#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325623.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_4325623
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                100.262(8)
_cell_angle_beta                 103.434(9)
_cell_angle_gamma                103.705(8)
_cell_formula_units_Z            2
_cell_length_a                   10.387(6)
_cell_length_b                   13.198(7)
_cell_length_c                   14.134(8)
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.26
_cell_volume                     1774.3(17)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15812
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prizm
_exptl_crystal_F_000             822
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0504
_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)+(0.0798P)²+0.4046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                4470
_reflns_number_total             6367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_28.cif
_cod_data_source_block           oxyl295
_cod_database_code               4325623
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 0.05470(19) Uani 1 2 d S .
O1 O 0.3540(2) -0.13892(19) 0.46933(17) 0.0687(6) Uani 1 1 d . .
C1 C 0.1616(5) -0.2675(4) 0.4740(4) 0.0958(13) Uani 1 1 d . .
F1 F 0.0984(5) -0.3003(3) 0.3793(3) 0.1875(19) Uani 1 1 d . .
F2 F 0.2312(4) -0.3313(3) 0.4960(4) 0.1751(18) Uani 1 1 d . .
F3 F 0.0633(4) -0.2834(3) 0.5172(3) 0.1589(14) Uani 1 1 d . .
C2 C 0.2487(4) -0.1513(3) 0.4995(3) 0.0690(9) Uani 1 1 d . .
C3 C 0.2041(4) -0.0728(3) 0.5490(3) 0.0783(10) Uani 1 1 d . .
H3A H 0.1252 -0.0934 0.5697 0.094 Uiso 1 1 calc R .
C4 C 0.2724(4) 0.0357(3) 0.5692(3) 0.0644(9) Uani 1 1 d . .
C5 C 0.2119(5) 0.1153(4) 0.6196(4) 0.0878(12) Uani 1 1 d . .
F4 F 0.1864(4) 0.1828(3) 0.5665(3) 0.1491(14) Uani 1 1 d . .
F5 F 0.0983(4) 0.0743(3) 0.6399(3) 0.1646(16) Uani 1 1 d . .
F6 F 0.2995(4) 0.1742(3) 0.7039(3) 0.1595(14) Uani 1 1 d . .
O2 O 0.3793(2) 0.07827(19) 0.54800(17) 0.0654(6) Uani 1 1 d . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.0647(2) Uani 1 2 d S .
O3 O 0.0296(3) -0.43306(19) -0.11208(19) 0.0767(7) Uani 1 1 d . .
C6 C 0.1043(8) -0.4012(5) -0.2501(5) 0.1119(17) Uani 1 1 d . .
F7 F 0.133(2) -0.4502(16) -0.3252(12) 0.150(8) Uani 0.50 1 d P .
F8 F -0.0344(17) -0.4112(19) -0.3001(11) 0.151(4) Uani 0.50 1 d P .
F9 F 0.148(3) -0.3046(10) -0.2324(11) 0.174(9) Uani 0.50 1 d P .
F7A F 0.043(4) -0.4654(14) -0.3278(10) 0.251(14) Uani 0.50 1 d P .
F8A F 0.078(4) -0.315(2) -0.231(2) 0.222(13) Uani 0.50 1 d P .
F9A F 0.2378(10) -0.362(2) -0.2547(17) 0.161(4) Uani 0.50 1 d P .
C7 C 0.1092(5) -0.4532(3) -0.1615(3) 0.0822(11) Uani 1 1 d . .
C8 C 0.1978(5) -0.5155(4) -0.1455(4) 0.0959(14) Uani 1 1 d . .
H8A H 0.2507 -0.5242 -0.1895 0.115 Uiso 1 1 calc R .
C9 C 0.2119(4) -0.5655(3) -0.0681(3) 0.0746(10) Uani 1 1 d . .
C10 C 0.3092(5) -0.6349(4) -0.0581(4) 0.0941(13) Uani 1 1 d . .
F10 F 0.3913(4) -0.6264(3) -0.1152(3) 0.1537(14) Uani 1 1 d . .
F11 F 0.2414(4) -0.7366(3) -0.0800(3) 0.1543(14) Uani 1 1 d . .
F12 F 0.3870(4) -0.6151(3) 0.0340(3) 0.1525(13) Uani 1 1 d . .
