#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325618.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_4325618
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                99.469(3)
_cell_angle_beta                 103.364(2)
_cell_angle_gamma                105.094(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0757(18)
_cell_length_b                   13.044(2)
_cell_length_c                   13.736(3)
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.30
_cell_volume                     1646.6(5)
_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      60(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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0550
_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            12426
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0422
_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)+(0.0470P)²+0.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                5726
_reflns_number_total             6688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_23.cif
_cod_data_source_block           oxyl060
_cod_original_cell_volume        1646.5(5)
_cod_database_code               4325618
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 0.01356(11) Uani 1 2 d S .
O1 O 0.31652(18) -0.16269(13) 0.45322(13) 0.0186(4) Uani 1 1 d . .
C1 C 0.1107(3) -0.2905(2) 0.46251(19) 0.0192(5) Uani 1 1 d . .
F1 F 0.03331(17) -0.32037(12) 0.36306(12) 0.0321(4) Uani 1 1 d . .
F2 F 0.18539(16) -0.36093(12) 0.47668(13) 0.0276(4) Uani 1 1 d . .
F3 F 0.01846(15) -0.30500(12) 0.51863(12) 0.0255(3) Uani 1 1 d . .
C2 C 0.2126(3) -0.17249(19) 0.48825(18) 0.0164(5) Uani 1 1 d . .
C3 C 0.1751(3) -0.0889(2) 0.54507(18) 0.0179(5) Uani 1 1 d . .
H3A H 0.0970 -0.1086 0.5732 0.021 Uiso 1 1 calc R .
C4 C 0.2490(2) 0.02003(19) 0.56047(17) 0.0153(5) Uani 1 1 d . .
C5 C 0.2006(3) 0.1050(2) 0.62304(19) 0.0185(5) Uani 1 1 d . .
F4 F 0.18330(15) 0.18305(11) 0.57349(11) 0.0230(3) Uani 1 1 d . .
F5 F 0.07715(15) 0.06272(12) 0.64407(12) 0.0245(3) Uani 1 1 d . .
F6 F 0.30038(15) 0.15455(11) 0.71348(11) 0.0224(3) Uani 1 1 d . .
O2 O 0.35496(17) 0.06546(13) 0.53032(13) 0.0169(3) Uani 1 1 d . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.01349(11) Uani 1 2 d S .
O3 O 0.03140(17) -0.42371(13) -0.10928(13) 0.0164(3) Uani 1 1 d . .
C6 C 0.0992(3) -0.3832(2) -0.2533(2) 0.0216(5) Uani 1 1 d . .
F7 F 0.1762(2) -0.40612(16) -0.31582(13) 0.0409(5) Uani 1 1 d . .
F8 F -0.03693(17) -0.41050(13) -0.31001(12) 0.0306(4) Uani 1 1 d . .
F9 F 0.14404(18) -0.27464(12) -0.21726(12) 0.0319(4) Uani 1 1 d . .
C7 C 0.1111(2) -0.44064(19) -0.16425(18) 0.0167(5) Uani 1 1 d . .
C8 C 0.2038(3) -0.5043(2) -0.15455(19) 0.0191(5) Uani 1 1 d . .
H8A H 0.2569 -0.5110 -0.2028 0.023 Uiso 1 1 calc R .
C9 C 0.2191(2) -0.55772(18) -0.07468(18) 0.0155(5) Uani 1 1 d . .
C10 C 0.3178(3) -0.6302(2) -0.06962(19) 0.0184(5) Uani 1 1 d . .
F10 F 0.39586(16) -0.62105(12) -0.13645(12) 0.0262(3) Uani 1 1 d . .
F11 F 0.23952(16) -0.73471(11) -0.08984(12) 0.0245(3) Uani 1 1 d . .
F12 F 0.40951(16) -0.60530(12) 0.02477(11) 0.0254(3) Uani 1 1 d . .
O4 O 0.15906(17) -0.55888(13) -0.00398(12) 0.0155(3) Uani 1 1 d . .
O01 O 0.47433(17) 0.01782(13) 0.35543(12) 0.0158(3) Uani 1 1 d . .
N1 N 0.3640(2) 0.03638(16) 0.29802(15) 0.0156(4) Uani 1 1 d . .
C01 C 0.3689(3) 0.14949(19) 0.28455(19) 0.0171(5) Uani 1 1 d . .
