#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107469.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_4107469
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                99.156(2)
_cell_angle_beta                 95.855(2)
_cell_angle_gamma                113.210(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9007(17)
_cell_length_b                   13.296(2)
_cell_length_c                   13.410(2)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.56
_cell_volume                     1734.2(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      145(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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0409
_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            13445
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       prizm
_exptl_crystal_F_000             830
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          4.932
_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          0.1376
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                4446
_reflns_number_total             4981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710773u-file001_2.cif
_cod_data_source_block           594cs
_cod_original_cell_volume        1734.4(5)
_cod_database_code               4107469
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 0.0234(2) Uani 1 2 d S
O1 O 0.36667(19) 0.47116(15) 0.37484(15) 0.0332(5) Uani 1 1 d .
C1 C 0.2044(3) 0.4848(3) 0.2584(3) 0.0401(8) Uani 1 1 d .
F1 F 0.2922(12) 0.5262(16) 0.2027(11) 0.051(3) Uani 0.50 1 d P
F2 F 0.115(2) 0.5255(12) 0.2493(12) 0.060(4) Uani 0.50 1 d P
F3 F 0.1512(11) 0.3726(11) 0.2102(10) 0.045(2) Uani 0.50 1 d P
F1A F 0.2906(19) 0.5469(19) 0.1986(15) 0.093(6) Uani 0.50 1 d P
F2A F 0.099(2) 0.5149(16) 0.2494(12) 0.089(6) Uani 0.50 1 d P
F3A F 0.1503(18) 0.3833(15) 0.2208(13) 0.102(6) Uani 0.50 1 d P
C2 C 0.2765(3) 0.5065(2) 0.3674(2) 0.0313(7) Uani 1 1 d .
C3 C 0.2363(3) 0.5619(3) 0.4456(2) 0.0372(8) Uani 1 1 d .
H3A H 0.186(3) 0.585(3) 0.435(2) 0.029(9) Uiso 1 1 d .
C4 C 0.2964(3) 0.5857(2) 0.5478(2) 0.0341(7) Uani 1 1 d .
C5 C 0.2505(4) 0.6519(3) 0.6271(3) 0.0525(9) Uani 1 1 d .
F4 F 0.1632(13) 0.6850(9) 0.5941(10) 0.089(4) Uani 0.50 1 d P
F5 F 0.3642(9) 0.7528(9) 0.6732(8) 0.072(3) Uani 0.50 1 d P
F6 F 0.2232(14) 0.6053(13) 0.7031(10) 0.073(4) Uani 0.50 1 d P
F4A F 0.2430(16) 0.6197(16) 0.7144(11) 0.093(6) Uani 0.50 1 d P
F5A F 0.3085(14) 0.7535(8) 0.6353(9) 0.131(6) Uani 0.50 1 d P
F6A F 0.1130(14) 0.6261(9) 0.5950(11) 0.093(4) Uani 0.50 1 d P
O2 O 0.3870(2) 0.56049(17) 0.58520(16) 0.0365(5) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 1.0000 0.0286(2) Uani 1 2 d S
O3 O 1.0311(2) 1.14162(16) 0.95631(14) 0.0316(5) Uani 1 1 d .
C6 C 1.0289(4) 1.3164(3) 0.9540(3) 0.0476(9) Uani 1 1 d .
F7 F 1.1567(16) 1.3505(14) 0.9447(15) 0.095(6) Uani 0.50 1 d P
F8 F 1.015(2) 1.3963(16) 1.0155(12) 0.056(3) Uani 0.50 1 d P
F9 F 0.972(2) 1.3067(17) 0.8605(12) 0.099(7) Uani 0.50 1 d P
F7A F 0.985(2) 1.2993(17) 0.8558(11) 0.091(6) Uani 0.50 1 d P
F8A F 1.164(2) 1.3669(16) 0.9779(14) 0.087(5) Uani 0.50 1 d P
F9A F 0.988(2) 1.3895(17) 0.9977(13) 0.082(5) Uani 0.50 1 d P
C7 C 0.9765(3) 1.2054(2) 0.9877(2) 0.0328(7) Uani 1 1 d .
