#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325620.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_4325620
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                99.390(3)
_cell_angle_beta                 103.585(3)
_cell_angle_gamma                104.953(3)
_cell_formula_units_Z            2
_cell_length_a                   10.141(2)
_cell_length_b                   12.980(3)
_cell_length_c                   13.738(3)
_cell_measurement_reflns_used    4439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.28
_cell_volume                     1649.3(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12371
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+1.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                5432
_reflns_number_total             6641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_25.cif
_cod_data_source_block           oxyl150
_cod_database_code               4325620
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 0.02169(13) Uani 1 2 d S .
O1 O 0.3287(2) -0.15509(19) 0.45683(16) 0.0385(5) Uani 1 1 d . .
C1 C 0.1263(4) -0.2850(3) 0.4620(3) 0.0456(8) Uani 1 1 d . .
F1 F 0.0556(3) -0.3148(2) 0.36279(19) 0.0865(9) Uani 1 1 d . .
F2 F 0.2005(3) -0.35386(18) 0.4798(2) 0.0723(7) Uani 1 1 d . .
F3 F 0.0316(2) -0.30186(17) 0.5129(2) 0.0608(6) Uani 1 1 d . .
C2 C 0.2241(3) -0.1670(3) 0.4895(2) 0.0338(7) Uani 1 1 d . .
C3 C 0.1836(3) -0.0862(2) 0.5435(2) 0.0330(7) Uani 1 1 d . .
H3A H 0.1035 -0.1078 0.5685 0.040 Uiso 1 1 calc R .
C4 C 0.2546(3) 0.0228(2) 0.5618(2) 0.0292(6) Uani 1 1 d . .
C5 C 0.2019(3) 0.1050(3) 0.6206(3) 0.0357(7) Uani 1 1 d . .
F4 F 0.1835(2) 0.18141(16) 0.57054(17) 0.0495(5) Uani 1 1 d . .
F5 F 0.0803(2) 0.06120(16) 0.63937(18) 0.0530(6) Uani 1 1 d . .
F6 F 0.2970(2) 0.15649(17) 0.71151(16) 0.0516(5) Uani 1 1 d . .
O2 O 0.3618(2) 0.06913(17) 0.53576(17) 0.0334(5) Uani 1 1 d . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.02431(13) Uani 1 2 d S .
O3 O 0.0301(2) -0.42621(16) -0.11078(16) 0.0298(4) Uani 1 1 d . .
C6 C 0.0998(4) -0.3864(3) -0.2530(3) 0.0432(8) Uani 1 1 d . .
F7 F 0.1722(4) -0.4109(3) -0.3139(2) 0.1131(14) Uani 1 1 d . .
F8 F -0.0328(3) -0.4102(2) -0.30903(19) 0.0770(8) Uani 1 1 d . .
F9 F 0.1436(3) -0.27988(19) -0.2191(2) 0.0795(8) Uani 1 1 d . .
C7 C 0.1089(3) -0.4433(2) -0.1640(2) 0.0313(7) Uani 1 1 d . .
C8 C 0.2007(3) -0.5062(2) -0.1521(3) 0.0352(7) Uani 1 1 d . .
H8A H 0.2547 -0.5125 -0.1994 0.042 Uiso 1 1 calc R .
C9 C 0.2153(3) -0.5595(2) -0.0734(2) 0.0284(6) Uani 1 1 d . .
C10 C 0.3127(4) -0.6316(3) -0.0671(3) 0.0365(7) Uani 1 1 d . .
F10 F 0.3932(2) -0.62007(18) -0.13009(18) 0.0574(6) Uani 1 1 d . .
F11 F 0.2372(2) -0.73501(15) -0.08963(18) 0.0534(6) Uani 1 1 d . .
F12 F 0.3996(2) -0.60862(19) 0.02741(17) 0.0571(6) Uani 1 1 d . .
O4 O 0.1555(2) -0.56018(15) -0.00368(15) 0.0273(4) Uani 1 1 d . .
O01 O 0.4695(2) 0.01798(16) 0.35058(17) 0.0316(5) Uani 1 1 d . .
N1 N 0.3591(3) 0.03539(18) 0.2935(2) 0.0293(5) Uani 1 1 d . .
C01 C 0.3617(3) 0.1480(2) 0.2804(2) 0.0305(7) Uani 1 1 d . .