C02 C 0.4234(3) 0.23193(19) 0.38852(19) 0.0194(5) Uani 1 1 d . .
H02A H 0.5245 0.2400 0.4200 0.029 Uiso 1 1 calc R .
H02B H 0.3666 0.2061 0.4337 0.029 Uiso 1 1 calc R .
H02C H 0.4143 0.3028 0.3787 0.029 Uiso 1 1 calc R .
C03 C 0.4752(3) 0.1777(2) 0.2212(2) 0.0216(5) Uani 1 1 d . .
H03A H 0.5729 0.1896 0.2639 0.032 Uiso 1 1 calc R .
H03B H 0.4697 0.2442 0.1985 0.032 Uiso 1 1 calc R .
H03C H 0.4507 0.1171 0.1608 0.032 Uiso 1 1 calc R .
C04 C 0.2099(3) 0.12916(19) 0.22591(19) 0.0181(5) Uani 1 1 d . .
C05 C 0.1151(3) 0.1426(2) 0.2965(2) 0.0225(5) Uani 1 1 d . .
H05A H 0.0163 0.1283 0.2545 0.034 Uiso 1 1 calc R .
H05B H 0.1512 0.2174 0.3396 0.034 Uiso 1 1 calc R .
H05C H 0.1170 0.0907 0.3405 0.034 Uiso 1 1 calc R .
C06 C 0.1844(3) 0.1907(2) 0.1411(2) 0.0250(6) Uani 1 1 d . .
H06A H 0.0810 0.1721 0.1086 0.038 Uiso 1 1 calc R .
H06B H 0.2310 0.1698 0.0892 0.038 Uiso 1 1 calc R .
H06C H 0.2247 0.2696 0.1712 0.038 Uiso 1 1 calc R .
N2 N 0.1644(2) 0.00832(16) 0.17717(15) 0.0186(4) Uani 1 1 d . .
O02 O 0.0488(2) -0.04088(14) 0.10630(14) 0.0260(4) Uani 1 1 d . .
C07 C 0.2550(3) -0.04063(19) 0.22732(18) 0.0159(5) Uani 1 1 d . .
C08 C 0.2346(3) -0.15630(19) 0.20340(18) 0.0159(5) Uani 1 1 d . .
C09 C 0.1212(3) -0.23949(19) 0.12948(18) 0.0165(5) Uani 1 1 d . .
H09A H 0.0410 -0.2280 0.0859 0.020 Uiso 1 1 calc R .
N3 N 0.1408(2) -0.33658(16) 0.12859(15) 0.0166(4) Uani 1 1 d . .
N4 N 0.2671(2) -0.31618(16) 0.20256(15) 0.0156(4) Uani 1 1 d . .
C041 C 0.3156(3) -0.40905(19) 0.2244(2) 0.0211(5) Uani 1 1 d . .
H04A H 0.3363 -0.4446 0.1627 0.025 Uiso 1 1 calc R .
H04B H 0.2367 -0.4633 0.2375 0.025 Uiso 1 1 calc R .
C042 C 0.4468(3) -0.37825(19) 0.31501(18) 0.0174(5) Uani 1 1 d . .
H04C H 0.4272 -0.3435 0.3776 0.021 Uiso 1 1 calc R .
H04D H 0.5272 -0.3249 0.3025 0.021 Uiso 1 1 calc R .
C043 C 0.4883(3) -0.4805(2) 0.3314(2) 0.0198(5) Uani 1 1 d . .
H04E H 0.4108 -0.5301 0.3502 0.024 Uiso 1 1 calc R .
H04F H 0.4959 -0.5193 0.2657 0.024 Uiso 1 1 calc R .
C044 C 0.6293(3) -0.4560(2) 0.4148(2) 0.0243(6) Uani 1 1 d . .
H04G H 0.6488 -0.5247 0.4217 0.036 Uiso 1 1 calc R .
H04H H 0.6223 -0.4187 0.4806 0.036 Uiso 1 1 calc R .
H04I H 0.7074 -0.4091 0.3958 0.036 Uiso 1 1 calc R .
C010 C 0.3269(3) -0.20973(19) 0.24850(18) 0.0156(5) Uani 1 1 d . .
H01A H 0.4150 -0.1769 0.3015 0.019 Uiso 1 1 calc R .
