#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325613.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_4325613
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            'C29 H32 Cu F12 N4 O6'
_chemical_formula_weight         824.13
_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                77.440(3)
_cell_angle_beta                 68.295(3)
_cell_angle_gamma                85.290(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7045(6)
_cell_length_b                   13.1585(8)
_cell_length_c                   13.2060(7)
_cell_measurement_temperature    53(2)
_cell_volume                     1686.89(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      53(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27398
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.762
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             838
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0392
_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)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                5762
_reflns_number_total             8406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_18.cif
_cod_data_source_block           phbu053
_cod_database_code               4325613
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
Cu1 Cu 0.0000 0.5000 0.0000 0.01505(10) Uani 1 2 d S
O1 O 0.11336(14) 0.38277(11) 0.03236(11) 0.0188(3) Uani 1 1 d .
C1 C 0.2863(2) 0.26080(18) 0.01325(19) 0.0245(5) Uani 1 1 d .
F1 F 0.23522(13) 0.20243(10) -0.03297(11) 0.0310(3) Uani 1 1 d .
F2 F 0.41979(13) 0.24899(10) -0.02700(11) 0.0334(3) Uani 1 1 d .
F3 F 0.24341(14) 0.21983(10) 0.12258(11) 0.0339(3) Uani 1 1 d .
C2 C 0.2395(2) 0.37427(16) -0.00737(17) 0.0187(5) Uani 1 1 d .
C3 C 0.3363(2) 0.45044(17) -0.06466(19) 0.0266(5) Uani 1 1 d .
H3A H 0.4283 0.4306 -0.0895 0.032 Uiso 1 1 calc R
C4 C 0.3026(2) 0.55659(17) -0.08741(17) 0.0214(5) Uani 1 1 d .
C5 C 0.4180(3) 0.6345(2) -0.1556(2) 0.0329(6) Uani 1 1 d .
F4 F 0.5286(7) 0.5946(6) -0.2176(6) 0.087(3) Uani 0.50 1 d P
F5 F 0.3855(6) 0.7023(5) -0.2361(6) 0.0383(15) Uani 0.50 1 d P
F6 F 0.4366(9) 0.6924(7) -0.0990(6) 0.089(3) Uani 0.50 1 d P
F4A F 0.4213(10) 0.6658(8) -0.2505(7) 0.145(5) Uani 0.50 1 d P
F5A F 0.5357(8) 0.5963(7) -0.1517(7) 0.091(3) Uani 0.50 1 d P
F6A F 0.4085(8) 0.7143(6) -0.1079(7) 0.065(3) Uani 0.50 1 d P
O2 O 0.19028(14) 0.59711(11) -0.05820(11) 0.0183(3) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.5000 0.01552(10) Uani 1 2 d S
O3 O 0.15376(14) 0.06144(11) 0.50703(11) 0.0162(3) Uani 1 1 d .
C6 C 0.3655(2) 0.13180(17) 0.45687(17) 0.0193(5) Uani 1 1 d .
F7 F 0.36367(16) 0.09168(12) 0.55844(12) 0.0526(5) Uani 1 1 d .
F8 F 0.49138(13) 0.12693(12) 0.38798(12) 0.0410(4) Uani 1 1 d .
F9 F 0.33330(13) 0.23139(10) 0.45319(12) 0.0350(4) Uani 1 1 d .
C7 C 0.2665(2) 0.07504(15) 0.42934(17) 0.0162(5) Uani 1 1 d .
C8 C 0.3080(2) 0.04759(16) 0.32608(17) 0.0172(5) Uani 1 1 d .
H8A H 0.3945 0.0683 0.2727 0.021 Uiso 1 1 calc R
C9 C 0.2250(2) -0.00989(16) 0.29933(16) 0.0159(4) Uani 1 1 d .
C10 C 0.2780(2) -0.03816(17) 0.18379(17) 0.0196(5) Uani 1 1 d .
F10 F 0.38768(12) 0.01443(10) 0.11330(9) 0.0256(3) Uani 1 1 d .
F11 F 0.30819(14) -0.13935(9) 0.19208(10) 0.0327(3) Uani 1 1 d .
F12 F 0.183(2) -0.0248(13) 0.1407(17) 0.036(4) Uani 0.50 1 d P
F12A F 0.186(2) -0.0154(12) 0.1345(17) 0.025(3) Uani 0.50 1 d P
O4 O 0.10923(14) -0.04519(11) 0.35961(11) 0.0165(3) Uani 1 1 d .
