#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:48:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178793 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/47/4104717.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_4104717
loop_
_publ_author_name
'Andrew Ozarowski'
'Iwona B. Szymańska'
'Tadeusz Muzioł'
'Julia Jezierska'
_publ_section_title
;
 High-Field EPR and Magnetic Susceptibility Studies on Binuclear and
 Tetranuclear Copper Trifluoroacetate Complexes. X-ray Structure
 Determination of Three Tetranuclear Quinoline Adducts of Copper(II)
 Trifluoroacetate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10279
_journal_page_last               10292
_journal_paper_doi               10.1021/ja902695y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C26 H16 Cu2 F12 N2 O9'
_chemical_formula_weight         855.49
_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                114.54(3)
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                102.31(3)
_cell_formula_units_Z            2
_cell_length_a                   10.480(2)
_cell_length_b                   13.107(3)
_cell_length_c                   13.399(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1619.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9318
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.435
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             848
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.410
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                3282
_reflns_number_total             4652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902695y_si_002.cif
_cod_data_source_block           20sp-1
_cod_original_cell_volume        1619.4(6)
_cod_database_code               4104717
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 0.45691(5) 0.08316(5) 0.46394(5) 0.0376(2) Uani 1 1 d . . .
Cu2 Cu 0.42222(6) -0.18756(5) 0.26646(5) 0.0443(2) Uani 1 1 d . . .
O5 O 0.5259(3) -0.0581(3) 0.4022(3) 0.0358(8) Uani 1 1 d . . .
H5 H 0.604(6) -0.044(5) 0.379(5) 0.068(19) Uiso 1 1 d . . .
O10 O 0.4039(4) 0.2284(3) 0.5306(3) 0.0543(9) Uani 1 1 d . . .
O11 O 0.5314(4) 0.3235(3) 0.6934(4) 0.0741(13) Uani 1 1 d . . .
C12 C 0.4473(5) 0.3113(5) 0.6229(5) 0.0486(14) Uani 1 1 d . A .
C13 C 0.3817(8) 0.4128(6) 0.6476(8) 0.083(2) Uani 1 1 d . . .
F14 F 0.4349(19) 0.5017(8) 0.7371(10) 0.127(5) Uani 0.66 1 d P A 1
F15 F 0.407(3) 0.4540(12) 0.5710(11) 0.155(6) Uani 0.66 1 d P A 1
F16 F 0.2622(14) 0.3828(14) 0.645(3) 0.216(13) Uani 0.66 1 d P A 1
F18 F 0.315(5) 0.418(5) 0.731(3) 0.22(2) Uani 0.34 1 d P A 2
F17 F 0.288(3) 0.401(2) 0.5857(19) 0.100(9) Uani 0.34 1 d P A 2
F19 F 0.464(3) 0.499(3) 0.669(7) 0.216(13) Uani 0.34 1 d P A 2
O20 O 0.4678(3) 0.1019(3) 0.3277(3) 0.0491(9) Uani 1 1 d . . .
O21 O 0.6742(4) 0.2101(3) 0.3824(3) 0.0591(10) Uani 1 1 d . . .
C22 C 0.5729(5) 0.1599(4) 0.3168(4) 0.0422(12) Uani 1 1 d . . .
C23 C 0.5703(7) 0.1686(6) 0.2081(6) 0.0672(17) Uani 1 1 d . . .
F24 F 0.6728(5) 0.2202(7) 0.1921(4) 0.190(3) Uani 1 1 d . . .
F25 F 0.5331(8) 0.0737(5) 0.1253(4) 0.190(3) Uani 1 1 d . . .
F26 F 0.4845(7) 0.2204(8) 0.1966(6) 0.200(3) Uani 1 1 d . . .
O30 O 0.2600(3) -0.1941(3) 0.3356(3) 0.0531(9) Uani 1 1 d . . .
O31 O 0.2438(3) -0.0117(3) 0.4060(3) 0.0554(10) Uani 1 1 d . . .
C32 C 0.2022(5) -0.1154(5) 0.3691(4) 0.0439(12) Uani 1 1 d . . .
C33 C 0.0513(5) -0.1599(5) 0.3570(6) 0.0629(16) Uani 1 1 d . . .
F34 F -0.0130(3) -0.0869(4) 0.3610(6) 0.146(2) Uani 1 1 d . . .
