#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226401
loop_
_publ_author_name
'Ramos, Ana I.'
'Fernandes, José A.'
'Silva, Patrícia'
'Ribeiro-Claro, Paulo J. A.'
'Braga, Susana S.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Bis(μ-4-phenylpyridine
 N-oxide-κ²O:O)bis[bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]
;
_journal_coeditor_code           CV2732
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m824
_journal_page_last               m825
_journal_paper_doi               10.1107/S1600536810022567
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C5 H F6 O2)4 (C11 H9 N O)2]'
_chemical_formula_moiety         'C42 H22 Cu2 F24 N2 O10'
_chemical_formula_sum            'C42 H22 Cu2 F24 N2 O10'
_chemical_formula_weight         1297.70
_chemical_name_systematic
;
Bis(μ-4-phenylpyridine
N-oxide-κ²O:O)bis[bis(1,1,1,5,5,5-
hexafluoropentane-2,4-dionato)copper(II)]
;
_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
_cell_angle_alpha                99.055(2)
_cell_angle_beta                 99.036(2)
_cell_angle_gamma                98.258(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3830(4)
_cell_length_b                   10.7870(4)
_cell_length_c                   11.2498(4)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.93
_cell_volume                     1210.40(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       'omega/phi 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47759
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+2.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                5461
_reflns_number_total             6427
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2732.cif
_cod_data_source_block           I
_cod_database_code               2226401
_cod_database_fobs_code          2226401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 1.01536(3) 0.13209(3) -0.07044(3) 0.02205(10) Uani d . 1 . .
O O1 1.17596(17) 0.20733(17) 0.05247(16) 0.0235(4) Uani d . 1 . .
O O2 1.12021(19) 0.2109(2) -0.21003(18) 0.0312(4) Uani d . 1 . .
O O3 0.86603(19) 0.05900(18) -0.20302(18) 0.0284(4) Uani d . 1 . .
O O4 0.93026(17) 0.27435(17) -0.01281(18) 0.0255(4) Uani d . 1 . .
O O5 0.91578(18) 0.02993(17) 0.08021(16) 0.0238(4) Uani d . 1 . .
N N1 0.8997(2) 0.0995(2) 0.18579(19) 0.0217(4) Uani d . 1 . .
C C1 1.4020(2) 0.2518(2) 0.14122(18) 0.0382(7) Uani d D 1 . .
C C2 1.2903(2) 0.2335(2) 0.0291(2) 0.0227(5) Uani d . 1 . .
C C3 1.3311(3) 0.2502(3) -0.0794(2) 0.0273(5) Uani d . 1 . .
H H3 1.4233 0.2686 -0.0795 0.033 Uiso calc R 1 . .
C C4 1.2419(3) 0.2411(3) -0.1900(2) 0.0261(5) Uani d . 1 . .
C C5 1.3046(2) 0.2749(3) -0.2985(2) 0.0426(7) Uani d D 1 . .
C C6 0.6641(2) 0.03964(18) -0.3416(2) 0.0404(7) Uani d D 1 . .
C C7 0.7645(3) 0.1076(3) -0.2257(2) 0.0272(5) Uani d . 1 . .
C C8 0.7299(3) 0.2135(3) -0.1602(3) 0.0329(6) Uani d . 1 . .
H H8 0.6459 0.2359 -0.1852 0.039 Uiso calc R 1 . .
C C9 0.8158(2) 0.2876(2) -0.0585(2) 0.0247(5) Uani d . 1 . .
C C10 0.7717(3) 0.4038(3) 0.0107(3) 0.0303(6) Uani d . 1 . .
C C11 1.0036(3) 0.1754(3) 0.2619(2) 0.0272(5) Uani d . 1 . .
H H11 1.0903 0.1761 0.2446 0.033 Uiso calc R 1 . .
C C12 0.9841(3) 0.2522(3) 0.3650(2) 0.0261(5) Uani d . 1 . .
H H12 1.0580 0.3048 0.4192 0.031 Uiso calc R 1 . .
C C13 0.8573(2) 0.2537(2) 0.3912(2) 0.0214(4) Uani d . 1 . .
C C14 0.7527(2) 0.1713(3) 0.3101(2) 0.0256(5) Uani d . 1 . .
H H14 0.6651 0.1677 0.3258 0.031 Uiso calc R 1 . .
C C15 0.7754(2) 0.0959(2) 0.2086(2) 0.0249(5) Uani d . 1 . .