O4 O 0.1493(2) -0.56407(18) -0.00264(18) 0.0700(6) Uani 1 1 d . .
O01 O 0.4485(2) 0.01440(18) 0.33767(18) 0.0689(6) Uani 1 1 d . .
N1 N 0.3409(3) 0.0298(2) 0.2819(2) 0.0596(7) Uani 1 1 d . .
C01 C 0.3363(4) 0.1400(3) 0.2707(2) 0.0642(8) Uani 1 1 d . .
C02 C 0.3872(5) 0.2194(3) 0.3729(3) 0.0820(11) Uani 1 1 d . .
H02A H 0.4830 0.2268 0.4026 0.123 Uiso 1 1 calc R .
H02B H 0.3341 0.1935 0.4155 0.123 Uiso 1 1 calc R .
H02C H 0.3766 0.2880 0.3652 0.123 Uiso 1 1 calc R .
C03 C 0.4333(5) 0.1713(3) 0.2080(3) 0.0991(14) Uani 1 1 d . .
H03A H 0.5271 0.1831 0.2466 0.149 Uiso 1 1 calc R .
H03B H 0.4235 0.2360 0.1892 0.149 Uiso 1 1 calc R .
H03C H 0.4105 0.1144 0.1487 0.149 Uiso 1 1 calc R .
C04 C 0.1814(4) 0.1169(3) 0.2165(3) 0.0753(10) Uani 1 1 d . .
C05 C 0.0925(5) 0.1273(4) 0.2890(4) 0.1023(14) Uani 1 1 d . .
H05A H -0.0020 0.1142 0.2512 0.153 Uiso 1 1 calc R .
H05B H 0.1259 0.1986 0.3324 0.153 Uiso 1 1 calc R .
H05C H 0.0981 0.0757 0.3287 0.153 Uiso 1 1 calc R .
C06 C 0.1468(5) 0.1756(3) 0.1362(4) 0.1093(16) Uani 1 1 d . .
H06A H 0.0482 0.1555 0.1078 0.164 Uiso 1 1 calc R .
H06B H 0.1890 0.1569 0.0846 0.164 Uiso 1 1 calc R .
H06C H 0.1810 0.2518 0.1652 0.164 Uiso 1 1 calc R .
N2 N 0.1443(3) -0.0010(2) 0.1698(2) 0.0782(9) Uani 1 1 d . .
O02 O 0.0305(4) -0.0518(2) 0.1050(3) 0.1151(12) Uani 1 1 d . .
C07 C 0.2373(4) -0.0464(3) 0.2156(3) 0.0646(8) Uani 1 1 d . .
C08 C 0.2238(4) -0.1602(2) 0.1941(2) 0.0634(8) Uani 1 1 d . .
C09 C 0.1199(4) -0.2427(3) 0.1209(3) 0.0734(10) Uani 1 1 d . .
H09A H 0.0440 -0.2327 0.0777 0.088 Uiso 1 1 calc R .
N3 N 0.1434(3) -0.3372(2) 0.1208(2) 0.0762(8) Uani 1 1 d . .
N4 N 0.2626(3) -0.3158(2) 0.1944(2) 0.0731(8) Uani 1 1 d . .
C041 C 0.3141(6) -0.4059(4) 0.2175(4) 0.1207(19) Uani 1 1 d . .
H04A H 0.2384 -0.4594 0.2259 0.145 Uiso 1 1 calc R .
H04B H 0.3378 -0.4387 0.1593 0.145 Uiso 1 1 calc R .
C042 C 0.4268(6) -0.3841(4) 0.3006(4) 0.1101(16) Uani 1 1 d . .
H04C H 0.4053 -0.3492 0.3589 0.132 Uiso 1 1 calc R .
H04D H 0.5046 -0.3335 0.2913 0.132 Uiso 1 1 calc R .
C043 C 0.4703(8) -0.4812(4) 0.3220(5) 0.136(2) Uani 1 1 d . .
H04E H 0.3987 -0.5256 0.3430 0.163 Uiso 1 1 calc R .
H04F H 0.4754 -0.5232 0.2600 0.163 Uiso 1 1 calc R .
C044 C 0.5999(8) -0.4584(6) 0.3970(6) 0.163(3) Uani 1 1 d . .