O01 O -0.08018(14) 0.51434(11) 0.15946(11) 0.0182(3) Uani 1 1 d .
N1 N -0.00670(17) 0.52461(13) 0.21717(13) 0.0172(4) Uani 1 1 d .
C01 C 0.0118(2) 0.62817(16) 0.24043(17) 0.0171(5) Uani 1 1 d .
C02 C 0.0432(2) 0.71445(16) 0.13715(17) 0.0215(5) Uani 1 1 d .
H02A H -0.0363 0.7283 0.1162 0.032 Uiso 1 1 calc R
H02B H 0.1180 0.6929 0.0759 0.032 Uiso 1 1 calc R
H02C H 0.0680 0.7778 0.1528 0.032 Uiso 1 1 calc R
C03 C -0.1204(2) 0.65119(17) 0.32944(18) 0.0238(5) Uani 1 1 d .
H03A H -0.1391 0.5957 0.3960 0.036 Uiso 1 1 calc R
H03B H -0.1935 0.6547 0.3010 0.036 Uiso 1 1 calc R
H03C H -0.1136 0.7179 0.3485 0.036 Uiso 1 1 calc R
C04 C 0.1286(2) 0.59984(16) 0.28489(16) 0.0170(5) Uani 1 1 d .
C05 C 0.1240(2) 0.65322(17) 0.37657(17) 0.0214(5) Uani 1 1 d .
H05A H 0.2021 0.6320 0.3980 0.032 Uiso 1 1 calc R
H05B H 0.0414 0.6334 0.4411 0.032 Uiso 1 1 calc R
H05C H 0.1255 0.7289 0.3501 0.032 Uiso 1 1 calc R
C06 C 0.2685(2) 0.60842(16) 0.19340(17) 0.0194(5) Uani 1 1 d .
H06A H 0.3368 0.5891 0.2273 0.029 Uiso 1 1 calc R
H06B H 0.2837 0.6802 0.1509 0.029 Uiso 1 1 calc R
H06C H 0.2746 0.5614 0.1435 0.029 Uiso 1 1 calc R
N2 N 0.10314(17) 0.48483(13) 0.33026(13) 0.0171(4) Uani 1 1 d .
O02 O 0.15642(15) 0.43233(11) 0.39679(11) 0.0217(3) Uani 1 1 d .
C07 C 0.0311(2) 0.44517(16) 0.28225(16) 0.0165(5) Uani 1 1 d .
C08 C -0.0011(2) 0.33685(16) 0.30285(16) 0.0165(5) Uani 1 1 d .
C09 C 0.0304(2) 0.25315(16) 0.37655(16) 0.0158(4) Uani 1 1 d .
H09A H 0.0800 0.2598 0.4213 0.019 Uiso 1 1 calc R
N3 N -0.01795(17) 0.16437(13) 0.37546(13) 0.0162(4) Uani 1 1 d .
N4 N -0.07981(17) 0.18913(13) 0.29962(13) 0.0167(4) Uani 1 1 d .
C041 C -0.1425(2) 0.10832(16) 0.27335(17) 0.0204(5) Uani 1 1 d .
H04A H -0.2414 0.1123 0.3101 0.025 Uiso 1 1 calc R
H04B H -0.1128 0.0391 0.3037 0.025 Uiso 1 1 calc R
C042 C -0.1074(2) 0.11910(17) 0.14914(17) 0.0212(5) Uani 1 1 d .
H04C H -0.0085 0.1238 0.1114 0.025 Uiso 1 1 calc R
H04D H -0.1467 0.1847 0.1205 0.025 Uiso 1 1 calc R
C043 C -0.1586(2) 0.02810(18) 0.12032(18) 0.0233(5) Uani 1 1 d .
H04E H -0.1198 0.0338 0.0387 0.028 Uiso 1 1 calc R
H04R H -0.1254 -0.0377 0.1548 0.028 Uiso 1 1 calc R
C044 C -0.3098(2) 0.02235(18) 0.15793(19) 0.0269(5) Uani 1 1 d .
H04G H -0.3350 -0.0426 0.1456 0.040 Uiso 1 1 calc R
H04H H -0.3425 0.0817 0.1152 0.040 Uiso 1 1 calc R
H04I H -0.3500 0.0242 0.2373 0.040 Uiso 1 1 calc R
C010 C -0.07339(14) 0.29130(11) 0.25764(11) 0.0188(5) Uani 1 1 d .