H H15 0.7035 0.0408 0.1539 0.030 Uiso calc R 1 . .
C C16 0.8344(2) 0.3403(2) 0.4986(2) 0.0228(5) Uani d . 1 . .
C C17 0.9250(3) 0.3653(3) 0.6087(2) 0.0299(5) Uani d . 1 . .
H H17 1.0018 0.3265 0.6148 0.036 Uiso calc R 1 . .
C C18 0.9035(3) 0.4465(3) 0.7091(3) 0.0356(6) Uani d . 1 . .
H H18 0.9657 0.4631 0.7837 0.043 Uiso calc R 1 . .
C C19 0.7924(3) 0.5035(3) 0.7018(3) 0.0365(6) Uani d . 1 . .
H H19 0.7783 0.5591 0.7711 0.044 Uiso calc R 1 . .
C C20 0.7019(3) 0.4793(3) 0.5936(3) 0.0398(7) Uani d . 1 . .
H H20 0.6254 0.5185 0.5884 0.048 Uiso calc R 1 . .
C C21 0.7225(3) 0.3976(3) 0.4916(3) 0.0325(6) Uani d . 1 . .
H H21 0.6598 0.3811 0.4173 0.039 Uiso calc R 1 . .
F F1 1.36023(19) 0.2437(2) 0.24323(16) 0.0546(6) Uani d D 1 . .
F F2 1.4801(3) 0.3614(3) 0.1595(2) 0.1153(16) Uani d D 1 . .
F F3 1.4749(3) 0.1648(3) 0.1247(2) 0.150(2) Uani d D 1 . .
F F4 1.3541(8) 0.3951(3) -0.2833(5) 0.122(4) Uani d PD 0.50 . .
F F5 1.4012(5) 0.2125(7) -0.3118(5) 0.084(3) Uani d PD 0.50 . .
F F6 1.2224(4) 0.2467(7) -0.4024(3) 0.0588(17) Uani d PD 0.50 . .
F F4' 1.2595(7) 0.3725(7) -0.3328(9) 0.109(4) Uani d PD 0.50 . .
F F5' 1.4329(2) 0.3025(8) -0.2815(7) 0.098(4) Uani d PD 0.50 . .
F F6' 1.2680(10) 0.1810(7) -0.3909(6) 0.199(8) Uani d PD 0.50 . .
F F7 0.7002(2) -0.0620(2) -0.3950(2) 0.0803(9) Uani d D 1 . .
F F8 0.6504(3) 0.1140(2) -0.4212(2) 0.0945(12) Uani d D 1 . .
F F9 0.54684(19) 0.0040(2) -0.3187(2) 0.0723(8) Uani d D 1 . .
F F10 0.85443(17) 0.51032(16) 0.01099(18) 0.0366(4) Uani d . 1 . .
F F11 0.7719(2) 0.3931(2) 0.12708(19) 0.0483(5) Uani d . 1 . .
F F12 0.65074(17) 0.41987(19) -0.0375(2) 0.0465(5) Uani d . 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'
Cu Cu 0.3201 1.2651 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O2 . . 87.50(7) ?
O1 Cu1 O5 . . 91.03(7) ?
O1 Cu1 O5 . 2_755 86.68(8) ?
O2 Cu1 O5 . . 174.17(7) ?
O3 Cu1 O1 . . 174.96(8) ?
O3 Cu1 O2 . . 87.73(8) ?
O3 Cu1 O4 . . 92.62(8) ?
O3 Cu1 O5 . . 93.57(7) ?
O3 Cu1 O5 . 2_755 92.35(8) ?
O4 Cu1 O1 . . 89.86(8) ?
O4 Cu1 O2 . . 101.08(8) ?
O4 Cu1 O5 . . 84.55(7) ?
O4 Cu1 O5 . 2_755 161.06(8) ?
O5 Cu1 O2 2_755 . 97.37(8) ?
O5 Cu1 O5 2_755 . 76.90(7) ?
C2 O1 Cu1 . . 125.00(16) ?
C4 O2 Cu1 . . 120.66(17) ?
C7 O3 Cu1 . . 124.47(18) ?
C9 O4 Cu1 . . 124.12(18) ?
N1 O5 Cu1 . 2_755 123.68(14) ?
N1 O5 Cu1 . . 120.78(14) ?
Cu1 O5 Cu1 2_755 . 103.10(7) ?
C11 N1 O5 . . 120.6(2) ?
C11 N1 C15 . . 121.3(2) ?