F35 F 0.0198(4) -0.1935(4) 0.4348(4) 0.1153(15) Uani 1 1 d . . .
F36 F 0.0035(4) -0.2555(4) 0.2659(4) 0.1143(16) Uani 1 1 d . . .
O40 O 0.7263(4) -0.0376(4) 0.2894(3) 0.0672(11) Uani 1 1 d . . .
O41 O 0.5623(4) -0.1834(4) 0.1764(3) 0.0792(13) Uani 1 1 d . . .
C42 C 0.6736(6) -0.1174(5) 0.2005(5) 0.0512(14) Uani 1 1 d . . .
C43 C 0.7531(7) -0.1411(7) 0.1035(6) 0.079(2) Uani 1 1 d . . .
F44 F 0.8532(6) -0.0579(5) 0.1183(5) 0.172(3) Uani 1 1 d . . .
F45 F 0.8071(8) -0.2217(6) 0.0912(6) 0.200(4) Uani 1 1 d . . .
F46 F 0.6931(6) -0.1679(9) 0.0145(5) 0.226(4) Uani 1 1 d . . .
N50 N 0.3058(4) -0.2956(4) 0.1241(4) 0.0546(12) Uani 1 1 d . . .
C51 C 0.2945(7) -0.4071(5) 0.0840(6) 0.083(2) Uani 1 1 d . . .
H51 H 0.343(3) -0.4319(15) 0.116(2) 0.050 Uiso 1 1 calc R . .
C52 C 0.2056(8) -0.4872(6) -0.0103(6) 0.102(3) Uani 1 1 d . . .
H52 H 0.2024 -0.5657 -0.0380 0.050 Uiso 1 1 calc R . .
C53 C 0.1260(8) -0.4510(6) -0.0602(6) 0.088(2) Uani 1 1 d . . .
H53 H 0.059(4) -0.509(3) -0.125(3) 0.050 Uiso 1 1 calc R . .
C54 C 0.1350(6) -0.3331(5) -0.0225(5) 0.0595(16) Uani 1 1 d . . .
C55 C 0.0552(6) -0.2866(7) -0.0706(5) 0.0713(19) Uani 1 1 d . . .
H55 H -0.012(4) -0.337(3) -0.131(3) 0.050 Uiso 1 1 calc R . .
C56 C 0.0733(7) -0.1720(7) -0.0319(6) 0.076(2) Uani 1 1 d . . .
H56 H 0.023(3) -0.1438(19) -0.063(2) 0.050 Uiso 1 1 calc R . .
C57 C 0.1689(6) -0.0976(6) 0.0555(5) 0.0696(18) Uani 1 1 d . . .
H57 H 0.1804(10) -0.025(4) 0.0775(14) 0.050 Uiso 1 1 calc R . .
C58 C 0.2452(6) -0.1366(5) 0.1077(5) 0.0593(16) Uani 1 1 d . . .
H58 H 0.311(3) -0.082(3) 0.171(3) 0.050 Uiso 1 1 calc R . .
C59 C 0.2297(5) -0.2552(5) 0.0710(4) 0.0501(14) Uani 1 1 d . . .
N60 N 0.9347(5) 0.2376(4) 0.3481(4) 0.0529(13) Uani 1 1 d . . .
H60 H 0.856(5) 0.222(5) 0.353(4) 0.056(18) Uiso 1 1 d . . .
C61 C 0.9915(6) 0.1552(6) 0.3389(5) 0.0673(19) Uani 1 1 d . . .
H61 H 0.948(3) 0.096(4) 0.3363(5) 0.050 Uiso 1 1 calc R . .
C62 C 1.1239(7) 0.1696(5) 0.3336(5) 0.074(2) Uani 1 1 d . . .
H62 H 1.158(2) 0.120(3) 0.3299(6) 0.050 Uiso 1 1 calc R . .
C63 C 1.1953(6) 0.2676(6) 0.3348(6) 0.0715(19) Uani 1 1 d . . .
H63 H 1.283(5) 0.2763(7) 0.3296(6) 0.050 Uiso 1 1 calc R . .
C64 C 1.1365(5) 0.3580(5) 0.3439(5) 0.0513(14) Uani 1 1 d . . .
C65 C 1.2031(6) 0.4632(5) 0.3463(5) 0.071(2) Uani 1 1 d . . .
