#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325602.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_4325602
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            'C27.5 H29 Cu F12 N4 O6'
_chemical_formula_weight         803.09
_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                99.964(4)
_cell_angle_beta                 101.876(3)
_cell_angle_gamma                103.741(4)
_cell_formula_units_Z            2
_cell_length_a                   9.976(2)
_cell_length_b                   12.951(3)
_cell_length_c                   13.822(3)
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.32
_cell_volume                     1650.6(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      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7030
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             814
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     568
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+4.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4325
_reflns_number_total             4670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_07.cif
_cod_data_source_block           tol120
_cod_original_formula_sum        'C27.50 H29 Cu F12 N4 O6'
_cod_database_code               4325602
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_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.02175(13) Uani 1 2 d S . .
O1 O 0.1330(2) -0.07547(15) 0.45745(15) 0.0307(4) Uani 1 1 d . . .
C1 C 0.3027(3) -0.1131(2) 0.3765(2) 0.0308(6) Uani 1 1 d . . .
F1 F 0.21094(19) -0.16693(15) 0.28753(13) 0.0474(5) Uani 1 1 d . . .
F2 F 0.32450(19) -0.18659(14) 0.42956(14) 0.0441(4) Uani 1 1 d . . .
F3 F 0.42675(18) -0.06912(14) 0.35741(15) 0.0448(4) Uani 1 1 d . . .
C2 C 0.2432(3) -0.0304(2) 0.4327(2) 0.0260(6) Uani 1 1 d . . .
C3 C 0.3126(3) 0.0791(2) 0.4506(2) 0.0287(6) Uani 1 1 d . . .
H3A H 0.3925 0.1004 0.4262 0.034 Uiso 1 1 calc R . .
C4 C 0.2660(3) 0.1591(2) 0.5046(2) 0.0282(6) Uani 1 1 d . . .
C5 C 0.3593(4) 0.2771(2) 0.5329(2) 0.0362(7) Uani 1 1 d . . .
F4 F 0.4719(18) 0.301(2) 0.4780(19) 0.034(2) Uani 0.50 1 d P . .
F5 F 0.272(2) 0.3425(16) 0.5260(19) 0.044(4) Uani 0.50 1 d P . .
F6 F 0.446(3) 0.311(2) 0.630(3) 0.051(4) Uani 0.50 1 d P . .
F4A F 0.4382(19) 0.289(2) 0.482(2) 0.038(3) Uani 0.50 1 d P . .
F5A F 0.291(2) 0.3488(17) 0.512(2) 0.053(5) Uani 0.50 1 d P . .
F6A F 0.416(3) 0.300(2) 0.630(3) 0.054(5) Uani 0.50 1 d P . .
O2 O 0.1559(2) 0.14586(16) 0.53612(14) 0.0333(5) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 1.0000 0.02465(14) Uani 1 2 d S . .
O3 O 0.34021(19) 0.56291(14) 1.00118(13) 0.0263(4) Uani 1 1 d . . .
C6 C 0.1714(3) 0.6337(2) 1.0587(2) 0.0345(7) Uani 1 1 d . . .
F7 F 0.2448(2) 0.73805(13) 1.08165(14) 0.0461(5) Uani 1 1 d . . .
F8 F 0.0842(2) 0.62299(15) 1.11969(15) 0.0518(5) Uani 1 1 d . . .
F9 F 0.0904(2) 0.61093(16) 0.96411(14) 0.0502(5) Uani 1 1 d . . .
C7 C 0.2738(3) 0.5627(2) 1.0685(2) 0.0274(6) Uani 1 1 d . . .
C8 C 0.2851(3) 0.5100(2) 1.1472(2) 0.0337(7) Uani 1 1 d . . .
H8A H 0.2289 0.5177 1.1925 0.040 Uiso 1 1 calc R . .
C9 C 0.3777(3) 0.4460(2) 1.1607(2) 0.0299(6) Uani 1 1 d . . .
C10 C 0.3829(4) 0.3884(3) 1.2485(3) 0.0396(7) Uani 1 1 d . . .
F10 F 0.338(2) 0.2846(12) 1.2149(13) 0.068(5) Uani 0.50 1 d P . .
F11 F 0.521(2) 0.4104(19) 1.3063(19) 0.052(3) Uani 0.50 1 d P . .
F12 F 0.3182(18) 0.4192(15) 1.3176(13) 0.086(6) Uani 0.50 1 d P . .
