#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325616.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_4325616
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                99.355(3)
_cell_angle_beta                 113.206(3)
_cell_angle_gamma                95.233(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7506(5)
_cell_length_b                   13.3890(7)
_cell_length_c                   13.5765(7)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.39
_cell_volume                     1746.04(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      175(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0773
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27889
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.4902
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             838
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                4845
_reflns_number_total             8224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_21.cif
_cod_data_source_block           phbu175
_cod_original_cell_volume        1746.04(15)
_cod_database_code               4325616
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 0.0000 0.02939(12) Uani 1 2 d S . .
O1 O 0.13172(16) 0.12403(12) 0.02853(13) 0.0359(4) Uani 1 1 d . . .
C1 C 0.3000(3) 0.2408(2) 0.0213(3) 0.0491(8) Uani 1 1 d . . .
F1 F 0.3698(8) 0.2732(6) 0.1296(7) 0.081(3) Uani 0.50 1 d P . .
F2 F 0.4035(6) 0.2472(6) -0.0206(6) 0.0546(17) Uani 0.50 1 d P . .
F3 F 0.2067(8) 0.3036(5) -0.0232(5) 0.058(2) Uani 0.50 1 d P . .
F1A F 0.3824(9) 0.2527(7) -0.0164(9) 0.098(3) Uani 0.50 1 d P . .
F2A F 0.2193(10) 0.2982(7) -0.0208(9) 0.112(4) Uani 0.50 1 d P . .
F3A F 0.3512(10) 0.2859(7) 0.1239(7) 0.074(3) Uani 0.50 1 d P . .
C2 C 0.2263(3) 0.13056(19) -0.0037(2) 0.0368(6) Uani 1 1 d . . .
C3 C 0.2689(3) 0.0525(2) -0.0561(2) 0.0438(7) Uani 1 1 d . . .
H3A H 0.3419 0.0691 -0.0767 0.053 Uiso 1 1 calc R . .
C4 C 0.2079(3) -0.0489(2) -0.0794(2) 0.0383(6) Uani 1 1 d . . .
C5 C 0.2582(3) -0.1295(2) -0.1426(3) 0.0578(9) Uani 1 1 d . . .
F4 F 0.2614(9) -0.2171(6) -0.1125(8) 0.129(3) Uani 0.50 1 d P . .
F5 F 0.3944(7) -0.1027(6) -0.1213(7) 0.100(3) Uani 0.50 1 d P . .
F6 F 0.2004(9) -0.1408(8) -0.2439(6) 0.165(4) Uani 0.50 1 d P . .
F4A F 0.2904(7) -0.2027(6) -0.0885(6) 0.075(2) Uani 0.50 1 d P . .
F5A F 0.3503(7) -0.0947(5) -0.1668(7) 0.098(3) Uani 0.50 1 d P . .
F6A F 0.1475(6) -0.1768(6) -0.2355(6) 0.0816(19) Uani 0.50 1 d P . .
O2 O 0.11337(17) -0.08579(13) -0.05747(13) 0.0394(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03482(12) Uani 1 2 d S . .
O3 O 0.65691(16) 0.43909(12) 0.50208(13) 0.0343(4) Uani 1 1 d . . .
C6 C 0.8152(3) 0.3686(2) 0.4474(2) 0.0425(7) Uani 1 1 d . . .
F7 F 0.9082(7) 0.4060(7) 0.5447(6) 0.087(3) Uani 0.50 1 d P . .
F8 F 0.7787(9) 0.2711(6) 0.4385(7) 0.074(3) Uani 0.50 1 d P . .
F9 F 0.8770(7) 0.3679(6) 0.3809(6) 0.0612(19) Uani 0.50 1 d P . .
F7A F 0.9264(8) 0.4216(7) 0.5349(8) 0.085(3) Uani 0.50 1 d P . .
F8A F 0.7854(9) 0.2793(7) 0.4686(8) 0.067(2) Uani 0.50 1 d P . .
F9A F 0.8494(8) 0.3583(7) 0.3623(7) 0.077(3) Uani 0.50 1 d P . .
