#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325622.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_4325622
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            'C28 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_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                99.10(3)
_cell_angle_beta                 104.02(3)
_cell_angle_gamma                104.20(3)
_cell_formula_units_Z            2
_cell_length_a                   10.276(2)
_cell_length_b                   12.984(3)
_cell_length_c                   13.880(3)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.29
_cell_volume                     1694.6(8)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6664
_diffrn_reflns_theta_full        23.45
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             822
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0618
_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)+(0.1161P)²+1.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                3972
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_27.cif
_cod_data_source_block           oxyl240
_cod_original_cell_volume        1694.6(6)
_cod_database_code               4325622
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_group
Cu1 Cu 0.5000 0.0000 0.5000 0.0388(3) Uani 1 2 d S .
O1 O 0.3486(3) -0.1425(3) 0.4652(2) 0.0547(8) Uani 1 1 d . .
C1 C 0.1526(6) -0.2725(5) 0.4679(5) 0.0713(15) Uani 1 1 d . .
F1 F 0.0883(6) -0.3043(4) 0.3709(4) 0.144(2) Uani 1 1 d . .
F2 F 0.2249(5) -0.3379(3) 0.4892(5) 0.1330(19) Uani 1 1 d . .
F3 F 0.0531(4) -0.2904(3) 0.5123(4) 0.1105(14) Uani 1 1 d . .
C2 C 0.2411(5) -0.1554(4) 0.4953(4) 0.0519(11) Uani 1 1 d . .
C3 C 0.1980(5) -0.0771(4) 0.5461(4) 0.0578(12) Uani 1 1 d . .
H3A H 0.1181 -0.0992 0.5681 0.069 Uiso 1 1 calc R .
C4 C 0.2664(5) 0.0315(4) 0.5660(3) 0.0491(11) Uani 1 1 d . .
C5 C 0.2073(6) 0.1121(5) 0.6201(5) 0.0679(14) Uani 1 1 d . .
F4 F 0.1833(5) 0.1825(3) 0.5663(3) 0.1002(13) Uani 1 1 d . .
F5 F 0.0899(4) 0.0688(3) 0.6382(4) 0.1101(14) Uani 1 1 d . .
F6 F 0.2964(4) 0.1674(4) 0.7074(3) 0.1121(14) Uani 1 1 d . .
O2 O 0.3733(3) 0.0764(3) 0.5449(2) 0.0518(8) Uani 1 1 d . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.0464(3) Uani 1 2 d S .
O3 O 0.0287(3) -0.4305(2) -0.1130(3) 0.0559(8) Uani 1 1 d . .
C6 C 0.1042(9) -0.3966(5) -0.2504(5) 0.0816(18) Uani 1 1 d . .
F7 F 0.1591(12) -0.4257(8) -0.3125(7) 0.286(6) Uani 1 1 d . .
F8 F -0.0247(9) -0.4162(7) -0.3081(5) 0.203(4) Uani 1 1 d . .
F9 F 0.1313(9) -0.2974(4) -0.2276(5) 0.188(3) Uani 1 1 d . .
C7 C 0.1079(6) -0.4499(4) -0.1639(4) 0.0609(13) Uani 1 1 d . .
C8 C 0.1969(6) -0.5136(4) -0.1487(4) 0.0707(15) Uani 1 1 d . .
H8A H 0.2489 -0.5228 -0.1948 0.085 Uiso 1 1 calc R .
C9 C 0.2124(5) -0.5635(4) -0.0699(4) 0.0547(12) Uani 1 1 d . .
C10 C 0.3115(6) -0.6334(5) -0.0603(5) 0.0688(15) Uani 1 1 d . .
F10 F 0.3925(5) -0.6232(4) -0.1199(4) 0.1094(14) Uani 1 1 d . .
F11 F 0.2398(5) -0.7364(3) -0.0833(4) 0.1079(14) Uani 1 1 d . .
F12 F 0.3907(5) -0.6125(4) 0.0327(4) 0.1111(14) Uani 1 1 d . .
O4 O 0.1515(3) -0.5631(2) -0.0030(2) 0.0516(8) Uani 1 1 d . .
O01 O 0.4562(3) 0.0162(3) 0.3404(3) 0.0554(8) Uani 1 1 d . .