C02 C 0.4150(4) 0.2295(2) 0.3841(2) 0.0350(7) Uani 1 1 d . .
H02A H 0.5156 0.2378 0.4158 0.053 Uiso 1 1 calc R .
H02B H 0.3587 0.2028 0.4290 0.053 Uiso 1 1 calc R .
H02C H 0.4053 0.3007 0.3747 0.053 Uiso 1 1 calc R .
C03 C 0.4635(4) 0.1775(3) 0.2172(3) 0.0458(9) Uani 1 1 d . .
H03A H 0.5613 0.1896 0.2590 0.069 Uiso 1 1 calc R .
H03B H 0.4565 0.2447 0.1955 0.069 Uiso 1 1 calc R .
H03C H 0.4386 0.1174 0.1562 0.069 Uiso 1 1 calc R .
C04 C 0.2028(3) 0.1262(2) 0.2231(2) 0.0336(7) Uani 1 1 d . .
C05 C 0.1111(4) 0.1384(3) 0.2942(3) 0.0422(8) Uani 1 1 d . .
H05A H 0.0124 0.1242 0.2530 0.063 Uiso 1 1 calc R .
H05B H 0.1473 0.2131 0.3381 0.063 Uiso 1 1 calc R .
H05C H 0.1142 0.0856 0.3375 0.063 Uiso 1 1 calc R .
C06 C 0.1745(4) 0.1870(3) 0.1390(3) 0.0494(9) Uani 1 1 d . .
H06A H 0.0714 0.1677 0.1073 0.074 Uiso 1 1 calc R .
H06B H 0.2197 0.1663 0.0864 0.074 Uiso 1 1 calc R .
H06C H 0.2140 0.2663 0.1688 0.074 Uiso 1 1 calc R .
N2 N 0.1606(3) 0.0063(2) 0.1750(2) 0.0352(6) Uani 1 1 d . .
O02 O 0.0449(3) -0.04407(19) 0.10567(19) 0.0490(6) Uani 1 1 d . .
C07 C 0.2520(3) -0.0417(2) 0.2243(2) 0.0300(6) Uani 1 1 d . .
C08 C 0.2332(3) -0.1570(2) 0.2003(2) 0.0284(6) Uani 1 1 d . .
C09 C 0.1220(3) -0.2403(2) 0.1266(2) 0.0312(6) Uani 1 1 d . .
H09A H 0.0421 -0.2291 0.0826 0.037 Uiso 1 1 calc R .
N3 N 0.1425(3) -0.33668(19) 0.12624(19) 0.0312(6) Uani 1 1 d . .
N4 N 0.2672(3) -0.31583(19) 0.20011(19) 0.0285(5) Uani 1 1 d . .
C041 C 0.3157(4) -0.4079(3) 0.2230(3) 0.0435(8) Uani 1 1 d . .
H04A H 0.3340 -0.4450 0.1609 0.052 Uiso 1 1 calc R .
H04B H 0.2380 -0.4614 0.2377 0.052 Uiso 1 1 calc R .
C042 C 0.4455(3) -0.3780(2) 0.3107(2) 0.0314(6) Uani 1 1 d . .
H04C H 0.4283 -0.3414 0.3735 0.038 Uiso 1 1 calc R .
H04D H 0.5246 -0.3255 0.2965 0.038 Uiso 1 1 calc R .
C043 C 0.4876(4) -0.4787(3) 0.3290(3) 0.0389(8) Uani 1 1 d . .
H04E H 0.4112 -0.5278 0.3488 0.047 Uiso 1 1 calc R .
H04F H 0.4942 -0.5190 0.2635 0.047 Uiso 1 1 calc R .
C044 C 0.6261(4) -0.4543(3) 0.4105(3) 0.0505(9) Uani 1 1 d . .
H04G H 0.6460 -0.5231 0.4176 0.076 Uiso 1 1 calc R .
H04H H 0.6199 -0.4165 0.4763 0.076 Uiso 1 1 calc R .
H04I H 0.7031 -0.4073 0.3909 0.076 Uiso 1 1 calc R .
C010 C 0.3250(3) -0.2096(2) 0.2458(2) 0.0286(6) Uani 1 1 d . .
H01A H 0.4123 -0.1763 0.2992 0.034 Uiso 1 1 calc R .