H01A H -0.1122 0.3265 0.2055 0.023 Uiso 1 1 calc R
C1S C 0.53555(14) 0.43945(11) 0.55426(11) 0.0324(15) Uani 0.50 1 d PR
C2S C 0.61915(14) 0.38485(11) 0.47625(11) 0.0087(9) Uani 0.50 1 d PR
H2SA H 0.6727 0.4233 0.4044 0.010 Uiso 0.50 1 d PR
C3S C 0.62867(14) 0.28402(11) 0.49554(11) 0.0186(13) Uani 0.50 1 d PR
H3SA H 0.6797 0.2487 0.4369 0.022 Uiso 0.50 1 d PR
C4S C 0.56249(14) 0.22779(11) 0.60439(11) 0.0151(11) Uani 0.50 1 d PR
H4SA H 0.5725 0.1538 0.6226 0.018 Uiso 0.50 1 d PR
C5S C 0.48131(14) 0.28257(11) 0.68589(11) 0.0274(12) Uani 0.50 1 d PR
H5SA H 0.4340 0.2472 0.7609 0.033 Uiso 0.50 1 d PR
C6S C 0.47201(14) 0.39255(11) 0.65283(11) 0.0225(10) Uani 0.50 1 d PR
H6SA H 0.4165 0.4317 0.7064 0.027 Uiso 0.50 1 d PR
C7S C 0.53089(14) 0.56016(11) 0.51425(11) 0.0251(10) Uani 0.50 1 d PR
H7SA H 0.5967 0.5817 0.4410 0.030 Uiso 0.50 1 d PR
H7SB H 0.5484 0.5951 0.5639 0.030 Uiso 0.50 1 d PR
C8S C 0.39600(14) 0.58391(11) 0.51407(11) 0.130(5) Uani 0.50 1 d PR
H8SA H 0.3310 0.5569 0.5863 0.156 Uiso 0.50 1 d PR
H8SB H 0.3815 0.5514 0.4613 0.156 Uiso 0.50 1 d PR
C9S C 0.37289(14) 0.73362(11) 0.47526(11) 0.0375(18) Uani 0.50 1 d PR
H9SA H 0.3942 0.7699 0.5220 0.045 Uiso 0.50 1 d PR
H9SB H 0.2844 0.7523 0.4755 0.045 Uiso 0.50 1 d PR
C10S C 0.47526(14) 0.74854(11) 0.36218(11) 0.050(2) Uani 0.50 1 d PR
H10A H 0.4797 0.8207 0.3272 0.075 Uiso 0.50 1 d PR
H10B H 0.5611 0.7261 0.3660 0.075 Uiso 0.50 1 d PR
H10C H 0.4517 0.7085 0.3196 0.075 Uiso 0.50 1 d PR
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_565 .
O1 Cu1 O01 92.70(6) 2_565 2_565
O1 Cu1 O01 87.30(6) . 2_565
O1 Cu1 O01 87.30(6) 2_565 .
O1 Cu1 O01 92.70(6) . .
O01 Cu1 O01 180.0 2_565 .
O1 Cu1 O2 95.07(5) 2_565 .
O1 Cu1 O2 84.93(5) . .
O01 Cu1 O2 79.93(5) 2_565 .
O01 Cu1 O2 100.07(5) . .
O1 Cu1 O2 84.93(5) 2_565 2_565
O1 Cu1 O2 95.07(5) . 2_565
O01 Cu1 O2 100.07(5) 2_565 2_565
O01 Cu1 O2 79.93(5) . 2_565
O2 Cu1 O2 180.0 . 2_565
C2 O1 Cu1 128.92(14) . .
F1 C1 F2 107.17(18) . .
F1 C1 F3 106.91(18) . .
F2 C1 F3 107.23(17) . .
F1 C1 C2 110.76(17) . .
F2 C1 C2 113.90(19) . .
F3 C1 C2 110.55(18) . .
O1 C2 C3 129.6(2) . .
O1 C2 C1 112.28(19) . .
C3 C2 C1 118.11(19) . .
C2 C3 C4 122.0(2) . .
O2 C4 C3 128.1(2) . .
O2 C4 C5 114.11(19) . .
C3 C4 C5 117.7(2) . .
F4A C5 F6 123.0(6) . .
F4A C5 F4 75.5(6) . .
F6 C5 F4 114.0(6) . .
F4A C5 F6A 109.5(6) . .
F6 C5 F6A 19.0(6) . .
F4 C5 F6A 126.8(6) . .
F4A C5 F5A 112.7(6) . .