N1 N 0.3464(4) 0.0322(3) 0.2841(3) 0.0472(9) Uani 1 1 d . .
C01 C 0.3448(5) 0.1437(3) 0.2729(4) 0.0526(11) Uani 1 1 d . .
C02 C 0.3964(6) 0.2232(4) 0.3757(4) 0.0618(13) Uani 1 1 d . .
H02A H 0.4948 0.2313 0.4066 0.093 Uiso 1 1 calc R .
H02B H 0.3423 0.1959 0.4195 0.093 Uiso 1 1 calc R .
H02C H 0.3854 0.2936 0.3669 0.093 Uiso 1 1 calc R .
C03 C 0.4402(7) 0.1745(4) 0.2091(5) 0.0748(16) Uani 1 1 d . .
H03A H 0.5367 0.1868 0.2486 0.112 Uiso 1 1 calc R .
H03B H 0.4301 0.2408 0.1884 0.112 Uiso 1 1 calc R .
H03C H 0.4156 0.1160 0.1489 0.112 Uiso 1 1 calc R .
C04 C 0.1866(5) 0.1206(3) 0.2179(4) 0.0561(12) Uani 1 1 d . .
C05 C 0.0994(6) 0.1319(5) 0.2916(5) 0.0731(15) Uani 1 1 d . .
H05A H 0.0021 0.1185 0.2531 0.110 Uiso 1 1 calc R .
H05B H 0.1350 0.2051 0.3349 0.110 Uiso 1 1 calc R .
H05C H 0.1057 0.0793 0.3336 0.110 Uiso 1 1 calc R .
C06 C 0.1540(7) 0.1808(4) 0.1364(5) 0.0791(17) Uani 1 1 d . .
H06A H 0.0531 0.1610 0.1064 0.119 Uiso 1 1 calc R .
H06B H 0.1973 0.1618 0.0841 0.119 Uiso 1 1 calc R .
H06C H 0.1904 0.2588 0.1658 0.119 Uiso 1 1 calc R .
N2 N 0.1487(5) 0.0016(3) 0.1707(3) 0.0609(11) Uani 1 1 d . .
O02 O 0.0332(5) -0.0483(3) 0.1055(3) 0.0862(13) Uani 1 1 d . .
C07 C 0.2416(5) -0.0441(3) 0.2181(4) 0.0507(11) Uani 1 1 d . .
C08 C 0.2270(5) -0.1585(3) 0.1957(3) 0.0484(10) Uani 1 1 d . .
C09 C 0.1194(5) -0.2419(4) 0.1215(4) 0.0555(12) Uani 1 1 d . .
H09A H 0.0411 -0.2314 0.0773 0.067 Uiso 1 1 calc R .
N3 N 0.1430(4) -0.3370(3) 0.1221(3) 0.0561(10) Uani 1 1 d . .
N4 N 0.2647(4) -0.3161(3) 0.1959(3) 0.0537(9) Uani 1 1 d . .
C041 C 0.3148(7) -0.4066(4) 0.2192(5) 0.0820(18) Uani 1 1 d . .
H04A H 0.2389 -0.4603 0.2316 0.098 Uiso 1 1 calc R .
H04B H 0.3348 -0.4417 0.1588 0.098 Uiso 1 1 calc R .
C042 C 0.4365(6) -0.3808(4) 0.3041(4) 0.0714(15) Uani 1 1 d . .
H04C H 0.4179 -0.3451 0.3649 0.086 Uiso 1 1 calc R .
H04D H 0.5139 -0.3288 0.2915 0.086 Uiso 1 1 calc R .
C043 C 0.4804(8) -0.4788(5) 0.3247(5) 0.0895(19) Uani 1 1 d . .
H04E H 0.4062 -0.5271 0.3438 0.107 Uiso 1 1 calc R .
H04F H 0.4884 -0.5187 0.2613 0.107 Uiso 1 1 calc R .
C044 C 0.6110(9) -0.4555(6) 0.4035(6) 0.104(2) Uani 1 1 d . .
H04G H 0.6318 -0.5232 0.4111 0.157 Uiso 1 1 calc R .
H04H H 0.6034 -0.4186 0.4674 0.157 Uiso 1 1 calc R .
