#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325663.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_4325663
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            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_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                98.893(8)
_cell_angle_beta                 106.584(8)
_cell_angle_gamma                100.975(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6620(12)
_cell_length_b                   13.1113(14)
_cell_length_c                   13.6593(15)
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.79
_cell_volume                     1751.7(4)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19540
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0418
_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)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4499
_reflns_number_total             8576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_68.cif
_cod_data_source_block           124krez240
_cod_original_cell_volume        1751.7(3)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325663
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_group
Cu1 Cu 0.5000 0.5000 0.5000 0.04246(13) Uani 1 2 d S .
O1 O 0.35299(17) 0.36505(13) 0.46439(13) 0.0594(5) Uani 1 1 d . .
C1 C 0.1685(4) 0.2394(3) 0.4687(3) 0.0719(8) Uani 1 1 d . .
F1 F 0.2485(14) 0.1652(8) 0.4997(10) 0.116(2) Uani 0.50 1 d P .
F2 F 0.0934(12) 0.2122(11) 0.3702(6) 0.125(4) Uani 0.50 1 d P .
F3 F 0.0607(11) 0.2255(12) 0.4962(11) 0.110(5) Uani 0.50 1 d P .
F1A F 0.2354(15) 0.1929(9) 0.5076(18) 0.199(7) Uani 0.50 1 d P .
F2A F 0.1401(16) 0.1945(11) 0.3723(10) 0.170(7) Uani 0.50 1 d P .
F3A F 0.0866(13) 0.2222(12) 0.5194(10) 0.114(5) Uani 0.50 1 d P .
C2 C 0.2520(3) 0.3544(2) 0.49503(19) 0.0549(6) Uani 1 1 d . .
C3 C 0.2077(3) 0.4313(2) 0.5468(2) 0.0593(7) Uani 1 1 d . .
H3A H 0.1315 0.4104 0.5674 0.071 Uiso 1 1 calc R .
C4 C 0.2720(3) 0.5387(2) 0.56963(18) 0.0535(6) Uani 1 1 d . .
C5 C 0.2156(4) 0.6171(3) 0.6268(3) 0.0720(8) Uani 1 1 d . .
F4 F 0.1897(2) 0.69131(17) 0.57586(18) 0.1237(8) Uani 1 1 d . .
F5 F 0.3223(14) 0.6708(8) 0.7239(8) 0.084(2) Uani 0.50 1 d P .
F6 F 0.0928(11) 0.5685(11) 0.6479(10) 0.101(2) Uani 0.50 1 d P .
F5A F 0.2840(16) 0.6650(12) 0.7081(11) 0.155(6) Uani 0.50 1 d P .
F6A F 0.1237(14) 0.5855(12) 0.6444(14) 0.163(5) Uani 0.50 1 d P .
O2 O 0.37292(17) 0.58181(13) 0.54756(13) 0.0594(5) Uani 1 1 d . .
Cu2 Cu 0.0000 0.0000 0.0000 0.05170(14) Uani 1 2 d S .
O3 O 0.00277(17) 0.05664(12) -0.12498(13) 0.0565(4) Uani 1 1 d . .
C6 C 0.0421(6) 0.0724(3) -0.2815(3) 0.0904(13) Uani 1 1 d . .
F7 F -0.1039(7) 0.0624(6) -0.3279(6) 0.0888(19) Uani 0.50 1 d P .
F7A F 0.0990(13) 0.0417(9) -0.3462(8) 0.184(6) Uani 0.50 1 d P .
F9 F -0.0623(16) 0.0749(14) -0.3189(10) 0.235(8) Uani 0.50 1 d P .
F9A F 0.0595(9) 0.0147(6) -0.3598(5) 0.089(2) Uani 0.50 1 d P .
F8 F 0.0783(8) 0.1777(6) -0.2587(7) 0.0828(19) Uani 0.50 1 d P .
F8A F 0.1211(15) 0.1667(8) -0.2660(8) 0.227(7) Uani 0.50 1 d P .
C7 C 0.0681(3) 0.02992(19) -0.1830(2) 0.0608(7) Uani 1 1 d . .
C8 C 0.1623(3) -0.0308(2) -0.1657(2) 0.0672(8) Uani 1 1 d . .
H8A H 0.2048 -0.0444 -0.2162 0.081 Uiso 1 1 calc R .
C9 C 0.1960(3) -0.07186(18) -0.0781(2) 0.0548(7) Uani 1 1 d . .
C10 C 0.3023(4) -0.1359(3) -0.0631(3) 0.0721(9) Uani 1 1 d . .
F10 F 0.242(2) -0.2253(12) -0.0784(15) 0.139(6) Uani 0.50 1 d P .
F11 F 0.3747(9) -0.1233(11) -0.1247(9) 0.106(4) Uani 0.50 1 d P .
F12 F 0.4022(11) -0.1047(9) 0.0462(9) 0.092(2) Uani 0.50 1 d P .
F10A F 0.3810(13) -0.1053(12) 0.0152(9) 0.150(5) Uani 0.50 1 d P .
F11A F 0.2531(16) -0.2462(10) -0.0698(10) 0.083(2) Uani 0.50 1 d P .
