2 90.80(9) . .
O1 Cu1 O2 89.20(9) 2_666 .
O2 Cu1 O2 179.997(1) 2_666 .
O1 Cu1 O01 86.22(8) . .
O1 Cu1 O01 93.78(8) 2_666 .
O2 Cu1 O01 98.41(9) 2_666 .
O2 Cu1 O01 81.59(9) . .
O1 Cu1 O01 93.78(8) . 2_666
O1 Cu1 O01 86.22(8) 2_666 2_666
O2 Cu1 O01 81.59(9) 2_666 2_666
O2 Cu1 O01 98.41(9) . 2_666
O01 Cu1 O01 180.0 . 2_666
C2 O1 Cu1 125.5(2) . .
F3A C1 F2A 108.7(13) . .
F3A C1 F3 13.8(18) . .
F2A C1 F3 97.7(14) . .
F3A C1 F1 95.2(12) . .
F2A C1 F1 116.1(12) . .
F3 C1 F1 107.9(13) . .
F3A C1 F1A 105.4(12) . .
F2A C1 F1A 107.0(12) . .
F3 C1 F1A 117.4(13) . .
F1 C1 F1A 11.5(12) . .
F3A C1 F2 115.5(12) . .
F2A C1 F2 10.2(15) . .
F3 C1 F2 105.6(12) . .
F1 C1 F2 106.9(10) . .
F1A C1 F2 97.4(11) . .
F3A C1 C2 112.3(11) . .
F2A C1 C2 113.0(9) . .
F3 C1 C2 111.1(11) . .
F1 C1 C2 110.3(7) . .
F1A C1 C2 110.0(7) . .
F2 C1 C2 114.7(7) . .
O1 C2 C3 128.3(3) . .
O1 C2 C1 113.7(3) . .
C3 C2 C1 118.0(3) . .
O1 C2 Cu1 33.75(14) . .
C3 C2 Cu1 94.7(2) . .
C1 C2 Cu1 147.1(2) . .
C2 C3 C4 121.7(4) . .
O2 C4 C3 127.9(3) . .
O2 C4 C5 113.6(3) . .
C3 C4 C5 118.4(3) . .
O2 C4 Cu1 34.41(15) . .
C3 C4 Cu1 93.9(2) . .
C5 C4 Cu1 147.1(3) . .
F5A C5 F4 71.5(9) . .
F5A C5 F4A 115.1(12) . .
F4 C5 F4A 121.7(11) . .
F5A C5 F6 123.1(10) . .
F4 C5 F6 112.5(11) . .
F4A C5 F6 13.0(15) . .
F5A C5 F5 34.4(10) . .
F4 C5 F5 104.5(9) . .
F4A C5 F5 89.6(11) . .
F6 C5 F5 101.3(10) . .
F5A C5 F6A 106.2(10) . .
F4 C5 F6A 35.5(7) . .
F4A C5 F6A 99.8(11) . .
F6 C5 F6A 87.4(11) . .
F5 C5 F6A 136.2(7) . .
F5A C5 C4 113.7(7) . .
F4 C5 C4 116.9(7) . .
F4A C5 C4 111.9(9) . .
F6 C5 C4 113.0(7) . .
F5 C5 C4 106.9(6) . .
F6A C5 C4 108.8(7) . .
F6A F4 C5 81.2(18) . .
F6A F4 F5A 132(2) . .
C5 F4 F5A 52.5(7) . .
F5A F5 C5 59.1(15) . .
F5 F5A C5 86(2) . .
F5 F5A F4 139(3) . .
C5 F5A F4 56.0(7) . .
F4 F6A C5 63.3(16) . .
C4 O2 Cu1 124.6(2) . .
O4 Cu2 O4 180.00(14) 2_777 .
O4 Cu2 O3 87.84(9) 2_777 .
O4 Cu2 O3 92.16(9) . .
O4 Cu2 O3 92.16(9) 2_777 2_777
O4 Cu2 O3 87.84(10) . 2_777
O3 Cu2 O3 179.999(1) . 2_777
O4 Cu2 N3 84.98(9) 2_777 .