O5 N1 C15 . . 117.9(2) ?
C11 N1 Cu1 . 2_755 109.45(16) ?
C15 N1 Cu1 . 2_755 120.81(16) ?
F3 C1 F1 . . 106.88(13) ?
F3 C1 F2 . . 106.82(13) ?
F1 C1 F2 . . 106.45(13) ?
F3 C1 C2 . . 109.60(18) ?
F1 C1 C2 . . 113.95(18) ?
F2 C1 C2 . . 112.73(19) ?
O1 C2 C3 . . 130.7(2) ?
O1 C2 C1 . . 113.9(2) ?
C3 C2 C1 . . 115.4(2) ?
C3 C2 Cu1 . . 97.93(16) ?
C1 C2 Cu1 . . 145.40(16) ?
C2 C3 C4 . . 122.9(2) ?
C2 C3 H3 . . 118.5 ?
C4 C3 H3 . . 118.5 ?
O2 C4 C3 . . 128.2(2) ?
O2 C4 C5 . . 116.2(2) ?
C3 C4 C5 . . 115.6(2) ?
C3 C4 Cu1 . . 89.46(16) ?
C5 C4 Cu1 . . 154.41(17) ?
F6' C5 F4 . . 135.8(5) ?
F4 C5 F6 . . 106.84(14) ?
F6' C5 F5' . . 106.86(14) ?
F4 C5 F5' . . 64.2(3) ?
F6 C5 F5' . . 127.3(4) ?
F6' C5 F4' . . 106.77(15) ?
F4 C5 F4' . . 46.5(3) ?
F6 C5 F4' . . 66.4(4) ?
F5' C5 F4' . . 106.66(14) ?
F6' C5 F5 . . 69.7(4) ?
F4 C5 F5 . . 106.75(14) ?
F6 C5 F5 . . 106.59(14) ?
F4' C5 F5 . . 139.5(4) ?
F6' C5 C4 . . 109.4(4) ?
F4 C5 C4 . . 112.7(3) ?
F6 C5 C4 . . 113.5(3) ?
F5' C5 C4 . . 117.6(3) ?
F4' C5 C4 . . 109.0(3) ?
F5 C5 C4 . . 110.1(3) ?
F7 C6 F8 . . 107.26(13) ?
F7 C6 F9 . . 106.60(13) ?
F8 C6 F9 . . 106.74(13) ?
F7 C6 C7 . . 112.20(19) ?
F8 C6 C7 . . 111.06(18) ?
F9 C6 C7 . . 112.64(19) ?
O3 C7 C8 . . 128.7(2) ?
O3 C7 C6 . . 115.7(2) ?
C8 C7 C6 . . 115.7(2) ?
C8 C7 Cu1 . . 94.49(17) ?
C6 C7 Cu1 . . 149.74(18) ?
C7 C8 C9 . . 121.1(2) ?
C7 C8 Cu1 . . 60.54(14) ?
C9 C8 Cu1 . . 60.60(15) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
Cu1 C8 H8 . . 178.7 ?
O4 C9 C8 . . 128.7(3) ?
O4 C9 C10 . . 112.6(2) ?
C8 C9 C10 . . 118.7(2) ?
C8 C9 Cu1 . . 94.28(17) ?
C10 C9 Cu1 . . 146.95(18) ?
F10 C10 F11 . . 107.2(2) ?
F10 C10 F12 . . 107.2(2) ?
F11 C10 F12 . . 107.7(2) ?
F10 C10 C9 . . 110.8(2) ?
F11 C10 C9 . . 110.5(2) ?
F12 C10 C9 . . 113.3(2) ?
N1 C11 C12 . . 119.8(2) ?
N1 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C11 C12 C13 . . 120.9(2) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C12 C13 C14 . . 117.0(2) ?
C12 C13 C16 . . 121.4(2) ?
C14 C13 C16 . . 121.6(2) ?
C15 C14 C13 . . 120.6(2) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
N1 C15 C14 . . 120.2(2) ?
N1 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C21 C16 C17 . . 119.1(2) ?
C21 C16 C13 . . 120.6(2) ?
C17 C16 C13 . . 120.3(2) ?
C18 C17 C16 . . 120.3(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.6(3) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 119.7(3) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 120.3(3) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C16 C21 C20 . . 120.1(3) ?
C16 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
F4' F4 C5 . . 66.82(18) ?
F4' F4 F5' . . 119.4(3) ?
C5 F4 F5' . . 57.93(16) ?