F10A F 0.2760(17) 0.3956(13) 1.2897(12) 0.060(3) Uani 0.50 1 d P . .
F11A F 0.362(2) 0.2811(12) 1.2163(10) 0.048(3) Uani 0.50 1 d P . .
F12A F 0.502(2) 0.4286(19) 1.3133(19) 0.083(6) Uani 0.50 1 d P . .
O4 O 0.4627(2) 0.42774(14) 1.10916(14) 0.0284(4) Uani 1 1 d . . .
O01 O 0.0351(2) -0.01670(15) 0.66188(15) 0.0337(5) Uani 1 1 d . . .
N1 N 0.1443(2) -0.03523(17) 0.71817(18) 0.0284(5) Uani 1 1 d . . .
C01 C 0.1453(3) -0.1482(2) 0.7298(2) 0.0319(6) Uani 1 1 d . . .
C02 C 0.0427(4) -0.1786(2) 0.7949(3) 0.0522(9) Uani 1 1 d . . .
H02A H -0.0535 -0.1907 0.7561 0.078 Uiso 1 1 calc R . .
H02B H 0.0646 -0.1202 0.8540 0.078 Uiso 1 1 calc R . .
H02C H 0.0525 -0.2441 0.8156 0.078 Uiso 1 1 calc R . .
C03 C 0.0932(3) -0.2273(2) 0.6261(2) 0.0347(7) Uani 1 1 d . . .
H03A H -0.0063 -0.2355 0.5987 0.052 Uiso 1 1 calc R . .
H03B H 0.1062 -0.2971 0.6328 0.052 Uiso 1 1 calc R . .
H03C H 0.1468 -0.1995 0.5813 0.052 Uiso 1 1 calc R . .
C04 C 0.3050(3) -0.1279(2) 0.7834(2) 0.0342(7) Uani 1 1 d . . .
C05 C 0.3367(4) -0.1886(3) 0.8659(3) 0.0520(9) Uani 1 1 d . . .
H05A H 0.4379 -0.1691 0.8947 0.078 Uiso 1 1 calc R . .
H05B H 0.3014 -0.2659 0.8372 0.078 Uiso 1 1 calc R . .
H05C H 0.2907 -0.1692 0.9181 0.078 Uiso 1 1 calc R . .
C06 C 0.3964(3) -0.1417(2) 0.7093(3) 0.0415(7) Uani 1 1 d . . .
H06A H 0.4940 -0.1273 0.7465 0.062 Uiso 1 1 calc R . .
H06B H 0.3901 -0.0913 0.6663 0.062 Uiso 1 1 calc R . .
H06C H 0.3629 -0.2151 0.6683 0.062 Uiso 1 1 calc R . .
N2 N 0.3463(3) -0.00760(18) 0.83066(18) 0.0348(6) Uani 1 1 d . . .
O02 O 0.4643(3) 0.04177(17) 0.89579(18) 0.0518(6) Uani 1 1 d . . .
C07 C 0.2536(3) 0.0410(2) 0.7844(2) 0.0289(6) Uani 1 1 d . . .
C08 C 0.2716(3) 0.1569(2) 0.8046(2) 0.0273(6) Uani 1 1 d . . .
C09 C 0.3828(3) 0.2399(2) 0.8760(2) 0.0305(6) Uani 1 1 d . . .
H09A H 0.4599 0.2282 0.9189 0.037 Uiso 1 1 calc R . .
N3 N 0.3628(2) 0.33687(17) 0.87382(17) 0.0290(5) Uani 1 1 d . . .
N4 N 0.2391(2) 0.31728(17) 0.80062(16) 0.0272(5) Uani 1 1 d . . .
C041 C 0.1935(3) 0.4098(2) 0.7727(2) 0.0357(7) Uani 1 1 d . . .
H04A H 0.2689 0.4549 0.7510 0.043 Uiso 1 1 calc R . .
H04B H 0.1807 0.4539 0.8325 0.043 Uiso 1 1 calc R . .
C042 C 0.0575(3) 0.3778(2) 0.6896(2) 0.0301(6) Uani 1 1 d . . .
H04C H -0.0192 0.3336 0.7108 0.036 Uiso 1 1 calc R . .
H04D H 0.0693 0.3345 0.6290 0.036 Uiso 1 1 calc R . .
C043 C 0.0189(3) 0.4786(2) 0.6659(2) 0.0360(7) Uani 1 1 d . . .
