#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107468.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_4107468
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                99.515(2)
_cell_angle_beta                 95.225(2)
_cell_angle_gamma                114.016(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8114(17)
_cell_length_b                   13.260(2)
_cell_length_c                   13.415(2)
_cell_measurement_reflns_used    7497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.57
_cell_volume                     1705.5(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0681
_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            13239
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       prizm
_exptl_crystal_F_000             830
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          9.766
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+0.2171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4378
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710773u-file001_1.cif
_cod_data_source_block           594d
_cod_original_cell_volume        1705.6(5)
_cod_database_code               4107468
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 0.01559(18) Uani 1 2 d S
O1 O 0.35866(19) 0.46918(15) 0.37818(15) 0.0245(5) Uani 1 1 d .
C1 C 0.2006(3) 0.4864(3) 0.2612(2) 0.0273(7) Uani 1 1 d .
F1 F 0.295(2) 0.533(2) 0.2078(15) 0.044(4) Uani 0.50 1 d P
F2 F 0.1058(18) 0.5231(14) 0.2502(14) 0.060(6) Uani 0.50 1 d P
F3 F 0.1447(16) 0.368(2) 0.2155(15) 0.033(2) Uani 0.50 1 d P
F1A F 0.287(3) 0.546(2) 0.2036(18) 0.059(6) Uani 0.50 1 d P
F2A F 0.0988(14) 0.5191(14) 0.2532(11) 0.043(5) Uani 0.50 1 d P
F3A F 0.149(2) 0.389(2) 0.2151(19) 0.061(7) Uani 0.50 1 d P
C2 C 0.2698(3) 0.5066(2) 0.3714(2) 0.0225(7) Uani 1 1 d .
C3 C 0.2292(3) 0.5636(2) 0.4483(2) 0.0264(7) Uani 1 1 d .
H3A H 0.167(3) 0.587(3) 0.431(2) 0.028(8) Uiso 1 1 d .
C4 C 0.2875(3) 0.5887(2) 0.5514(2) 0.0248(7) Uani 1 1 d .
C5 C 0.2417(4) 0.6595(3) 0.6284(3) 0.0401(9) Uani 1 1 d .
F4 F 0.1557(11) 0.6889(11) 0.5936(12) 0.070(4) Uani 0.50 1 d P
F5 F 0.3616(10) 0.7577(9) 0.6682(9) 0.054(2) Uani 0.50 1 d P
F6 F 0.215(2) 0.6094(19) 0.7035(16) 0.060(5) Uani 0.50 1 d P
F4A F 0.2286(18) 0.6325(18) 0.7205(15) 0.043(3) Uani 0.50 1 d P
F5A F 0.3097(11) 0.7669(9) 0.6429(9) 0.084(4) Uani 0.50 1 d P
F6A F 0.1029(13) 0.6386(11) 0.5943(13) 0.075(4) Uani 0.50 1 d P
O2 O 0.37539(19) 0.56183(16) 0.59076(15) 0.0272(5) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 1.0000 0.01847(18) Uani 1 2 d S
O3 O 1.03227(19) 1.14309(15) 0.95831(14) 0.0210(5) Uani 1 1 d .
C6 C 1.0332(3) 1.3197(3) 0.9586(2) 0.0312(8) Uani 1 1 d .
F7 F 1.164(3) 1.357(2) 0.9557(16) 0.067(6) Uani 0.50 1 d P
F8 F 1.0068(14) 1.4006(14) 1.0203(14) 0.034(3) Uani 0.50 1 d P
F9 F 0.979(2) 1.311(2) 0.8630(14) 0.064(6) Uani 0.50 1 d P
F7A F 0.988(2) 1.302(2) 0.8602(15) 0.055(5) Uani 0.50 1 d P
F8A F 1.170(3) 1.372(2) 0.9811(15) 0.055(5) Uani 0.50 1 d P
F9A F 0.9976(18) 1.3904(16) 1.0052(15) 0.066(5) Uani 0.50 1 d P
C7 C 0.9769(3) 1.2060(2) 0.9907(2) 0.0209(6) Uani 1 1 d .