C1A C 0.4483(7) -0.1759(4) 0.0402(4) 0.0241(11) Uani 0.50 1 d PD 1
H1AA H 0.3507 -0.2213 0.0243 0.036 Uiso 0.50 1 d PR 1
H1AB H 0.4985 -0.2129 0.0025 0.036 Uiso 0.50 1 d PR 1
H1AC H 0.4940 -0.1615 0.1130 0.036 Uiso 0.50 1 d PR 1
C2A C 0.4536(7) -0.0693(7) 0.0100(9) 0.0185(18) Uani 0.50 1 d PD 1
C3A C 0.3273(7) -0.0514(5) -0.0397(4) 0.0228(12) Uani 0.50 1 d PD 1
H3AA H 0.2369 -0.1062 -0.0516 0.027 Uiso 0.50 1 d PR 1
C4A C 0.3271(8) 0.0422(5) -0.0760(6) 0.0229(16) Uani 0.50 1 d PD 1
H4AA H 0.2386 0.0533 -0.1092 0.027 Uiso 0.50 1 d PR 1
C5A C 0.4598(6) 0.1213(5) -0.0612(4) 0.0251(11) Uani 0.50 1 d PD 1
H5AA H 0.4624 0.1847 -0.0892 0.030 Uiso 0.50 1 d PR 1
C6A C 0.5847(7) 0.1043(7) -0.0100(8) 0.0176(19) Uani 0.50 1 d PD 1
H6AA H 0.6740 0.1609 0.0034 0.021 Uiso 0.50 1 d PR 1
C7A C 0.5856(6) 0.0117(4) 0.0272(4) 0.0192(11) Uani 0.50 1 d PD 1
C8A C 0.7238(7) -0.0010(6) 0.0843(7) 0.0265(17) Uani 0.50 1 d PD 1
H8AA H 0.8027 0.0611 0.0882 0.040 Uiso 0.50 1 d PR 1
H8AB H 0.7204 -0.0060 0.1529 0.040 Uiso 0.50 1 d PR 1
H8AC H 0.7362 -0.0667 0.0496 0.040 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 82.87(6) 2_656 .
O2 Cu1 O01 97.12(6) . .
O2 Cu1 O01 97.12(6) 2_656 2_656
O2 Cu1 O01 82.88(6) . 2_656
O01 Cu1 O01 180.0 . 2_656
O2 Cu1 O1 95.37(6) 2_656 .
O2 Cu1 O1 84.64(6) . .
O01 Cu1 O1 94.06(6) . .
O01 Cu1 O1 85.94(6) 2_656 .
O2 Cu1 O1 84.64(6) 2_656 2_656
O2 Cu1 O1 95.36(6) . 2_656
O01 Cu1 O1 85.94(6) . 2_656
O01 Cu1 O1 94.05(6) 2_656 2_656
O1 Cu1 O1 180.0 . 2_656
C2 O1 Cu1 120.95(15) . .
F3 C1 F2 107.28(19) . .
F3 C1 F1 107.4(2) . .
F2 C1 F1 107.0(2) . .
F3 C1 C2 114.1(2) . .
F2 C1 C2 110.7(2) . .
F1 C1 C2 110.04(19) . .
O1 C2 C3 127.9(2) . .
O1 C2 C1 114.5(2) . .
C3 C2 C1 117.5(2) . .
C4 C3 C2 121.7(2) . .
O2 C4 C3 130.4(2) . .
O2 C4 C5 111.6(2) . .
C3 C4 C5 118.0(2) . .
F6 C5 F5 106.94(19) . .
F6 C5 F4 107.07(19) . .
F5 C5 F4 107.18(19) . .
F6 C5 C4 110.12(19) . .
F5 C5 C4 114.0(2) . .
F4 C5 C4 111.20(19) . .
C4 O2 Cu1 125.90(15) . .
O4 Cu2 O4 180.0 . 2_545
O4 Cu2 O3 87.80(7) . 2_545
O4 Cu2 O3 92.20(7) 2_545 2_545
O4 Cu2 O3 92.20(7) . .
O4 Cu2 O3 87.80(7) 2_545 .
O3 Cu2 O3 180.0 2_545 .
O4 Cu2 N3 84.35(7) . 2_545
O4 Cu2 N3 95.65(7) 2_545 2_545
O3 Cu2 N3 90.29(7) 2_545 2_545
O3 Cu2 N3 89.70(7) . 2_545
O4 Cu2 N3 95.65(7) . .