F5' F5 C5 . . 68.07(17) ?
F5' F5 F6' . . 114.9(4) ?
C5 F5 F6' . . 55.1(2) ?
F6' F6 C5 . . 69.2(2) ?
F6' F6 F4' . . 124.3(2) ?
C5 F6 F4' . . 56.8(2) ?
F4 F4' C5 . . 66.69(17) ?
F4 F4' F6 . . 115.9(4) ?
C5 F4' F6 . . 56.8(2) ?
F5 F5' C5 . . 68.22(18) ?
F5 F5' F4 . . 124.5(2) ?
C5 F5' F4 . . 57.91(16) ?
F6 F6' C5 . . 69.3(2) ?
F6 F6' F5 . . 118.1(4) ?
C5 F6' F5 . . 55.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.9711(17) ?
Cu1 O2 . 2.251(2) ?
Cu1 O3 . 1.9500(19) ?
Cu1 O4 . 1.9524(18) ?
Cu1 O5 . 2.4427(18) ?
Cu1 O5 2_755 1.9751(18) ?
O1 C2 . 1.258(3) ?
O2 C4 . 1.234(3) ?
O3 C7 . 1.252(3) ?
O4 C9 . 1.256(3) ?
O5 N1 . 1.349(3) ?
O5 Cu1 2_755 1.9751(18) ?
N1 C11 . 1.343(3) ?
N1 C15 . 1.351(3) ?
N1 Cu1 2_755 2.945(2) ?
C1 F3 . 1.297(4) ?
C1 F1 . 1.300(3) ?
C1 F2 . 1.301(4) ?
C1 C2 . 1.540(3) ?
C2 C3 . 1.383(4) ?
C3 C4 . 1.410(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.540(3) ?
C5 F6' . 1.2982(15) ?
C5 F4 . 1.2985(15) ?
C5 F6 . 1.2987(15) ?
C5 F5' . 1.2989(15) ?
C5 F4' . 1.2998(15) ?
C5 F5 . 1.3003(15) ?
C6 F7 . 1.298(3) ?
C6 F8 . 1.298(3) ?
C6 F9 . 1.301(3) ?
C6 C7 . 1.542(3) ?
C7 C8 . 1.383(4) ?
C8 C9 . 1.390(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.535(4) ?
C10 F10 . 1.331(3) ?
C10 F11 . 1.332(4) ?
C10 F12 . 1.334(3) ?
C11 C12 . 1.375(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.395(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.399(4) ?
C13 C16 . 1.479(3) ?
C14 C15 . 1.367(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C21 . 1.390(4) ?
C16 C17 . 1.396(4) ?
C17 C18 . 1.384(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.381(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.380(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.397(4) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
F4 F4' . 1.025(7) ?
F4 F5' . 1.379(6) ?
F5 F5' . 0.968(7) ?
F5 F6' . 1.485(7) ?
F6 F6' . 0.921(9) ?
F6 F4' . 1.423(7) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
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O4 Cu1 O1 C2 . . . . -124.4(2) ?
O5 Cu1 O1 C2 2_755 . . . 74.2(2) ?
O2 Cu1 O1 C2 . . . . -23.3(2) ?
O5 Cu1 O1 C2 . . . . 151.0(2) ?
O3 Cu1 O2 C4 . . . . -158.9(2) ?
O4 Cu1 O2 C4 . . . . 108.8(2) ?
O1 Cu1 O2 C4 . . . . 19.5(2) ?
O5 Cu1 O2 C4 2_755 . . . -66.9(2) ?
O4 Cu1 O3 C7 . . . . 1.8(2) ?
O5 Cu1 O3 C7 2_755 . . . 163.5(2) ?
O2 Cu1 O3 C7 . . . . -99.2(2) ?
O5 Cu1 O3 C7 . . . . 86.5(2) ?
O3 Cu1 O4 C9 . . . . 2.8(2) ?
O1 Cu1 O4 C9 . . . . 178.4(2) ?
O5 Cu1 O4 C9 2_755 . . . -102.3(3) ?
O2 Cu1 O4 C9 . . . . 91.0(2) ?
O5 Cu1 O4 C9 . . . . -90.5(2) ?
O3 Cu1 O5 N1 . . . . -125.16(16) ?
O4 Cu1 O5 N1 . . . . -32.87(16) ?
O1 Cu1 O5 N1 . . . . 56.90(16) ?
O5 Cu1 O5 N1 2_755 . . . 143.3(2) ?