C8 C 0.8709(3) 1.1824(2) 1.0477(2) 0.0231(7) Uani 1 1 d .
H8A H 0.836(3) 1.230(3) 1.065(2) 0.024(8) Uiso 1 1 d .
C9 C 0.8106(3) 1.0798(2) 1.0749(2) 0.0188(6) Uani 1 1 d .
C10 C 0.6868(3) 1.0544(2) 1.1293(2) 0.0258(7) Uani 1 1 d .
F10 F 0.721(3) 1.055(3) 1.231(3) 0.041(7) Uani 0.50 1 d P
F11 F 0.5908(19) 0.9509(19) 1.0896(15) 0.028(2) Uani 0.50 1 d P
F12 F 0.628(3) 1.126(2) 1.1339(19) 0.025(3) Uani 0.50 1 d P
F10A F 0.656(3) 1.144(2) 1.137(2) 0.040(6) Uani 0.50 1 d P
F11A F 0.714(3) 1.036(3) 1.218(3) 0.027(3) Uani 0.50 1 d P
F12A F 0.573(2) 0.9638(19) 1.0704(16) 0.029(3) Uani 0.50 1 d P
O4 O 0.84362(18) 0.99819(15) 1.06068(14) 0.0194(4) Uani 1 1 d .
O01 O 0.58299(18) 0.66367(16) 0.48591(14) 0.0217(5) Uani 1 1 d .
N1 N 0.7112(2) 0.71794(18) 0.47501(16) 0.0193(5) Uani 1 1 d .
C01 C 0.7478(3) 0.7378(2) 0.3728(2) 0.0219(6) Uani 1 1 d .
C02 C 0.6742(3) 0.6316(3) 0.2887(2) 0.0255(7) Uani 1 1 d .
H02B H 0.565(3) 0.602(2) 0.280(2) 0.027(8) Uiso 1 1 d .
H02C H 0.693(3) 0.565(3) 0.304(2) 0.027(8) Uiso 1 1 d .
H02D H 0.705(3) 0.652(2) 0.227(2) 0.017(7) Uiso 1 1 d .
C03 C 0.7049(4) 0.8301(3) 0.3516(3) 0.0275(7) Uani 1 1 d .
H03A H 0.625(4) 0.809(3) 0.347(3) 0.047(12) Uiso 1 1 d .
H03B H 0.730(4) 0.848(3) 0.284(3) 0.043(10) Uiso 1 1 d .
H03C H 0.757(3) 0.901(3) 0.404(2) 0.028(8) Uiso 1 1 d .
C04 C 0.9069(3) 0.7808(2) 0.3987(2) 0.0212(6) Uani 1 1 d .
C05 C 0.9531(3) 0.6854(3) 0.3864(2) 0.0237(7) Uani 1 1 d .
H05A H 1.040(3) 0.717(2) 0.411(2) 0.022(8) Uiso 1 1 d .
H05B H 0.940(3) 0.651(2) 0.315(2) 0.023(8) Uiso 1 1 d .
H05C H 0.900(3) 0.626(3) 0.424(2) 0.033(8) Uiso 1 1 d .
C06 C 0.9886(3) 0.8726(3) 0.3465(3) 0.0272(7) Uani 1 1 d .
H06A H 1.086(4) 0.894(3) 0.367(2) 0.031(8) Uiso 1 1 d .
H06B H 0.973(3) 0.934(3) 0.362(2) 0.028(8) Uiso 1 1 d .
H06C H 0.973(3) 0.846(3) 0.275(3) 0.033(9) Uiso 1 1 d .
N2 N 0.9304(2) 0.82772(18) 0.51218(17) 0.0200(5) Uani 1 1 d .
O02 O 1.05012(19) 0.89206(16) 0.56365(15) 0.0251(5) Uani 1 1 d .
C07 C 0.8139(3) 0.7831(2) 0.5523(2) 0.0180(6) Uani 1 1 d .