H04G H 0.6195 -0.5246 0.4041 0.245 Uiso 1 1 calc R .
H04H H 0.5949 -0.4203 0.4600 0.245 Uiso 1 1 calc R .
H04I H 0.6722 -0.4149 0.3772 0.245 Uiso 1 1 calc R .
C010 C 0.3135(4) -0.2112(3) 0.2388(3) 0.0709(9) Uani 1 1 d . .
H01A H 0.3948 -0.1785 0.2907 0.085 Uiso 1 1 calc R .
C1A C 0.417(4) -0.1682(18) 0.020(2) 0.196(10) Uani 0.50 1 d PD 1
H1AA H 0.3195 -0.2136 0.0037 0.294 Uiso 0.50 1 d PR 1
H1AB H 0.4673 -0.2052 -0.0180 0.294 Uiso 0.50 1 d PR 1
H1AC H 0.4628 -0.1538 0.0925 0.294 Uiso 0.50 1 d PR 1
C2A C 0.453(3) -0.057(2) 0.003(2) 0.23(3) Uani 0.50 1 d PD 1
C3A C 0.316(2) -0.078(4) -0.054(2) 0.217(16) Uani 0.50 1 d PD 1
H3AA H 0.2251 -0.1326 -0.0658 0.260 Uiso 0.50 1 d PR 1
C4A C 0.346(3) 0.019(3) -0.083(3) 0.32(4) Uani 0.50 1 d PD 1
H4AA H 0.2573 0.0303 -0.1157 0.382 Uiso 0.50 1 d PR 1
C5A C 0.462(3) 0.107(3) -0.0668(14) 0.150(8) Uani 0.50 1 d PD 1
H5AA H 0.4646 0.1701 -0.0948 0.180 Uiso 0.50 1 d PR 1
C6A C 0.576(3) 0.0908(16) -0.0026(19) 0.136(10) Uani 0.50 1 d PD 1
H6AA H 0.6651 0.1475 0.0107 0.163 Uiso 0.50 1 d PR 1
C7A C 0.570(2) 0.0023(16) 0.0400(16) 0.186(13) Uani 0.50 1 d PD 1
C8A C 0.710(3) 0.005(3) 0.100(2) 0.203(13) Uani 0.50 1 d PD 1
H8AA H 0.7887 0.0672 0.1036 0.305 Uiso 0.50 1 d PR 1
H8AB H 0.7064 0.0001 0.1684 0.305 Uiso 0.50 1 d PR 1
H8AC H 0.7221 -0.0606 0.0651 0.305 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 179.999(1) . 2_656
O2 Cu1 O1 89.32(11) . 2_656
O2 Cu1 O1 90.68(11) 2_656 2_656
O2 Cu1 O1 90.68(11) . .
O2 Cu1 O1 89.32(11) 2_656 .
O1 Cu1 O1 180.0 2_656 .
O2 Cu1 O01 81.18(9) . 2_656
O2 Cu1 O01 98.82(9) 2_656 2_656
O1 Cu1 O01 93.84(9) 2_656 2_656
O1 Cu1 O01 86.16(9) . 2_656
O2 Cu1 O01 98.82(9) . .
O2 Cu1 O01 81.18(9) 2_656 .
O1 Cu1 O01 86.16(9) 2_656 .
O1 Cu1 O01 93.84(9) . .
O01 Cu1 O01 180.0 2_656 .
C2 O1 Cu1 124.5(2) . .
F2 C1 F1 107.3(5) . .
F2 C1 F3 106.4(5) . .
F1 C1 F3 104.6(5) . .
F2 C1 C2 113.4(4) . .
F1 C1 C2 110.4(4) . .
F3 C1 C2 114.2(4) . .
O1 C2 C3 127.6(3) . .
O1 C2 C1 113.7(4) . .
C3 C2 C1 118.7(4) . .
C2 C3 C4 122.4(3) . .
O2 C4 C3 127.8(3) . .
O2 C4 C5 113.8(3) . .
C3 C4 C5 118.3(3) . .
F5 C5 F6 106.5(4) . .
F5 C5 F4 106.5(4) . .
F6 C5 F4 105.2(5) . .
F5 C5 C4 115.6(4) . .
F6 C5 C4 110.5(4) . .
F4 C5 C4 111.9(4) . .