O3 Cu1 O5 Cu1 . . . 2_755 91.59(9) ?
O4 Cu1 O5 Cu1 . . . 2_755 -176.12(9) ?
O1 Cu1 O5 Cu1 . . . 2_755 -86.35(8) ?
O5 Cu1 O5 Cu1 2_755 . . 2_755 0.0 ?
Cu1 O5 N1 C11 2_755 . . . 79.3(3) ?
Cu1 O5 N1 C11 . . . . -56.3(3) ?
Cu1 O5 N1 C15 2_755 . . . -104.5(2) ?
Cu1 O5 N1 C15 . . . . 119.9(2) ?
Cu1 O5 N1 Cu1 . . . 2_755 -135.6(2) ?
Cu1 O1 C2 C3 . . . . 18.9(4) ?
Cu1 O1 C2 C1 . . . . -162.19(14) ?
F3 C1 C2 O1 . . . . 116.4(2) ?
F1 C1 C2 O1 . . . . -3.3(3) ?
F2 C1 C2 O1 . . . . -124.8(2) ?
F3 C1 C2 C3 . . . . -64.5(3) ?
F1 C1 C2 C3 . . . . 175.8(2) ?
F2 C1 C2 C3 . . . . 54.3(3) ?
F3 C1 C2 Cu1 . . . . 98.8(3) ?
F1 C1 C2 Cu1 . . . . -20.9(3) ?
F2 C1 C2 Cu1 . . . . -142.3(3) ?
O3 Cu1 C2 O1 . . . . 179.0(2) ?
O4 Cu1 C2 O1 . . . . 57.4(2) ?
O5 Cu1 C2 O1 2_755 . . . -103.6(2) ?
O2 Cu1 C2 O1 . . . . 154.8(2) ?
O5 Cu1 C2 O1 . . . . -30.8(2) ?
O3 Cu1 C2 C3 . . . . 13.4(3) ?
O4 Cu1 C2 C3 . . . . -108.30(17) ?
O1 Cu1 C2 C3 . . . . -165.7(3) ?
O5 Cu1 C2 C3 2_755 . . . 90.73(17) ?
O2 Cu1 C2 C3 . . . . -10.82(16) ?
O5 Cu1 C2 C3 . . . . 163.51(16) ?
O3 Cu1 C2 C1 . . . . -151.5(2) ?
O4 Cu1 C2 C1 . . . . 86.9(3) ?
O1 Cu1 C2 C1 . . . . 29.5(2) ?
O5 Cu1 C2 C1 2_755 . . . -74.1(3) ?
O2 Cu1 C2 C1 . . . . -175.7(3) ?
O5 Cu1 C2 C1 . . . . -1.3(3) ?
O1 C2 C3 C4 . . . . 1.0(5) ?
C1 C2 C3 C4 . . . . -177.9(2) ?
Cu1 C2 C3 C4 . . . . 11.5(3) ?
Cu1 O2 C4 C3 . . . . -9.7(4) ?
Cu1 O2 C4 C5 . . . . 171.25(17) ?
C2 C3 C4 O2 . . . . -4.6(5) ?
C2 C3 C4 C5 . . . . 174.4(2) ?
C2 C3 C4 Cu1 . . . . -10.7(3) ?
O3 Cu1 C4 O2 . . . . 22.0(2) ?
O4 Cu1 C4 O2 . . . . -76.0(2) ?
O1 Cu1 C4 O2 . . . . -159.0(2) ?
O5 Cu1 C4 O2 2_755 . . . 114.2(2) ?
O5 Cu1 C4 O2 . . . . 168.04(19) ?
O3 Cu1 C4 C3 . . . . -165.59(16) ?
O4 Cu1 C4 C3 . . . . 96.36(16) ?
O1 Cu1 C4 C3 . . . . 13.38(16) ?
O5 Cu1 C4 C3 2_755 . . . -73.38(16) ?
O2 Cu1 C4 C3 . . . . 172.4(3) ?
O5 Cu1 C4 C3 . . . . -19.6(3) ?
O3 Cu1 C4 C5 . . . . 3.6(4) ?
O4 Cu1 C4 C5 . . . . -94.5(4) ?
O1 Cu1 C4 C5 . . . . -177.4(4) ?
O5 Cu1 C4 C5 2_755 . . . 95.8(4) ?
O2 Cu1 C4 C5 . . . . -18.4(3) ?
O5 Cu1 C4 C5 . . . . 149.6(3) ?