C8 C 0.8726(3) 1.1833(3) 1.0459(2) 0.0365(7) Uani 1 1 d .
H8A H 0.839(3) 1.235(3) 1.066(2) 0.038(8) Uiso 1 1 d .
C9 C 0.8145(3) 1.0824(2) 1.0744(2) 0.0298(7) Uani 1 1 d .
C10 C 0.6939(3) 1.0603(3) 1.1303(3) 0.0404(8) Uani 1 1 d .
F10 F 0.732(3) 1.063(3) 1.231(2) 0.071(8) Uani 0.50 1 d P
F11 F 0.5939(18) 0.9604(19) 1.0900(16) 0.073(5) Uani 0.50 1 d P
F12 F 0.6392(19) 1.1377(13) 1.1383(10) 0.042(2) Uani 0.50 1 d P
F10A F 0.664(2) 1.1438(19) 1.1338(15) 0.085(7) Uani 0.50 1 d P
F11A F 0.721(2) 1.041(3) 1.219(2) 0.052(4) Uani 0.50 1 d P
F12A F 0.5880(18) 0.9739(19) 1.0766(16) 0.071(6) Uani 0.50 1 d P
O4 O 0.84721(19) 1.00123(16) 1.06079(14) 0.0303(5) Uani 1 1 d .
O01 O 0.5906(2) 0.67444(18) 0.48313(15) 0.0377(5) Uani 1 1 d .
N1 N 0.7170(2) 0.7268(2) 0.47477(18) 0.0332(6) Uani 1 1 d .
C01 C 0.7573(3) 0.7449(2) 0.3728(2) 0.0339(7) Uani 1 1 d .
C02 C 0.6836(4) 0.6375(3) 0.2902(2) 0.0403(8) Uani 1 1 d .
H02B H 0.582(4) 0.613(3) 0.283(3) 0.065(11) Uiso 1 1 d .
H02C H 0.707(4) 0.579(3) 0.307(3) 0.055(10) Uiso 1 1 d .
H02D H 0.708(3) 0.646(3) 0.231(3) 0.033(8) Uiso 1 1 d .
C03 C 0.7162(4) 0.8367(3) 0.3477(3) 0.0476(9) Uani 1 1 d .
H03A H 0.623(4) 0.811(3) 0.341(3) 0.047(10) Uiso 1 1 d .
H03B H 0.744(4) 0.854(3) 0.284(3) 0.054(11) Uiso 1 1 d .
H03C H 0.771(3) 0.917(3) 0.394(2) 0.037(8) Uiso 1 1 d .
C04 C 0.9133(3) 0.7839(2) 0.4020(2) 0.0330(7) Uani 1 1 d .
C05 C 0.9582(4) 0.6889(3) 0.3923(3) 0.0378(7) Uani 1 1 d .
H05A H 1.053(4) 0.721(3) 0.416(2) 0.038(9) Uiso 1 1 d .
H05B H 0.951(3) 0.659(3) 0.321(3) 0.050(10) Uiso 1 1 d .
H05C H 0.903(4) 0.628(3) 0.423(3) 0.051(10) Uiso 1 1 d .
C06 C 0.9972(4) 0.8746(3) 0.3505(3) 0.0420(8) Uani 1 1 d .
H06A H 1.095(4) 0.890(3) 0.373(3) 0.066(12) Uiso 1 1 d .
H06B H 0.978(3) 0.927(3) 0.361(2) 0.022(8) Uiso 1 1 d .
H06C H 0.976(3) 0.848(3) 0.278(3) 0.036(8) Uiso 1 1 d .
N2 N 0.9335(2) 0.8306(2) 0.51482(18) 0.0323(6) Uani 1 1 d .
O02 O 1.0517(2) 0.89149(18) 0.56842(17) 0.0384(5) Uani 1 1 d .