C4 O2 Cu1 124.7(2) . .
O4 Cu2 O4 180.0 2_545 .
O4 Cu2 O3 91.97(10) 2_545 2_545
O4 Cu2 O3 88.03(10) . 2_545
O4 Cu2 O3 88.03(10) 2_545 .
O4 Cu2 O3 91.97(10) . .
O3 Cu2 O3 180.0 2_545 .
O4 Cu2 N3 85.14(11) 2_545 .
O4 Cu2 N3 94.86(11) . .
O3 Cu2 N3 89.37(11) 2_545 .
O3 Cu2 N3 90.63(11) . .
O4 Cu2 N3 94.86(11) 2_545 2_545
O4 Cu2 N3 85.14(11) . 2_545
O3 Cu2 N3 90.63(11) 2_545 2_545
O3 Cu2 N3 89.37(11) . 2_545
N3 Cu2 N3 180.00(11) . 2_545
C7 O3 Cu2 123.3(3) . .
F7A C6 F9 130.0(12) . .
F7A C6 F8A 120.3(17) . .
F9 C6 F8A 34.3(13) . .
F7A C6 F7 42.4(17) . .
F9 C6 F7 113.4(9) . .
F8A C6 F7 133.0(10) . .
F7A C6 F9A 106.2(15) . .
F9 C6 F9A 64.5(10) . .
F8A C6 F9A 98.7(13) . .
F7 C6 F9A 64.6(8) . .
F7A C6 F8 58.0(19) . .
F9 C6 F8 97.7(13) . .
F8A C6 F8 68.8(15) . .
F7 C6 F8 96.8(10) . .
F9A C6 F8 141.7(8) . .
F7A C6 C7 111.5(8) . .
F9 C6 C7 118.1(8) . .
F8A C6 C7 110.2(10) . .
F7 C6 C7 116.7(7) . .
F9A C6 C7 108.6(7) . .
F8 C6 C7 109.7(7) . .
F7A F7 C6 63.8(14) . .
F7A F7 F9A 124.0(19) . .
C6 F7 F9A 61.4(8) . .
F7A F8 C6 52.2(10) . .
F7A F8 F8A 97.8(16) . .
C6 F8 F8A 49.8(8) . .
F8A F9 C6 75(2) . .
F8A F9 F9A 139(3) . .
C6 F9 F9A 63.9(9) . .
F7 F7A C6 73.8(15) . .
F7 F7A F8 135(2) . .
C6 F7A F8 69.8(15) . .
F9 F8A C6 71.0(18) . .
F9 F8A F8 122(3) . .
C6 F8A F8 61.4(14) . .
C6 F9A F9 51.6(6) . .
C6 F9A F7 54.0(6) . .
F9 F9A F7 95.0(9) . .
O3 C7 C8 127.9(4) . .
O3 C7 C6 114.0(4) . .
C8 C7 C6 118.1(4) . .
C9 C8 C7 123.4(4) . .
O4 C9 C8 127.4(4) . .
O4 C9 C10 112.9(4) . .
C8 C9 C10 119.6(4) . .
F10 C10 F11 106.1(4) . .
F10 C10 F12 107.2(5) . .
F11 C10 F12 104.4(5) . .
F10 C10 C9 114.9(4) . .
F11 C10 C9 111.4(4) . .
F12 C10 C9 112.1(4) . .
C9 O4 Cu2 125.2(3) . .
N1 O01 Cu1 131.05(19) . .
O01 N1 C07 125.0(3) . .
O01 N1 C01 121.8(3) . .
C07 N1 C01 112.0(3) . .
N1 C01 C02 110.3(3) . .
N1 C01 C03 105.7(3) . .
C02 C01 C03 109.9(3) . .
N1 C01 C04 100.7(2) . .
C02 C01 C04 114.8(3) . .
C03 C01 C04 114.7(3) . .
N2 C04 C06 109.7(3) . .
N2 C04 C05 105.4(3) . .
C06 C04 C05 110.5(4) . .
N2 C04 C01 100.4(3) . .
C06 C04 C01 116.5(3) . .
C05 C04 C01 113.2(3) . .
O02 N2 C07 125.2(3) . .
O02 N2 C04 122.4(3) . .
C07 N2 C04 111.7(3) . .
N1 C07 N2 108.9(3) . .