O2 C4 C5 F6' . . . . -55.4(6) ?
C3 C4 C5 F6' . . . . 125.4(6) ?
Cu1 C4 C5 F6' . . . . -42.6(7) ?
O2 C4 C5 F4 . . . . 110.8(5) ?
C3 C4 C5 F4 . . . . -68.4(5) ?
Cu1 C4 C5 F4 . . . . 123.6(5) ?
O2 C4 C5 F6 . . . . -10.8(4) ?
C3 C4 C5 F6 . . . . 170.0(4) ?
Cu1 C4 C5 F6 . . . . 2.0(6) ?
O2 C4 C5 F5' . . . . -177.5(5) ?
C3 C4 C5 F5' . . . . 3.3(5) ?
Cu1 C4 C5 F5' . . . . -164.7(5) ?
O2 C4 C5 F4' . . . . 61.0(5) ?
C3 C4 C5 F4' . . . . -118.2(5) ?
Cu1 C4 C5 F4' . . . . 73.8(6) ?
O2 C4 C5 F5 . . . . -130.2(4) ?
C3 C4 C5 F5 . . . . 50.6(4) ?
Cu1 C4 C5 F5 . . . . -117.3(5) ?
Cu1 O3 C7 C8 . . . . -5.6(4) ?
Cu1 O3 C7 C6 . . . . 174.94(14) ?
F7 C6 C7 O3 . . . . 2.6(3) ?
F8 C6 C7 O3 . . . . -117.5(2) ?
F9 C6 C7 O3 . . . . 122.9(2) ?
F7 C6 C7 C8 . . . . -177.0(2) ?
F8 C6 C7 C8 . . . . 63.0(3) ?
F9 C6 C7 C8 . . . . -56.7(3) ?
F7 C6 C7 Cu1 . . . . 8.2(4) ?
F8 C6 C7 Cu1 . . . . -111.8(3) ?
F9 C6 C7 Cu1 . . . . 128.5(3) ?
O4 Cu1 C7 O3 . . . . -178.1(2) ?
O1 Cu1 C7 O3 . . . . 166.4(2) ?
O5 Cu1 C7 O3 2_755 . . . -17.9(2) ?
O2 Cu1 C7 O3 . . . . 80.6(2) ?
O5 Cu1 C7 O3 . . . . -94.6(2) ?
O3 Cu1 C7 C8 . . . . 175.6(3) ?
O4 Cu1 C7 C8 . . . . -2.47(17) ?
O1 Cu1 C7 C8 . . . . -17.9(3) ?
O5 Cu1 C7 C8 2_755 . . . 157.75(17) ?
O2 Cu1 C7 C8 . . . . -103.75(18) ?
O5 Cu1 C7 C8 . . . . 81.09(18) ?
O3 Cu1 C7 C6 . . . . -9.1(3) ?
O4 Cu1 C7 C6 . . . . 172.8(3) ?
O1 Cu1 C7 C6 . . . . 157.4(3) ?
O5 Cu1 C7 C6 2_755 . . . -27.0(3) ?
O2 Cu1 C7 C6 . . . . 71.5(3) ?
O5 Cu1 C7 C6 . . . . -103.6(3) ?
O3 C7 C8 C9 . . . . 4.6(5) ?
C6 C7 C8 C9 . . . . -175.9(2) ?
Cu1 C7 C8 C9 . . . . 1.5(3) ?
O3 C7 C8 Cu1 . . . . 3.1(2) ?
C6 C7 C8 Cu1 . . . . -177.4(2) ?
O3 Cu1 C8 C7 . . . . -2.18(16) ?
O4 Cu1 C8 C7 . . . . 176.8(2) ?
O1 Cu1 C8 C7 . . . . 171.52(16) ?
O5 Cu1 C8 C7 2_755 . . . -29.7(2) ?
O2 Cu1 C8 C7 . . . . 77.99(18) ?
O5 Cu1 C8 C7 . . . . -98.95(18) ?
O3 Cu1 C8 C9 . . . . 179.3(2) ?
O4 Cu1 C8 C9 . . . . -1.75(16) ?
O1 Cu1 C8 C9 . . . . -7.0(2) ?
O5 Cu1 C8 C9 2_755 . . . 151.74(16) ?
O2 Cu1 C8 C9 . . . . -100.53(17) ?
O5 Cu1 C8 C9 . . . . 82.53(17) ?
Cu1 O4 C9 C8 . . . . -4.4(4) ?