C07 C 0.8174(3) 0.7891(2) 0.5526(2) 0.0303(7) Uani 1 1 d .
C08 C 0.8078(3) 0.8113(2) 0.6595(2) 0.0286(6) Uani 1 1 d .
C09 C 0.9096(3) 0.8775(2) 0.7443(2) 0.0299(6) Uani 1 1 d .
H09A H 0.999(3) 0.918(3) 0.741(2) 0.038(9) Uiso 1 1 d .
N4 N 0.7250(2) 0.81288(19) 0.80217(17) 0.0310(6) Uani 1 1 d .
N3 N 0.8597(2) 0.87929(19) 0.83097(17) 0.0308(6) Uani 1 1 d .
C041 C 0.6357(4) 0.7900(3) 0.8781(3) 0.0398(8) Uani 1 1 d .
H04A H 0.589(4) 0.829(3) 0.874(3) 0.065(13) Uiso 1 1 d .
H04B H 0.693(4) 0.828(3) 0.936(3) 0.067(12) Uiso 1 1 d .
C042 C 0.5591(6) 0.6698(4) 0.8734(5) 0.0929(18) Uani 1 1 d .
H04C H 0.6228 0.6377 0.8950 0.13(2) Uiso 1 1 calc R
H04D H 0.5140 0.6311 0.8016 0.39(9) Uiso 1 1 calc R
C043 C 0.4469(8) 0.6479(6) 0.9456(5) 0.111(2) Uani 1 1 d .
H04E H 0.375(2) 0.663(2) 0.9836(18) 0.000(5) Uiso 1 1 d .
H04T H 0.359(4) 0.601(3) 0.955(3) 0.033(9) Uiso 1 1 d .
C044 C 0.5206(8) 0.6704(7) 1.0367(7) 0.132(3) Uani 1 1 d .
H04F H 0.4621 0.6604 1.0885 0.8(3) Uiso 1 1 calc R
H04G H 0.5893 0.7480 1.0523 0.22(4) Uiso 1 1 calc R
H04H H 0.5656 0.6195 1.0374 0.17(3) Uiso 1 1 calc R
C010 C 0.6901(3) 0.7717(3) 0.7010(2) 0.0331(7) Uani 1 1 d .
H01A H 0.609(3) 0.731(2) 0.672(2) 0.016(7) Uiso 1 1 d .
C1S C 0.6619(5) 1.0464(5) 0.7769(4) 0.0823(14) Uani 1 1 d .
H1SA H 0.6843 1.0691 0.8520 2.0(9) Uiso 1 1 calc R
H1SB H 0.7399 1.0409 0.7501 0.15(3) Uiso 1 1 calc R
H1SC H 0.5837 0.9734 0.7564 0.47(11) Uiso 1 1 calc R
C2S C 0.6275(6) 1.1328(5) 0.7339(5) 0.0929(16) Uani 1 1 d .
H2SA H 0.6988 1.2084 0.7666 0.109(19) Uiso 1 1 calc R
H2SB H 0.5407 1.1294 0.7528 0.24(4) Uiso 1 1 calc R
C3S C 0.6150(5) 1.1174(5) 0.6176(4) 0.0890(15) Uani 1 1 d .
H3SA H 0.5921 1.1769 0.5964 0.52(12) Uiso 1 1 calc R
H3SB H 0.7043 1.1277 0.5995 0.22(4) Uiso 1 1 calc R
C4S C 0.5107(6) 1.0058(5) 0.5581(4) 0.0946(16) Uani 1 1 d .
H4SA H 0.4231 0.9925 0.5809 0.16(3) Uiso 1 1 calc R
H4SB H 0.5381 0.9468 0.5746 0.13(2) 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 88.85(8) . .
O1 Cu1 O2 91.15(8) 2_666 .