N1 C07 C08 126.1(3) . .
N2 C07 C08 125.0(3) . .
C010 C08 C09 104.4(3) . .
C010 C08 C07 127.7(3) . .
C09 C08 C07 127.9(3) . .
N3 C09 C08 111.2(3) . .
C09 N3 N4 105.2(3) . .
C09 N3 Cu2 122.8(3) . .
N4 N3 Cu2 131.8(2) . .
C010 N4 N3 111.6(3) . .
C010 N4 C041 129.5(3) . .
N3 N4 C041 118.9(3) . .
C042 C041 N4 118.0(4) . .
C041 C042 C043 115.1(5) . .
C044 C043 C042 115.7(5) . .
N4 C010 C08 107.6(3) . .
C6A C1A C5A 72.4(19) 2_655 2_655
C6A C1A C2A 9.7(17) 2_655 .
C5A C1A C2A 63(2) 2_655 .
C6A C1A C3A 34(2) 2_655 .
C5A C1A C3A 106(2) 2_655 .
C2A C1A C3A 43.3(10) . .
C6A C2A C7A 129(5) 2_655 2_655
C6A C2A C7A 142(5) 2_655 .
C7A C2A C7A 89(2) 2_655 .
C6A C2A C3A 67(4) 2_655 .
C7A C2A C3A 63(2) 2_655 .
C7A C2A C3A 151(3) . .
C6A C2A C5A 73(4) 2_655 2_655
C7A C2A C5A 157(3) 2_655 2_655
C7A C2A C5A 69.1(16) . 2_655
C3A C2A C5A 140(2) . 2_655
C6A C2A C1A 23(4) 2_655 .
C7A C2A C1A 150(3) 2_655 .
C7A C2A C1A 120(2) . .
C3A C2A C1A 89(2) . .
C5A C2A C1A 50.8(17) 2_655 .
C6A C2A C2A 177(7) 2_655 2_655
C7A C2A C2A 48(2) 2_655 2_655
C7A C2A C2A 40.6(13) . 2_655
C3A C2A C2A 111(3) . 2_655
C5A C2A C2A 109(2) 2_655 2_655
C1A C2A C2A 159(3) . 2_655
C6A C2A C4A 111(4) 2_655 .
C7A C2A C4A 19.1(19) 2_655 .
C7A C2A C4A 107.1(18) . .
C3A C2A C4A 44.0(14) . .
C5A C2A C4A 176.2(16) 2_655 .
C1A C2A C4A 133(2) . .
C2A C2A C4A 66.8(17) 2_655 .
C6A C2A C4A 116(5) 2_655 2_655
C7A C2A C4A 114(3) 2_655 2_655
C7A C2A C4A 25.7(14) . 2_655
C3A C2A C4A 176.5(18) . 2_655
C5A C2A C4A 43.7(9) 2_655 2_655
C1A C2A C4A 94(2) . 2_655
C2A C2A C4A 65.8(18) 2_655 2_655
C4A C2A C4A 132.5(15) . 2_655
C6A C3A C8A 135(4) 2_655 2_655
C6A C3A C7A 65.3(16) 2_655 2_655
C8A C3A C7A 70(2) 2_655 2_655
C6A C3A C2A 19.6(14) 2_655 .
C8A C3A C2A 116(3) 2_655 .
C7A C3A C2A 45.9(15) 2_655 .
C6A C3A C4A 112(3) 2_655 .
C8A C3A C4A 23.6(16) 2_655 .
C7A C3A C4A 46(2) 2_655 .
C2A C3A C4A 92(3) . .
C6A C3A C1A 27.9(17) 2_655 .
C8A C3A C1A 162(3) 2_655 .
C7A C3A C1A 92.6(18) 2_655 .
C2A C3A C1A 47.3(12) . .
C4A C3A C1A 139(3) . .
C8A C4A C7A 130(7) 2_655 2_655
C8A C4A C3A 68(6) 2_655 .
C7A C4A C3A 62(3) 2_655 .
C8A C4A C5A 155(7) 2_655 .
C7A C4A C5A 75(2) 2_655 .
C3A C4A C5A 138(3) . .
C8A C4A C2A 112(6) 2_655 .
C7A C4A C2A 19(2) 2_655 .