F6 C5 F5A 81.2(6) . .
F4 C5 F5A 40.1(5) . .
F6A C5 F5A 99.1(5) . .
F4A C5 F5 26.5(6) . .
F6 C5 F5 103.4(5) . .
F4 C5 F5 99.8(5) . .
F6A C5 F5 86.6(5) . .
F5A C5 F5 131.8(5) . .
F4A C5 C4 111.7(5) . .
F6 C5 C4 112.6(4) . .
F4 C5 C4 115.3(4) . .
F6A C5 C4 111.3(4) . .
F5A C5 C4 111.9(4) . .
F5 C5 C4 110.1(4) . .
F5A F4 C5 71.3(9) . .
F5A F4 F4A 117.5(12) . .
C5 F4 F4A 49.7(4) . .
F4A F5 C5 63.6(12) . .
C5 F6 F5A 51.5(4) . .
F5 F4A C5 89.9(15) . .
F5 F4A F4 138.5(17) . .
C5 F4A F4 54.9(4) . .
F4 F5A C5 68.6(9) . .
F4 F5A F6 108.3(11) . .
C5 F5A F6 47.3(4) . .
C4 O2 Cu1 121.01(14) . .
O3 Cu2 O3 180.0 2_556 .
O3 Cu2 O4 87.64(6) 2_556 .
O3 Cu2 O4 92.36(6) . .
O3 Cu2 O4 92.36(6) 2_556 2_556
O3 Cu2 O4 87.64(6) . 2_556
O4 Cu2 O4 179.998(1) . 2_556
O3 Cu2 N3 86.30(5) 2_556 2_556
O3 Cu2 N3 93.70(5) . 2_556
O4 Cu2 N3 96.10(5) . 2_556
O4 Cu2 N3 83.90(5) 2_556 2_556
O3 Cu2 N3 93.70(5) 2_556 .
O3 Cu2 N3 86.30(5) . .
O4 Cu2 N3 83.90(5) . .
O4 Cu2 N3 96.10(5) 2_556 .
N3 Cu2 N3 180.0 2_556 .
C7 O3 Cu2 124.61(13) . .
F9 C6 F8 107.41(18) . .
F9 C6 F7 107.28(18) . .
F8 C6 F7 106.91(18) . .
F9 C6 C7 110.82(17) . .
F8 C6 C7 113.19(18) . .
F7 C6 C7 110.95(17) . .
O3 C7 C8 128.72(19) . .
O3 C7 C6 112.49(18) . .
C8 C7 C6 118.77(19) . .
C7 C8 C9 121.1(2) . .
O4 C9 C8 128.20(19) . .
O4 C9 C10 113.53(18) . .
C8 C9 C10 118.26(19) . .
F12 C10 F10 110.0(10) . .
F12 C10 F11 104.8(8) . .
F10 C10 F11 107.43(17) . .
F12 C10 F12A 5.5(17) . .
F10 C10 F12A 105.2(10) . .
F11 C10 F12A 109.3(7) . .
F12 C10 C9 110.4(9) . .
F10 C10 C9 113.46(18) . .
F11 C10 C9 110.35(16) . .
F12A C10 C9 110.9(9) . .
C9 O4 Cu2 122.87(13) . .
N1 O01 Cu1 122.71(12) . .
O01 N1 C07 124.09(17) . .
O01 N1 C01 121.94(15) . .
C07 N1 C01 112.12(16) . .
N1 C01 C02 112.10(16) . .
N1 C01 C03 106.01(16) . .
C02 C01 C03 110.09(17) . .
N1 C01 C04 99.56(15) . .
C02 C01 C04 115.03(17) . .
C03 C01 C04 113.29(17) . .
N2 C04 C05 109.84(16) . .
N2 C04 C06 105.71(16) . .
C05 C04 C06 111.13(18) . .
N2 C04 C01 99.91(15) . .
C05 C04 C01 115.24(17) . .
C06 C04 C01 113.92(16) . .
O02 N2 C07 125.67(17) . .
O02 N2 C04 122.10(16) . .
C07 N2 C04 111.84(16) . .
N1 C07 N2 107.82(18) . .
N1 C07 C08 127.44(18) . .
N2 C07 C08 124.71(18) . .
C010 C08 C09 103.87(17) . .
C010 C08 C07 127.90(17) . .
C09 C08 C07 128.20(18) . .
N3 C09 C08 111.47(17) . .
C09 N3 N4 105.26(15) . .