O1 Cu1 O2 91.15(8) . 2_666
O1 Cu1 O2 88.85(8) 2_666 2_666
O2 Cu1 O2 180.0 . 2_666
O1 Cu1 O01 93.61(7) . 2_666
O1 Cu1 O01 86.39(7) 2_666 2_666
O2 Cu1 O01 98.49(8) . 2_666
O2 Cu1 O01 81.51(8) 2_666 2_666
O1 Cu1 O01 86.39(7) . .
O1 Cu1 O01 93.61(7) 2_666 .
O2 Cu1 O01 81.51(8) . .
O2 Cu1 O01 98.49(8) 2_666 .
O01 Cu1 O01 180.00(10) 2_666 .
C2 O1 Cu1 126.53(19) . .
F3A C1 F2 109.4(12) . .
F3A C1 F1 104.9(12) . .
F2 C1 F1 108.5(11) . .
F3A C1 F2A 103.2(12) . .
F2 C1 F2A 7.0(17) . .
F1 C1 F2A 114.0(11) . .
F3A C1 F1A 113.1(12) . .
F2 C1 F1A 97.6(11) . .
F1 C1 F1A 11.6(15) . .
F2A C1 F1A 103.4(11) . .
F3A C1 F3 4.9(12) . .
F2 C1 F3 111.6(9) . .
F1 C1 F3 100.0(9) . .
F2A C1 F3 105.7(10) . .
F1A C1 F3 108.3(10) . .
F3A C1 C2 110.0(9) . .
F2 C1 C2 114.5(7) . .
F1 C1 C2 109.2(7) . .
F2A C1 C2 114.9(7) . .
F1A C1 C2 111.9(9) . .
F3 C1 C2 112.1(6) . .
O1 C2 C3 128.2(3) . .
O1 C2 C1 114.0(3) . .
C3 C2 C1 117.8(3) . .
O1 C2 Cu1 33.29(13) . .
C3 C2 Cu1 95.2(2) . .
C1 C2 Cu1 146.7(2) . .
C4 C3 C2 122.1(3) . .
O2 C4 C3 128.2(3) . .
O2 C4 C5 113.7(3) . .
C3 C4 C5 118.2(3) . .
O2 C4 Cu1 35.31(15) . .
C3 C4 Cu1 93.4(2) . .
C5 C4 Cu1 147.5(2) . .
F5A C5 F4 72.4(8) . .
F5A C5 F4A 114.7(11) . .
F4 C5 F4A 118.0(10) . .
F5A C5 F6 123.9(9) . .
F4 C5 F6 113.7(10) . .
F4A C5 F6 10.6(14) . .
F5A C5 F6A 104.5(9) . .
F4 C5 F6A 32.6(7) . .
F4A C5 F6A 99.0(9) . .
F6 C5 F6A 90.9(10) . .
F5A C5 F5 32.4(8) . .
F4 C5 F5 103.2(7) . .
F4A C5 F5 91.6(10) . .
F6 C5 F5 102.1(9) . .
F6A C5 F5 133.0(6) . .
F5A C5 C4 113.0(6) . .
F4 C5 C4 117.2(6) . .
F4A C5 C4 114.6(8) . .
F6 C5 C4 111.6(7) . .
F6A C5 C4 109.3(6) . .
F5 C5 C4 107.2(5) . .
F6A F4 C5 83.6(19) . .
F6A F4 F5A 135(2) . .
C5 F4 F5A 52.5(7) . .
F5A F5 C5 60.2(12) . .
F5 F5A C5 87.4(18) . .
F5 F5A F4 139(2) . .
C5 F5A F4 55.0(6) . .
F4 F6A C5 63.8(17) . .
C4 O2 Cu1 124.2(2) . .
O4 Cu2 O4 179.998(1) . 2_777
O4 Cu2 O3 87.77(8) . 2_777
O4 Cu2 O3 92.23(8) 2_777 2_777
O4 Cu2 O3 92.23(8) . .
O4 Cu2 O3 87.77(8) 2_777 .
O3 Cu2 O3 179.999(1) 2_777 .