C3A C4A C2A 43.9(14) . .
C5A C4A C2A 93.6(18) . .
C8A C4A C2A 159(7) 2_655 2_655
C7A C4A C2A 29.5(16) 2_655 2_655
C3A C4A C2A 91(2) . 2_655
C5A C4A C2A 46.2(15) . 2_655
C2A C4A C2A 47.5(15) . 2_655
C1A C5A C6A 47.5(13) 2_655 .
C1A C5A C4A 154(2) 2_655 .
C6A C5A C4A 109(2) . .
C1A C5A C2A 66.0(12) 2_655 2_655
C6A C5A C2A 18.7(13) . 2_655
C4A C5A C2A 90.1(19) . 2_655
C1A C5A C7A 114(2) 2_655 2_655
C6A C5A C7A 66.5(17) . 2_655
C4A C5A C7A 42.5(18) . 2_655
C2A C5A C7A 47.8(13) 2_655 2_655
C1A C5A C8A 161(2) 2_655 2_655
C6A C5A C8A 116(2) . 2_655
C4A C5A C8A 7(2) . 2_655
C2A C5A C8A 97(2) 2_655 2_655
C7A C5A C8A 49.6(12) 2_655 2_655
C2A C6A C1A 148(5) 2_655 2_655
C2A C6A C3A 93(4) 2_655 2_655
C1A C6A C3A 118(3) 2_655 2_655
C2A C6A C5A 89(5) 2_655 .
C1A C6A C5A 60.1(18) 2_655 .
C3A C6A C5A 177(3) 2_655 .
C2A C6A C7A 36(4) 2_655 .
C1A C6A C7A 168(3) 2_655 .
C3A C6A C7A 58(2) 2_655 .
C5A C6A C7A 124(2) . .
C2A C6A C7A 28(4) 2_655 2_655
C1A C6A C7A 121(2) 2_655 2_655
C3A C6A C7A 121(2) 2_655 2_655
C5A C6A C7A 60.8(15) . 2_655
C7A C6A C7A 63.6(15) . 2_655
C2A C7A C4A 142(4) 2_655 2_655
C2A C7A C2A 91(2) 2_655 .
C4A C7A C2A 125(3) 2_655 .
C2A C7A C3A 71(2) 2_655 2_655
C4A C7A C3A 71.2(18) 2_655 2_655
C2A C7A C3A 161(2) . 2_655
C2A C7A C6A 15.0(16) 2_655 .
C4A C7A C6A 128(3) 2_655 .
C2A C7A C6A 106(2) . .
C3A C7A C6A 56.7(17) 2_655 .
C2A C7A C8A 126(3) 2_655 .
C4A C7A C8A 17(3) 2_655 .
C2A C7A C8A 142(2) . .
C3A C7A C8A 55(2) 2_655 .
C6A C7A C8A 111(2) . .
C2A C7A C5A 154(3) 2_655 2_655
C4A C7A C5A 62.2(16) 2_655 2_655
C2A C7A C5A 63.1(17) . 2_655
C3A C7A C5A 133.3(19) 2_655 2_655
C6A C7A C5A 168.0(19) . 2_655
C8A C7A C5A 79.0(16) . 2_655
C2A C7A C7A 49.6(15) 2_655 2_655
C4A C7A C7A 163(3) 2_655 2_655
C2A C7A C7A 41.5(18) . 2_655
C3A C7A C7A 121(2) 2_655 2_655
C6A C7A C7A 64.6(16) . 2_655
C8A C7A C7A 170(3) . 2_655
C5A C7A C7A 104(2) 2_655 2_655
C2A C7A C6A 101(2) 2_655 2_655
C4A C7A C6A 115(3) 2_655 2_655
C2A C7A C6A 10.4(14) . 2_655
C3A C7A C6A 170(3) 2_655 2_655
C6A C7A C6A 116.4(15) . 2_655
C8A C7A C6A 131.5(18) . 2_655
C5A C7A C6A 52.7(12) 2_655 2_655
C7A C7A C6A 51.8(13) 2_655 2_655
C4A C8A C3A 89(5) 2_655 2_655
C4A C8A C7A 34(5) 2_655 .
C3A C8A C7A 55.5(18) 2_655 .