C09 N3 Cu2 122.65(12) . .
N4 N3 Cu2 131.99(12) . .
C010 N4 N3 111.07(15) . .
C010 N4 C041 128.09(15) . .
N3 N4 C041 120.84(16) . .
N4 C041 C042 112.53(17) . .
C041 C042 C043 112.82(17) . .
C044 C043 C042 114.42(19) . .
N4 C010 C08 108.29(14) . .
C8S C1S C6S 133.54(16) 2_666 .
C8S C1S C7S 74.57(16) 2_666 2_666
C6S C1S C7S 112.64(12) . 2_666
C8S C1S C2S 13.36(16) 2_666 .
C6S C1S C2S 120.4 . .
C7S C1S C2S 76.08(11) 2_666 .
C8S C1S C7S 102.83(16) 2_666 .
C6S C1S C7S 123.4 . .
C7S C1S C7S 82.56(12) 2_666 .
C2S C1S C7S 116.1 . .
C8S C2S C3S 154.1(4) 2_666 .
C8S C2S C1S 31.1(4) 2_666 .
C3S C2S C1S 123.1 . .
C8S C2S C9S 143.2(4) 2_666 2_666
C3S C2S C9S 12.21(10) . 2_666
C1S C2S C9S 113.09(10) . 2_666
C8S C2S C7S 53.3(3) 2_666 2_666
C3S C2S C7S 118.90(10) . 2_666
C1S C2S C7S 50.83(9) . 2_666
C9S C2S C7S 119.57(18) 2_666 2_666
C9S C3S C2S 124.4(4) 2_666 .
C9S C3S C4S 25.6(4) 2_666 .
C2S C3S C4S 118.7 . .
C9S C3S C8S 118.7(4) 2_666 2_666
C2S C3S C8S 6.65(9) . 2_666
C4S C3S C8S 112.04(9) . 2_666
C9S C3S C10S 37.3(3) 2_666 2_666
C2S C3S C10S 101.33(9) . 2_666
C4S C3S C10S 17.54(9) . 2_666
C8S C3S C10S 94.68(13) 2_666 2_666
C10S C4S C9S 121.8(4) 2_666 2_666
C10S C4S C5S 4.1(3) 2_666 .
C9S C4S C5S 122.16(15) 2_666 .
C10S C4S C3S 117.6(3) 2_666 .
C9S C4S C3S 9.36(15) 2_666 .
C5S C4S C3S 118.6 . .
C10S C5S C4S 3.03(19) 2_666 .
C10S C5S C6S 116.7(2) 2_666 .
C4S C5S C6S 117.4 . .
C1S C6S C5S 121.4 . .
C1S C6S C10S 99.48(8) . 2_666
C5S C6S C10S 21.97(8) . 2_666
C1S C7S C8S 42.59(11) 2_666 .
C1S C7S C1S 97.44(12) 2_666 .
C8S C7S C1S 106.0 . .
C1S C7S C2S 53.09(10) 2_666 2_666
C8S C7S C2S 14.58(10) . 2_666
C1S C7S C2S 117.75(10) . 2_666
C1S C7S C7S 53.72(10) 2_666 2_666
C8S C7S C7S 73.19(8) . 2_666
C1S C7S C7S 43.72(8) . 2_666
C2S C7S C7S 87.70(13) 2_666 2_666
C2S C8S C1S 135.5(5) 2_666 2_666
C2S C8S C7S 112.1(4) 2_666 .
C1S C8S C7S 62.83(15) 2_666 .
C2S C8S C3S 19.3(3) 2_666 2_666
C1S C8S C3S 116.4(2) 2_666 2_666
C7S C8S C3S 107.95(9) . 2_666
C2S C8S C9S 28.7(3) 2_666 .
C1S C8S C9S 107.86(16) 2_666 .
C7S C8S C9S 110.1 . .
C3S C8S C9S 10.39(9) 2_666 .
C3S C9S C4S 145.0(5) 2_666 2_666
C3S C9S C10S 133.3(4) 2_666 .
C4S C9S C10S 20.33(15) 2_666 .
C3S C9S C2S 43.4(3) 2_666 2_666
C4S C9S C2S 124.2(2) 2_666 2_666
C10S C9S C2S 104.16(10) . 2_666
C3S C9S C8S 50.9(4) 2_666 .
C4S C9S C8S 116.67(15) 2_666 .
C10S C9S C8S 96.5 . .
C2S C9S C8S 8.08(10) 2_666 .