C08 C 0.8055(3) 0.8068(2) 0.6591(2) 0.0184(6) Uani 1 1 d .
C09 C 0.9100(3) 0.8750(2) 0.7434(2) 0.0192(6) Uani 1 1 d .
H09A H 1.000(3) 0.914(2) 0.745(2) 0.016(7) Uiso 1 1 d .
N4 N 0.7237(2) 0.80896(18) 0.80301(16) 0.0194(5) Uani 1 1 d .
N3 N 0.8614(2) 0.87745(18) 0.83048(17) 0.0193(5) Uani 1 1 d .
C041 C 0.6355(3) 0.7871(3) 0.8806(2) 0.0238(7) Uani 1 1 d .
H04A H 0.599(3) 0.833(3) 0.880(2) 0.032(9) Uiso 1 1 d .
H04B H 0.693(4) 0.812(3) 0.942(3) 0.060(12) Uiso 1 1 d .
C042 C 0.5438(5) 0.6644(3) 0.8683(4) 0.0616(13) Uani 1 1 d .
H04C H 0.6005 0.6233 0.8800 0.098(18) Uiso 1 1 calc R
H04D H 0.4916 0.6330 0.7973 0.47(10) Uiso 1 1 calc R
C043 C 0.4404(6) 0.6461(4) 0.9461(4) 0.0717(14) Uani 1 1 d .
H04E H 0.366(2) 0.6618(19) 0.9820(18) 0.000(6) Uiso 1 1 d .
H04T H 0.361(5) 0.565(4) 0.931(4) 0.092(15) Uiso 1 1 d .
C044 C 0.5161(5) 0.6644(4) 1.0425(5) 0.0856(16) Uani 1 1 d .
H04F H 0.4554 0.6542 1.0937 0.54(13) Uiso 1 1 calc R
H04G H 0.5896 0.7416 1.0608 0.092(16) Uiso 1 1 calc R
H04H H 0.5564 0.6101 1.0409 0.13(2) Uiso 1 1 calc R
C010 C 0.6878(3) 0.7667(2) 0.7025(2) 0.0198(6) Uani 1 1 d .
H01A H 0.604(3) 0.725(2) 0.675(2) 0.015(7) Uiso 1 1 d .
C1S C 0.6660(4) 1.0462(3) 0.7761(3) 0.0381(8) Uani 1 1 d .
H1SA H 0.686(4) 1.065(3) 0.856(3) 0.049(10) Uiso 1 1 d .
H1SB H 0.749(4) 1.037(3) 0.751(3) 0.058(11) Uiso 1 1 d .
H1SC H 0.601(4) 0.976(3) 0.741(3) 0.048(11) Uiso 1 1 d .
C2S C 0.6361(4) 1.1345(3) 0.7334(3) 0.0422(9) Uani 1 1 d .
H2SA H 0.712(4) 1.211(3) 0.765(2) 0.034(8) Uiso 1 1 d .
H2SB H 0.554(4) 1.133(3) 0.755(3) 0.044(10) Uiso 1 1 d .
C3S C 0.6215(3) 1.1176(3) 0.6175(3) 0.0377(8) Uani 1 1 d .
H3SA H 0.605(3) 1.180(3) 0.601(2) 0.038(9) Uiso 1 1 d .
H3SB H 0.709(4) 1.119(3) 0.592(3) 0.046(10) Uiso 1 1 d .
C4S C 0.5108(3) 1.0049(3) 0.5579(3) 0.0359(8) Uani 1 1 d .
H4SA H 0.421(3) 0.989(3) 0.583(2) 0.034(8) Uiso 1 1 d .
H4SB H 0.539(3) 0.941(3) 0.570(2) 0.029(8) Uiso 1 1 d .
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 180.0 2_666 .
O1 Cu1 O01 86.74(7) 2_666 2_666
O1 Cu1 O01 93.26(7) . 2_666
O1 Cu1 O01 93.26(7) 2_666 .
O1 Cu1 O01 86.74(7) . .