O4 Cu2 N3 84.35(7) 2_545 .
O3 Cu2 N3 89.71(7) 2_545 .
O3 Cu2 N3 90.29(7) . .
N3 Cu2 N3 180.0 2_545 .
C7 O3 Cu2 123.82(15) . .
F8 C6 F7 107.9(2) . .
F8 C6 F9 106.8(2) . .
F7 C6 F9 107.1(2) . .
F8 C6 C7 110.7(2) . .
F7 C6 C7 113.4(2) . .
F9 C6 C7 110.7(2) . .
O3 C7 C8 128.7(2) . .
O3 C7 C6 113.0(2) . .
C8 C7 C6 118.4(2) . .
C9 C8 C7 120.6(2) . .
O4 C9 C8 129.2(2) . .
O4 C9 C10 112.1(2) . .
C8 C9 C10 118.7(2) . .
F11 C10 F12 107.48(19) . .
F11 C10 F10 107.67(19) . .
F12 C10 F10 107.40(19) . .
F11 C10 C9 109.75(19) . .
F12 C10 C9 110.78(19) . .
F10 C10 C9 113.5(2) . .
C9 O4 Cu2 123.83(15) . .
N1 O01 Cu1 126.10(13) . .
O01 N1 C07 124.3(2) . .
O01 N1 C01 121.54(18) . .
C07 N1 C01 112.07(19) . .
N1 C01 C02 110.88(19) . .
N1 C01 C03 105.48(19) . .
C02 C01 C03 109.6(2) . .
N1 C01 C04 100.49(18) . .
C02 C01 C04 114.9(2) . .
C03 C01 C04 114.7(2) . .
N2 C04 C06 109.1(2) . .
N2 C04 C05 105.92(19) . .
C06 C04 C05 110.6(2) . .
N2 C04 C01 100.61(18) . .
C06 C04 C01 115.8(2) . .
C05 C04 C01 113.8(2) . .
O02 N2 C07 125.5(2) . .
O02 N2 C04 122.88(19) . .
C07 N2 C04 111.25(19) . .
N1 C07 N2 108.6(2) . .
N1 C07 C08 126.9(2) . .
N2 C07 C08 124.4(2) . .
C010 C08 C09 104.9(2) . .
C010 C08 C07 126.7(2) . .
C09 C08 C07 128.3(2) . .
N3 C09 C08 111.0(2) . .
C09 N3 N4 105.27(19) . .
C09 N3 Cu2 124.22(16) . .
N4 N3 Cu2 129.60(14) . .
C010 N4 N3 112.16(19) . .
C010 N4 C041 129.2(2) . .
N3 N4 C041 118.60(19) . .
N4 C041 C042 113.9(2) . .
C041 C042 C043 109.9(2) . .
C044 C043 C042 113.7(2) . .
N4 C010 C08 106.7(2) . .
C5A C1A C6A 80.3(5) 2_655 2_655
C5A C1A C2A 63.4(5) 2_655 .
C6A C1A C2A 17.1(4) 2_655 .
C6A C2A C7A 116.1(16) 2_655 2_655
C6A C2A C5A 80.1(14) 2_655 2_655
C7A C2A C5A 163.8(8) 2_655 2_655
C6A C2A C3A 78.3(14) 2_655 .
C7A C2A C3A 37.8(4) 2_655 .
C5A C2A C3A 158.3(7) 2_655 .
C6A C2A C7A 162.8(16) 2_655 .
C7A C2A C7A 81.1(7) 2_655 .
C5A C2A C7A 82.7(5) 2_655 .
C3A C2A C7A 118.9(7) . .
C6A C2A C1A 42.1(12) 2_655 .
C7A C2A C1A 157.5(8) 2_655 .
C5A C2A C1A 38.4(3) 2_655 .
C3A C2A C1A 120.2(6) . .
C7A C2A C1A 120.9(6) . .
C6A C2A C2A 163.0(17) 2_655 2_655
C7A C2A C2A 47.0(5) 2_655 2_655
C5A C2A C2A 116.9(7) 2_655 2_655
C3A C2A C2A 84.7(6) . 2_655
C7A C2A C2A 34.2(4) . 2_655
C1A C2A C2A 154.8(7) . 2_655
C7A C3A C8A 96.6(7) 2_655 2_655
C7A C3A C6A 72.2(5) 2_655 2_655
C8A C3A C6A 168.0(7) 2_655 2_655
C7A C3A C4A 71.6(6) 2_655 .
