#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325644.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_4325644
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            'C29 H32 Cu F12 N4 O6'
_chemical_formula_weight         824.13
_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                99.498(5)
_cell_angle_beta                 112.087(5)
_cell_angle_gamma                96.549(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8439(8)
_cell_length_b                   13.5168(11)
_cell_length_c                   13.5540(11)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.33
_cell_volume                     1781.6(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_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            19712
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.4798
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       bulk
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.056
_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   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                4440
_reflns_number_total             8451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_49.cif
_cod_data_source_block           etet200
_cod_original_cell_volume        1781.6(2)
_cod_database_code               4325644
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 0.0000 0.03523(16) Uani 1 2 d S . .
O1 O 0.63019(19) 0.62657(14) 0.02658(15) 0.0443(5) Uani 1 1 d . . .
C1 C 0.7979(4) 0.7428(3) 0.0159(4) 0.0615(10) Uani 1 1 d . . .
F1 F 0.7150(14) 0.8034(11) -0.0129(15) 0.110(6) Uani 0.50 1 d P . .
F2 F 0.872(2) 0.7566(18) -0.0349(19) 0.099(6) Uani 0.50 1 d P . .
F3 F 0.876(2) 0.7750(15) 0.1191(16) 0.144(8) Uani 0.50 1 d P . .
F1A F 0.7173(15) 0.7965(12) -0.0425(13) 0.125(6) Uani 0.50 1 d P . .
F2A F 0.907(2) 0.7466(18) -0.010(2) 0.104(7) Uani 0.50 1 d P . .
F3A F 0.839(2) 0.7911(12) 0.1167(16) 0.093(5) Uani 0.50 1 d P . .
C2 C 0.7244(3) 0.6334(2) -0.0058(2) 0.0415(7) Uani 1 1 d . . .
C3 C 0.7670(3) 0.5551(2) -0.0563(2) 0.0473(8) Uani 1 1 d . . .
H3A H 0.8397 0.5714 -0.0774 0.057 Uiso 1 1 calc R . .
C4 C 0.7068(3) 0.4541(2) -0.0769(2) 0.0398(7) Uani 1 1 d . . .
C5 C 0.7582(4) 0.3728(3) -0.1358(4) 0.0600(9) Uani 1 1 d . . .
F4 F 0.8336(9) 0.4065(7) -0.1812(7) 0.078(3) Uani 0.50 1 d P . .
F5 F 0.6478(10) 0.3161(9) -0.2271(10) 0.088(3) Uani 0.50 1 d P . .
F6 F 0.8041(16) 0.3095(11) -0.0779(12) 0.102(5) Uani 0.50 1 d P . .
F4A F 0.8942(9) 0.4052(8) -0.1132(9) 0.119(4) Uani 0.50 1 d P . .
F5A F 0.6932(17) 0.3475(12) -0.2327(9) 0.181(8) Uani 0.50 1 d P . .
F6A F 0.7693(16) 0.2929(11) -0.0954(14) 0.094(5) Uani 0.50 1 d P . .
O2 O 0.61191(19) 0.41744(14) -0.05411(14) 0.0416(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 0.5000 0.04385(17) Uani 1 2 d S . .
O3 O 1.15208(18) 0.94049(14) 0.49588(16) 0.0439(5) Uani 1 1 d . . .
C6 C 1.3032(4) 0.8708(3) 0.4348(4) 0.0605(10) Uani 1 1 d . . .
F7 F 1.260(2) 0.7793(13) 0.424(2) 0.112(7) Uani 0.50 1 d P . .
F8 F 1.3632(18) 0.8716(11) 0.3680(16) 0.082(3) Uani 0.50 1 d P . .
F9 F 1.3976(13) 0.9074(11) 0.5318(11) 0.122(5) Uani 0.50 1 d P . .
F7A F 1.275(2) 0.7785(15) 0.454(2) 0.095(5) Uani 0.50 1 d P . .
F8A F 1.3320(19) 0.8597(13) 0.3462(17) 0.125(7) Uani 0.50 1 d P . .
F9A F 1.4139(13) 0.9208(9) 0.5177(13) 0.119(6) Uani 0.50 1 d P . .