H04E H 0.0129 0.5234 0.7278 0.043 Uiso 1 1 calc R . .
H04F H 0.0947 0.5208 0.6425 0.043 Uiso 1 1 calc R . .
C044 C -0.1204(4) 0.4529(3) 0.5864(2) 0.0445(8) Uani 1 1 d . . .
H04G H -0.1397 0.5199 0.5758 0.067 Uiso 1 1 calc R . .
H04H H -0.1962 0.4113 0.6090 0.067 Uiso 1 1 calc R . .
H04I H -0.1140 0.4113 0.5238 0.067 Uiso 1 1 calc R . .
C010 C 0.1813(3) 0.2109(2) 0.7583(2) 0.0268(6) Uani 1 1 d . . .
H01A H 0.0967 0.1790 0.7076 0.032 Uiso 1 1 calc R . .
C1A C -0.1881 0.0082 0.9014 0.060 Uani 0.50 1 d P . 1
H1AA H -0.1516 0.0680 0.8728 0.089 Uiso 0.50 1 d P A 1
H1AB H -0.2384 -0.0556 0.8477 0.089 Uiso 0.50 1 d P B 1
H1AC H -0.2521 0.0269 0.9401 0.089 Uiso 0.50 1 d P C 1
C2A C -0.0911 -0.0104 0.9558 0.095 Uani 0.50 1 d P . 1
C3A C 0.0300 0.0704 0.9577 0.085 Uani 0.50 1 d P . 1
H3AA H 0.0227 0.1223 0.9164 0.102 Uiso 0.50 1 d P D 1
C4A C 0.1618 0.0760 1.0193 0.074 Uani 0.50 1 d P . 1
H4AA H 0.2455 0.1317 1.0206 0.089 Uiso 0.50 1 d P E 1
C5A C 0.1725 0.0008 1.0790 0.221 Uani 0.50 1 d P . 1
H5AA H 0.2635 0.0046 1.1216 0.265 Uiso 0.50 1 d P F 1
C6A C 0.0514 -0.0800 1.0771 0.101 Uani 0.50 1 d P . 1
H6AA H 0.0587 -0.1319 1.1184 0.121 Uiso 0.50 1 d P G 1
C7A C -0.0805 -0.0855 1.0155 0.030 Uani 0.50 1 d P . 1
H7AA H -0.1641 -0.1413 1.0142 0.036 Uiso 0.50 1 d P H 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
O1 Cu1 O1 180.0 . 2_556
O1 Cu1 O2 89.74(8) . .
O1 Cu1 O2 90.26(8) 2_556 .
O1 Cu1 O2 90.26(8) . 2_556
O1 Cu1 O2 89.74(8) 2_556 2_556
O2 Cu1 O2 180.0 . 2_556
O1 Cu1 O01 80.77(7) . 2_556
O1 Cu1 O01 99.23(7) 2_556 2_556
O2 Cu1 O01 86.40(7) . 2_556
O2 Cu1 O01 93.60(7) 2_556 2_556
O1 Cu1 O01 99.23(7) . .
O1 Cu1 O01 80.77(7) 2_556 .
O2 Cu1 O01 93.60(7) . .
O2 Cu1 O01 86.40(7) 2_556 .
O01 Cu1 O01 180.0 2_556 .
C2 O1 Cu1 124.45(17) . .
F2 C1 F1 107.4(2) . .
F2 C1 F3 106.7(2) . .
F1 C1 F3 107.2(2) . .
F2 C1 C2 110.9(2) . .
F1 C1 C2 110.4(2) . .
F3 C1 C2 113.9(2) . .
O1 C2 C3 129.0(3) . .
O1 C2 C1 112.2(2) . .
C3 C2 C1 118.8(2) . .
C2 C3 C4 121.7(3) . .
O2 C4 C3 127.6(3) . .
O2 C4 C5 114.1(3) . .
C3 C4 C5 118.3(3) . .
F4A C5 F6A 116(2) . .
F4A C5 F5 113(2) . .
F6A C5 F5 102.0(19) . .
F4A C5 F5A 100(2) . .
F6A C5 F5A 109.1(19) . .
F5 C5 F5A 13(3) . .
F4A C5 F6 104(2) . .
F6A C5 F6 12(3) . .
F5 C5 F6 106.5(17) . .
F5A C5 F6 111.1(17) . .
F4A C5 F4 6(3) . .