H65 H 1.281(5) 0.4753(9) 0.3416(6) 0.050 Uiso 1 1 calc R . .
C66 C 1.1378(7) 0.5463(6) 0.3565(5) 0.076(2) Uani 1 1 d . . .
H66 H 1.178(3) 0.608(4) 0.3585(6) 0.050 Uiso 1 1 calc R . .
C67 C 1.0054(7) 0.5269(5) 0.3632(5) 0.0651(17) Uani 1 1 d . . .
H67 H 0.963(3) 0.582(3) 0.3691(6) 0.050 Uiso 1 1 calc R . .
C68 C 0.9369(6) 0.4260(5) 0.3611(4) 0.0545(15) Uani 1 1 d . . .
H68 H 0.847(5) 0.4140(8) 0.3667(5) 0.050 Uiso 1 1 calc R . .
C69 C 1.0008(5) 0.3405(4) 0.3507(4) 0.0433(12) Uani 1 1 d . . .
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
O20 Cu1 O10 88.99(15) . .
O20 Cu1 O5 170.54(14) . 2_656
O10 Cu1 O5 97.54(14) . 2_656
O20 Cu1 O5 91.80(14) . .
O10 Cu1 O5 175.32(14) . .
O5 Cu1 O5 81.14(14) 2_656 .
O20 Cu1 O31 90.07(15) . .
O10 Cu1 O31 89.04(14) . .
O5 Cu1 O31 96.84(14) 2_656 .
O5 Cu1 O31 95.56(13) . .
O20 Cu1 Cu1 131.67(11) . 2_656
O10 Cu1 Cu1 138.33(11) . 2_656
O5 Cu1 Cu1 40.97(9) 2_656 2_656
O5 Cu1 Cu1 40.17(9) . 2_656
O31 Cu1 Cu1 98.17(9) . 2_656
O41 Cu2 O30 169.94(17) . .
O41 Cu2 O5 94.40(16) . .
O30 Cu2 O5 92.71(15) . .
O41 Cu2 N50 85.94(18) . .
O30 Cu2 N50 85.75(17) . .
O5 Cu2 N50 169.16(16) . .
O41 Cu2 O11 95.26(19) . 2_656
O30 Cu2 O11 91.21(16) . 2_656
O5 Cu2 O11 94.88(14) . 2_656
N50 Cu2 O11 95.88(17) . 2_656
Cu1 O5 Cu2 117.97(16) 2_656 .
Cu1 O5 Cu1 98.86(14) 2_656 .
Cu2 O5 Cu1 116.12(15) . .
Cu1 O5 H5 112(3) 2_656 .
Cu2 O5 H5 101(3) . .
Cu1 O5 H5 111(4) . .
C12 O10 Cu1 128.0(3) . .
C12 O11 Cu2 127.2(4) . 2_656
O11 C12 O10 129.8(5) . .
O11 C12 C13 116.8(6) . .
O10 C12 C13 113.4(6) . .
F16 C13 F14 111.4(14) . .
F16 C13 F17 46.5(14) . .
F14 C13 F17 127.1(11) . .
F16 C13 F19 138.3(15) . .
F14 C13 F19 46(3) . .
F17 C13 F19 112(3) . .
F16 C13 F15 109.5(15) . .
F14 C13 F15 101.6(10) . .
F17 C13 F15 63.6(13) . .
F19 C13 F15 59(3) . .
F16 C13 F18 51.8(16) . .
F14 C13 F18 68(2) . .
F17 C13 F18 96(2) . .
F19 C13 F18 113(3) . .
F15 C13 F18 145.7(17) . .
F16 C13 C12 112.0(10) . .
F14 C13 C12 113.2(7) . .
F17 C13 C12 119.7(10) . .
F19 C13 C12 109.6(13) . .
F15 C13 C12 108.5(8) . .
F18 C13 C12 105.5(17) . .
C22 O20 Cu1 118.8(3) . .
O21 C22 O20 128.5(5) . .
O21 C22 C23 117.3(5) . .
O20 C22 C23 114.2(5) . .
F24 C23 F25 106.9(7) . .
F24 C23 F26 104.8(7) . .
F25 C23 F26 101.3(7) . .
F24 C23 C22 116.3(6) . .
F25 C23 C22 114.1(6) . .
F26 C23 C22 112.0(6) . .
C32 O30 Cu2 124.7(3) . .