O4 Cu2 N3 85.08(8) . 2_777
O4 Cu2 N3 94.92(8) 2_777 2_777
O3 Cu2 N3 94.03(8) 2_777 2_777
O3 Cu2 N3 85.97(8) . 2_777
O4 Cu2 N3 94.92(8) . .
O4 Cu2 N3 85.08(8) 2_777 .
O3 Cu2 N3 85.97(8) 2_777 .
O3 Cu2 N3 94.03(8) . .
N3 Cu2 N3 179.998(1) 2_777 .
C7 O3 Cu2 123.68(19) . .
F8 C6 F7A 117.8(13) . .
F8 C6 F7 108.7(12) . .
F7A C6 F7 94.2(14) . .
F8 C6 F9 109.3(13) . .
F7A C6 F9 9(2) . .
F7 C6 F9 101.0(13) . .
F8 C6 F9A 14.5(14) . .
F7A C6 F9A 105.1(13) . .
F7 C6 F9A 118.7(12) . .
F9 C6 F9A 96.2(14) . .
F8 C6 F8A 92.8(12) . .
F7A C6 F8A 112.2(13) . .
F7 C6 F8A 19.4(14) . .
F9 C6 F8A 117.9(14) . .
F9A C6 F8A 105.0(12) . .
F8 C6 C7 113.3(10) . .
F7A C6 C7 109.5(9) . .
F7 C6 C7 111.9(8) . .
F9 C6 C7 112.0(9) . .
F9A C6 C7 114.8(10) . .
F8A C6 C7 110.2(10) . .
O3 C7 C8 127.5(3) . .
O3 C7 C6 114.2(3) . .
C8 C7 C6 118.3(3) . .
O3 C7 Cu2 34.90(13) . .
C8 C7 Cu2 92.93(19) . .
C6 C7 Cu2 148.7(2) . .
C9 C8 C7 121.8(3) . .
C9 C8 Cu2 60.55(16) . .
C7 C8 Cu2 61.62(16) . .
O4 C9 C8 128.3(3) . .
O4 C9 C10 112.5(3) . .
C8 C9 C10 119.2(3) . .
O4 C9 Cu2 33.81(13) . .
C8 C9 Cu2 94.58(19) . .
C10 C9 Cu2 146.2(2) . .
F10A C10 F11A 113.7(18) . .
F10A C10 F12A 106.0(15) . .
F11A C10 F12A 108.5(19) . .
F10A C10 F11 116.3(14) . .
F11A C10 F11 96.6(19) . .
F12A C10 F11 13(2) . .
F10A C10 F10 103.3(19) . .
F11A C10 F10 12(3) . .
F12A C10 F10 118.8(18) . .
F11 C10 F10 107.4(19) . .
F10A C10 F12 10.6(18) . .
F11A C10 F12 110.3(16) . .
F12A C10 F12 98.5(12) . .
F11 C10 F12 107.7(12) . .
F10 C10 F12 101.2(16) . .
F10A C10 C9 107.3(11) . .
F11A C10 C9 111.1(10) . .
F12A C10 C9 110.1(10) . .
F11 C10 C9 111.7(9) . .
F10 C10 C9 110.5(12) . .
F12 C10 C9 117.4(8) . .
C9 O4 Cu2 125.0(2) . .
N1 O01 Cu1 123.56(17) . .
O01 N1 C07 124.8(2) . .
O01 N1 C01 121.6(2) . .
C07 N1 C01 112.1(2) . .
O01 N1 Cu1 36.01(12) . .
C07 N1 Cu1 118.93(19) . .
C01 N1 Cu1 122.25(16) . .
N1 C01 C02 110.7(2) . .
N1 C01 C03 105.6(3) . .
C02 C01 C03 110.5(3) . .
N1 C01 C04 99.9(2) . .
C02 C01 C04 115.3(3) . .
C03 C01 C04 113.8(3) . .
N2 C04 C06 109.8(3) . .
N2 C04 C05 106.4(2) . .
C06 C04 C05 111.2(3) . .
N2 C04 C01 99.7(2) . .