O4 Cu2 N3 95.02(9) . .
O3 Cu2 N3 93.64(9) . .
O3 Cu2 N3 86.36(9) 2_777 .
O4 Cu2 N3 95.02(9) 2_777 2_777
O4 Cu2 N3 84.98(9) . 2_777
O3 Cu2 N3 86.36(9) . 2_777
O3 Cu2 N3 93.64(9) 2_777 2_777
N3 Cu2 N3 180.00(8) . 2_777
C7 O3 Cu2 123.9(2) . .
F9 C6 F7 102.0(16) . .
F9 C6 F9A 95.8(13) . .
F7 C6 F9A 119.0(13) . .
F9 C6 F8 110.9(12) . .
F7 C6 F8 110.1(12) . .
F9A C6 F8 15.6(14) . .
F9 C6 F8A 117.2(15) . .
F7 C6 F8A 19.2(17) . .
F9A C6 F8A 103.9(13) . .
F8 C6 F8A 92.8(13) . .
F9 C6 F7A 7(2) . .
F7 C6 F7A 95.8(14) . .
F9A C6 F7A 102.1(13) . .
F8 C6 F7A 116.8(12) . .
F8A C6 F7A 111.8(15) . .
F9 C6 C7 111.1(8) . .
F7 C6 C7 111.3(10) . .
F9A C6 C7 115.3(10) . .
F8 C6 C7 111.1(9) . .
F8A C6 C7 112.5(11) . .
F7A C6 C7 110.7(9) . .
O3 C7 C8 127.2(3) . .
O3 C7 C6 113.7(3) . .
C8 C7 C6 119.1(3) . .
O3 C7 Cu2 34.82(16) . .
C8 C7 Cu2 92.7(2) . .
C6 C7 Cu2 148.0(3) . .
C9 C8 C7 122.5(3) . .
C9 C8 Cu2 60.9(2) . .
C7 C8 Cu2 61.8(2) . .
O4 C9 C8 128.1(3) . .
O4 C9 C10 112.4(3) . .
C8 C9 C10 119.4(3) . .
O4 C9 Cu2 33.90(15) . .
C8 C9 Cu2 94.3(2) . .
C10 C9 Cu2 146.2(3) . .
F10 C10 F12 105.2(13) . .
F10 C10 F12A 121.2(16) . .
F12 C10 F12A 90.5(14) . .
F10 C10 F11 105.7(16) . .
F12 C10 F11 104.5(12) . .
F12A C10 F11 18.0(16) . .
F10 C10 F11A 15(2) . .
F12 C10 F11A 114.5(13) . .
F12A C10 F11A 107.5(15) . .
F11 C10 F11A 91.2(16) . .
F10 C10 F10A 98.0(14) . .
F12 C10 F10A 17.1(18) . .
F12A C10 F10A 107.3(13) . .
F11 C10 F10A 121.6(12) . .
F11A C10 F10A 110.5(14) . .
F10 C10 C9 110.2(10) . .
F12 C10 C9 118.4(9) . .
F12A C10 C9 110.6(10) . .
F11 C10 C9 111.9(8) . .
F11A C10 C9 112.6(11) . .
F10A C10 C9 108.1(10) . .
C9 O4 Cu2 124.7(2) . .
N1 O01 Cu1 123.73(19) . .
O01 N1 C07 124.7(3) . .
O01 N1 C01 121.7(2) . .
C07 N1 C01 112.3(3) . .
N1 C01 C02 110.6(3) . .
N1 C01 C03 106.1(3) . .
C02 C01 C03 110.8(3) . .
N1 C01 C04 100.2(2) . .
C02 C01 C04 115.0(3) . .
C03 C01 C04 113.3(3) . .
N2 C04 C06 109.6(3) . .
N2 C04 C05 105.5(3) . .
C06 C04 C05 111.2(3) . .
N2 C04 C01 100.0(2) . .