Cu1 O4 C9 C10 . . . . 176.38(17) ?
C7 C8 C9 O4 . . . . 1.0(5) ?
Cu1 C8 C9 O4 . . . . 2.5(2) ?
C7 C8 C9 C10 . . . . -179.8(3) ?
Cu1 C8 C9 C10 . . . . -178.3(3) ?
C7 C8 C9 Cu1 . . . . -1.5(3) ?
O3 Cu1 C9 O4 . . . . -177.1(2) ?
O1 Cu1 C9 O4 . . . . -1.7(2) ?
O5 Cu1 C9 O4 2_755 . . . 131.5(2) ?
O2 Cu1 C9 O4 . . . . -93.2(2) ?
O5 Cu1 C9 O4 . . . . 87.5(2) ?
O3 Cu1 C9 C8 . . . . -0.53(17) ?
O4 Cu1 C9 C8 . . . . 176.5(3) ?
O1 Cu1 C9 C8 . . . . 174.81(16) ?
O5 Cu1 C9 C8 2_755 . . . -52.0(3) ?
O2 Cu1 C9 C8 . . . . 83.36(18) ?
O5 Cu1 C9 C8 . . . . -95.98(17) ?
O3 Cu1 C9 C10 . . . . 176.8(3) ?
O4 Cu1 C9 C10 . . . . -6.1(3) ?
O1 Cu1 C9 C10 . . . . -7.9(3) ?
O5 Cu1 C9 C10 2_755 . . . 125.3(3) ?
O2 Cu1 C9 C10 . . . . -99.3(3) ?
O5 Cu1 C9 C10 . . . . 81.4(3) ?
O4 C9 C10 F10 . . . . 59.0(3) ?
C8 C9 C10 F10 . . . . -120.3(3) ?
Cu1 C9 C10 F10 . . . . 62.7(4) ?
O4 C9 C10 F11 . . . . -59.7(3) ?
C8 C9 C10 F11 . . . . 121.0(3) ?
Cu1 C9 C10 F11 . . . . -55.9(4) ?
O4 C9 C10 F12 . . . . 179.4(2) ?
C8 C9 C10 F12 . . . . 0.1(4) ?
Cu1 C9 C10 F12 . . . . -176.8(2) ?
O5 N1 C11 C12 . . . . 175.6(2) ?
C15 N1 C11 C12 . . . . -0.5(4) ?
Cu1 N1 C11 C12 2_755 . . . -148.8(2) ?
N1 C11 C12 C13 . . . . -0.8(4) ?
C11 C12 C13 C14 . . . . 1.9(4) ?
C11 C12 C13 C16 . . . . -177.1(2) ?
C12 C13 C14 C15 . . . . -1.7(4) ?
C16 C13 C14 C15 . . . . 177.3(2) ?
C11 N1 C15 C14 . . . . 0.7(4) ?
O5 N1 C15 C14 . . . . -175.5(2) ?
Cu1 N1 C15 C14 2_755 . . . 145.5(2) ?
C13 C14 C15 N1 . . . . 0.5(4) ?
C12 C13 C16 C21 . . . . 142.6(3) ?
C14 C13 C16 C21 . . . . -36.3(4) ?
C12 C13 C16 C17 . . . . -37.6(4) ?
C14 C13 C16 C17 . . . . 143.5(3) ?
C21 C16 C17 C18 . . . . -0.2(4) ?
C13 C16 C17 C18 . . . . 179.9(3) ?
C16 C17 C18 C19 . . . . 0.1(5) ?
C17 C18 C19 C20 . . . . 0.0(5) ?
C18 C19 C20 C21 . . . . 0.0(5) ?
C17 C16 C21 C20 . . . . 0.3(4) ?
C13 C16 C21 C20 . . . . -179.9(3) ?
C19 C20 C21 C16 . . . . -0.2(5) ?
F6' C5 F4 F4' . . . . 66.1(6) ?
F6 C5 F4 F4' . . . . 30.2(6) ?
F5' C5 F4 F4' . . . . 154.1(6) ?
F5 C5 F4 F4' . . . . 144.0(6) ?
C4 C5 F4 F4' . . . . -95.1(6) ?
F6' C5 F4 F5' . . . . -88.0(4) ?
F6 C5 F4 F5' . . . . -123.8(5) ?
F4' C5 F4 F5' . . . . -154.1(6) ?
F5 C5 F4 F5' . . . . -10.1(5) ?
C4 C5 F4 F5' . . . . 110.8(4) ?