C7 C 0.6934(2) 0.42625(18) 0.4242(2) 0.0334(6) Uani 1 1 d . . .
C8 C 0.6372(3) 0.45563(19) 0.3258(2) 0.0380(6) Uani 1 1 d . . .
H8A H 0.6722 0.4368 0.2725 0.046 Uiso 1 1 calc R . .
C9 C 0.5307(3) 0.51215(18) 0.3017(2) 0.0350(6) Uani 1 1 d . . .
C10 C 0.4764(3) 0.5439(2) 0.1911(2) 0.0460(7) Uani 1 1 d . . .
F10 F 0.5312(9) 0.5044(7) 0.1266(6) 0.131(3) Uani 0.50 1 d P . .
F11 F 0.5033(10) 0.6434(6) 0.2063(7) 0.074(2) Uani 0.50 1 d P . .
F12 F 0.3444(8) 0.5153(6) 0.1383(7) 0.105(3) Uani 0.50 1 d P . .
F10A F 0.4989(7) 0.4865(4) 0.1151(5) 0.0605(19) Uani 0.50 1 d P . .
F11A F 0.5319(10) 0.6371(6) 0.1981(7) 0.091(3) Uani 0.50 1 d P . .
F12A F 0.3427(7) 0.5418(7) 0.1508(6) 0.092(3) Uani 0.50 1 d P . .
O4 O 0.47234(17) 0.54389(12) 0.36173(13) 0.0366(4) Uani 1 1 d . . .
O01 O 0.09245(16) -0.01614(13) 0.17614(14) 0.0431(5) Uani 1 1 d . . .
N1 N 0.2206(2) -0.02429(15) 0.22934(17) 0.0371(5) Uani 1 1 d . . .
C01 C 0.2628(3) -0.12574(19) 0.2476(2) 0.0387(6) Uani 1 1 d . . .
C02 C 0.1922(3) -0.20772(19) 0.1429(2) 0.0475(7) Uani 1 1 d . . .
H02A H 0.0937 -0.2223 0.1245 0.071 Uiso 1 1 calc R . .
H02B H 0.2314 -0.2705 0.1533 0.071 Uiso 1 1 calc R . .
H02C H 0.2059 -0.1834 0.0830 0.071 Uiso 1 1 calc R . .
C03 C 0.2193(3) -0.1525(2) 0.3353(2) 0.0532(8) Uani 1 1 d . . .
H03A H 0.1190 -0.1707 0.3044 0.080 Uiso 1 1 calc R . .
H03B H 0.2502 -0.0931 0.3971 0.080 Uiso 1 1 calc R . .
H03C H 0.2606 -0.2109 0.3611 0.080 Uiso 1 1 calc R . .
C04 C 0.4205(3) -0.09549(19) 0.2877(2) 0.0372(6) Uani 1 1 d . . .
C05 C 0.4697(3) -0.1047(2) 0.1960(2) 0.0450(7) Uani 1 1 d . . .
H05A H 0.5698 -0.0841 0.2278 0.067 Uiso 1 1 calc R . .
H05B H 0.4265 -0.0598 0.1467 0.067 Uiso 1 1 calc R . .
H05C H 0.4445 -0.1760 0.1545 0.067 Uiso 1 1 calc R . .
C06 C 0.5066(3) -0.1466(2) 0.3777(2) 0.0480(7) Uani 1 1 d . . .
H06A H 0.6043 -0.1235 0.3977 0.072 Uiso 1 1 calc R . .
H06B H 0.4841 -0.2213 0.3512 0.072 Uiso 1 1 calc R . .
H06C H 0.4869 -0.1278 0.4423 0.072 Uiso 1 1 calc R . .
N2 N 0.4397(2) 0.01695(15) 0.33341(16) 0.0358(5) Uani 1 1 d . . .
O02 O 0.55773(17) 0.07108(13) 0.39441(15) 0.0454(5) Uani 1 1 d . . .
C07 C 0.3218(2) 0.05450(19) 0.2910(2) 0.0342(6) Uani 1 1 d . . .
