#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325598.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_4325598
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            'C27 H28 Cu F12 N4 O6'
_chemical_formula_weight         796.07
_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                101.557(2)
_cell_angle_beta                 102.287(2)
_cell_angle_gamma                101.833(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8525(14)
_cell_length_b                   13.0977(18)
_cell_length_c                   14.578(2)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      18.66
_cell_measurement_theta_min      2.19
_cell_volume                     1739.5(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      240(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_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  0.1109
_diffrn_reflns_av_sigmaI/netI    0.1971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20277
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             806
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.0539
_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)+(0.0146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2880
_reflns_number_total             8752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_03.cif
_cod_data_source_block           phh240
_cod_database_code               4325598
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 0.0606(2) Uani 1 2 d S
O1 O 0.6428(3) -0.3622(2) 0.52624(18) 0.0685(8) Uani 1 1 d .
C1 C 0.8349(10) -0.2329(5) 0.5146(8) 0.1019(19) Uani 1 1 d .
F1 F 0.749(2) -0.1673(14) 0.5157(15) 0.114(6) Uani 0.50 1 d P
F2 F 0.919(3) -0.205(2) 0.602(3) 0.152(14) Uani 0.50 1 d P
F3 F 0.917(3) -0.216(2) 0.458(2) 0.195(13) Uani 0.50 1 d P
F1A F 0.879(3) -0.1888(17) 0.609(3) 0.161(15) Uani 0.50 1 d P
F2A F 0.9498(17) -0.2213(19) 0.485(2) 0.140(9) Uani 0.50 1 d P
F3A F 0.765(3) -0.1781(18) 0.4682(19) 0.158(8) Uani 0.50 1 d P
C2 C 0.7495(5) -0.3498(4) 0.4931(3) 0.0721(13) Uani 1 1 d .
C3 C 0.7973(5) -0.4275(4) 0.4415(3) 0.0836(14) Uani 1 1 d .
H3A H 0.8767 -0.4070 0.4180 0.100 Uiso 1 1 calc R
C4 C 0.7298(5) -0.5366(4) 0.4232(3) 0.0720(13) Uani 1 1 d .
C5 C 0.7877(11) -0.6195(8) 0.3644(9) 0.113(3) Uani 1 1 d .
F4 F 0.893(3) -0.5840(17) 0.351(2) 0.184(12) Uani 0.50 1 d P
F5 F 0.830(3) -0.682(2) 0.432(2) 0.138(7) Uani 0.50 1 d P
F6 F 0.6990(18) -0.6834(14) 0.2933(14) 0.147(8) Uani 0.50 1 d P
F4A F 0.943(3) -0.5760(17) 0.3674(17) 0.132(5) Uani 0.50 1 d P
F5A F 0.781(4) -0.705(3) 0.3838(19) 0.156(11) Uani 0.50 1 d P
F6A F 0.734(3) -0.634(2) 0.2713(15) 0.240(15) Uani 0.50 1 d P
O2 O 0.6216(3) -0.5799(2) 0.44619(19) 0.0698(8) Uani 1 1 d .
Cu2 Cu 1.0000 0.0000 1.0000 0.0571(2) Uani 1 2 d S
O3 O 0.8408(3) 0.06844(18) 0.99794(17) 0.0594(7) Uani 1 1 d .
C6 C 0.6662(7) 0.1419(6) 1.0455(5) 0.0837(16) Uani 1 1 d .
F7 F 0.5842(19) 0.108(2) 0.9555(17) 0.127(8) Uani 0.50 1 d P
F8 F 0.560(2) 0.139(2) 1.1019(15) 0.106(3) Uani 0.50 1 d P
F9 F 0.734(3) 0.252(2) 1.063(2) 0.099(4) Uani 0.50 1 d P
F7A F 0.608(2) 0.141(2) 0.9584(15) 0.118(7) Uani 0.50 1 d P
F8A F 0.586(3) 0.123(2) 1.089(2) 0.155(7) Uani 0.50 1 d P
F9A F 0.739(4) 0.232(2) 1.086(3) 0.138(8) Uani 0.50 1 d P
C7 C 0.7701(4) 0.0718(3) 1.0592(3) 0.0611(11) Uani 1 1 d .