C32 O31 Cu1 124.7(3) . .
O31 C32 O30 130.9(5) . .
O31 C32 C33 115.8(5) . .
O30 C32 C33 113.3(5) . .
F34 C33 F35 108.0(6) . .
F34 C33 F36 108.2(6) . .
F35 C33 F36 102.2(5) . .
F34 C33 C32 114.6(5) . .
F35 C33 C32 110.3(5) . .
F36 C33 C32 112.7(5) . .
C42 O41 Cu2 130.2(4) . .
O40 C42 O41 128.9(5) . .
O40 C42 C43 117.2(6) . .
O41 C42 C43 113.8(6) . .
F46 C43 F45 105.9(8) . .
F46 C43 F44 106.4(8) . .
F45 C43 F44 101.5(7) . .
F46 C43 C42 116.5(6) . .
F45 C43 C42 110.8(7) . .
F44 C43 C42 114.5(6) . .
C51 N50 C59 118.9(5) . .
C51 N50 Cu2 120.3(4) . .
C59 N50 Cu2 120.6(4) . .
N50 C51 C52 122.5(7) . .
N50 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C53 C52 C51 119.9(7) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.2(6) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
C53 C54 C55 124.2(6) . .
C53 C54 C59 117.6(6) . .
C55 C54 C59 118.2(6) . .
C56 C55 C54 120.5(7) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C55 C56 C57 120.7(7) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C58 C57 C56 121.7(7) . .
C58 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C57 C58 C59 119.9(6) . .
C57 C58 H58 120.1 . .
C59 C58 H58 120.1 . .
N50 C59 C58 120.3(5) . .
N50 C59 C54 120.7(5) . .
C58 C59 C54 119.0(5) . .
C61 N60 C69 123.1(5) . .
C61 N60 H60 114(4) . .
C69 N60 H60 123(4) . .
N60 C61 C62 120.7(6) . .
N60 C61 H61 119.7 . .
C62 C61 H61 119.7 . .
C63 C62 C61 119.7(6) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C62 C63 C64 120.8(6) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
C65 C64 C69 117.5(5) . .
C65 C64 C63 124.8(6) . .
C69 C64 C63 117.6(5) . .
C66 C65 C64 120.6(6) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 C67 120.5(6) . .
C65 C66 H66 119.8 . .
C67 C66 H66 119.8 . .
C68 C67 C66 120.8(6) . .
C68 C67 H67 119.6 . .
C66 C67 H67 119.6 . .
C67 C68 C69 119.7(6) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
N60 C69 C68 121.3(5) . .
N60 C69 C64 117.9(5) . .
C68 C69 C64 120.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O20 1.945(3) .
Cu1 O10 1.951(3) .
Cu1 O5 1.962(3) 2_656
Cu1 O5 1.994(3) .
Cu1 O31 2.241(3) .
Cu1 Cu1 3.0047(13) 2_656
Cu2 O41 1.940(4) .
Cu2 O30 1.969(4) .
Cu2 O5 1.968(3) .
Cu2 N50 1.995(4) .
Cu2 O11 2.201(4) 2_656
O5 Cu1 1.962(3) 2_656
O5 H5 0.90(6) .
O10 C12 1.244(6) .
O11 C12 1.204(6) .
O11 Cu2 2.201(4) 2_656
C12 C13 1.546(8) .
C13 F16 1.226(17) .
C13 F14 1.272(11) .
C13 F17 1.201(17) .
C13 F19 1.19(3) .
C13 F15 1.355(14) .
C13 F18 1.33(3) .
O20 C22 1.249(6) .
O21 C22 1.219(6) .
C22 C23 1.507(8) .
C23 F24 1.219(7) .
C23 F25 1.243(7) .
C23 F26 1.276(8) .
O30 C32 1.239(6) .
O31 C32 1.206(6) .
C32 C33 1.541(7) .
C33 F34 1.268(6) .
C33 F35 1.317(7) .
C33 F36 1.314(7) .
O40 C42 1.220(6) .
O41 C42 1.234(6) .
C42 C43 1.528(8) .
C43 F46 1.202(8) .
C43 F45 1.257(8) .
C43 F44 1.284(8) .
N50 C51 1.306(7) .
N50 C59 1.369(7) .
C51 C52 1.400(9) .
C51 H51 0.8493 .
C52 C53 1.326(9) .