C08 C 0.3088(2) 0.16162(18) 0.31128(19) 0.0319(6) Uani 1 1 d . . .
C09 C 0.4109(2) 0.24585(18) 0.38004(19) 0.0335(6) Uani 1 1 d . . .
H09A H 0.5043 0.2414 0.4210 0.040 Uiso 1 1 calc R . .
N3 N 0.35998(19) 0.33262(15) 0.38027(16) 0.0346(5) Uani 1 1 d . A .
N4 N 0.22539(19) 0.30485(15) 0.30992(16) 0.0351(5) Uani 1 1 d . . .
C041 C 0.1316(12) 0.3715(8) 0.2900(9) 0.043(3) Uani 0.50 1 d PD A 1
H04A H 0.1766 0.4391 0.3406 0.052 Uiso 0.50 1 calc PR A 1
H04B H 0.0545 0.3448 0.3063 0.052 Uiso 0.50 1 calc PR A 1
C042 C 0.0758(12) 0.3862(10) 0.1753(10) 0.118(5) Uani 0.50 1 d PD A 1
H04C H 0.0465 0.3186 0.1234 0.141 Uiso 0.50 1 calc PR A 1
H04D H 0.1480 0.4267 0.1629 0.141 Uiso 0.50 1 calc PR A 1
C043 C -0.0522(7) 0.4449(6) 0.1539(7) 0.062(2) Uani 0.50 1 d PD A 1
H04E H -0.1233 0.4210 0.0778 0.074 Uiso 0.50 1 calc PR A 1
H04V H -0.0940 0.4367 0.2061 0.074 Uiso 0.50 1 calc PR A 1
C044 C 0.0132(9) 0.5492(5) 0.1733(7) 0.086(3) Uani 0.50 1 d PD A 1
H04F H -0.0492 0.5961 0.1801 0.128 Uiso 0.50 1 calc PR A 1
H04G H 0.0358 0.5580 0.1116 0.128 Uiso 0.50 1 calc PR A 1
H04H H 0.0976 0.5645 0.2412 0.128 Uiso 0.50 1 calc PR A 1
C41 C 0.1401(11) 0.3916(9) 0.2845(9) 0.034(3) Uani 0.50 1 d PD A 2
H41A H 0.0842 0.3955 0.3276 0.041 Uiso 0.50 1 calc PR A 2
H41B H 0.2032 0.4579 0.3077 0.041 Uiso 0.50 1 calc PR A 2
C42 C 0.0477(10) 0.3755(7) 0.1659(9) 0.062(4) Uani 0.50 1 d PD A 2
H42A H -0.0330 0.3220 0.1464 0.074 Uiso 0.50 1 calc PR A 2
H42B H 0.0970 0.3530 0.1204 0.074 Uiso 0.50 1 calc PR A 2
C43 C 0.0005(12) 0.4803(9) 0.1450(11) 0.117(4) Uani 0.50 1 d PD A 2
H43A H 0.0611 0.5379 0.2060 0.140 Uiso 0.50 1 calc PR A 2
H43B H 0.0012 0.4935 0.0755 0.140 Uiso 0.50 1 calc PR A 2
C44 C -0.1339(9) 0.4682(7) 0.1390(10) 0.138(5) Uani 0.50 1 d PD A 2
H44A H -0.1641 0.5351 0.1421 0.206 Uiso 0.50 1 calc PR A 2
H44B H -0.1353 0.4400 0.2009 0.206 Uiso 0.50 1 calc PR A 2
H44C H -0.1959 0.4211 0.0699 0.206 Uiso 0.50 1 calc PR A 2
C010 C 0.19169(18) 0.20482(14) 0.27016(15) 0.0393(7) Uani 1 1 d . A .
H01A H 0.1024 0.1687 0.2216 0.047 Uiso 1 1 calc R . .
C1S C 0.91045(18) 0.94369(14) 0.44113(15) 0.0472(16) Uani 0.50 1 d PRD . .
C2S C 0.90686(18) 0.89007(14) 0.51933(15) 0.0296(12) Uani 0.50 1 d PR . .