H04I H 0.6859 -0.4089 0.3849 0.157 Uiso 1 1 calc R .
C010 C 0.3174(5) -0.2103(3) 0.2402(4) 0.0525(11) Uani 1 1 d . .
H01A H 0.4019 -0.1771 0.2929 0.063 Uiso 1 1 calc R .
C1A C 0.420(4) -0.1797(15) 0.028(2) 0.158(11) Uani 0.50 1 d PD 1
H1AA H 0.3224 -0.2251 0.0116 0.237 Uiso 0.50 1 d PR 1
H1AB H 0.4702 -0.2167 -0.0101 0.237 Uiso 0.50 1 d PR 1
H1AC H 0.4658 -0.1653 0.1004 0.237 Uiso 0.50 1 d PR 1
C2A C 0.451(2) -0.0706(17) 0.0032(19) 0.19(3) Uani 0.50 1 d PD 1
C3A C 0.319(2) -0.064(2) -0.0480(16) 0.153(14) Uani 0.50 1 d PD 1
H3AA H 0.2290 -0.1191 -0.0598 0.184 Uiso 0.50 1 d PR 1
C4A C 0.335(2) 0.029(2) -0.088(2) 0.117(8) Uani 0.50 1 d PD 1
H4AA H 0.2469 0.0400 -0.1211 0.140 Uiso 0.50 1 d PR 1
C5A C 0.459(2) 0.1141(16) -0.0679(12) 0.111(6) Uani 0.50 1 d PD 1
H5AA H 0.4619 0.1775 -0.0959 0.133 Uiso 0.50 1 d PR 1
C6A C 0.577(2) 0.0930(17) -0.0079(17) 0.109(10) Uani 0.50 1 d PD 1
H6AA H 0.6659 0.1496 0.0055 0.131 Uiso 0.50 1 d PR 1
C7A C 0.576(2) 0.0028(16) 0.0357(18) 0.147(17) Uani 0.50 1 d PD 1
C8A C 0.727(2) 0.020(4) 0.088(3) 0.173(16) Uani 0.50 1 d PD 1
H8AA H 0.8058 0.0818 0.0919 0.260 Uiso 0.50 1 d PR 1
H8AB H 0.7235 0.0147 0.1567 0.260 Uiso 0.50 1 d PR 1
H8AC H 0.7392 -0.0460 0.0533 0.260 Uiso 0.50 1 d PR 1
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(2) . 2_656
O2 Cu1 O1 90.24(13) . 2_656
O2 Cu1 O1 89.76(13) 2_656 2_656
O2 Cu1 O1 89.76(13) . .
O2 Cu1 O1 90.24(13) 2_656 .
O1 Cu1 O1 180.0 2_656 .
O2 Cu1 O01 80.58(12) . 2_656
O2 Cu1 O01 99.42(12) 2_656 2_656
O1 Cu1 O01 93.38(13) 2_656 2_656
O1 Cu1 O01 86.62(13) . 2_656
O2 Cu1 O01 99.42(12) . .
O2 Cu1 O01 80.58(12) 2_656 .
O1 Cu1 O01 86.62(13) 2_656 .
O1 Cu1 O01 93.38(13) . .
O01 Cu1 O01 180.0 2_656 .
C2 O1 Cu1 123.7(3) . .
F2 C1 F1 106.5(6) . .
F2 C1 F3 107.2(5) . .
F1 C1 F3 105.1(5) . .
F2 C1 C2 112.8(5) . .
F1 C1 C2 111.0(5) . .
F3 C1 C2 113.7(5) . .
O1 C2 C3 128.0(4) . .
O1 C2 C1 112.7(4) . .
C3 C2 C1 119.3(4) . .
C4 C3 C2 122.6(4) . .
O2 C4 C3 128.4(5) . .
O2 C4 C5 113.0(4) . .
C3 C4 C5 118.5(4) . .
F6 C5 F4 106.8(5) . .
F6 C5 F5 106.7(5) . .
F4 C5 F5 106.2(5) . .
F6 C5 C4 110.9(5) . .
F4 C5 C4 110.7(5) . .
F5 C5 C4 115.1(5) . .
C4 O2 Cu1 124.6(3) . .
O4 Cu2 O4 179.999(1) . 2_545
O4 Cu2 O3 91.52(13) . .