F12A F 0.3636(12) -0.1406(11) -0.1331(8) 0.111(4) Uani 0.50 1 d P .
O4 O 0.14742(16) -0.06506(12) -0.00404(12) 0.0522(4) Uani 1 1 d . .
O01 O 0.44921(17) 0.51485(12) 0.33998(14) 0.0563(4) Uani 1 1 d . .
N1 N 0.3359(2) 0.53102(14) 0.28507(16) 0.0515(5) Uani 1 1 d . .
C01 C 0.3230(3) 0.64066(18) 0.2697(2) 0.0571(7) Uani 1 1 d . .
C02 C 0.4005(3) 0.6655(2) 0.1941(3) 0.0905(10) Uani 1 1 d . .
H02A H 0.3589 0.6135 0.1281 0.136 Uiso 1 1 calc R .
H02B H 0.4935 0.6626 0.2242 0.136 Uiso 1 1 calc R .
H02C H 0.3982 0.7362 0.1821 0.136 Uiso 1 1 calc R .
C03 C 0.3862(3) 0.72206(18) 0.3730(2) 0.0655(7) Uani 1 1 d . .
H03A H 0.4831 0.7302 0.3969 0.098 Uiso 1 1 calc R .
H03B H 0.3487 0.6980 0.4248 0.098 Uiso 1 1 calc R .
H03C H 0.3671 0.7900 0.3635 0.098 Uiso 1 1 calc R .
C04 C 0.1686(3) 0.61874(18) 0.2223(2) 0.0583(7) Uani 1 1 d . .
C05 C 0.0961(3) 0.6293(2) 0.3037(2) 0.0687(8) Uani 1 1 d . .
H05A H -0.0004 0.6144 0.2683 0.103 Uiso 1 1 calc R .
H05B H 0.1281 0.7012 0.3466 0.103 Uiso 1 1 calc R .
H05C H 0.1145 0.5790 0.3478 0.103 Uiso 1 1 calc R .
C06 C 0.1179(3) 0.6785(2) 0.1382(2) 0.0854(10) Uani 1 1 d . .
H06A H 0.0200 0.6593 0.1131 0.128 Uiso 1 1 calc R .
H06B H 0.1511 0.6598 0.0804 0.128 Uiso 1 1 calc R .
H06C H 0.1504 0.7546 0.1673 0.128 Uiso 1 1 calc R .
N2 N 0.1335(2) 0.50151(16) 0.17466(17) 0.0606(6) Uani 1 1 d . .
O02 O 0.0165(2) 0.45189(15) 0.11164(16) 0.0848(6) Uani 1 1 d . .
C07 C 0.2316(3) 0.45545(18) 0.21932(19) 0.0502(6) Uani 1 1 d . .
C08 C 0.2233(2) 0.34259(17) 0.19571(18) 0.0481(6) Uani 1 1 d . .
C09 C 0.1163(3) 0.26095(18) 0.12426(19) 0.0523(6) Uani 1 1 d . .
H09A H 0.0344 0.2715 0.0834 0.063 Uiso 1 1 calc R .
N3 N 0.1461(2) 0.16712(15) 0.12212(15) 0.0522(5) Uani 1 1 d . .
N4 N 0.2720(2) 0.18806(14) 0.19271(15) 0.0497(5) Uani 1 1 d . .
C041 C 0.3358(3) 0.0998(2) 0.2095(2) 0.0706(8) Uani 1 1 d . .
H04A H 0.2660 0.0375 0.2061 0.085 Uiso 1 1 calc R .
H04B H 0.3705 0.0819 0.1516 0.085 Uiso 1 1 calc R .
C042 C 0.4462(3) 0.1189(2) 0.3081(2) 0.0714(8) Uani 1 1 d . .
H04C H 0.4131 0.1384 0.3666 0.086 Uiso 1 1 calc R .
H04D H 0.5183 0.1792 0.3109 0.086 Uiso 1 1 calc R .
C043 C 0.5041(4) 0.0229(2) 0.3214(3) 0.0884(10) Uani 1 1 d . .
H04E H 0.4344 -0.0342 0.3272 0.106 Uiso 1 1 calc R .
H04F H 0.5251 -0.0022 0.2579 0.106 Uiso 1 1 calc R .
C044 C 0.6260(4) 0.0411(3) 0.4121(3) 0.1226(14) Uani 1 1 d . .
H04G H 0.6518 -0.0255 0.4167 0.184 Uiso 1 1 calc R .
H04H H 0.6078 0.0684 0.4755 0.184 Uiso 1 1 calc R .
H04I H 0.6989 0.0925 0.4042 0.184 Uiso 1 1 calc R .
C010 C 0.3210(3) 0.29151(18) 0.23733(18) 0.0505(6) Uani 1 1 d . .
H01A H 0.4061 0.3236 0.2877 0.061 Uiso 1 1 calc R .