H2SA H 0.9272 0.9264 0.5917 0.036 Uiso 0.50 1 d PR . .
C3S C 0.87386(18) 0.78384(14) 0.49268(15) 0.0464(17) Uani 0.50 1 d PR . .
H3SA H 0.8714 0.7468 0.5467 0.056 Uiso 0.50 1 d PR . .
C4S C 0.84445(18) 0.73122(14) 0.38784(15) 0.082(4) Uani 0.50 1 d PR . .
H4SA H 0.8217 0.6578 0.3694 0.099 Uiso 0.50 1 d PR . .
C5S C 0.84804(18) 0.78483(14) 0.30965(15) 0.077(3) Uani 0.50 1 d PR . .
H5SA H 0.8277 0.7485 0.2372 0.092 Uiso 0.50 1 d PR . .
C6S C 0.88105(18) 0.89107(14) 0.33629(15) 0.077(3) Uani 0.50 1 d PR . .
H6SA H 0.8835 0.9281 0.2823 0.092 Uiso 0.50 1 d PR . .
C7S C 0.95179(18) 1.06046(14) 0.47583(15) 0.0633(18) Uani 0.50 1 d PRD . .
H7SA H 0.9077 1.0873 0.5207 0.076 Uiso 0.50 1 d PR . .
H7SB H 0.9238 1.0900 0.4127 0.076 Uiso 0.50 1 d PR . .
C8S C 1.09808(18) 1.08762(14) 0.53586(15) 0.42(2) Uani 0.50 1 d PRD . .
H8SA H 1.1437 1.0459 0.5018 0.503 Uiso 0.50 1 d PR . .
H8SB H 1.1247 1.0792 0.6093 0.503 Uiso 0.50 1 d PR . .
C9S C 1.13231(18) 1.20551(14) 0.53274(15) 0.189(8) Uani 0.50 1 d PRD . .
H9SA H 1.0580 1.2267 0.4792 0.227 Uiso 0.50 1 d PR . .
H9SB H 1.2123 1.2191 0.5195 0.227 Uiso 0.50 1 d PR . .
C10S C 1.15343(18) 1.25291(14) 0.64070(15) 0.120(5) Uani 0.50 1 d PRD . .
H10A H 1.1754 1.3258 0.6510 0.181 Uiso 0.50 1 d PR . .
H10B H 1.0724 1.2361 0.6516 0.181 Uiso 0.50 1 d PR . .
H10C H 1.2267 1.2286 0.6920 0.181 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
O1 Cu1 O2 90.18(7) . 2
O1 Cu1 O2 89.82(7) 2 2
O1 Cu1 O2 89.82(7) . .
O1 Cu1 O2 90.18(7) 2 .
O2 Cu1 O2 180.0 2 .
O1 Cu1 O01 86.55(6) . 2
O1 Cu1 O01 93.45(6) 2 2
O2 Cu1 O01 98.81(6) 2 2
O2 Cu1 O01 81.19(6) . 2
O1 Cu1 O01 93.45(6) . .
O1 Cu1 O01 86.55(6) 2 .
O2 Cu1 O01 81.19(6) 2 .
O2 Cu1 O01 98.81(6) . .
O01 Cu1 O01 180.0 2 .
C2 O1 Cu1 126.10(16) . .
F1A C1 F2A 101.7(8) . .
F1A C1 F3A 110.8(7) . .
F2A C1 F3A 101.4(7) . .
F1A C1 F1 105.7(7) . .
F2A C1 F1 113.0(7) . .
F3A C1 F1 11.7(8) . .
F1A C1 F3 104.1(7) . .
F2A C1 F3 2.5(9) . .
F3A C1 F3 100.3(6) . .
F1 C1 F3 112.0(5) . .
F1A C1 F2 5.1(8) . .
F2A C1 F2 106.7(7) . .
F3A C1 F2 110.3(5) . .
F1 C1 F2 104.3(5) . .
F3 C1 F2 109.1(5) . .
F1A C1 C2 115.6(5) . .
F2A C1 C2 111.7(5) . .