O4 Cu2 O3 88.48(13) 2_545 .
O4 Cu2 O3 88.48(13) . 2_545
O4 Cu2 O3 91.52(13) 2_545 2_545
O3 Cu2 O3 180.00(15) . 2_545
O4 Cu2 N3 84.74(14) . 2_545
O4 Cu2 N3 95.26(14) 2_545 2_545
O3 Cu2 N3 89.09(14) . 2_545
O3 Cu2 N3 90.90(14) 2_545 2_545
O4 Cu2 N3 95.26(14) . .
O4 Cu2 N3 84.74(14) 2_545 .
O3 Cu2 N3 90.91(14) . .
O3 Cu2 N3 89.10(14) 2_545 .
N3 Cu2 N3 180.0 2_545 .
C7 O3 Cu2 123.5(3) . .
F7 C6 F9 111.8(8) . .
F7 C6 F8 100.8(8) . .
F9 C6 F8 96.6(7) . .
F7 C6 C7 118.0(6) . .
F9 C6 C7 115.0(6) . .
F8 C6 C7 111.5(6) . .
O3 C7 C8 128.0(5) . .
O3 C7 C6 114.5(5) . .
C8 C7 C6 117.5(5) . .
C9 C8 C7 122.6(5) . .
O4 C9 C8 128.2(5) . .
O4 C9 C10 113.0(5) . .
C8 C9 C10 118.8(5) . .
F12 C10 F11 106.5(6) . .
F12 C10 F10 108.1(5) . .
F11 C10 F10 106.4(4) . .
F12 C10 C9 111.0(4) . .
F11 C10 C9 110.0(5) . .
F10 C10 C9 114.6(5) . .
C9 O4 Cu2 125.2(3) . .
N1 O01 Cu1 128.5(3) . .
O01 N1 C07 124.8(4) . .
O01 N1 C01 120.8(3) . .
C07 N1 C01 113.0(4) . .
N1 C01 C03 105.7(4) . .
N1 C01 C02 111.0(4) . .
C03 C01 C02 110.7(4) . .
N1 C01 C04 99.8(3) . .
C03 C01 C04 114.6(4) . .
C02 C01 C04 114.1(4) . .
C06 C04 N2 109.5(4) . .
C06 C04 C05 111.1(5) . .
N2 C04 C05 106.6(4) . .
C06 C04 C01 115.5(4) . .
N2 C04 C01 100.1(3) . .
C05 C04 C01 113.1(4) . .
O02 N2 C07 126.0(4) . .
O02 N2 C04 121.8(4) . .
C07 N2 C04 111.5(4) . .
N1 C07 N2 109.0(4) . .
N1 C07 C08 126.6(4) . .
N2 C07 C08 124.3(4) . .
C010 C08 C09 104.5(4) . .
C010 C08 C07 127.4(4) . .
C09 C08 C07 128.1(4) . .
N3 C09 C08 110.8(4) . .
C09 N3 N4 105.6(4) . .
C09 N3 Cu2 122.9(3) . .
N4 N3 Cu2 131.2(3) . .
C010 N4 N3 111.4(4) . .
C010 N4 C041 129.8(4) . .
N3 N4 C041 118.7(4) . .
C042 C041 N4 116.1(4) . .
C041 C042 C043 113.1(5) . .
C044 C043 C042 115.0(6) . .
N4 C010 C08 107.8(4) . .
C6A C1A C5A 70.0(15) 2_655 2_655
C6A C1A C2A 10.5(16) 2_655 .
C5A C1A C2A 61.3(14) 2_655 .
C6A C2A C7A 123(4) 2_655 2_655
C6A C2A C7A 150(6) 2_655 .
C7A C2A C7A 80.7(18) 2_655 .
C6A C2A C3A 72(3) 2_655 .
C7A C2A C3A 51.5(15) 2_655 .
C7A C2A C3A 131(2) . .
C6A C2A C5A 81(4) 2_655 2_655
C7A C2A C5A 154(2) 2_655 2_655
C7A C2A C5A 73.3(14) . 2_655
C3A C2A C5A 153.2(19) . 2_655
C6A C2A C1A 35(4) 2_655 .
C7A C2A C1A 155(2) 2_655 .
C7A C2A C1A 124(2) . .