F6A C5 F4 110.2(18) . .
F5 C5 F4 113.6(19) . .
F5A C5 F4 101(2) . .
F6 C5 F4 98.1(17) . .
F4A C5 C4 110.7(16) . .
F6A C5 C4 106.4(13) . .
F5 C5 C4 107.9(10) . .
F5A C5 C4 114.7(11) . .
F6 C5 C4 114.6(11) . .
F4 C5 C4 115.6(12) . .
C4 O2 Cu1 123.54(18) . .
O3 Cu2 O3 180.00(8) . 2_667
O3 Cu2 O4 87.90(7) . 2_667
O3 Cu2 O4 92.10(7) 2_667 2_667
O3 Cu2 O4 92.10(7) . .
O3 Cu2 O4 87.90(7) 2_667 .
O4 Cu2 O4 179.999(1) 2_667 .
O3 Cu2 N3 84.88(8) . 2_667
O3 Cu2 N3 95.12(8) 2_667 2_667
O4 Cu2 N3 90.92(8) 2_667 2_667
O4 Cu2 N3 89.08(8) . 2_667
O3 Cu2 N3 95.12(8) . .
O3 Cu2 N3 84.88(8) 2_667 .
O4 Cu2 N3 89.08(8) 2_667 .
O4 Cu2 N3 90.92(8) . .
N3 Cu2 N3 179.999(1) 2_667 .
C7 O3 Cu2 124.22(18) . .
F7 C6 F9 107.3(2) . .
F7 C6 F8 107.0(2) . .
F9 C6 F8 107.3(2) . .
F7 C6 C7 109.9(2) . .
F9 C6 C7 111.3(2) . .
F8 C6 C7 113.8(2) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 112.3(2) . .
C8 C7 C6 119.4(2) . .
C7 C8 C9 121.9(3) . .
O4 C9 C8 128.2(3) . .
O4 C9 C10 112.6(2) . .
C8 C9 C10 119.1(2) . .
F12A C10 F10 118.5(14) . .
F12A C10 F12 90.0(13) . .
F10 C10 F12 109.9(12) . .
F12A C10 F10A 111.5(14) . .
F10 C10 F10A 95.0(13) . .
F12 C10 F10A 21.9(15) . .
F12A C10 F11A 109.0(13) . .
F10 C10 F11A 10.9(19) . .
F12 C10 F11A 117.0(11) . .
F10A C10 F11A 104.4(11) . .
F12A C10 F11 14.3(16) . .
F10 C10 F11 106.1(14) . .
F12 C10 F11 101.7(13) . .
F10A C10 F11 122.3(12) . .
F11A C10 F11 96.1(13) . .
F12A C10 C9 110.1(12) . .
F10 C10 C9 110.7(8) . .
F12 C10 C9 116.5(9) . .
F10A C10 C9 109.9(8) . .
F11A C10 C9 111.7(6) . .
F11 C10 C9 111.2(11) . .
C9 O4 Cu2 123.99(18) . .
N1 O01 Cu1 128.35(15) . .
O01 N1 C07 125.2(2) . .
O01 N1 C01 121.9(2) . .
C07 N1 C01 111.9(2) . .
N1 C01 C03 109.8(2) . .
N1 C01 C02 105.9(2) . .
C03 C01 C02 110.1(2) . .
N1 C01 C04 100.6(2) . .
C03 C01 C04 114.9(2) . .
C02 C01 C04 114.6(3) . .
N2 C04 C05 109.1(2) . .
N2 C04 C06 106.1(2) . .
C05 C04 C06 110.5(3) . .
N2 C04 C01 100.6(2) . .
C05 C04 C01 116.4(3) . .
C06 C04 C01 113.1(2) . .
O02 N2 C07 125.5(2) . .
O02 N2 C04 122.4(2) . .
C07 N2 C04 111.4(2) . .
N1 C07 N2 109.2(2) . .
N1 C07 C08 125.9(3) . .
N2 C07 C08 125.0(2) . .
C010 C08 C09 105.0(2) . .
C010 C08 C07 127.3(3) . .
C09 C08 C07 127.7(3) . .
N3 C09 C08 110.7(3) . .
C09 N3 N4 105.6(2) . .
C09 N3 Cu2 123.11(19) . .
N4 N3 Cu2 130.28(16) . .
C010 N4 N3 111.9(2) . .
C010 N4 C041 128.7(2) . .