C8 C 0.7761(5) 0.0196(4) 1.1326(3) 0.0798(13) Uani 1 1 d .
H8A H 0.7160 0.0286 1.1733 0.096 Uiso 1 1 calc R
C9 C 0.8677(5) -0.0454(3) 1.1480(3) 0.0677(12) Uani 1 1 d .
C10 C 0.8639(12) -0.1017(8) 1.2308(6) 0.0992(18) Uani 1 1 d .
F10 F 0.989(3) -0.110(3) 1.272(2) 0.161(13) Uani 0.50 1 d P
F11 F 0.785(4) -0.188(2) 1.2067(18) 0.252(16) Uani 0.50 1 d P
F12 F 0.838(4) -0.0410(19) 1.3074(13) 0.158(6) Uani 0.50 1 d P
F10A F 0.7381(19) -0.111(2) 1.2544(17) 0.135(5) Uani 0.50 1 d P
F11A F 0.856(3) -0.2034(15) 1.1985(16) 0.130(7) Uani 0.50 1 d P
F12A F 0.970(4) -0.060(3) 1.3024(14) 0.194(13) Uani 0.50 1 d P
O4 O 0.9568(3) -0.06674(19) 1.10383(18) 0.0619(7) Uani 1 1 d .
O01 O 0.5632(3) -0.51197(19) 0.66113(18) 0.0751(8) Uani 1 1 d .
N1 N 0.6702(4) -0.5282(2) 0.7192(2) 0.0597(9) Uani 1 1 d .
C01 C 0.6738(5) -0.6395(3) 0.7270(3) 0.0659(11) Uani 1 1 d .
C02 C 0.5582(5) -0.6755(3) 0.7762(3) 0.1046(16) Uani 1 1 d .
H02A H 0.4652 -0.6876 0.7326 0.157 Uiso 1 1 calc R
H02B H 0.5686 -0.6205 0.8337 0.157 Uiso 1 1 calc R
H02C H 0.5675 -0.7411 0.7936 0.157 Uiso 1 1 calc R
C03 C 0.6389(5) -0.7148(3) 0.6273(3) 0.1080(18) Uani 1 1 d .
H03A H 0.7119 -0.6926 0.5958 0.162 Uiso 1 1 calc R
H03B H 0.5474 -0.7127 0.5896 0.162 Uiso 1 1 calc R
H03C H 0.6352 -0.7869 0.6332 0.162 Uiso 1 1 calc R
C04 C 0.8297(5) -0.6182(3) 0.7910(3) 0.0735(12) Uani 1 1 d .
C05 C 0.9380(5) -0.6294(4) 0.7280(4) 0.130(2) Uani 1 1 d .
H05A H 1.0331 -0.6149 0.7696 0.194 Uiso 1 1 calc R
H05B H 0.9363 -0.5787 0.6887 0.194 Uiso 1 1 calc R
H05C H 0.9112 -0.7013 0.6868 0.194 Uiso 1 1 calc R
C06 C 0.8500(6) -0.6782(3) 0.8674(3) 0.125(2) Uani 1 1 d .
H06A H 0.7824 -0.6697 0.9052 0.188 Uiso 1 1 calc R
H06B H 0.9461 -0.6503 0.9089 0.188 Uiso 1 1 calc R
H06C H 0.8347 -0.7534 0.8374 0.188 Uiso 1 1 calc R
N2 N 0.8604(4) -0.5004(3) 0.8359(3) 0.0789(11) Uani 1 1 d .
O02 O 0.9736(4) -0.4511(2) 0.9036(2) 0.1240(14) Uani 1 1 d .
C07 C 0.7712(4) -0.4526(3) 0.7885(3) 0.0584(11) Uani 1 1 d .
C08 C 0.7807(4) -0.3402(3) 0.8087(3) 0.0588(11) Uani 1 1 d .