C3A C2A C1A 104(2) . .
C5A C2A C1A 51.2(16) 2_655 .
C6A C2A C2A 159(7) 2_655 2_655
C7A C2A C2A 43.5(14) 2_655 2_655
C7A C2A C2A 37.2(9) . 2_655
C3A C2A C2A 94.6(18) . 2_655
C5A C2A C2A 110.5(17) 2_655 2_655
C1A C2A C2A 162(2) . 2_655
C8A C3A C7A 89(3) 2_655 2_655
C8A C3A C6A 158(4) 2_655 2_655
C7A C3A C6A 68.9(13) 2_655 2_655
C8A C3A C2A 142(3) 2_655 .
C7A C3A C2A 53.3(11) 2_655 .
C6A C3A C2A 15.8(13) 2_655 .
C8A C3A C4A 33(2) 2_655 .
C7A C3A C4A 56.4(19) 2_655 .
C6A C3A C4A 125(3) 2_655 .
C2A C3A C4A 110(2) . .
C8A C4A C7A 94(4) 2_655 2_655
C8A C4A C3A 43(3) 2_655 .
C7A C4A C3A 50.5(16) 2_655 .
C8A C4A C5A 169(5) 2_655 .
C7A C4A C5A 76.6(18) 2_655 .
C3A C4A C5A 127(2) . .
C1A C5A C4A 163(2) 2_655 .
C1A C5A C6A 53.0(13) 2_655 .
C4A C5A C6A 112.4(19) . .
C1A C5A C2A 67.4(12) 2_655 2_655
C4A C5A C2A 97.3(17) . 2_655
C6A C5A C2A 15.5(13) . 2_655
C1A C5A C7A 118.1(17) 2_655 2_655
C4A C5A C7A 46.7(15) . 2_655
C6A C5A C7A 65.7(12) . 2_655
C2A C5A C7A 50.7(11) 2_655 2_655
C2A C6A C1A 134(5) 2_655 2_655
C2A C6A C3A 92(3) 2_655 2_655
C1A C6A C3A 128(3) 2_655 2_655
C2A C6A C7A 44(3) 2_655 .
C1A C6A C7A 168(2) 2_655 .
C3A C6A C7A 48.8(13) 2_655 .
C2A C6A C5A 83(4) 2_655 .
C1A C6A C5A 57.0(17) 2_655 .
C3A C6A C5A 175(3) 2_655 .
C7A C6A C5A 126(2) . .
C2A C6A C7A 24(5) 2_655 2_655
C1A C6A C7A 120(2) 2_655 2_655
C3A C6A C7A 111(2) 2_655 2_655
C7A C6A C7A 62.8(16) . 2_655
C5A C6A C7A 63.7(9) . 2_655
C3A C7A C2A 75.2(17) 2_655 2_655
C3A C7A C4A 73.1(15) 2_655 2_655
C2A C7A C4A 148(3) 2_655 2_655
C3A C7A C2A 169(3) 2_655 .
C2A C7A C2A 99.3(18) 2_655 .
C4A C7A C2A 112.5(18) 2_655 .
C3A C7A C6A 62.3(13) 2_655 .
C2A C7A C6A 13.2(15) 2_655 .
C4A C7A C6A 135(2) 2_655 .
C2A C7A C6A 112(2) . .
C3A C7A C8A 42(2) 2_655 .
C2A C7A C8A 117(3) 2_655 .
C4A C7A C8A 31.5(19) 2_655 .
C2A C7A C8A 143(2) . .
C6A C7A C8A 104(3) . .
C3A C7A C7A 128(2) 2_655 2_655
C2A C7A C7A 54.0(12) 2_655 2_655
C4A C7A C7A 158(3) 2_655 2_655
C2A C7A C7A 45.3(14) . 2_655
C6A C7A C7A 66.5(15) . 2_655
C8A C7A C7A 169(3) . 2_655
C3A C7A C5A 129.5(16) 2_655 2_655
C2A C7A C5A 155(2) 2_655 2_655
C4A C7A C5A 56.7(10) 2_655 2_655
C2A C7A C5A 56.0(12) . 2_655
C6A C7A C5A 167.3(19) . 2_655
C8A C7A C5A 88.0(17) . 2_655
C7A C7A C5A 101.2(19) 2_655 2_655
C3A C7A C6A 175(3) 2_655 2_655
C2A C7A C6A 104.6(16) 2_655 2_655
C4A C7A C6A 107.3(18) 2_655 2_655
C2A C7A C6A 6.6(13) . 2_655
C6A C7A C6A 117.2(16) . 2_655
C8A C7A C6A 138.5(19) . 2_655
C7A C7A C6A 50.8(11) 2_655 2_655
C5A C7A C6A 50.6(10) 2_655 2_655
C4A C8A C3A 104(3) 2_655 2_655
C4A C8A C7A 55(3) 2_655 .