C8A C3A C4A 25.5(4) 2_655 .
C6A C3A C4A 143.8(7) 2_655 .
C7A C3A C2A 50.9(5) 2_655 .
C8A C3A C2A 147.3(7) 2_655 .
C6A C3A C2A 21.3(3) 2_655 .
C4A C3A C2A 122.4(7) . .
C8A C4A C7A 88.1(11) 2_655 2_655
C8A C4A C3A 52.7(10) 2_655 .
C7A C4A C3A 35.9(3) 2_655 .
C8A C4A C5A 168.0(16) 2_655 .
C7A C4A C5A 82.4(5) 2_655 .
C3A C4A C5A 118.3(6) . .
C1A C5A C2A 78.1(5) 2_655 2_655
C1A C5A C6A 56.8(5) 2_655 .
C2A C5A C6A 21.5(4) 2_655 .
C1A C5A C4A 171.3(7) 2_655 .
C2A C5A C4A 97.6(6) 2_655 .
C6A C5A C4A 119.1(6) . .
C1A C5A C7A 127.2(6) 2_655 2_655
C2A C5A C7A 49.4(4) 2_655 2_655
C6A C5A C7A 70.9(4) . 2_655
C4A C5A C7A 48.3(4) . 2_655
C1A C5A C8A 171.2(6) 2_655 2_655
C2A C5A C8A 94.8(5) 2_655 2_655
C6A C5A C8A 116.3(5) . 2_655
C4A C5A C8A 3.6(5) . 2_655
C7A C5A C8A 45.5(3) 2_655 2_655
C2A C6A C1A 120.9(16) 2_655 2_655
C2A C6A C5A 78.4(14) 2_655 .
C1A C6A C5A 42.9(4) 2_655 .
C2A C6A C3A 80.4(14) 2_655 2_655
C1A C6A C3A 158.2(8) 2_655 2_655
C5A C6A C3A 158.8(7) . 2_655
C2A C6A C7A 44.5(12) 2_655 .
C1A C6A C7A 164.4(7) 2_655 .
C5A C6A C7A 122.9(6) . .
C3A C6A C7A 35.9(3) 2_655 .
C2A C6A C7A 12.6(12) 2_655 2_655
C1A C6A C7A 108.4(6) 2_655 2_655
C5A C6A C7A 65.8(4) . 2_655
C3A C6A C7A 93.0(5) 2_655 2_655
C7A C6A C7A 57.1(5) . 2_655
C3A C7A C2A 91.3(6) 2_655 2_655
C3A C7A C4A 72.5(6) 2_655 2_655
C2A C7A C4A 163.8(7) 2_655 2_655
C3A C7A C6A 71.9(6) 2_655 .
C2A C7A C6A 19.5(5) 2_655 .
C4A C7A C6A 144.4(6) 2_655 .
C3A C7A C2A 169.3(7) 2_655 .
C2A C7A C2A 98.9(7) 2_655 .
C4A C7A C2A 97.2(5) 2_655 .
C6A C7A C2A 118.3(6) . .
C3A C7A C8A 48.8(5) 2_655 .
C2A C7A C8A 140.0(7) 2_655 .
C4A C7A C8A 24.1(3) 2_655 .
C6A C7A C8A 120.5(6) . .
C2A C7A C8A 121.2(5) . .
C3A C7A C7A 149.3(8) 2_655 2_655
C2A C7A C7A 58.1(6) 2_655 2_655
C4A C7A C7A 137.9(6) 2_655 2_655
C6A C7A C7A 77.6(5) . 2_655
C2A C7A C7A 40.8(4) . 2_655
C8A C7A C7A 161.9(6) . 2_655
C3A C7A C5A 121.8(6) 2_655 2_655
C2A C7A C5A 146.7(7) 2_655 2_655
C4A C7A C5A 49.3(3) 2_655 2_655
C6A C7A C5A 166.2(5) . 2_655
C2A C7A C5A 47.9(4) . 2_655
C8A C7A C5A 73.3(4) . 2_655
C7A C7A C5A 88.6(4) 2_655 2_655
C3A C7A C6A 164.9(7) 2_655 2_655
C2A C7A C6A 103.4(7) 2_655 2_655
C4A C7A C6A 92.6(5) 2_655 2_655
C6A C7A C6A 122.9(5) . 2_655
C2A C7A C6A 4.6(4) . 2_655
C8A C7A C6A 116.6(5) . 2_655
C7A C7A C6A 45.3(3) 2_655 2_655
C5A C7A C6A 43.3(3) 2_655 2_655
C4A C8A C3A 101.8(13) 2_655 2_655
C4A C8A C7A 67.8(11) 2_655 .