C06 C04 C01 115.0(3) . .
C05 C04 C01 114.4(3) . .
O02 N2 C07 125.7(3) . .
O02 N2 C04 121.8(3) . .
C07 N2 C04 112.1(3) . .
N1 C07 N2 108.0(3) . .
N1 C07 C08 126.9(3) . .
N2 C07 C08 125.1(3) . .
C010 C08 C09 103.3(3) . .
C010 C08 C07 127.5(3) . .
C09 C08 C07 129.3(3) . .
N3 C09 C08 111.9(3) . .
C010 N4 N3 111.4(3) . .
C010 N4 C041 127.6(3) . .
N3 N4 C041 121.1(3) . .
C09 N3 N4 105.0(3) . .
C09 N3 Cu2 122.7(2) . .
N4 N3 Cu2 132.16(19) . .
N4 C041 C042 114.1(4) . .
C041 C042 C043 115.4(7) . .
C044 C043 C042 87.8(14) . .
N4 C010 C08 108.4(3) . .
C1S C2S C3S 99.1(12) . .
C4S C3S C2S 146(2) . .
C3S C4S C4S 158(3) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.964(2) .
Cu1 O1 1.964(2) 2_666
Cu1 O2 1.987(2) 2_666
Cu1 O2 1.987(2) .
Cu1 O01 2.307(2) .
Cu1 O01 2.307(2) 2_666
O1 C2 1.252(4) .
C1 F3A 1.306(18) .
C1 F2A 1.289(16) .
C1 F3 1.285(17) .
C1 F1 1.304(13) .
C1 F1A 1.323(14) .
C1 F2 1.322(14) .
C1 C2 1.532(5) .
C2 C3 1.384(5) .
C3 C4 1.387(5) .
C4 O2 1.262(4) .
C4 C5 1.526(5) .
C5 F5A 1.211(13) .
C5 F4 1.265(13) .
C5 F4A 1.281(16) .
C5 F6 1.289(13) .
C5 F5 1.408(14) .
C5 F6A 1.400(15) .
F4 F6A 0.823(16) .
F4 F5A 1.45(2) .
F5 F5A 0.797(19) .
Cu2 O4 1.935(2) 2_777
Cu2 O4 1.935(2) .
Cu2 O3 1.975(2) .
Cu2 O3 1.975(2) 2_777
Cu2 N3 2.519(3) .
Cu2 N3 2.519(3) 2_777
O3 C7 1.255(4) .
C6 F9 1.25(2) .
C6 F7 1.279(19) .
C6 F9A 1.321(18) .
C6 F8 1.312(17) .
C6 F8A 1.33(2) .
C6 F7A 1.35(2) .
C6 C7 1.527(5) .
C7 C8 1.400(5) .
C8 C9 1.367(5) .
C9 O4 1.265(4) .
C9 C10 1.531(5) .
C10 F10 1.285(17) .
C10 F12 1.293(15) .
C10 F12A 1.295(16) .
C10 F11 1.314(14) .
C10 F11A 1.33(2) .
C10 F10A 1.342(19) .
O01 N1 1.301(3) .
N1 C07 1.333(4) .
N1 C01 1.501(4) .
C01 C02 1.526(5) .
C01 C03 1.530(5) .
C01 C04 1.556(5) .
C04 N2 1.506(4) .
C04 C06 1.511(5) .
C04 C05 1.528(5) .
N2 O02 1.276(3) .
N2 C07 1.359(4) .
C07 C08 1.434(5) .
C08 C010 1.387(5) .
C08 C09 1.402(5) .
C09 N3 1.326(4) .
N4 C010 1.327(4) .
N4 N3 1.359(4) .
N4 C041 1.468(5) .
C041 C042 1.456(7) .
C042 C043 1.791(16) .
C043 C044 1.162(15) .
C1S C2S 1.516(14) .
C2S C3S 1.581(17) .
C3S C4S 1.222(15) .
C4S C4S 1.35(2) 2_676