C1A C 0.4472(10) -0.1753(7) 0.0404(7) 0.052(2) Uani 0.50 1 d PD 1
H1AA H 0.3496 -0.2207 0.0245 0.079 Uiso 0.50 1 d PR 1
H1AB H 0.4974 -0.2123 0.0027 0.079 Uiso 0.50 1 d PR 1
H1AC H 0.4929 -0.1608 0.1132 0.079 Uiso 0.50 1 d PR 1
C2A C 0.4555(9) -0.0699(11) 0.0092(13) 0.036(3) Uani 0.50 1 d PD 1
C3A C 0.3297(10) -0.0525(7) -0.0407(6) 0.0478(19) Uani 0.50 1 d PD 1
H3AA H 0.2393 -0.1072 -0.0526 0.057 Uiso 0.50 1 d PR 1
C4A C 0.3304(11) 0.0410(8) -0.0774(10) 0.051(3) Uani 0.50 1 d PD 1
H4AA H 0.2419 0.0521 -0.1106 0.061 Uiso 0.50 1 d PR 1
C5A C 0.4595(8) 0.1209(7) -0.0620(6) 0.0482(18) Uani 0.50 1 d PD 1
H5AA H 0.4621 0.1843 -0.0900 0.058 Uiso 0.50 1 d PR 1
C6A C 0.5838(10) 0.1042(11) -0.0101(13) 0.043(3) Uani 0.50 1 d PD 1
H6AA H 0.6730 0.1609 0.0033 0.052 Uiso 0.50 1 d PR 1
C7A C 0.5820(9) 0.0110(6) 0.0277(6) 0.0386(16) Uani 0.50 1 d PD 1
C8A C 0.7208(9) 0.0017(10) 0.0865(12) 0.057(3) Uani 0.50 1 d PD 1
H8AA H 0.7997 0.0638 0.0903 0.086 Uiso 0.50 1 d PR 1
H8AB H 0.7174 -0.0033 0.1551 0.086 Uiso 0.50 1 d PR 1
H8AC H 0.7332 -0.0640 0.0517 0.086 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 180.0 2_656 .
O2 Cu1 O01 98.08(8) 2_656 2_656
O2 Cu1 O01 81.93(8) . 2_656
O2 Cu1 O01 81.92(8) 2_656 .
O2 Cu1 O01 98.07(8) . .
O01 Cu1 O01 180.0 2_656 .
O2 Cu1 O1 93.55(9) 2_656 .
O2 Cu1 O1 86.45(9) . .
O01 Cu1 O1 86.13(8) 2_656 .
O01 Cu1 O1 93.87(8) . .
O2 Cu1 O1 86.45(9) 2_656 2_656
O2 Cu1 O1 93.55(9) . 2_656
O01 Cu1 O1 93.87(8) 2_656 2_656
O01 Cu1 O1 86.12(8) . 2_656
O1 Cu1 O1 180.0 . 2_656
C2 O1 Cu1 122.4(2) . .
F3 C1 F1 107.1(3) . .
F3 C1 F2 106.5(3) . .
F1 C1 F2 107.3(3) . .
F3 C1 C2 114.4(3) . .
F1 C1 C2 110.0(3) . .
F2 C1 C2 111.2(3) . .
O1 C2 C3 127.9(3) . .
O1 C2 C1 114.3(3) . .
C3 C2 C1 117.8(3) . .
C4 C3 C2 122.4(3) . .
O2 C4 C3 129.4(3) . .
O2 C4 C5 112.0(3) . .
C3 C4 C5 118.7(3) . .
F5 C5 F4 107.2(3) . .
F5 C5 F6 106.6(3) . .
F4 C5 F6 106.8(3) . .
F5 C5 C4 114.2(3) . .
F4 C5 C4 111.4(3) . .
F6 C5 C4 110.4(3) . .
C4 O2 Cu1 125.5(2) . .
O4 Cu2 O4 180.0 2_545 .
O4 Cu2 O3 92.07(8) 2_545 2_545
O4 Cu2 O3 87.94(8) . 2_545
O4 Cu2 O3 87.93(8) 2_545 .
O4 Cu2 O3 92.07(8) . .
O3 Cu2 O3 180.0 2_545 .
O4 Cu2 N3 95.28(8) 2_545 2_545
O4 Cu2 N3 84.72(8) . 2_545
O3 Cu2 N3 90.55(8) 2_545 2_545
O3 Cu2 N3 89.45(8) . 2_545
O4 Cu2 N3 84.72(8) 2_545 .