C7 C 1.1854(3) 0.9287(2) 0.4156(3) 0.0434(8) Uani 1 1 d . . .
C8 C 1.1301(3) 0.9596(2) 0.3202(3) 0.0505(8) Uani 1 1 d . . .
H8A H 1.1617 0.9408 0.2645 0.061 Uiso 1 1 calc R . .
C9 C 1.0293(3) 1.0173(2) 0.3017(2) 0.0462(8) Uani 1 1 d . . .
C10 C 0.9806(5) 1.0540(3) 0.1954(3) 0.0657(10) Uani 1 1 d . . .
F10 F 0.9911(19) 0.9919(11) 0.1145(12) 0.092(4) Uani 0.50 1 d P . .
F11 F 1.059(3) 1.1460(13) 0.2101(19) 0.114(6) Uani 0.50 1 d P . .
F12 F 0.8552(16) 1.0764(9) 0.1616(12) 0.124(5) Uani 0.50 1 d P . .
F10A F 1.0245(18) 1.0142(11) 0.1244(14) 0.125(6) Uani 0.50 1 d P . .
F11A F 1.011(2) 1.1475(10) 0.2079(18) 0.103(7) Uani 0.50 1 d P . .
F12A F 0.8472(14) 1.0264(8) 0.1501(10) 0.100(3) Uani 0.50 1 d P . .
O4 O 0.9731(2) 1.04661(14) 0.36403(16) 0.0465(5) Uani 1 1 d . . .
O01 O 0.59014(19) 0.48678(14) 0.17671(16) 0.0472(5) Uani 1 1 d . . .
N1 N 0.7149(2) 0.47909(17) 0.22963(19) 0.0411(6) Uani 1 1 d . . .
C01 C 0.7548(3) 0.3787(2) 0.2494(2) 0.0441(7) Uani 1 1 d . . .
C02 C 0.7094(4) 0.3560(3) 0.3398(3) 0.0660(10) Uani 1 1 d . . .
H02A H 0.6102 0.3382 0.3099 0.099 Uiso 1 1 calc R . .
H02B H 0.7413 0.4167 0.4000 0.099 Uiso 1 1 calc R . .
H02C H 0.7480 0.2988 0.3669 0.099 Uiso 1 1 calc R . .
C03 C 0.6807(3) 0.2940(2) 0.1457(2) 0.0586(9) Uani 1 1 d . . .
H03A H 0.7097 0.3088 0.0885 0.088 Uiso 1 1 calc R . .
H03B H 0.5827 0.2906 0.1208 0.088 Uiso 1 1 calc R . .
H03C H 0.7024 0.2284 0.1615 0.088 Uiso 1 1 calc R . .
C04 C 0.9093(3) 0.4079(2) 0.2871(2) 0.0422(7) Uani 1 1 d . . .
C05 C 0.9929(3) 0.3584(2) 0.3762(2) 0.0578(9) Uani 1 1 d . . .
H05A H 1.0895 0.3813 0.3948 0.087 Uiso 1 1 calc R . .
H05B H 0.9690 0.2838 0.3502 0.087 Uiso 1 1 calc R . .
H05C H 0.9740 0.3780 0.4413 0.087 Uiso 1 1 calc R . .
C06 C 0.9571(3) 0.3966(2) 0.1937(2) 0.0509(8) Uani 1 1 d . . .
H06A H 1.0562 0.4164 0.2238 0.076 Uiso 1 1 calc R . .
H06B H 0.9164 0.4409 0.1450 0.076 Uiso 1 1 calc R . .
H06C H 0.9294 0.3253 0.1525 0.076 Uiso 1 1 calc R . .
N2 N 0.9321(2) 0.52073(17) 0.33193(18) 0.0400(6) Uani 1 1 d . . .
O02 O 1.0496(2) 0.57470(15) 0.38972(16) 0.0507(5) Uani 1 1 d . . .
C07 C 0.8173(3) 0.5582(2) 0.2904(2) 0.0376(7) Uani 1 1 d . . .
C08 C 0.8065(3) 0.6631(2) 0.3108(2) 0.0362(7) Uani 1 1 d . . .