C52 H52 0.9300 .
C53 C54 1.393(9) .
C53 H53 0.9988 .
C54 C55 1.411(9) .
C54 C59 1.418(7) .
C55 C56 1.335(9) .
C55 H55 0.9457 .
C56 C57 1.369(9) .
C56 H56 0.8879 .
C57 C58 1.349(8) .
C57 H57 0.8502 .
C58 C59 1.391(8) .
C58 H58 0.9753 .
N60 C61 1.306(7) .
N60 C69 1.364(7) .
N60 H60 0.82(5) .
C61 C62 1.369(8) .
C61 H61 0.8016 .
C62 C63 1.335(8) .
C62 H62 0.7874 .
C63 C64 1.413(8) .
C63 H63 0.9130 .
C64 C65 1.393(7) .
C64 C69 1.403(7) .
C65 C66 1.370(8) .
C65 H65 0.8128 .
C66 C67 1.370(8) .
C66 H66 0.8197 .
C67 C68 1.352(7) .
C67 H67 0.9040 .
C68 C69 1.386(7) .
C68 H68 0.9315 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O41 Cu2 O5 Cu1 -126.1(2) . 2_656
O30 Cu2 O5 Cu1 61.05(19) . 2_656
N50 Cu2 O5 Cu1 142.5(8) . 2_656
O11 Cu2 O5 Cu1 -30.4(2) 2_656 2_656
O41 Cu2 O5 Cu1 116.9(2) . .
O30 Cu2 O5 Cu1 -55.99(19) . .
N50 Cu2 O5 Cu1 25.5(10) . .
O11 Cu2 O5 Cu1 -147.4(2) 2_656 .
O20 Cu1 O5 Cu1 173.68(15) . 2_656
O10 Cu1 O5 Cu1 73.9(18) . 2_656
O5 Cu1 O5 Cu1 0.0 2_656 2_656
O31 Cu1 O5 Cu1 -96.08(15) . 2_656
O20 Cu1 O5 Cu2 -59.08(19) . .
O10 Cu1 O5 Cu2 -158.9(17) . .
O5 Cu1 O5 Cu2 127.2(2) 2_656 .
O31 Cu1 O5 Cu2 31.16(19) . .
Cu1 Cu1 O5 Cu2 127.2(2) 2_656 .
O20 Cu1 O10 C12 -132.7(5) . .
O5 Cu1 O10 C12 40.5(5) 2_656 .
O5 Cu1 O10 C12 -33(2) . .
O31 Cu1 O10 C12 137.2(5) . .
Cu1 Cu1 O10 C12 36.0(5) 2_656 .
Cu2 O11 C12 O10 -33.0(9) 2_656 .
Cu2 O11 C12 C13 147.5(5) 2_656 .
Cu1 O10 C12 O11 0.2(9) . .
Cu1 O10 C12 C13 179.7(5) . .
O11 C12 C13 F16 -121(2) . .
O10 C12 C13 F16 59(2) . .
O11 C12 C13 F14 6.0(16) . .
O10 C12 C13 F14 -173.6(13) . .
O11 C12 C13 F17 -172(2) . .
O10 C12 C13 F17 8(2) . .
O11 C12 C13 F19 56(5) . .
O10 C12 C13 F19 -124(5) . .
O11 C12 C13 F15 118.0(13) . .
O10 C12 C13 F15 -61.6(14) . .
O11 C12 C13 F18 -67(3) . .
O10 C12 C13 F18 114(3) . .
O10 Cu1 O20 C22 86.7(4) . .
O5 Cu1 O20 C22 -47.2(10) 2_656 .
O5 Cu1 O20 C22 -88.7(3) . .
O31 Cu1 O20 C22 175.7(3) . .
Cu1 Cu1 O20 C22 -83.2(4) 2_656 .
Cu1 O20 C22 O21 -0.8(7) . .
Cu1 O20 C22 C23 179.9(4) . .
O21 C22 C23 F24 3.8(10) . .
O20 C22 C23 F24 -176.9(7) . .
O21 C22 C23 F25 129.0(7) . .
O20 C22 C23 F25 -51.7(9) . .
O21 C22 C23 F26 -116.7(7) . .
O20 C22 C23 F26 62.7(8) . .
O41 Cu2 O30 C32 -71.0(11) . .
O5 Cu2 O30 C32 63.9(4) . .