O4 Cu2 N3 95.28(8) . .
O3 Cu2 N3 89.45(8) 2_545 .
O3 Cu2 N3 90.55(8) . .
N3 Cu2 N3 180.0 2_545 .
C7 O3 Cu2 123.93(19) . .
F7 C6 F9 107.6(3) . .
F7 C6 F8 107.6(4) . .
F9 C6 F8 105.0(3) . .
F7 C6 C7 114.1(3) . .
F9 C6 C7 111.1(3) . .
F8 C6 C7 110.9(3) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 113.6(3) . .
C8 C7 C6 118.1(3) . .
C9 C8 C7 121.5(3) . .
O4 C9 C8 128.7(3) . .
O4 C9 C10 112.1(3) . .
C8 C9 C10 119.1(3) . .
F11 C10 F10 107.7(3) . .
F11 C10 F12 107.3(3) . .
F10 C10 F12 107.1(3) . .
F11 C10 C9 110.3(3) . .
F10 C10 C9 113.4(3) . .
F12 C10 C9 110.7(3) . .
C9 O4 Cu2 124.09(19) . .
N1 O01 Cu1 126.59(17) . .
O01 N1 C07 124.4(2) . .
O01 N1 C01 121.4(2) . .
C07 N1 C01 112.2(2) . .
N1 C01 C03 105.9(2) . .
N1 C01 C02 110.6(2) . .
C03 C01 C02 110.0(3) . .
N1 C01 C04 100.2(2) . .
C03 C01 C04 114.8(3) . .
C02 C01 C04 114.5(3) . .
N2 C04 C05 106.1(2) . .
N2 C04 C06 109.1(3) . .
C05 C04 C06 110.9(3) . .
N2 C04 C01 100.3(2) . .
C05 C04 C01 113.8(3) . .
C06 C04 C01 115.6(3) . .
O02 N2 C07 125.2(3) . .
O02 N2 C04 122.7(3) . .
C07 N2 C04 111.6(2) . .
N1 C07 N2 108.6(2) . .
N1 C07 C08 127.1(3) . .
N2 C07 C08 124.2(3) . .
C010 C08 C09 105.0(2) . .
C010 C08 C07 126.6(3) . .
C09 C08 C07 128.4(3) . .
N3 C09 C08 111.0(3) . .
C09 N3 N4 105.3(2) . .
C09 N3 Cu2 123.7(2) . .
N4 N3 Cu2 130.36(18) . .
C010 N4 N3 112.2(2) . .
C010 N4 C041 129.1(3) . .
N3 N4 C041 118.7(2) . .
N4 C041 C042 114.7(3) . .
C041 C042 C043 111.0(3) . .
C044 C043 C042 114.3(3) . .
N4 C010 C08 106.6(3) . .
C5A C1A C6A 80.8(8) 2_655 2_655
C5A C1A C2A 63.6(7) 2_655 .
C6A C1A C2A 17.6(6) 2_655 .
C6A C2A C7A 115.9(18) 2_655 2_655
C6A C2A C5A 81.0(17) 2_655 2_655
C7A C2A C5A 163.0(11) 2_655 2_655
C6A C2A C7A 164(2) 2_655 .
C7A C2A C7A 79.7(10) 2_655 .
C5A C2A C7A 83.4(6) 2_655 .
C6A C2A C3A 76.9(16) 2_655 .
C7A C2A C3A 39.0(5) 2_655 .
C5A C2A C3A 157.8(10) 2_655 .
C7A C2A C3A 118.6(10) . .
C6A C2A C1A 42.2(15) 2_655 .
C7A C2A C1A 157.5(11) 2_655 .
C5A C2A C1A 39.4(5) 2_655 .
C7A C2A C1A 122.7(8) . .
C3A C2A C1A 118.7(9) . .
C6A C2A C2A 161(2) 2_655 2_655
C7A C2A C2A 45.4(7) 2_655 2_655
C5A C2A C2A 117.6(9) 2_655 2_655
C7A C2A C2A 34.2(5) . 2_655
C3A C2A C2A 84.4(8) . 2_655
C1A C2A C2A 156.8(9) . 2_655
C7A C3A C8A 96.3(11) 2_655 2_655
C7A C3A C6A 72.8(7) 2_655 2_655
C8A C3A C6A 168.2(12) 2_655 2_655
C7A C3A C4A 70.6(10) 2_655 .