C09 C 0.8812(4) -0.2575(3) 0.8829(3) 0.0701(12) Uani 1 1 d .
H09A H 0.9554 -0.2687 0.9280 0.084 Uiso 1 1 calc R
N3 N 0.8586(4) -0.1619(2) 0.8817(2) 0.0687(9) Uani 1 1 d .
N4 N 0.7446(4) -0.1816(2) 0.8038(2) 0.0654(9) Uani 1 1 d .
C041 C 0.6984(5) -0.0898(3) 0.7755(3) 0.0971(16) Uani 1 1 d .
H04A H 0.6825 -0.0451 0.8318 0.117 Uiso 1 1 calc R
H04Z H 0.7767 -0.0467 0.7580 0.117 Uiso 1 1 calc R
C042 C 0.5724(6) -0.1154(3) 0.6975(3) 0.0974(16) Uani 1 1 d .
H04B H 0.4935 -0.1582 0.7146 0.117 Uiso 1 1 calc R
H04C H 0.5879 -0.1595 0.6407 0.117 Uiso 1 1 calc R
C043 C 0.5292(6) -0.0193(4) 0.6713(4) 0.1110(18) Uani 1 1 d .
H04D H 0.5175 0.0261 0.7289 0.133 Uiso 1 1 calc R
H04E H 0.6070 0.0220 0.6521 0.133 Uiso 1 1 calc R
C044 C 0.3973(7) -0.0441(4) 0.5937(4) 0.141(2) Uani 1 1 d .
H04F H 0.3783 0.0218 0.5819 0.211 Uiso 1 1 calc R
H04G H 0.3185 -0.0831 0.6125 0.211 Uiso 1 1 calc R
H04H H 0.4082 -0.0873 0.5355 0.211 Uiso 1 1 calc R
C010 C 0.6954(4) -0.2867(3) 0.7600(3) 0.0652(12) Uani 1 1 d .
H01A H 0.6171 -0.3182 0.7060 0.078 Uiso 1 1 calc R
C1S C 0.3708(14) 0.4345(11) 0.9893(10) 0.145(3) Uani 1 1 d .
H1SA H 0.2806 0.3894 0.9811 0.174 Uiso 1 1 calc R
C2S C 0.485(2) 0.4178(8) 1.0427(9) 0.143(3) Uani 1 1 d .
H2SA H 0.4757 0.3613 1.0726 0.172 Uiso 1 1 calc R
C3S C 0.6169(17) 0.4823(15) 1.0544(6) 0.145(3) Uani 1 1 d .
H3SA H 0.6982 0.4702 1.0918 0.174 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
O2 Cu1 O2 179.998(1) 2_646 .
O2 Cu1 O1 92.19(11) 2_646 2_646
O2 Cu1 O1 87.81(11) . 2_646
O2 Cu1 O1 87.81(11) 2_646 .
O2 Cu1 O1 92.19(11) . .
O1 Cu1 O1 180.0 2_646 .
O2 Cu1 O01 100.01(10) 2_646 2_646
O2 Cu1 O01 79.99(10) . 2_646
O1 Cu1 O01 93.56(10) 2_646 2_646
O1 Cu1 O01 86.44(10) . 2_646
O2 Cu1 O01 79.99(10) 2_646 .
O2 Cu1 O01 100.01(10) . .
O1 Cu1 O01 86.44(10) 2_646 .
O1 Cu1 O01 93.56(10) . .
O01 Cu1 O01 180.00(11) 2_646 .
C2 O1 Cu1 124.3(3) . .
F2A C1 F3A 102.0(17) . .
F2A C1 F3 22(3) . .
F3A C1 F3 82.6(19) . .
F2A C1 F2 87(2) . .
F3A C1 F2 130.2(17) . .
F3 C1 F2 106(2) . .
F2A C1 F1A 105.2(18) . .
F3A C1 F1A 112.6(18) . .
F3 C1 F1A 122.1(18) . .