C3A C8A C7A 34.6(4) 2_655 .
C4A C8A C5A 8.4(11) 2_655 2_655
C3A C8A C5A 95.8(5) 2_655 2_655
C7A C8A C5A 61.3(3) . 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 1.9627(16) 2_656
Cu1 O2 1.9627(16) .
Cu1 O01 2.0025(16) .
Cu1 O01 2.0025(16) 2_656
Cu1 O1 2.3006(17) .
Cu1 O1 2.3006(17) 2_656
O1 C2 1.236(3) .
C1 F3 1.334(3) .
C1 F2 1.341(3) .
C1 F1 1.342(3) .
C1 C2 1.543(3) .
C2 C3 1.419(3) .
C3 C4 1.377(3) .
C4 O2 1.272(3) .
C4 C5 1.538(3) .
C5 F6 1.339(3) .
C5 F5 1.340(3) .
C5 F4 1.340(3) .
Cu2 O4 1.9568(16) .
Cu2 O4 1.9569(16) 2_545
Cu2 O3 1.9724(16) 2_545
Cu2 O3 1.9724(16) .
Cu2 N3 2.388(2) 2_545
Cu2 N3 2.388(2) .
O3 C7 1.257(3) .
C6 F8 1.332(3) .
C6 F7 1.332(3) .
C6 F9 1.336(3) .
C6 C7 1.534(3) .
C7 C8 1.401(3) .
C8 C9 1.394(3) .
C9 O4 1.257(3) .
C9 C10 1.539(3) .
C10 F11 1.331(3) .
C10 F12 1.338(3) .
C10 F10 1.340(3) .
O01 N1 1.310(3) .
N1 C07 1.330(3) .
N1 C01 1.506(3) .
C01 C02 1.524(3) .
C01 C03 1.540(3) .
C01 C04 1.549(3) .
C04 N2 1.509(3) .
C04 C06 1.531(3) .
C04 C05 1.531(3) .
N2 O02 1.264(3) .
N2 C07 1.368(3) .
C07 C08 1.439(3) .
C08 C010 1.395(3) .
C08 C09 1.404(3) .
C09 N3 1.330(3) .
N3 N4 1.364(3) .
N4 C010 1.338(3) .
N4 C041 1.469(3) .
C041 C042 1.501(3) .
C042 C043 1.533(3) .
C043 C044 1.524(4) .
C1A C5A 0.956(7) 2_655
C1A C6A 1.175(9) 2_655
C1A C2A 1.505(7) .
C2A C6A 0.515(8) 2_655
C2A C7A 1.083(9) 2_655
C2A C5A 1.376(9) 2_655
C2A C3A 1.395(8) .
C2A C7A 1.408(9) .
C2A C2A 1.904(15) 2_655
C3A C7A 0.856(6) 2_655
C3A C8A 1.132(9) 2_655
C3A C6A 1.386(9) 2_655
C3A C4A 1.393(7) .
C4A C8A 0.612(7) 2_655
C4A C7A 1.385(9) 2_655
C4A C5A 1.407(7) .
C5A C1A 0.956(7) 2_655
C5A C2A 1.376(9) 2_655
C5A C6A 1.384(7) .
C5A C7A 1.840(8) 2_655
C5A C8A 2.009(8) 2_655
C6A C2A 0.515(8) 2_655
C6A C1A 1.175(9) 2_655
C6A C3A 1.386(9) 2_655
C6A C7A 1.388(7) .
C6A C7A 1.906(10) 2_655
C7A C3A 0.856(6) 2_655
C7A C2A 1.083(9) 2_655
C7A C4A 1.385(9) 2_655
C7A C8A 1.496(7) .
C7A C7A 1.639(12) 2_655
C7A C5A 1.840(8) 2_655
C7A C6A 1.906(10) 2_655
C8A C4A 0.612(7) 2_655
C8A C3A 1.132(9) 2_655
C8A C5A 2.009(8) 2_655