F3A C1 C2 114.1(5) . .
F1 C1 C2 109.0(4) . .
F3 C1 C2 110.4(4) . .
F2 C1 C2 111.9(4) . .
O1 C2 C3 128.4(2) . .
O1 C2 C1 112.8(2) . .
C3 C2 C1 118.8(2) . .
C4 C3 C2 121.6(2) . .
O2 C4 C3 128.7(3) . .
O2 C4 C5 113.7(2) . .
C3 C4 C5 117.7(2) . .
F5A C5 F6 76.5(6) . .
F5A C5 F4 119.5(6) . .
F6 C5 F4 112.0(7) . .
F5A C5 F4A 113.0(6) . .
F6 C5 F4A 126.3(6) . .
F4 C5 F4A 15.8(6) . .
F5A C5 F6A 109.3(6) . .
F6 C5 F6A 34.1(6) . .
F4 C5 F6A 87.7(5) . .
F4A C5 F6A 103.5(5) . .
F5A C5 F5 28.0(6) . .
F6 C5 F5 102.5(6) . .
F4 C5 F5 99.8(6) . .
F4A C5 F5 89.1(5) . .
F6A C5 F5 132.0(6) . .
F5A C5 C4 114.9(4) . .
F6 C5 C4 113.9(5) . .
F4 C5 C4 114.4(5) . .
F4A C5 C4 108.9(4) . .
F6A C5 C4 106.6(4) . .
F5 C5 C4 112.7(4) . .
F5A F5 C5 63.8(11) . .
F6A F6 C5 80.9(11) . .
F6A F6 F5A 130.2(13) . .
C5 F6 F5A 51.6(4) . .
F5 F5A C5 88.1(15) . .
F5 F5A F6 135.0(15) . .
C5 F5A F6 51.9(4) . .
F6 F6A C5 65.1(8) . .
C4 O2 Cu1 123.97(17) . .
O3 Cu2 O3 180.0 . 2_666
O3 Cu2 O4 92.20(7) . .
O3 Cu2 O4 87.80(7) 2_666 .
O3 Cu2 O4 87.80(7) . 2_666
O3 Cu2 O4 92.20(7) 2_666 2_666
O4 Cu2 O4 180.0 . 2_666
C7 O3 Cu2 124.80(16) . .
F7 C6 F8 108.3(6) . .
F7 C6 F9 106.4(5) . .
F8 C6 F9 102.2(6) . .
F7 C6 F8A 94.4(6) . .
F8 C6 F8A 16.7(8) . .
F9 C6 F8A 115.9(6) . .
F7 C6 F9A 119.5(6) . .
F8 C6 F9A 96.5(7) . .
F9 C6 F9A 13.1(5) . .
F8A C6 F9A 111.9(7) . .
F7 C6 F7A 15.1(8) . .
F8 C6 F7A 119.7(6) . .
F9 C6 F7A 93.5(6) . .
F8A C6 F7A 107.4(6) . .
F9A C6 F7A 106.5(6) . .
F7 C6 C7 110.4(5) . .
F8 C6 C7 112.0(4) . .
F9 C6 C7 116.9(4) . .
F8A C6 C7 110.4(4) . .
F9A C6 C7 109.4(4) . .
F7A C6 C7 111.2(5) . .
O3 C7 C8 128.3(2) . .
O3 C7 C6 112.4(2) . .
C8 C7 C6 119.3(2) . .
C7 C8 C9 122.1(2) . .
O4 C9 C8 127.7(2) . .
O4 C9 C10 113.5(2) . .
C8 C9 C10 118.7(2) . .
F12 C10 F10A 92.1(5) . .
F12 C10 F11 108.0(6) . .
F10A C10 F11 119.4(6) . .
F12 C10 F11A 119.7(6) . .
F10A C10 F11A 105.2(6) . .
F11 C10 F11A 16.7(9) . .
F12 C10 F10 106.9(6) . .
F10A C10 F10 16.0(6) . .
F11 C10 F10 107.6(7) . .
F11A C10 F10 92.1(7) . .
F12 C10 F12A 16.4(7) . .