F2 C1 F1A 22(2) . .
F2A C1 F1 126.7(16) . .
F3A C1 F1 32.8(12) . .
F3 C1 F1 111.6(19) . .
F2 C1 F1 105.2(17) . .
F1A C1 F1 83.9(17) . .
F2A C1 C2 113.9(13) . .
F3A C1 C2 111.9(12) . .
F3 C1 C2 113.8(14) . .
F2 C1 C2 108.5(14) . .
F1A C1 C2 110.8(12) . .
F1 C1 C2 110.8(10) . .
F3A F1 C1 70(3) . .
F3A F1 F1A 113(5) . .
C1 F1 F1A 47.8(15) . .
F1A F2 C1 81(7) . .
F1A F2 F2A 119(9) . .
C1 F2 F2A 46.5(15) . .
C1 F3 F3A 48.4(12) . .
F2 F1A C1 77(8) . .
F2 F1A F1 122(9) . .
C1 F1A F1 48.3(13) . .
C1 F2A F2 46.9(14) . .
F1 F3A C1 77(4) . .
F1 F3A F3 120(5) . .
C1 F3A F3 49.0(15) . .
O1 C2 C3 127.8(4) . .
O1 C2 C1 114.3(5) . .
C3 C2 C1 117.9(5) . .
C2 C3 C4 121.4(4) . .
O2 C4 C3 129.1(4) . .
O2 C4 C5 111.9(5) . .
C3 C4 C5 119.0(5) . .
F4 C5 F5A 113(2) . .
F4 C5 F6 115.1(19) . .
F5A C5 F6 76.5(16) . .
F4 C5 F6A 86(2) . .
F5A C5 F6A 110.1(18) . .
F6 C5 F6A 37.8(14) . .
F4 C5 F5 102(3) . .
F5A C5 F5 29.8(17) . .
F6 C5 F5 106.3(19) . .
F6A C5 F5 138.7(17) . .
F4 C5 F4A 12(3) . .
F5A C5 F4A 105(2) . .
F6 C5 F4A 123.6(15) . .
F6A C5 F4A 97.3(18) . .
F5 C5 F4A 90.4(17) . .
F4 C5 C4 113.4(13) . .
F5A C5 C4 118.4(17) . .
F6 C5 C4 115.3(11) . .
F6A C5 C4 111.1(13) . .
F5 C5 C4 103.0(15) . .
F4A C5 C4 112.3(11) . .
C5 F4 F6A 51.7(14) . .
F5A F5 C5 55(5) . .
F6A F6 C5 76(2) . .
F6A F6 F5A 121(3) . .
C5 F6 F5A 50.9(12) . .
F5 F5A C5 95(6) . .
F5 F5A F6 147(7) . .
C5 F5A F6 52.6(15) . .
F6 F6A C5 66(2) . .
F6 F6A F4 101(3) . .
C5 F6A F4 42.4(13) . .
C4 O2 Cu1 123.2(3) . .
O3 Cu2 O3 179.999(1) 2_757 .
O3 Cu2 O4 87.94(11) 2_757 .
O3 Cu2 O4 92.06(11) . .
O3 Cu2 O4 92.06(11) 2_757 2_757
O3 Cu2 O4 87.94(11) . 2_757
O4 Cu2 O4 179.999(1) . 2_757
O3 Cu2 N3 94.62(11) 2_757 2_757
O3 Cu2 N3 85.38(11) . 2_757
O4 Cu2 N3 90.41(10) . 2_757
O4 Cu2 N3 89.59(10) 2_757 2_757
O3 Cu2 N3 85.38(11) 2_757 .
O3 Cu2 N3 94.62(11) . .
O4 Cu2 N3 89.58(10) . .
O4 Cu2 N3 90.42(10) 2_757 .
N3 Cu2 N3 180.0 2_757 .
C7 O3 Cu2 124.6(3) . .
F8A C6 F9A 106(2) . .
F8A C6 F7 102.2(19) . .
F9A C6 F7 127.1(18) . .