O01 Cu1 O01 180.0 2_666 .
O1 Cu1 O2 93.81(7) 2_666 .
O1 Cu1 O2 86.19(7) . .
O01 Cu1 O2 98.97(7) 2_666 .
O01 Cu1 O2 81.03(7) . .
O1 Cu1 O2 86.19(7) 2_666 2_666
O1 Cu1 O2 93.81(7) . 2_666
O01 Cu1 O2 81.03(7) 2_666 2_666
O01 Cu1 O2 98.97(7) . 2_666
O2 Cu1 O2 180.00(10) . 2_666
C2 O1 Cu1 127.93(18) . .
F3A C1 F1 101.8(16) . .
F3A C1 F2 106.2(13) . .
F1 C1 F2 108.9(16) . .
F3A C1 F2A 104.5(13) . .
F1 C1 F2A 112.6(15) . .
F2 C1 F2A 3.7(17) . .
F3A C1 F1A 106.5(17) . .
F1 C1 F1A 10(2) . .
F2 C1 F1A 99.5(16) . .
F2A C1 F1A 103.2(15) . .
F3A C1 F3 6(2) . .
F1 C1 F3 104.1(13) . .
F2 C1 F3 110.2(10) . .
F2A C1 F3 108.2(10) . .
F1A C1 F3 109.6(13) . .
F3A C1 C2 114.7(13) . .
F1 C1 C2 108.8(11) . .
F2 C1 C2 115.4(8) . .
F2A C1 C2 113.8(7) . .
F1A C1 C2 113.1(11) . .
F3 C1 C2 108.7(9) . .
O1 C2 C3 129.4(3) . .
O1 C2 C1 113.1(2) . .
C3 C2 C1 117.5(3) . .
O1 C2 Cu1 32.44(12) . .
C3 C2 Cu1 97.41(19) . .
C1 C2 Cu1 144.4(2) . .
C2 C3 C4 122.3(3) . .
O2 C4 C3 128.3(3) . .
O2 C4 C5 114.1(3) . .
C3 C4 C5 117.5(3) . .
O2 C4 Cu1 37.24(14) . .
C3 C4 Cu1 92.08(19) . .
C5 C4 Cu1 148.8(2) . .
F4 C5 F5A 77.2(7) . .
F4 C5 F6 116.5(11) . .
F5A C5 F6 122.0(12) . .
F4 C5 F4A 115.2(10) . .
F5A C5 F4A 108.4(11) . .
F6 C5 F4A 14(2) . .
F4 C5 F5 106.8(7) . .
F5A C5 F5 29.7(5) . .
F6 C5 F5 105.0(11) . .
F4A C5 F5 93.0(11) . .
F4 C5 F6A 28.5(10) . .
F5A C5 F6A 104.6(8) . .
F6 C5 F6A 94.9(11) . .
F4A C5 F6A 98.9(10) . .
F5 C5 F6A 133.2(7) . .
F4 C5 C4 116.9(7) . .
F5A C5 C4 115.6(5) . .
F6 C5 C4 106.8(10) . .
F4A C5 C4 116.9(8) . .
F5 C5 C4 103.5(5) . .
F6A C5 C4 110.6(7) . .
F6A F4 C5 92(3) . .
F6A F4 F5A 142(3) . .
C5 F4 F5A 52.8(6) . .
F5A F5 C5 66.3(16) . .
F5 F5A C5 84.1(17) . .
F5 F5A F4 134(2) . .
C5 F5A F4 50.0(7) . .
F4 F6A C5 59(2) . .
C4 O2 Cu1 122.69(19) . .
O4 Cu2 O4 179.998(1) . 2_777
O4 Cu2 O3 87.73(8) . 2_777
O4 Cu2 O3 92.27(8) 2_777 2_777
O4 Cu2 O3 92.27(8) . .
O4 Cu2 O3 87.73(8) 2_777 .
O3 Cu2 O3 180.00(11) 2_777 .