F10A C10 F12A 105.8(5) . .
F11 C10 F12A 93.1(6) . .
F11A C10 F12A 106.5(7) . .
F10 C10 F12A 119.3(5) . .
F12 C10 C9 111.5(5) . .
F10A C10 C9 114.4(4) . .
F11 C10 C9 109.9(4) . .
F11A C10 C9 112.3(4) . .
F10 C10 C9 112.8(4) . .
F12A C10 C9 112.0(4) . .
C9 O4 Cu2 123.37(16) . .
N1 O01 Cu1 123.98(15) . .
O01 N1 C07 124.8(2) . .
O01 N1 C01 121.73(18) . .
C07 N1 C01 112.1(2) . .
N1 C01 C02 110.7(2) . .
N1 C01 C03 106.2(2) . .
C02 C01 C03 110.2(2) . .
N1 C01 C04 99.60(18) . .
C02 C01 C04 115.3(2) . .
C03 C01 C04 114.0(2) . .
N2 C04 C06 109.3(2) . .
N2 C04 C05 106.0(2) . .
C06 C04 C05 110.6(2) . .
N2 C04 C01 100.55(19) . .
C06 C04 C01 114.9(2) . .
C05 C04 C01 114.5(2) . .
O02 N2 C07 125.2(2) . .
O02 N2 C04 122.5(2) . .
C07 N2 C04 111.78(19) . .
N1 C07 N2 108.2(2) . .
N1 C07 C08 126.5(2) . .
N2 C07 C08 125.3(2) . .
C010 C08 C09 103.7(2) . .
C010 C08 C07 128.1(2) . .
C09 C08 C07 128.2(2) . .
N3 C09 C08 111.2(2) . .
C09 N3 N4 105.06(18) . .
C010 N4 N3 111.78(18) . .
C010 N4 C041 123.7(5) . .
N3 N4 C041 124.3(4) . .
C010 N4 C41 130.7(4) . .
N3 N4 C41 117.4(4) . .
C041 N4 C41 10.2(9) . .
N4 C041 C042 113.5(10) . .
C041 C042 C043 109.5(10) . .
C044 C043 C042 100.8(8) . .
C42 C41 N4 112.5(8) . .
C41 C42 C43 107.5(8) . .
C44 C43 C42 104.2(10) . .
N4 C010 C08 108.21(17) . .
C8S C1S C6S 105.3(4) 2_776 .
C8S C1S C2S 14.9(4) 2_776 .
C6S C1S C2S 119.8 . .
C8S C1S C7S 74.3(3) 2_776 2_776
C6S C1S C7S 114.73(15) . 2_776
C2S C1S C7S 66.55(15) . 2_776
C8S C1S C7S 132.7(4) 2_776 .
C6S C1S C7S 122.0 . .
C2S C1S C7S 118.2 . .
C7S C1S C7S 86.47(14) 2_776 .
C8S C2S C9S 94.5(3) 2_776 2_776
C8S C2S C1S 10.3(2) 2_776 .
C9S C2S C1S 104.68(17) 2_776 .
C8S C2S C3S 110.2(3) 2_776 .
C9S C2S C3S 15.80(17) 2_776 .
C1S C2S C3S 120.3 . .
C8S C2S C7S 64.9(2) 2_776 2_776
C9S C2S C7S 113.3(3) 2_776 2_776
C1S C2S C7S 59.57(14) . 2_776
C3S C2S C7S 117.50(14) . 2_776
C9S C3S C4S 51.6(6) 2_776 .
C9S C3S C2S 69.0(6) 2_776 .
C4S C3S C2S 119.9 . .
C9S C3S C10S 38.6(5) 2_776 2_776
C4S C3S C10S 13.48(13) . 2_776
C2S C3S C10S 106.39(13) . 2_776
C9S C3S C8S 44.2(5) 2_776 2_776
C4S C3S C8S 94.79(12) . 2_776
C2S C3S C8S 25.08(12) . 2_776
C10S C3S C8S 81.34(16) 2_776 2_776
C10S C4S C9S 110.1(5) 2_776 2_776
C10S C4S C3S 124.3(4) 2_776 .