C09 C 0.9081(3) 0.7479(2) 0.3794(2) 0.0400(7) Uani 1 1 d . . .
H09A H 0.9999 0.7441 0.4195 0.048 Uiso 1 1 calc R . .
N3 N 0.8599(2) 0.83373(17) 0.38114(19) 0.0428(6) Uani 1 1 d . . .
N4 N 0.7265(2) 0.80506(18) 0.31239(19) 0.0471(7) Uani 1 1 d . . .
C041 C 0.6405(3) 0.8815(2) 0.2920(3) 0.0642(10) Uani 1 1 d . B .
H04A H 0.5751 0.8711 0.3260 0.077 Uiso 1 1 calc R . .
H04B H 0.6981 0.9501 0.3285 0.077 Uiso 1 1 calc R . .
C042 C 0.5664(5) 0.8797(3) 0.1789(4) 0.1033(16) Uani 1 1 d . . .
H04C H 0.5202 0.8088 0.1383 0.124 Uiso 1 1 calc R A 1
H04W H 0.6294 0.9043 0.1471 0.124 Uiso 1 1 calc R A 1
C43A C 0.446(3) 0.9583(18) 0.1671(19) 0.170(11) Uani 0.50 1 d P B 1
H43A H 0.3695 0.9381 0.0944 0.204 Uiso 0.50 1 calc PR B 1
H43B H 0.4111 0.9585 0.2249 0.204 Uiso 0.50 1 calc PR B 1
C44A C 0.5131(19) 1.0369(9) 0.1789(12) 0.135(5) Uani 0.50 1 d P B 1
H44A H 0.4597 1.0908 0.1784 0.202 Uiso 0.50 1 calc PR B 1
H44B H 0.5438 1.0343 0.1193 0.202 Uiso 0.50 1 calc PR B 1
H44C H 0.5919 1.0516 0.2490 0.202 Uiso 0.50 1 calc PR B 1
C43B C 0.485(3) 0.9614(18) 0.162(2) 0.153(12) Uani 0.50 1 d P B 2
H43C H 0.4682 0.9793 0.2289 0.183 Uiso 0.50 1 calc PR B 2
H43U H 0.5469 1.0216 0.1624 0.183 Uiso 0.50 1 calc PR B 2
C44B C 0.3754(16) 0.9565(11) 0.0844(13) 0.180(7) Uani 0.50 1 d P B 2
H44D H 0.3464 1.0224 0.0917 0.269 Uiso 0.50 1 calc PR B 2
H44E H 0.3067 0.9031 0.0850 0.269 Uiso 0.50 1 calc PR B 2
H44F H 0.3864 0.9402 0.0154 0.269 Uiso 0.50 1 calc PR B 2
C010 C 0.6915(3) 0.7049(2) 0.2701(2) 0.0459(8) Uani 1 1 d . . .
H01A H 0.6035 0.6685 0.2209 0.055 Uiso 1 1 calc R . .
C1S C 0.3424(5) 0.2401(4) 0.4606(5) 0.152(2) Uani 1 1 d . . .
H1SA H 0.3032 0.1673 0.4295 0.228 Uiso 1 1 calc R . .
H1SB H 0.2749 0.2755 0.4751 0.228 Uiso 1 1 calc R . .
H1SC H 0.4221 0.2483 0.5290 0.228 Uiso 1 1 calc R . .
C2S C 0.3806(6) 0.2814(6) 0.3875(6) 0.188(4) Uani 1 1 d . . .
H2SA H 0.3019 0.2750 0.3177 0.225 Uiso 1 1 calc R . .
H2SB H 0.4506 0.2482 0.3727 0.225 Uiso 1 1 calc R . .
C3S C 0.4408(5) 0.3996(4) 0.4513(4) 0.0922(14) Uani 1 1 d . . .
C4S C 0.3924(6) 0.4701(5) 0.4056(4) 0.140(2) Uani 1 1 d . . .
H4SA H 0.3156 0.4517 0.3378 0.168 Uiso 1 1 calc R . .
C5S C 0.5524(7) 0.4301(5) 0.5489(5) 0.165(3) Uani 1 1 d . . .