C3A C8A C7A 49.2(17) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.975(3) .
Cu1 O2 1.975(3) 2_656
Cu1 O1 2.005(3) 2_656
Cu1 O1 2.005(3) .
Cu1 O01 2.205(3) 2_656
Cu1 O01 2.205(3) .
O1 C2 1.256(5) .
C1 F2 1.281(7) .
C1 F1 1.296(7) .
C1 F3 1.309(7) .
C1 C2 1.502(7) .
C2 C3 1.367(7) .
C3 C4 1.363(7) .
C4 O2 1.237(5) .
C4 C5 1.519(7) .
C5 F6 1.299(7) .
C5 F4 1.300(7) .
C5 F5 1.303(7) .
Cu2 O4 1.934(3) .
Cu2 O4 1.935(3) 2_545
Cu2 O3 1.975(3) .
Cu2 O3 1.975(3) 2_545
Cu2 N3 2.376(4) 2_545
Cu2 N3 2.376(4) .
O3 C7 1.244(6) .
C6 F7 1.201(7) .
C6 F9 1.221(8) .
C6 F8 1.310(10) .
C6 C7 1.474(8) .
C7 C8 1.378(7) .
C8 C9 1.352(8) .
C9 O4 1.240(6) .
C9 C10 1.518(7) .
C10 F12 1.294(7) .
C10 F11 1.304(7) .
C10 F10 1.306(6) .
O01 N1 1.291(5) .
N1 C07 1.301(6) .
N1 C01 1.483(5) .
C01 C03 1.499(7) .
C01 C02 1.511(7) .
C01 C04 1.550(7) .
C04 C06 1.492(7) .
C04 N2 1.493(6) .
C04 C05 1.528(8) .
N2 O02 1.250(5) .
N2 C07 1.339(6) .
C07 C08 1.431(6) .
C08 C010 1.363(7) .
C08 C09 1.401(7) .
C09 N3 1.316(6) .
N3 N4 1.346(6) .
N4 C010 1.329(6) .
N4 C041 1.445(6) .
C041 C042 1.421(8) .
C042 C043 1.497(7) .
C043 C044 1.440(10) .
C1A C6A 1.19(2) 2_655
C1A C5A 1.25(3) 2_655
C1A C2A 1.484(10) .
C2A C6A 0.38(3) 2_655
C2A C7A 1.16(2) 2_655
C2A C7A 1.32(3) .
C2A C3A 1.396(10) .
C2A C5A 1.41(3) 2_655
C2A C2A 1.89(4) 2_655
C3A C8A 0.99(5) 2_655
C3A C7A 1.13(3) 2_655
C3A C6A 1.33(2) 2_655
C3A C4A 1.400(10) .
C4A C8A 0.78(4) 2_655
C4A C7A 1.22(3) 2_655
C4A C5A 1.401(10) .
C5A C1A 1.25(3) 2_655
C5A C6A 1.404(10) .
C5A C2A 1.41(3) 2_655
C5A C7A 1.63(3) 2_655
C6A C2A 0.38(3) 2_655
C6A C1A 1.19(2) 2_655
C6A C3A 1.33(2) 2_655
C6A C7A 1.400(10) .
C6A C7A 1.66(3) 2_655
C7A C3A 1.13(3) 2_655
C7A C2A 1.16(2) 2_655
C7A C4A 1.22(3) 2_655
C7A C8A 1.491(10) .
C7A C7A 1.61(4) 2_655
C7A C5A 1.63(3) 2_655
C7A C6A 1.66(3) 2_655
C8A C4A 0.78(4) 2_655
C8A C3A 0.99(5) 2_655