N50 Cu2 O30 C32 -105.3(4) . .
O11 Cu2 O30 C32 158.9(4) 2_656 .
O20 Cu1 O31 C32 102.9(4) . .
O10 Cu1 O31 C32 -168.1(4) . .
O5 Cu1 O31 C32 -70.6(4) 2_656 .
O5 Cu1 O31 C32 11.1(4) . .
Cu1 Cu1 O31 C32 -29.3(4) 2_656 .
Cu1 O31 C32 O30 -14.5(8) . .
Cu1 O31 C32 C33 167.8(4) . .
Cu2 O30 C32 O31 -30.5(8) . .
Cu2 O30 C32 C33 147.2(4) . .
O31 C32 C33 F34 16.5(9) . .
O30 C32 C33 F34 -161.5(6) . .
O31 C32 C33 F35 -105.6(6) . .
O30 C32 C33 F35 76.3(6) . .
O31 C32 C33 F36 140.9(5) . .
O30 C32 C33 F36 -37.2(7) . .
O30 Cu2 O41 C42 132.7(8) . .
O5 Cu2 O41 C42 -2.2(6) . .
N50 Cu2 O41 C42 167.0(6) . .
O11 Cu2 O41 C42 -97.5(5) 2_656 .
Cu2 O41 C42 O40 1.6(10) . .
Cu2 O41 C42 C43 -178.1(5) . .
O40 C42 C43 F46 -141.3(9) . .
O41 C42 C43 F46 38.4(11) . .
O40 C42 C43 F45 97.6(8) . .
O41 C42 C43 F45 -82.7(8) . .
O40 C42 C43 F44 -16.4(10) . .
O41 C42 C43 F44 163.3(7) . .
O41 Cu2 N50 C51 88.2(5) . .
O30 Cu2 N50 C51 -97.4(5) . .
O5 Cu2 N50 C51 -179.6(8) . .
O11 Cu2 N50 C51 -6.6(5) 2_656 .
O41 Cu2 N50 C59 -96.3(4) . .
O30 Cu2 N50 C59 78.0(4) . .
O5 Cu2 N50 C59 -4.1(12) . .
O11 Cu2 N50 C59 168.8(4) 2_656 .
C59 N50 C51 C52 -1.2(10) . .
Cu2 N50 C51 C52 174.3(6) . .
N50 C51 C52 C53 -2.2(13) . .
C51 C52 C53 C54 3.2(13) . .
C52 C53 C54 C55 179.6(7) . .
C52 C53 C54 C59 -1.0(11) . .
C53 C54 C55 C56 -177.6(7) . .
C59 C54 C55 C56 3.1(9) . .
C54 C55 C56 C57 -0.4(10) . .
C55 C56 C57 C58 -2.0(10) . .
C56 C57 C58 C59 1.6(9) . .
C51 N50 C59 C58 -176.1(6) . .
Cu2 N50 C59 C58 8.4(7) . .
C51 N50 C59 C54 3.4(8) . .
Cu2 N50 C59 C54 -172.1(4) . .
C57 C58 C59 N50 -179.3(5) . .
C57 C58 C59 C54 1.2(8) . .
C53 C54 C59 N50 -2.3(8) . .
C55 C54 C59 N50 177.1(5) . .
C53 C54 C59 C58 177.2(6) . .
C55 C54 C59 C58 -3.4(8) . .
C69 N60 C61 C62 1.4(9) . .
N60 C61 C62 C63 -1.9(10) . .
C61 C62 C63 C64 1.4(10) . .
C62 C63 C64 C65 179.7(6) . .
C62 C63 C64 C69 -0.5(9) . .
C69 C64 C65 C66 0.9(9) . .
C63 C64 C65 C66 -179.4(6) . .
C64 C65 C66 C67 -0.7(10) . .
C65 C66 C67 C68 0.7(10) . .
C66 C67 C68 C69 -0.8(9) . .
C61 N60 C69 C68 -179.7(5) . .
C61 N60 C69 C64 -0.5(8) . .
C67 C68 C69 N60 -179.9(5) . .
C67 C68 C69 C64 1.0(8) . .
C65 C64 C69 N60 179.8(5) . .
C63 C64 C69 N60 0.0(8) . .
C65 C64 C69 C68 -1.0(8) . .
C63 C64 C69 C68 179.2(5) . .