H5SA H 0.5916 0.3799 0.5852 0.198 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'
Cu Cu 0.3201 1.2651 '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'
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_665 .
O1 Cu1 O2 89.72(8) 2_665 .
O1 Cu1 O2 90.28(8) . .
O1 Cu1 O2 90.28(8) 2_665 2_665
O1 Cu1 O2 89.72(8) . 2_665
O2 Cu1 O2 179.999(1) . 2_665
O1 Cu1 O01 86.24(7) 2_665 .
O1 Cu1 O01 93.76(7) . .
O2 Cu1 O01 97.96(7) . .
O2 Cu1 O01 82.04(7) 2_665 .
O1 Cu1 O01 93.76(7) 2_665 2_665
O1 Cu1 O01 86.24(7) . 2_665
O2 Cu1 O01 82.03(7) . 2_665
O2 Cu1 O01 97.97(7) 2_665 2_665
O01 Cu1 O01 179.998(2) . 2_665
C2 O1 Cu1 125.49(18) . .
F2 C1 F1 103.3(14) . .
F2 C1 F3 106.3(15) . .
F1 C1 F3 109.2(12) . .
F2 C1 F3A 119.3(13) . .
F1 C1 F3A 89.6(13) . .
F3 C1 F3A 20.8(17) . .
F2 C1 F1A 88.4(15) . .
F1 C1 F1A 18.0(13) . .
F3 C1 F1A 124.0(13) . .
F3A C1 F1A 105.9(12) . .
F2 C1 F2A 19(2) . .
F1 C1 F2A 120.5(13) . .
F3 C1 F2A 91.3(14) . .
F3A C1 F2A 108.0(14) . .
F1A C1 F2A 107.0(13) . .
F2 C1 C2 116.0(10) . .
F1 C1 C2 111.9(8) . .
F3 C1 C2 109.8(10) . .
F3A C1 C2 112.8(8) . .
F1A C1 C2 111.0(8) . .
F2A C1 C2 111.9(11) . .
O1 C2 C3 128.0(3) . .
O1 C2 C1 113.5(3) . .
C3 C2 C1 118.5(3) . .
C4 C3 C2 121.7(3) . .
O2 C4 C3 128.6(3) . .
O2 C4 C5 113.2(3) . .
C3 C4 C5 118.2(3) . .
F5A C5 F6 122.7(11) . .
F5A C5 F4 73.0(9) . .
F6 C5 F4 114.8(9) . .
F5A C5 F6A 109.5(11) . .
F6 C5 F6A 17.1(12) . .
F4 C5 F6A 124.2(9) . .
F5A C5 F4A 110.3(9) . .
F6 C5 F4A 83.1(9) . .
F4 C5 F4A 39.7(4) . .
F6A C5 F4A 98.1(8) . .
F5A C5 F5 27.9(11) . .
F6 C5 F5 105.6(9) . .
F4 C5 F5 100.2(7) . .
F6A C5 F5 89.3(9) . .
F4A C5 F5 134.1(6) . .
F5A C5 C4 114.0(7) . .
F6 C5 C4 111.8(8) . .
F4 C5 C4 115.5(5) . .
F6A C5 C4 113.3(8) . .
F4A C5 C4 110.6(5) . .
F5 C5 C4 107.5(6) . .
F4A F4 C5 76.5(10) . .
F4A F4 F5A 124.0(14) . .
C5 F4 F5A 50.9(6) . .
F5A F5 C5 60.0(17) . .
C5 F6 F4A 51.3(6) . .
F4 F4A C5 63.7(9) . .
F4 F4A F6 102.0(13) . .
C5 F4A F6 45.7(6) . .
F5 F5A C5 92(2) . .
F5 F5A F4 146(3) . .
C5 F5A F4 56.0(7) . .
C4 O2 Cu1 124.44(18) . .
O3 Cu2 O3 179.999(1) 2_776 .
O3 Cu2 O4 91.99(8) 2_776 2_776
O3 Cu2 O4 88.01(8) . 2_776
O3 Cu2 O4 88.01(8) 2_776 .
O3 Cu2 O4 91.99(8) . .
O4 Cu2 O4 180.0 2_776 .
O3 Cu2 N3 94.90(8) 2_776 .