N3 N4 C041 119.2(2) . .
N4 C041 C042 114.2(2) . .
C041 C042 C043 110.5(2) . .
C044 C043 C042 113.5(2) . .
N4 C010 C08 106.8(2) . .
C5A C1A C2A 24.6 2_557 .
C5A C1A C6A 82.0 2_557 2_557
C2A C1A C6A 61.2 . 2_557
C5A C1A C4A 20.7 2_557 2_557
C2A C1A C4A 41.1 . 2_557
C6A C1A C4A 101.7 2_557 2_557
C5A C2A C4A 86.1 2_557 2_557
C5A C2A C1A 8.9 2_557 .
C4A C2A C1A 94.3 2_557 .
C5A C2A C6A 74.2 2_557 2_557
C4A C2A C6A 158.3 2_557 2_557
C1A C2A C6A 66.8 . 2_557
C5A C2A C3A 112.9 2_557 .
C4A C2A C3A 159.0 2_557 .
C1A C2A C3A 105.3 . .
C6A C2A C3A 38.7 2_557 .
C5A C2A C7A 126.5 2_557 .
C4A C2A C7A 40.3 2_557 .
C1A C2A C7A 134.5 . .
C6A C2A C7A 157.7 2_557 .
C3A C2A C7A 120.0 . .
C5A C2A C3A 142.4 2_557 2_557
C4A C2A C3A 57.2 2_557 2_557
C1A C2A C3A 151.1 . 2_557
C6A C2A C3A 139.7 2_557 2_557
C3A C2A C3A 102.4 . 2_557
C7A C2A C3A 18.0 . 2_557
C5A C2A C7A 124.4 2_557 2_557
C4A C2A C7A 145.9 2_557 2_557
C1A C2A C7A 117.4 . 2_557
C6A C2A C7A 50.6 2_557 2_557
C3A C2A C7A 13.0 . 2_557
C7A C2A C7A 107.5 . 2_557
C3A C2A C7A 89.7 2_557 2_557
C5A C2A C2A 164.6 2_557 2_557
C4A C2A C2A 102.6 2_557 2_557
C1A C2A C2A 160.7 . 2_557
C6A C2A C2A 94.7 2_557 2_557
C3A C2A C2A 56.8 . 2_557
C7A C2A C2A 63.3 . 2_557
C3A C2A C2A 45.6 2_557 2_557
C7A C2A C2A 44.2 2_557 2_557
C7A C3A C6A 151.4 2_557 2_557
C7A C3A C4A 18.1 2_557 .
C6A C3A C4A 169.5 2_557 .
C7A C3A C2A 130.6 2_557 .
C6A C3A C2A 67.1 2_557 .
C4A C3A C2A 120.0 . .
C7A C3A C2A 54.5 2_557 2_557
C6A C3A C2A 142.4 2_557 2_557
C4A C3A C2A 42.7 . 2_557
C2A C3A C2A 77.6 . 2_557
C7A C3A C5A 151.6 2_557 2_557
C6A C3A C5A 41.6 2_557 2_557
C4A C3A C5A 145.1 . 2_557
C2A C3A C5A 25.5 . 2_557
C2A C3A C5A 102.4 2_557 2_557
C7A C4A C2A 86.1 2_557 2_557
C7A C4A C3A 10.5 2_557 .
C2A C4A C3A 80.1 2_557 .
C7A C4A C5A 126.5 2_557 .
C2A C4A C5A 40.3 2_557 .
C3A C4A C5A 120.0 . .
C7A C4A C1A 130.6 2_557 2_557
C2A C4A C1A 44.6 2_557 2_557
C3A C4A C1A 124.5 . 2_557
C5A C4A C1A 4.9 . 2_557
C1A C5A C2A 146.5 2_557 2_557
C1A C5A C4A 154.5 2_557 .
C2A C5A C4A 53.5 2_557 .
C1A C5A C6A 84.1 2_557 .
C2A C5A C6A 67.1 2_557 .
C4A C5A C6A 120.0 . .
C1A C5A C3A 108.4 2_557 2_557
C2A C5A C3A 41.6 2_557 2_557
C4A C5A C3A 94.7 . 2_557
C6A C5A C3A 25.5 . 2_557
C3A C6A C2A 74.2 2_557 2_557
C3A C6A C5A 112.9 2_557 .
C2A C6A C5A 38.6 2_557 .
C3A C6A C7A 10.5 2_557 .