C8A C3A C4A 26.2(6) 2_655 .
C6A C3A C4A 143.4(10) 2_655 .
C7A C3A C2A 51.1(7) 2_655 .
C8A C3A C2A 147.1(11) 2_655 .
C6A C3A C2A 21.7(5) 2_655 .
C4A C3A C2A 121.7(10) . .
C8A C4A C7A 88.6(17) 2_655 2_655
C8A C4A C3A 52.2(15) 2_655 .
C7A C4A C3A 37.0(5) 2_655 .
C8A C4A C5A 168(3) 2_655 .
C7A C4A C5A 82.4(8) 2_655 .
C3A C4A C5A 119.5(10) . .
C1A C5A C2A 77.0(7) 2_655 2_655
C1A C5A C6A 55.5(7) 2_655 .
C2A C5A C6A 21.8(5) 2_655 .
C1A C5A C4A 171.1(11) 2_655 .
C2A C5A C4A 96.7(8) 2_655 .
C6A C5A C4A 118.5(9) . .
C1A C5A C7A 125.3(8) 2_655 2_655
C2A C5A C7A 48.4(5) 2_655 2_655
C6A C5A C7A 70.1(6) . 2_655
C4A C5A C7A 48.4(6) . 2_655
C1A C5A C8A 170.3(9) 2_655 2_655
C2A C5A C8A 94.1(6) 2_655 2_655
C6A C5A C8A 115.8(7) . 2_655
C4A C5A C8A 3.7(8) . 2_655
C7A C5A C8A 45.7(3) 2_655 2_655
C2A C6A C1A 120.3(19) 2_655 2_655
C2A C6A C3A 81.5(16) 2_655 2_655
C1A C6A C3A 157.4(12) 2_655 2_655
C2A C6A C5A 77.2(17) 2_655 .
C1A C6A C5A 43.7(6) 2_655 .
C3A C6A C5A 158.7(11) 2_655 .
C2A C6A C7A 44.5(14) 2_655 .
C1A C6A C7A 163.9(11) 2_655 .
C3A C6A C7A 37.0(4) 2_655 .
C5A C6A C7A 121.7(10) . .
C2A C6A C7A 11.7(17) 2_655 2_655
C1A C6A C7A 109.4(8) 2_655 2_655
C3A C6A C7A 92.7(8) 2_655 2_655
C5A C6A C7A 65.9(5) . 2_655
C7A C6A C7A 55.8(7) . 2_655
C3A C7A C2A 89.9(8) 2_655 2_655
C3A C7A C2A 168.9(11) 2_655 .
C2A C7A C2A 100.3(10) 2_655 .
C3A C7A C4A 72.3(8) 2_655 2_655
C2A C7A C4A 162.2(10) 2_655 2_655
C2A C7A C4A 97.3(7) . 2_655
C3A C7A C6A 70.2(8) 2_655 .
C2A C7A C6A 19.6(6) 2_655 .
C2A C7A C6A 119.9(10) . .
C4A C7A C6A 142.6(8) 2_655 .
C3A C7A C8A 48.1(9) 2_655 .
C2A C7A C8A 137.7(10) 2_655 .
C2A C7A C8A 121.9(7) . .
C4A C7A C8A 24.7(5) 2_655 .
C6A C7A C8A 118.2(9) . .
C3A C7A C7A 147.8(12) 2_655 2_655
C2A C7A C7A 58.2(8) 2_655 2_655
C2A C7A C7A 42.2(6) . 2_655
C4A C7A C7A 139.5(9) 2_655 2_655
C6A C7A C7A 77.8(7) . 2_655
C8A C7A C7A 164.1(9) . 2_655
C3A C7A C5A 121.5(9) 2_655 2_655
C2A C7A C5A 148.5(9) 2_655 2_655
C2A C7A C5A 48.2(5) . 2_655
C4A C7A C5A 49.2(4) 2_655 2_655
C6A C7A C5A 168.0(8) . 2_655
C8A C7A C5A 73.7(5) . 2_655
C7A C7A C5A 90.4(6) 2_655 2_655
C3A C7A C6A 165.2(11) 2_655 2_655
C2A C7A C6A 104.6(9) 2_655 2_655
C2A C7A C6A 4.4(6) . 2_655
C4A C7A C6A 93.1(6) 2_655 2_655
C6A C7A C6A 124.2(7) . 2_655
C8A C7A C6A 117.6(7) . 2_655
C7A C7A C6A 46.4(4) 2_655 2_655
C5A C7A C6A 43.9(4) 2_655 2_655
C4A C8A C3A 101.6(17) 2_655 2_655
C4A C8A C7A 66.7(15) 2_655 .