O4 Cu2 N3 84.75(7) . 2_777
O4 Cu2 N3 95.25(7) 2_777 2_777
O3 Cu2 N3 94.52(7) 2_777 2_777
O3 Cu2 N3 85.48(7) . 2_777
O4 Cu2 N3 95.25(7) . .
O4 Cu2 N3 84.75(7) 2_777 .
O3 Cu2 N3 85.48(7) 2_777 .
O3 Cu2 N3 94.52(7) . .
N3 Cu2 N3 180.000(1) 2_777 .
C7 O3 Cu2 123.67(18) . .
F9A C6 F7A 107.8(17) . .
F9A C6 F8A 103.2(14) . .
F7A C6 F8A 111.9(14) . .
F9A C6 F7 115.3(13) . .
F7A C6 F7 98.3(14) . .
F8A C6 F7 15.3(17) . .
F9A C6 F9 99.7(17) . .
F7A C6 F9 8(3) . .
F8A C6 F9 115.7(15) . .
F7 C6 F9 103.1(15) . .
F9A C6 F8 7.2(13) . .
F7A C6 F8 114.6(16) . .
F8A C6 F8 97.7(11) . .
F7 C6 F8 110.7(12) . .
F9 C6 F8 106.5(16) . .
F9A C6 C7 113.9(10) . .
F7A C6 C7 108.4(11) . .
F8A C6 C7 111.5(12) . .
F7 C6 C7 111.6(12) . .
F9 C6 C7 112.0(11) . .
F8 C6 C7 112.5(8) . .
O3 C7 C8 127.8(3) . .
O3 C7 C6 113.6(2) . .
C8 C7 C6 118.5(3) . .
O3 C7 Cu2 34.94(13) . .
C8 C7 Cu2 93.30(18) . .
C6 C7 Cu2 148.0(2) . .
C9 C8 C7 121.8(3) . .
C9 C8 Cu2 60.70(15) . .
C7 C8 Cu2 61.39(16) . .
O4 C9 C8 128.4(3) . .
O4 C9 C10 112.0(3) . .
C8 C9 C10 119.7(2) . .
O4 C9 Cu2 34.04(12) . .
C8 C9 Cu2 94.37(18) . .
C10 C9 Cu2 145.9(2) . .
F11A C10 F11 95.9(17) . .
F11A C10 F12 112(2) . .
F11 C10 F12 108.5(14) . .
F11A C10 F10A 111(2) . .
F11 C10 F10A 120.4(14) . .
F12 C10 F10A 12(2) . .
F11A C10 F12A 111.0(17) . .
F11 C10 F12A 17.2(10) . .
F12 C10 F12A 94.6(14) . .
F10A C10 F12A 105.8(14) . .
F11A C10 F10 11(3) . .
F11 C10 F10 104.4(17) . .
F12 C10 F10 103.0(19) . .
F10A C10 F10 101(2) . .
F12A C10 F10 118.5(16) . .
F11A C10 C9 110.2(12) . .
F11 C10 C9 110.7(10) . .
F12 C10 C9 117.5(12) . .
F10A C10 C9 107.6(13) . .
F12A C10 C9 110.6(10) . .
F10 C10 C9 111.7(13) . .
C9 O4 Cu2 124.55(19) . .
N1 O01 Cu1 123.11(15) . .
O01 N1 C07 124.1(2) . .
O01 N1 C01 121.4(2) . .
C07 N1 C01 112.5(2) . .
O01 N1 Cu1 35.11(11) . .
C07 N1 Cu1 119.66(18) . .
C01 N1 Cu1 122.51(15) . .
N1 C01 C02 111.9(2) . .
N1 C01 C03 105.8(2) . .
C02 C01 C03 110.4(2) . .
N1 C01 C04 99.7(2) . .
C02 C01 C04 115.2(2) . .
C03 C01 C04 113.0(3) . .
N2 C04 C06 110.0(2) . .
N2 C04 C05 106.1(2) . .
C06 C04 C05 111.5(3) . .
N2 C04 C01 99.9(2) . .