F6' C5 F5 F5' . . . . 146.6(6) ?
F4 C5 F5 F5' . . . . 13.2(6) ?
F6 C5 F5 F5' . . . . 127.1(6) ?
F4' C5 F5 F5' . . . . 54.2(9) ?
C4 C5 F5 F5' . . . . -109.4(6) ?
F4 C5 F5 F6' . . . . -133.4(5) ?
F6 C5 F5 F6' . . . . -19.4(5) ?
F5' C5 F5 F6' . . . . -146.6(6) ?
F4' C5 F5 F6' . . . . -92.3(5) ?
C4 C5 F5 F6' . . . . 104.0(4) ?
F4 C5 F6 F6' . . . . 141.9(6) ?
F5' C5 F6 F6' . . . . 71.9(6) ?
F4' C5 F6 F6' . . . . 165.4(7) ?
F5 C5 F6 F6' . . . . 28.1(6) ?
C4 C5 F6 F6' . . . . -93.2(7) ?
F6' C5 F6 F4' . . . . -165.4(7) ?
F4 C5 F6 F4' . . . . -23.5(4) ?
F5' C5 F6 F4' . . . . -93.5(4) ?
F5 C5 F6 F4' . . . . -137.3(4) ?
C4 C5 F6 F4' . . . . 101.3(3) ?
F5' F4 F4' C5 . . . . 25.2(5) ?
C5 F4 F4' F6 . . . . -29.3(4) ?
F5' F4 F4' F6 . . . . -4.1(8) ?
F6' C5 F4' F4 . . . . -138.2(6) ?
F6 C5 F4' F4 . . . . -148.3(6) ?
F5' C5 F4' F4 . . . . -24.3(6) ?
F5 C5 F4' F4 . . . . -60.1(8) ?
C4 C5 F4' F4 . . . . 103.7(5) ?
F6' C5 F4' F6 . . . . 10.0(5) ?
F4 C5 F4' F6 . . . . 148.3(6) ?
F5' C5 F4' F6 . . . . 124.0(5) ?
F5 C5 F4' F6 . . . . 88.2(5) ?
C4 C5 F4' F6 . . . . -108.1(3) ?
F6' F6 F4' F4 . . . . 15.9(10) ?
C5 F6 F4' F4 . . . . 32.5(5) ?
F6' F6 F4' C5 . . . . -16.5(7) ?
F6' F5 F5' C5 . . . . 29.9(4) ?
C5 F5 F5' F4 . . . . -14.5(6) ?
F6' F5 F5' F4 . . . . 15.4(9) ?
F6' C5 F5' F5 . . . . -32.7(7) ?
F4 C5 F5' F5 . . . . -165.9(7) ?
F6 C5 F5' F5 . . . . -73.9(5) ?
F4' C5 F5' F5 . . . . -146.6(6) ?
C4 C5 F5' F5 . . . . 90.8(6) ?
F6' C5 F5' F4 . . . . 133.3(5) ?
F6 C5 F5' F4 . . . . 92.1(3) ?
F4' C5 F5' F4 . . . . 19.3(5) ?
F5 C5 F5' F4 . . . . 165.9(7) ?
C4 C5 F5' F4 . . . . -103.3(3) ?
F4' F4 F5' F5 . . . . -11.6(11) ?
C5 F4 F5' F5 . . . . 15.9(7) ?
F4' F4 F5' C5 . . . . -27.5(6) ?
F4' F6 F6' C5 . . . . 14.8(7) ?
C5 F6 F6' F5 . . . . -26.6(5) ?
F4' F6 F6' F5 . . . . -11.8(10) ?
F4 C5 F6' F6 . . . . -57.8(7) ?
F5' C5 F6' F6 . . . . -127.8(6) ?
F4' C5 F6' F6 . . . . -13.9(6) ?
F5 C5 F6' F6 . . . . -151.2(6) ?
C4 C5 F6' F6 . . . . 103.9(6) ?
F4 C5 F6' F5 . . . . 93.5(5) ?
F6 C5 F6' F5 . . . . 151.2(6) ?
F5' C5 F6' F5 . . . . 23.4(4) ?
F4' C5 F6' F5 . . . . 137.3(4) ?
C4 C5 F6' F5 . . . . -104.9(3) ?
F5' F5 F6' F6 . . . . -3.6(8) ?
C5 F5 F6' F6 . . . . 30.7(6) ?
F5' F5 F6' C5 . . . . -34.3(5) ?