C3A C8A C7A 35.7(5) 2_655 .
C4A C8A C5A 8.2(19) 2_655 2_655
C3A C8A C5A 96.1(7) 2_655 2_655
C7A C8A C5A 60.6(5) . 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 1.959(2) 2_656
Cu1 O2 1.959(2) .
Cu1 O01 2.064(2) 2_656
Cu1 O01 2.064(2) .
Cu1 O1 2.178(2) .
Cu1 O1 2.178(2) 2_656
O1 C2 1.230(4) .
C1 F3 1.310(4) .
C1 F1 1.322(4) .
C1 F2 1.325(4) .
C1 C2 1.525(5) .
C2 C3 1.389(4) .
C3 C4 1.363(4) .
C4 O2 1.260(3) .
C4 C5 1.514(4) .
C5 F5 1.322(3) .
C5 F4 1.322(4) .
C5 F6 1.329(4) .
Cu2 O4 1.9390(19) 2_545
Cu2 O4 1.9390(19) .
Cu2 O3 1.967(2) 2_545
Cu2 O3 1.967(2) .
Cu2 N3 2.373(2) 2_545
Cu2 N3 2.373(2) .
O3 C7 1.239(3) .
C6 F7 1.290(4) .
C6 F9 1.305(4) .
C6 F8 1.311(4) .
C6 C7 1.525(4) .
C7 C8 1.387(4) .
C8 C9 1.376(4) .
C9 O4 1.248(3) .
C9 C10 1.524(4) .
C10 F11 1.306(4) .
C10 F10 1.322(4) .
C10 F12 1.324(4) .
O01 N1 1.302(3) .
N1 C07 1.315(4) .
N1 C01 1.496(3) .
C01 C03 1.514(4) .
C01 C02 1.514(4) .
C01 C04 1.547(5) .
C04 N2 1.493(4) .
C04 C05 1.516(4) .
C04 C06 1.516(4) .
N2 O02 1.260(3) .
N2 C07 1.358(4) .
C07 C08 1.432(4) .
C08 C010 1.385(4) .
C08 C09 1.393(4) .
C09 N3 1.320(4) .
N3 N4 1.354(3) .
N4 C010 1.329(4) .
N4 C041 1.457(4) .
C041 C042 1.474(4) .
C042 C043 1.517(4) .
C043 C044 1.497(5) .
C1A C5A 0.968(10) 2_655
C1A C6A 1.155(12) 2_655
C1A C2A 1.486(8) .
C2A C6A 0.520(12) 2_655
C2A C7A 1.082(11) 2_655
C2A C5A 1.366(13) 2_655
C2A C7A 1.370(13) .
C2A C3A 1.391(8) .
C2A C2A 1.89(2) 2_655
C3A C7A 0.876(9) 2_655
C3A C8A 1.118(14) 2_655
C3A C6A 1.370(12) 2_655
C3A C4A 1.386(8) .
C4A C8A 0.625(11) 2_655
C4A C7A 1.372(15) 2_655
C4A C5A 1.389(8) .
C5A C1A 0.968(10) 2_655
C5A C2A 1.366(13) 2_655
C5A C6A 1.383(8) .
C5A C7A 1.820(11) 2_655
C5A C8A 2.005(12) 2_655
C6A C2A 0.519(12) 2_655
C6A C1A 1.155(12) 2_655
C6A C3A 1.370(12) 2_655
C6A C7A 1.390(8) .
C6A C7A 1.875(14) 2_655
C7A C3A 0.876(9) 2_655
C7A C2A 1.083(11) 2_655
C7A C4A 1.372(15) 2_655
C7A C8A 1.494(8) .
C7A C7A 1.586(17) 2_655
C7A C5A 1.820(11) 2_655
C7A C6A 1.875(14) 2_655
C8A C4A 0.625(11) 2_655
C8A C3A 1.118(14) 2_655
C8A C5A 2.005(12) 2_655