C06 C04 C01 114.9(2) . .
C05 C04 C01 113.4(2) . .
O02 N2 C07 125.5(2) . .
O02 N2 C04 122.0(2) . .
C07 N2 C04 112.0(2) . .
N1 C07 N2 107.8(2) . .
N1 C07 C08 127.1(2) . .
N2 C07 C08 125.0(2) . .
C010 C08 C09 103.8(2) . .
C010 C08 C07 126.8(2) . .
C09 C08 C07 129.4(3) . .
N3 C09 C08 111.7(3) . .
C010 N4 N3 111.6(2) . .
C010 N4 C041 127.7(2) . .
N3 N4 C041 120.7(2) . .
C09 N3 N4 104.9(2) . .
C09 N3 Cu2 124.51(18) . .
N4 N3 Cu2 130.31(16) . .
N4 C041 C042 113.0(2) . .
C041 C042 C043 111.1(3) . .
C044 C043 C042 106.8(5) . .
N4 C010 C08 108.0(2) . .
C1S C2S C3S 114.4(3) . .
C4S C3S C2S 115.0(3) . .
C3S C4S C4S 113.6(4) . 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 1.9972(19) 2_666
Cu1 O1 1.9972(19) .
Cu1 O01 2.033(2) 2_666
Cu1 O01 2.033(2) .
Cu1 O2 2.199(2) .
Cu1 O2 2.199(2) 2_666
O1 C2 1.251(3) .
C1 F3A 1.20(3) .
C1 F1 1.30(2) .
C1 F2 1.308(15) .
C1 F2A 1.339(14) .
C1 F1A 1.35(2) .
C1 F3 1.43(3) .
C1 C2 1.523(4) .
C2 C3 1.388(4) .
C3 C4 1.392(4) .
C4 O2 1.247(4) .
C4 C5 1.531(5) .
C5 F4 1.229(15) .
C5 F5A 1.280(11) .
C5 F6 1.288(19) .
C5 F4A 1.347(18) .
C5 F5 1.390(12) .
C5 F6A 1.426(15) .
F4 F6A 0.680(19) .
F4 F5A 1.566(16) .
F5 F5A 0.692(12) .
Cu2 O4 1.9354(18) .
Cu2 O4 1.9355(18) 2_777
Cu2 O3 1.9703(19) 2_777
Cu2 O3 1.9704(19) .
Cu2 N3 2.497(2) 2_777
Cu2 N3 2.497(2) .
O3 C7 1.255(3) .
C6 F9A 1.25(2) .
C6 F7A 1.31(2) .
C6 F8A 1.33(3) .
C6 F7 1.30(3) .
C6 F9 1.33(2) .
C6 F8 1.384(18) .
C6 C7 1.531(4) .
C7 C8 1.394(4) .
C8 C9 1.377(4) .
C9 O4 1.263(3) .
C9 C10 1.526(4) .
C10 F11A 1.28(3) .
C10 F11 1.32(2) .
C10 F12 1.34(3) .
C10 F10A 1.35(3) .
C10 F12A 1.37(2) .
C10 F10 1.38(4) .
O01 N1 1.312(3) .
N1 C07 1.329(3) .
N1 C01 1.496(4) .
C01 C02 1.514(4) .
C01 C03 1.532(4) .
C01 C04 1.559(4) .
C04 N2 1.502(3) .
C04 C06 1.508(4) .
C04 C05 1.529(4) .
N2 O02 1.274(3) .
N2 C07 1.359(4) .
C07 C08 1.435(4) .
C08 C010 1.388(4) .
C08 C09 1.404(4) .
C09 N3 1.324(4) .
N4 C010 1.327(3) .
N4 N3 1.367(3) .
N4 C041 1.460(4) .
C041 C042 1.491(5) .
C042 C043 1.573(6) .
C043 C044 1.394(7) .
C1S C2S 1.516(5) .
C2S C3S 1.518(5) .
C3S C4S 1.510(5) .
C4S C4S 1.527(7) 2_676