F8A C6 F7A 113.7(19) . .
F9A C6 F7A 107.8(19) . .
F7 C6 F7A 19(2) . .
F8A C6 F9 115.1(18) . .
F9A C6 F9 19(2) . .
F7 C6 F9 108.5(16) . .
F7A C6 F9 89.1(18) . .
F8A C6 F8 11(2) . .
F9A C6 F8 97.6(19) . .
F7 C6 F8 102.1(14) . .
F7A C6 F8 110.3(13) . .
F9 C6 F8 105.2(16) . .
F8A C6 C7 108.0(15) . .
F9A C6 C7 104.1(14) . .
F7 C6 C7 108.6(12) . .
F7A C6 C7 116.6(10) . .
F9 C6 C7 113.7(11) . .
F8 C6 C7 117.9(10) . .
O3 C7 C8 127.6(4) . .
O3 C7 C6 112.4(5) . .
C8 C7 C6 119.9(5) . .
C9 C8 C7 122.4(4) . .
O4 C9 C8 129.2(4) . .
O4 C9 C10 112.6(5) . .
C8 C9 C10 118.3(5) . .
F11 C10 F12A 130.0(16) . .
F11 C10 F10 107.7(19) . .
F12A C10 F10 36.4(17) . .
F11 C10 F11A 37(2) . .
F12A C10 F11A 110(2) . .
F10 C10 F11A 76.7(14) . .
F11 C10 F12 110.6(16) . .
F12A C10 F12 64.7(15) . .
F10 C10 F12 99.0(14) . .
F11A C10 F12 136.2(12) . .
F11 C10 F10A 63.4(18) . .
F12A C10 F10A 112.9(15) . .
F10 C10 F10A 134.8(11) . .
F11A C10 F10A 99.4(14) . .
F12 C10 F10A 52.9(9) . .
F11 C10 C9 114.1(13) . .
F12A C10 C9 112.9(10) . .
F10 C10 C9 112.1(11) . .
F11A C10 C9 109.3(11) . .
F12 C10 C9 112.4(7) . .
F10A C10 C9 111.6(8) . .
F12A F10 C10 69(3) . .
F12A F10 F11A 116(4) . .
C10 F10 F11A 51.9(14) . .
F11A F11 C10 80(3) . .
F11A F11 F10A 142(4) . .
C10 F11 F10A 64.4(16) . .
F10A F12 C10 63.8(13) . .
F10A F12 F12A 113.3(18) . .
C10 F12 F12A 54.4(9) . .
F12 F10A F11 109.8(19) . .
F12 F10A C10 63.3(11) . .
F11 F10A C10 52.2(10) . .
F11 F11A C10 63(2) . .
F11 F11A F10 107(3) . .
C10 F11A F10 51.3(11) . .
F10 F12A C10 75(2) . .
F10 F12A F12 131(4) . .
C10 F12A F12 60.9(13) . .
C9 O4 Cu2 123.3(3) . .
N1 O01 Cu1 137.6(2) . .
O01 N1 C07 125.5(3) . .
O01 N1 C01 120.7(3) . .
C07 N1 C01 112.7(3) . .
N1 C01 C03 110.3(3) . .
N1 C01 C02 106.3(3) . .
C03 C01 C02 109.0(4) . .
N1 C01 C04 100.8(3) . .
C03 C01 C04 115.8(4) . .
C02 C01 C04 114.0(4) . .
N2 C04 C06 110.5(3) . .
N2 C04 C01 100.0(3) . .
C06 C04 C01 116.8(4) . .
N2 C04 C05 105.4(4) . .
C06 C04 C05 111.3(4) . .
C01 C04 C05 111.6(4) . .
O02 N2 C07 124.9(3) . .
O02 N2 C04 121.1(3) . .
C07 N2 C04 113.2(3) . .
N1 C07 N2 108.3(3) . .
N1 C07 C08 125.3(4) . .
N2 C07 C08 126.4(3) . .
C010 C08 C09 103.6(3) . .
C010 C08 C07 128.6(4) . .