C4A C8A C5A 18(5) 2_655 2_655
C3A C8A C5A 106.8(19) 2_655 2_655
C7A C8A C5A 51.5(10) . 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 1.964(2) .
Cu1 O2 1.964(2) 2_656
Cu1 O1 1.986(2) 2_656
Cu1 O1 1.986(2) .
Cu1 O01 2.285(3) 2_656
Cu1 O01 2.285(3) .
O1 C2 1.250(4) .
C1 F2 1.267(6) .
C1 F1 1.288(6) .
C1 F3 1.301(5) .
C1 C2 1.514(6) .
C2 C3 1.378(5) .
C3 C4 1.383(5) .
C4 O2 1.248(4) .
C4 C5 1.504(6) .
C5 F5 1.295(5) .
C5 F6 1.297(5) .
C5 F4 1.297(5) .
Cu2 O4 1.939(3) 2_545
Cu2 O4 1.939(3) .
Cu2 O3 1.995(3) 2_545
Cu2 O3 1.995(3) .
Cu2 N3 2.397(3) .
Cu2 N3 2.397(3) 2_545
O3 C7 1.244(4) .
C6 F7A 1.190(13) .
C6 F9 1.206(12) .
C6 F8A 1.230(17) .
C6 F7 1.273(12) .
C6 F9A 1.382(10) .
C6 F8 1.413(15) .
C6 C7 1.528(6) .
F7 F7A 0.89(3) .
F7 F9A 1.421(16) .
F8 F7A 1.28(4) .
F8 F8A 1.50(3) .
F9 F8A 0.72(3) .
F9 F9A 1.388(18) .
C7 C8 1.380(6) .
C8 C9 1.373(6) .
C9 O4 1.248(4) .
C9 C10 1.516(6) .
C10 F10 1.302(5) .
C10 F11 1.303(5) .
C10 F12 1.306(6) .
O01 N1 1.292(3) .
N1 C07 1.315(4) .
N1 C01 1.501(4) .
C01 C02 1.519(5) .
C01 C03 1.523(5) .
C01 C04 1.542(5) .
C04 N2 1.496(5) .
C04 C06 1.508(5) .
C04 C05 1.541(6) .
N2 O02 1.260(4) .
N2 C07 1.354(4) .
C07 C08 1.443(5) .
C08 C010 1.378(5) .
C08 C09 1.394(5) .
C09 N3 1.326(5) .
N3 N4 1.352(4) .
N4 C010 1.330(4) .
N4 C041 1.472(5) .
C041 C042 1.384(6) .
C042 C043 1.512(6) .
C043 C044 1.435(8) .
C1A C6A 1.08(3) 2_655
C1A C5A 1.27(3) 2_655
C1A C2A 1.497(10) .
C1A C3A 2.04(4) .
C2A C6A 0.47(3) 2_655
C2A C7A 1.06(3) 2_655
C2A C7A 1.22(3) .
C2A C3A 1.397(10) .
C2A C5A 1.46(4) 2_655
C2A C2A 1.63(5) 2_655
C2A C4A 2.01(4) .
C2A C4A 2.03(3) 2_655
C3A C6A 1.29(3) 2_655
C3A C8A 1.29(5) 2_655
C3A C7A 1.31(4) 2_655
C3A C4A 1.398(10) .
C4A C8A 0.56(4) 2_655
C4A C7A 1.07(4) 2_655
C4A C5A 1.402(10) .
C4A C2A 2.03(3) 2_655
C5A C1A 1.27(3) 2_655
C5A C6A 1.397(10) .
C5A C2A 1.46(4) 2_655
C5A C7A 1.53(3) 2_655
C5A C8A 1.92(4) 2_655
C6A C2A 0.47(3) 2_655
C6A C1A 1.08(3) 2_655
C6A C3A 1.29(3) 2_655
C6A C7A 1.402(10) .
C6A C7A 1.61(4) 2_655
C7A C2A 1.06(3) 2_655
C7A C4A 1.07(4) 2_655
C7A C3A 1.31(4) 2_655
C7A C8A 1.491(10) .
C7A C5A 1.53(3) 2_655
C7A C7A 1.60(4) 2_655
C7A C6A 1.61(4) 2_655
C8A C4A 0.56(4) 2_655
C8A C3A 1.29(5) 2_655
C8A C5A 1.92(4) 2_655