C9S C4S C3S 14.55(18) 2_776 .
C10S C4S C5S 5.0(5) 2_776 .
C9S C4S C5S 105.52(18) 2_776 .
C3S C4S C5S 119.8 . .
C10S C5S C4S 2.6(2) 2_776 .
C10S C5S C6S 122.7(2) 2_776 .
C4S C5S C6S 120.3 . .
C1S C6S C5S 119.8 . .
C1S C6S C8S 20.15(13) . 2_776
C5S C6S C8S 99.73(13) . 2_776
C1S C6S C10S 97.65(11) . 2_776
C5S C6S C10S 22.20(11) . 2_776
C8S C6S C10S 77.55(15) 2_776 2_776
C8S C7S C1S 23.02(15) . 2_776
C8S C7S C1S 109.8 . .
C1S C7S C1S 93.53(14) 2_776 .
C8S C7S C2S 31.82(14) . 2_776
C1S C7S C2S 53.88(12) 2_776 2_776
C1S C7S C2S 118.25(14) . 2_776
C8S C7S C8S 107.48(10) . 2_776
C1S C7S C8S 88.13(18) 2_776 2_776
C1S C7S C8S 12.56(11) . 2_776
C2S C7S C8S 122.9(2) 2_776 2_776
C1S C8S C2S 154.8(6) 2_776 2_776
C1S C8S C7S 82.7(3) 2_776 .
C2S C8S C7S 83.3(2) 2_776 .
C1S C8S C9S 150.5(4) 2_776 .
C2S C8S C9S 54.1(3) 2_776 .
C7S C8S C9S 104.7 . .
C1S C8S C6S 54.5(3) 2_776 2_776
C2S C8S C6S 149.8(4) 2_776 2_776
C7S C8S C6S 103.19(13) . 2_776
C9S C8S C6S 96.02(13) . 2_776
C1S C8S C3S 159.4(5) 2_776 2_776
C2S C8S C3S 44.68(19) 2_776 2_776
C7S C8S C3S 100.11(11) . 2_776
C9S C8S C3S 9.51(11) . 2_776
C6S C8S C3S 105.30(19) 2_776 2_776
C1S C8S C7S 34.7(3) 2_776 2_776
C2S C8S C7S 120.5(3) 2_776 2_776
C7S C8S C7S 72.52(11) . 2_776
C9S C8S C7S 174.49(11) . 2_776
C6S C8S C7S 89.28(17) 2_776 2_776
C3S C8S C7S 165.0(2) 2_776 2_776
C3S C9S C4S 113.9(7) 2_776 2_776
C3S C9S C2S 95.1(6) 2_776 2_776
C4S C9S C2S 149.3(3) 2_776 2_776
C3S C9S C10S 131.9(6) 2_776 .
C4S C9S C10S 18.46(18) 2_776 .
C2S C9S C10S 131.00(17) 2_776 .
C3S C9S C8S 126.3(5) 2_776 .
C4S C9S C8S 118.33(18) 2_776 .
C2S C9S C8S 31.38(17) 2_776 .
C10S C9S C8S 99.9 . .
C4S C10S C5S 172.4(7) 2_776 2_776
C4S C10S C9S 51.4(4) 2_776 .
C5S C10S C9S 121.5(2) 2_776 .
C4S C10S C3S 42.2(4) 2_776 2_776
C5S C10S C3S 130.9(3) 2_776 2_776
C9S C10S C3S 9.58(13) . 2_776
C4S C10S C6S 138.0(5) 2_776 2_776
C5S C10S C6S 35.14(16) 2_776 2_776
C9S C10S C6S 86.51(11) . 2_776
C3S C10S C6S 95.81(17) 2_776 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9603(16) .
Cu1 O1 1.9603(16) 2
Cu1 O2 2.0315(18) 2
Cu1 O2 2.0315(18) .
Cu1 O01 2.2555(18) 2
Cu1 O01 2.2555(18) .
O1 C2 1.257(3) .