C2A C6A C7A 81.7 2_557 .
C5A C6A C7A 120.0 . .
C3A C6A C1A 126.0 2_557 2_557
C2A C6A C1A 52.0 2_557 2_557
C5A C6A C1A 13.9 . 2_557
C7A C6A C1A 133.7 . 2_557
C3A C7A C4A 151.4 2_557 2_557
C3A C7A C6A 18.1 2_557 .
C4A C7A C6A 169.5 2_557 .
C3A C7A C2A 107.5 2_557 .
C4A C7A C2A 53.5 2_557 .
C6A C7A C2A 120.0 . .
C3A C7A C2A 36.4 2_557 2_557
C4A C7A C2A 124.4 2_557 2_557
C6A C7A C2A 47.7 . 2_557
C2A C7A C2A 72.5 . 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9491(18) .
Cu1 O1 1.9492(18) 2_556
Cu1 O2 2.048(2) .
Cu1 O2 2.048(2) 2_556
Cu1 O01 2.249(2) 2_556
Cu1 O01 2.249(2) .
O1 C2 1.260(3) .
C1 F2 1.328(3) .
C1 F1 1.332(3) .
C1 F3 1.333(3) .
C1 C2 1.519(4) .
C2 C3 1.376(4) .
C3 C4 1.396(4) .
C4 O2 1.248(3) .
C4 C5 1.524(4) .
C5 F4A 1.16(4) .
C5 F6A 1.30(4) .
C5 F5 1.35(3) .
C5 F5A 1.31(2) .
C5 F6 1.37(3) .
C5 F4 1.48(4) .
Cu2 O3 1.9567(18) .
Cu2 O3 1.9567(18) 2_667
Cu2 O4 1.9608(18) 2_667
Cu2 O4 1.9608(18) .
Cu2 N3 2.397(2) 2_667
Cu2 N3 2.397(2) .
O3 C7 1.248(3) .
C6 F7 1.322(3) .
C6 F9 1.330(4) .
C6 F8 1.331(3) .
C6 C7 1.529(4) .
C7 C8 1.381(4) .
C8 C9 1.386(4) .
C9 O4 1.252(3) .
C9 C10 1.530(4) .
C10 F12A 1.26(2) .
C10 F10 1.279(16) .
C10 F12 1.316(19) .
C10 F10A 1.323(19) .
C10 F11A 1.335(16) .
C10 F11 1.38(2) .
O01 N1 1.300(3) .
N1 C07 1.329(4) .
N1 C01 1.502(3) .
C01 C03 1.518(4) .
C01 C02 1.524(4) .
C01 C04 1.551(4) .
C04 N2 1.502(3) .
C04 C05 1.517(4) .
C04 C06 1.520(4) .
N2 O02 1.270(3) .
N2 C07 1.353(4) .
C07 C08 1.438(4) .
C08 C010 1.388(4) .
C08 C09 1.406(4) .
C09 N3 1.322(4) .
N3 N4 1.364(3) .
N4 C010 1.334(3) .
N4 C041 1.463(4) .
C041 C042 1.503(4) .
C042 C043 1.514(4) .
C043 C044 1.508(4) .
C1A C5A 0.3362 2_557
C1A C2A 1.1966 .
C1A C6A 1.3961 2_557
C1A C4A 1.6994 2_557
C2A C5A 0.9019 2_557
C2A C4A 1.1203 2_557
C2A C6A 1.3306 2_557
C2A C3A 1.3900 .
C2A C7A 1.3901 .
C2A C3A 1.6289 2_557
C2A C7A 1.7802 2_557
C2A C2A 1.9003 2_557
C3A C7A 0.5291 2_557
C3A C6A 0.9021 2_557
C3A C4A 1.3899 .
C3A C2A 1.6290 2_557
C3A C5A 1.9290 2_557
C4A C7A 0.9021 2_557
C4A C2A 1.1203 2_557
C4A C5A 1.3900 .
C4A C1A 1.6994 2_557
C5A C1A 0.3361 2_557
C5A C2A 0.9020 2_557
C5A C6A 1.3900 .
C5A C3A 1.9290 2_557
C6A C3A 0.9021 2_557
C6A C2A 1.3305 2_557
C6A C7A 1.3900 .
C6A C1A 1.3961 2_557
C7A C3A 0.5291 2_557
C7A C4A 0.9021 2_557
C7A C2A 1.7802 2_557