C06 C04 C01 114.5(3) . .
C05 C04 C01 114.2(3) . .
O02 N2 C07 125.5(2) . .
O02 N2 C04 121.7(2) . .
C07 N2 C04 112.3(2) . .
N1 C07 N2 108.2(2) . .
N1 C07 C08 127.0(3) . .
N2 C07 C08 124.8(3) . .
C010 C08 C09 104.1(3) . .
C010 C08 C07 126.5(3) . .
C09 C08 C07 129.4(3) . .
N3 C09 C08 111.4(3) . .
C010 N4 N3 111.9(2) . .
C010 N4 C041 126.9(3) . .
N3 N4 C041 121.2(2) . .
C09 N3 N4 105.1(2) . .
C09 N3 Cu2 122.87(19) . .
N4 N3 Cu2 131.81(16) . .
N4 C041 C042 113.5(3) . .
C041 C042 C043 111.9(4) . .
C044 C043 C042 101.9(8) . .
N4 C010 C08 107.4(3) . .
C1S C2S C3S 114.1(5) . .
C4S C3S C2S 114.5(5) . .
C3S C4S C4S 114.5(6) . 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 1.984(2) .
Cu1 O1 1.984(2) 2_666
Cu1 O2 2.061(2) .
Cu1 O2 2.061(2) 2_666
Cu1 O01 2.194(2) 2_666
Cu1 O01 2.194(2) .
O1 C2 1.246(3) .
C1 F3A 1.233(18) .
C1 F2 1.293(14) .
C1 F1 1.280(14) .
C1 F2A 1.354(18) .
C1 F1A 1.401(19) .
C1 F3 1.383(15) .
C1 C2 1.514(4) .
C2 C3 1.392(4) .
C3 C4 1.387(5) .
C4 O2 1.246(4) .
C4 C5 1.521(5) .
C5 F5A 1.226(10) .
C5 F4 1.265(12) .
C5 F4A 1.309(14) .
C5 F6 1.276(12) .
C5 F6A 1.401(14) .
C5 F5 1.410(10) .
F4 F6A 0.761(16) .
F4 F5A 1.472(17) .
F5 F5A 0.756(17) .
Cu2 O4 1.9320(18) .
Cu2 O4 1.9321(18) 2_777
Cu2 O3 1.9729(19) 2_777
Cu2 O3 1.9730(19) .
Cu2 N3 2.501(2) 2_777
Cu2 N3 2.501(2) .
O3 C7 1.259(3) .
C6 F8 1.306(19) .
C6 F7A 1.305(17) .
C6 F7 1.310(18) .
C6 F9 1.304(16) .
C6 F9A 1.303(19) .
C6 F8A 1.34(2) .
C6 C7 1.521(5) .
C7 C8 1.402(4) .
C8 C9 1.374(4) .
C9 O4 1.257(3) .
C9 C10 1.530(4) .
C10 F10A 1.27(2) .
C10 F11A 1.29(2) .
C10 F12A 1.301(18) .
C10 F11 1.32(2) .
C10 F10 1.36(3) .
C10 F12 1.375(17) .
O01 N1 1.302(3) .
N1 C07 1.323(4) .
N1 C01 1.505(4) .
C01 C02 1.525(4) .
C01 C03 1.527(4) .
C01 C04 1.555(4) .
C04 N2 1.499(4) .
C04 C06 1.514(4) .
C04 C05 1.516(4) .
N2 O02 1.279(3) .
N2 C07 1.354(4) .
C07 C08 1.439(4) .
C08 C010 1.393(4) .
C08 C09 1.398(4) .
C09 N3 1.334(4) .
N4 C010 1.333(4) .
N4 N3 1.356(3) .
N4 C041 1.464(4) .
C041 C042 1.470(6) .
C042 C043 1.603(8) .
C043 C044 1.312(9) .
C1S C2S 1.516(7) .
C2S C3S 1.525(8) .
C3S C4S 1.497(8) .
C4S C4S 1.525(11) 2_676