C1 F1A 1.196(11) .
C1 F2A 1.243(10) .
C1 F3A 1.292(8) .
C1 F1 1.334(8) .
C1 F3 1.386(8) .
C1 F2 1.436(9) .
C1 C2 1.528(4) .
C2 C3 1.382(3) .
C3 C4 1.382(3) .
C4 O2 1.249(3) .
C4 C5 1.537(4) .
C5 F5A 1.236(8) .
C5 F6 1.242(8) .
C5 F4 1.302(9) .
C5 F4A 1.309(7) .
C5 F6A 1.352(6) .
C5 F5 1.377(8) .
F5 F5A 0.647(13) .
F6 F6A 0.767(13) .
F6 F5A 1.534(10) .
Cu2 O3 1.9319(16) .
Cu2 O3 1.9319(16) 2_666
Cu2 O4 1.9770(17) .
Cu2 O4 1.9770(17) 2_666
O3 C7 1.257(3) .
C6 F7 1.284(7) .
C6 F8 1.301(9) .
C6 F9 1.314(9) .
C6 F8A 1.315(10) .
C6 F9A 1.335(10) .
C6 F7A 1.340(8) .
C6 C7 1.532(3) .
C7 C8 1.371(3) .
C8 C9 1.391(3) .
C9 O4 1.256(3) .
C9 C10 1.529(4) .
C10 F12 1.298(8) .
C10 F10A 1.298(8) .
C10 F11 1.301(8) .
C10 F11A 1.304(9) .
C10 F10 1.306(10) .
C10 F12A 1.317(7) .
O01 N1 1.304(2) .
N1 C07 1.335(3) .
N1 C01 1.499(3) .
C01 C02 1.515(3) .
C01 C03 1.520(4) .
C01 C04 1.552(3) .
C04 N2 1.494(3) .
C04 C06 1.521(3) .
C04 C05 1.526(4) .
N2 O02 1.277(2) .
N2 C07 1.352(3) .
C07 C08 1.446(3) .
C08 C010 1.384(3) .
C08 C09 1.405(3) .
C09 N3 1.329(3) .
N3 N4 1.357(2) .
N4 C010 1.319(3) .
N4 C041 1.384(12) .
N4 C41 1.544(11) .
C041 C042 1.486(13) .
C042 C043 1.599(12) .
C043 C044 1.439(10) .
C41 C42 1.487(11) .
C42 C43 1.566(12) .
C43 C44 1.408(11) .
C1S C8S 0.583(4) 2_776
C1S C6S 1.3788 .
C1S C2S 1.3853 .
C1S C7S 1.479(4) 2_776
C1S C7S 1.5273 .
C2S C8S 0.835(4) 2_776
C2S C9S 1.299(4) 2_776
C2S C3S 1.3854 .
C2S C7S 1.573(4) 2_776
C3S C9S 0.379(4) 2_776
C3S C4S 1.3788 .
C3S C10S 1.695(4) 2_776
C3S C8S 1.849(4) 2_776
C4S C10S 0.478(4) 2_776
C4S C9S 1.181(4) 2_776
C4S C5S 1.3851 .
C5S C10S 0.910(4) 2_776
C5S C6S 1.3855 .
C6S C8S 1.633(4) 2_776
C6S C10S 2.027(4) 2_776
C7S C8S 1.4350 .
C7S C1S 1.479(4) 2_776
C7S C2S 1.573(4) 2_776
C7S C8S 1.970(4) 2_776
C8S C1S 0.583(4) 2_776
C8S C2S 0.835(4) 2_776
C8S C9S 1.5990 .
C8S C6S 1.633(4) 2_776
C8S C3S 1.849(4) 2_776
C8S C7S 1.970(4) 2_776
C9S C3S 0.379(4) 2_776
C9S C4S 1.181(4) 2_776
C9S C2S 1.299(4) 2_776
C9S C10S 1.4184 .
C10S C4S 0.478(4) 2_776
C10S C5S 0.910(4) 2_776
C10S C3S 1.695(4) 2_776
C10S C6S 2.027(4) 2_776