O3 Cu2 N3 85.10(8) . .
O4 Cu2 N3 93.34(8) 2_776 .
O4 Cu2 N3 86.66(8) . .
O3 Cu2 N3 85.10(8) 2_776 2_776
O3 Cu2 N3 94.90(8) . 2_776
O4 Cu2 N3 86.66(8) 2_776 2_776
O4 Cu2 N3 93.34(8) . 2_776
N3 Cu2 N3 180.0 . 2_776
C7 O3 Cu2 124.7(2) . .
F7 C6 F9 110.0(15) . .
F7 C6 F8 104.1(12) . .
F9 C6 F8 105.8(12) . .
F7 C6 F9A 121.6(14) . .
F9 C6 F9A 15.9(14) . .
F8 C6 F9A 91.6(12) . .
F7 C6 F8A 96.3(13) . .
F9 C6 F8A 121.0(12) . .
F8 C6 F8A 15.3(17) . .
F9A C6 F8A 106.8(12) . .
F7 C6 F7A 17(2) . .
F9 C6 F7A 93.9(14) . .
F8 C6 F7A 114.1(11) . .
F9A C6 F7A 106.7(14) . .
F8A C6 F7A 109.4(12) . .
F7 C6 C7 109.3(9) . .
F9 C6 C7 110.6(7) . .
F8 C6 C7 116.8(8) . .
F9A C6 C7 112.4(6) . .
F8A C6 C7 108.5(9) . .
F7A C6 C7 112.9(9) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 111.6(3) . .
C8 C7 C6 120.1(3) . .
C7 C8 C9 122.2(3) . .
O4 C9 C8 127.7(3) . .
O4 C9 C10 114.0(3) . .
C8 C9 C10 118.2(3) . .
F11A C10 F10A 105.5(13) . .
F11A C10 F12A 108.8(13) . .
F10A C10 F12A 106.7(11) . .
F11A C10 F10 120.0(12) . .
F10A C10 F10 17.9(14) . .
F12A C10 F10 91.1(10) . .
F11A C10 F12 80.7(13) . .
F10A C10 F12 119.9(11) . .
F12A C10 F12 28.5(7) . .
F10 C10 F12 109.4(11) . .
F11A C10 F11 22.2(19) . .
F10A C10 F11 89.3(12) . .
F12A C10 F11 129.2(11) . .
F10 C10 F11 106.2(12) . .
F12 C10 F11 102.0(12) . .
F11A C10 C9 113.9(11) . .
F10A C10 C9 114.8(9) . .
F12A C10 C9 106.7(6) . .
F10 C10 C9 112.8(9) . .
F12 C10 C9 116.1(6) . .
F11 C10 C9 109.2(11) . .
F11A F11 C10 65(3) . .
F12A F12 C10 73(2) . .
F12A F12 F11A 119(3) . .
C10 F12 F11A 46.7(8) . .
F11 F11A C10 93(3) . .
F11 F11A F12 142(4) . .
C10 F11A F12 52.6(9) . .
F12 F12A C10 78(2) . .
C9 O4 Cu2 123.6(2) . .
N1 O01 Cu1 124.77(16) . .
O01 N1 C07 125.0(2) . .
O01 N1 C01 122.3(2) . .
C07 N1 C01 111.5(2) . .
N1 C01 C03 110.5(2) . .
N1 C01 C04 100.2(2) . .
C03 C01 C04 116.1(2) . .
N1 C01 C02 105.2(2) . .
C03 C01 C02 109.7(3) . .
C04 C01 C02 114.1(2) . .
N2 C04 C05 109.4(2) . .
N2 C04 C06 105.9(2) . .
C05 C04 C06 110.5(2) . .
N2 C04 C01 100.6(2) . .
C05 C04 C01 115.4(2) . .
C06 C04 C01 114.1(2) . .
O02 N2 C07 125.1(2) . .
O02 N2 C04 122.5(2) . .
C07 N2 C04 111.7(2) . .
N1 C07 N2 108.1(2) . .
N1 C07 C08 126.1(3) . .
N2 C07 C08 125.8(3) . .
C010 C08 C09 103.8(2) . .