C09 C08 C07 127.8(4) . .
N3 C09 C08 112.2(4) . .
C09 N3 N4 104.6(3) . .
C09 N3 Cu2 122.9(3) . .
N4 N3 Cu2 132.4(2) . .
C010 N4 N3 111.6(3) . .
C010 N4 C041 129.3(4) . .
N3 N4 C041 119.0(3) . .
C042 C041 N4 116.5(4) . .
C041 C042 C043 114.6(4) . .
C044 C043 C042 115.3(4) . .
N4 C010 C08 108.0(3) . .
C2S C1S C3S 120.5(8) . 2_667
C1S C2S C3S 120.3(9) . .
C2S C3S C1S 119.2(8) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.932(3) 2_646
Cu1 O2 1.932(3) .
Cu1 O1 1.959(3) 2_646
Cu1 O1 1.959(3) .
Cu1 O01 2.344(3) 2_646
Cu1 O01 2.344(3) .
O1 C2 1.242(5) .
C1 F2A 1.29(2) .
C1 F3A 1.28(3) .
C1 F3 1.29(3) .
C1 F2 1.30(4) .
C1 F1A 1.31(4) .
C1 F1 1.33(3) .
C1 C2 1.522(7) .
F1 F3A 0.74(3) .
F1 F1A 1.77(4) .
F2 F1A 0.51(6) .
F2 F2A 1.77(5) .
F3 F3A 1.70(4) .
C2 C3 1.365(5) .
C3 C4 1.392(5) .
C4 O2 1.246(5) .
C4 C5 1.526(8) .
C5 F4 1.12(2) .
C5 F5A 1.20(3) .
C5 F6 1.227(18) .
C5 F6A 1.31(2) .
C5 F5 1.46(4) .
C5 F4A 1.51(2) .
F4 F6A 1.66(4) .
F5 F5A 0.73(4) .
F6 F6A 0.82(3) .
F6 F5A 1.50(4) .
Cu2 O3 1.957(2) 2_757
Cu2 O3 1.958(2) .
Cu2 O4 1.972(3) .
Cu2 O4 1.972(3) 2_757
Cu2 N3 2.390(3) 2_757
Cu2 N3 2.390(3) .
O3 C7 1.243(4) .
C6 F8A 1.14(3) .
C6 F9A 1.21(4) .
C6 F7 1.32(2) .
C6 F7A 1.27(2) .
C6 F9 1.40(3) .
C6 F8 1.463(19) .
C6 C7 1.517(6) .
C7 C8 1.379(5) .
C8 C9 1.376(5) .
C9 O4 1.238(4) .
C9 C10 1.539(7) .
C10 F11 1.177(19) .
C10 F12A 1.25(2) .
C10 F10 1.29(2) .
C10 F11A 1.30(2) .
C10 F12 1.337(15) .
C10 F10A 1.343(16) .
F10 F12A 0.79(4) .
F10 F11A 1.61(3) .
F11 F11A 0.79(5) .
F11 F10A 1.33(3) .
F12 F10A 1.195(18) .
F12 F12A 1.38(3) .
O01 N1 1.287(3) .
N1 C07 1.326(4) .
N1 C01 1.492(4) .
C01 C03 1.509(4) .
C01 C02 1.516(5) .
C01 C04 1.554(5) .
C04 N2 1.490(4) .
C04 C06 1.490(5) .
C04 C05 1.559(6) .
N2 O02 1.271(3) .
N2 C07 1.336(4) .
C07 C08 1.422(5) .
C08 C010 1.374(5) .
C08 C09 1.400(4) .
C09 N3 1.320(4) .
N3 N4 1.356(4) .
N4 C010 1.335(4) .
N4 C041 1.471(5) .
C041 C042 1.421(5) .
C042 C043 1.501(5) .
C043 C044 1.460(6) .
C1S C2S 1.312(9) .
C1S C3S 1.365(10) 2_667
C2S C3S 1.350(10) .
C3S C1S 1.365(10) 2_667