C4S C10S C5S 172.9(5) 2_666 2_666
C4S C10S C9S 37.9(3) 2_666 .
C5S C10S C9S 142.3(2) 2_666 .
C4S C10S C3S 44.9(2) 2_666 2_666
C5S C10S C3S 136.6(3) 2_666 2_666
C9S C10S C3S 9.46(9) . 2_666
C4S C10S C6S 140.0(3) 2_666 2_666
C5S C10S C6S 41.36(15) 2_666 2_666
C9S C10S C6S 102.10(8) . 2_666
C3S C10S C6S 95.41(13) 2_666 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9556(13) 2_565
Cu1 O1 1.9556(14) .
Cu1 O01 2.0040(14) 2_565
Cu1 O01 2.0040(14) .
Cu1 O2 2.2836(14) .
Cu1 O2 2.2837(14) 2_565
O1 C2 1.260(2) .
C1 F1 1.335(3) .
C1 F2 1.336(2) .
C1 F3 1.341(2) .
C1 C2 1.535(3) .
C2 C3 1.382(3) .
C3 C4 1.409(3) .
C4 O2 1.233(2) .
C4 C5 1.540(3) .
C5 F4A 1.220(8) .
C5 F6 1.250(7) .
C5 F4 1.309(8) .
C5 F6A 1.317(7) .
C5 F5A 1.332(8) .
C5 F5 1.362(7) .
F4 F5A 0.906(11) .
F4 F4A 1.549(12) .
F5 F4A 0.608(14) .
F6 F5A 1.681(12) .
Cu2 O3 1.9328(13) 2_556
Cu2 O3 1.9328(13) .
Cu2 O4 1.9798(14) .
Cu2 O4 1.9799(14) 2_556
Cu2 N3 2.4573(16) 2_556
Cu2 N3 2.4573(16) .
O3 C7 1.257(2) .
C6 F9 1.322(2) .
C6 F8 1.324(2) .
C6 F7 1.324(2) .
C6 C7 1.531(3) .
C7 C8 1.388(3) .
C8 C9 1.395(3) .
C9 O4 1.260(2) .
C9 C10 1.536(3) .
C10 F12 1.317(18) .
C10 F10 1.330(2) .
C10 F11 1.335(2) .
C10 F12A 1.348(18) .
O01 N1 1.313(2) .
N1 C07 1.339(2) .
N1 C01 1.504(3) .
C01 C02 1.521(3) .
C01 C03 1.527(3) .
C01 C04 1.555(3) .
C04 N2 1.509(3) .
C04 C05 1.510(3) .
C04 C06 1.531(3) .
N2 O02 1.271(2) .
N2 C07 1.357(2) .
C07 C08 1.438(3) .
C08 C010 1.374(2) .
C08 C09 1.410(3) .
C09 N3 1.321(2) .
N3 N4 1.364(2) .
N4 C010 1.335(2) .
N4 C041 1.467(3) .
C041 C042 1.518(3) .
C042 C043 1.529(3) .
C043 C044 1.510(3) .
C1S C8S 1.020(3) 2_666
C1S C6S 1.2659 .
C1S C7S 1.341(3) 2_666
C1S C2S 1.3830 .
C1S C7S 1.5640 .
C2S C8S 0.456(3) 2_666
C2S C3S 1.2983 .
C2S C9S 1.559(3) 2_666
C2S C7S 1.679(3) 2_666
C3S C9S 0.400(3) 2_666
C3S C4S 1.4092 .
C3S C8S 1.720(3) 2_666
C3S C10S 1.770(3) 2_666
C4S C10S 0.602(3) 2_666
C4S C9S 1.063(3) 2_666
C4S C5S 1.4057 .
C5S C10S 0.806(3) 2_666
C5S C6S 1.4243 .
C6S C10S 1.926(3) 2_666
C7S C1S 1.341(3) 2_666
C7S C8S 1.4528 .
C7S C2S 1.679(3) 2_666
C7S C7S 1.924(3) 2_666
C8S C2S 0.456(3) 2_666
C8S C1S 1.020(3) 2_666
C8S C3S 1.720(3) 2_666
C8S C9S 1.9440 .
C9S C3S 0.400(3) 2_666
C9S C4S 1.063(3) 2_666
C9S C10S 1.4720 .
C9S C2S 1.560(3) 2_666
C10S C4S 0.602(3) 2_666
C10S C5S 0.806(3) 2_666
C10S C3S 1.770(3) 2_666
C10S C6S 1.926(3) 2_666