C010 C08 C07 127.8(3) . .
C09 C08 C07 128.4(3) . .
N3 C09 C08 111.6(3) . .
C09 N3 N4 104.9(2) . .
C09 N3 Cu2 122.59(19) . .
N4 N3 Cu2 132.44(16) . .
C010 N4 N3 112.0(2) . .
C010 N4 C041 127.8(3) . .
N3 N4 C041 120.2(2) . .
C042 C041 N4 114.8(3) . .
C041 C042 C43B 113.1(10) . .
C041 C042 C43A 109.3(8) . .
C43B C042 C43A 13.0(17) . .
C44A C43A C042 100(2) . .
C44B C43B C042 127(2) . .
N4 C010 C08 107.7(2) . .
C1S C2S C3S 102.4(6) . .
C4S C3S C5S 116.9(5) . .
C4S C3S C2S 119.6(6) . .
C5S C3S C2S 123.2(5) . .
C3S C4S C5S 121.7(5) . 2_666
C4S C5S C3S 121.4(5) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9781(19) 2_665
Cu1 O1 1.9781(19) .
Cu1 O2 1.9910(18) .
Cu1 O2 1.9910(18) 2_665
Cu1 O01 2.268(2) .
Cu1 O01 2.268(2) 2_665
O1 C2 1.254(3) .
C1 F2 1.261(18) .
C1 F1 1.280(13) .
C1 F3 1.30(2) .
C1 F3A 1.293(17) .
C1 F1A 1.315(13) .
C1 F2A 1.35(2) .
C1 C2 1.524(4) .
C2 C3 1.383(4) .
C3 C4 1.379(4) .
C4 O2 1.254(3) .
C4 C5 1.529(4) .
C5 F5A 1.199(11) .
C5 F6 1.274(13) .
C5 F4 1.281(9) .
C5 F6A 1.287(14) .
C5 F4A 1.389(10) .
C5 F5 1.384(11) .
F4 F4A 0.913(10) .
F4 F5A 1.477(17) .
F5 F5A 0.65(2) .
F6 F4A 1.768(18) .
Cu2 O3 1.9305(18) 2_776
Cu2 O3 1.9305(18) .
Cu2 O4 1.9746(19) 2_776
Cu2 O4 1.9747(19) .
Cu2 N3 2.478(2) .
Cu2 N3 2.478(2) 2_776
O3 C7 1.262(3) .
C6 F7 1.23(2) .
C6 F9 1.296(12) .
C6 F8 1.300(14) .
C6 F9A 1.308(13) .
C6 F8A 1.340(17) .
C6 F7A 1.34(2) .
C6 C7 1.535(4) .
C7 C8 1.363(4) .
C8 C9 1.386(4) .
C9 O4 1.254(3) .
C9 C10 1.524(4) .
C10 F11A 1.235(15) .
C10 F10A 1.295(15) .
C10 F12A 1.319(14) .
C10 F10 1.317(15) .
C10 F12 1.350(14) .
C10 F11 1.37(2) .
F11 F11A 0.52(5) .
F12 F12A 0.657(17) .
F12 F11A 1.68(3) .
O01 N1 1.297(3) .
N1 C07 1.343(3) .
N1 C01 1.505(3) .
C01 C03 1.529(4) .
C01 C04 1.537(4) .
C01 C02 1.544(4) .
C04 N2 1.501(3) .
C04 C05 1.520(4) .
C04 C06 1.530(4) .
N2 O02 1.272(3) .
N2 C07 1.354(3) .
C07 C08 1.426(4) .
C08 C010 1.387(4) .
C08 C09 1.408(3) .
C09 N3 1.326(3) .
N3 N4 1.360(3) .
N4 C010 1.330(3) .
N4 C041 1.461(3) .
C041 C042 1.432(5) .
C042 C43B 1.483(11) .
C042 C43A 1.75(3) .
C43A C44A 1.17(2) .
C43B C44B 1.24(2) .
C1S C2S 1.378(7) .
C2S C3S 1.616(8) .
C3S C4S 1.277(6) .
C3S C5S 1.373(6) .
C4S C5S 1.350(7) 2_666
C5S C4S 1.350(7) 2_666