C1S C 0.5920(11) 0.6278(11) 0.0212(8) 0.074(3) Uani 0.50 1 d P 1
C2S C 0.4643(14) 0.5745(12) -0.0478(11) 0.067(4) Uani 0.50 1 d P 1
H2SA H 0.4612 0.6363 -0.0743 0.081 Uiso 0.50 1 calc PR 1
C3S C 0.4050(12) 0.4738(11) -0.0541(9) 0.075(3) Uani 0.50 1 d P 1
C4S C 0.4764(16) 0.4153(12) 0.0122(11) 0.060(3) Uani 0.50 1 d P 1
C5S C 0.6048(16) 0.4657(17) 0.0780(12) 0.116(6) Uani 0.50 1 d P 1
H5SA H 0.6802 0.4550 0.1273 0.139 Uiso 0.50 1 calc PR 1
C6S C 0.6661(12) 0.5661(10) 0.0888(9) 0.106(4) Uani 0.50 1 d P 1
H6SA H 0.6646 0.6309 0.0677 0.127 Uiso 0.50 1 calc PR 1
C11S C 0.6618(12) 0.7466(10) 0.0346(12) 0.131(6) Uani 0.50 1 d P .
H11A H 0.6591 0.8160 0.0190 0.197 Uiso 0.50 1 calc PR 1
H11B H 0.7362 0.7240 0.0179 0.197 Uiso 0.50 1 calc PR 1
H11C H 0.6743 0.7509 0.1085 0.197 Uiso 0.50 1 calc PR 1
C31S C 0.2600(10) 0.4232(9) -0.1344(10) 0.164(6) Uani 0.50 1 d P .
H31A H 0.2525 0.4875 -0.1600 0.246 Uiso 0.50 1 calc PR 1
H31B H 0.1885 0.4033 -0.1050 0.246 Uiso 0.50 1 calc PR 1
H31C H 0.2520 0.3660 -0.1919 0.246 Uiso 0.50 1 calc PR 1
C41S C 0.4007(13) 0.2914(11) -0.0038(10) 0.106(4) Uani 0.50 1 d P .
H41A H 0.3920 0.3627 -0.0095 0.159 Uiso 0.50 1 calc PR 1
H41B H 0.4727 0.2762 -0.0294 0.159 Uiso 0.50 1 calc PR 1
H41C H 0.4215 0.2863 0.0689 0.159 Uiso 0.50 1 calc PR 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_666 .
O1 Cu1 O2 91.85(7) 2_666 .
O1 Cu1 O2 88.15(7) . .
O1 Cu1 O2 88.15(7) 2_666 2_666
O1 Cu1 O2 91.85(7) . 2_666
O2 Cu1 O2 180.0 . 2_666
O1 Cu1 O01 92.56(6) 2_666 2_666
O1 Cu1 O01 87.44(6) . 2_666
O2 Cu1 O01 80.65(6) . 2_666
O2 Cu1 O01 99.35(6) 2_666 2_666
O1 Cu1 O01 87.44(6) 2_666 .
O1 Cu1 O01 92.56(6) . .
O2 Cu1 O01 99.35(6) . .
O2 Cu1 O01 80.65(6) 2_666 .
O01 Cu1 O01 180.0 2_666 .
C2 O1 Cu1 125.53(16) . .
F1A C1 F3A 94.6(13) . .
F1A C1 F2A 101.2(11) . .
F3A C1 F2A 122.7(9) . .
F1A C1 F3 109.2(12) . .
F3A C1 F3 16.6(11) . .
F2A C1 F3 110.5(10) . .
F1A C1 F2 124.6(12) . .
F3A C1 F2 105.1(9) . .
F2A C1 F2 26.1(12) . .
F3 C1 F2 90.0(9) . .
F1A C1 F1 11.2(15) . .
F3A C1 F1 99.4(9) . .
F2A C1 F1 90.2(11) . .
F3 C1 F1 112.3(9) . .
F2 C1 F1 113.5(9) . .
F1A C1 C2 107.0(8) . .
F3A C1 C2 114.8(8) . .
F2A C1 C2 112.2(7) . .
F3 C1 C2 115.6(7) . .
F2 C1 C2 110.1(6) . .
F1 C1 C2 113.3(6) . .
F2A F2 C1 74.4(18) . .
C1 F1A F3A 46.5(7) . .
F2 F2A C1 80(2) . .
C1 F3A F1A 39.0(8) . .
O1 C2 C3 128.8(2) . .
O1 C2 C1 113.8(2) . .
C3 C2 C1 117.4(3) . .
C2 C3 C4 122.1(2) . .
O2 C4 C3 128.3(2) . .
O2 C4 C5 113.6(3) . .
C3 C4 C5 118.1(3) . .
F6A C5 F5A 100.4(12) . .
F6A C5 F4 106.1(9) . .
F5A C5 F4 102.8(8) . .
F6A C5 F5 109.0(10) . .
F5A C5 F5 10.9(12) . .
F4 C5 F5 105.9(4) . .
F6A C5 F6 3.3(14) . .
F5A C5 F6 102.2(10) . .
F4 C5 F6 108.2(6) . .
F5 C5 F6 110.4(7) . .
F6A C5 C4 117.6(8) . .
F5A C5 C4 116.8(8) . .
F4 C5 C4 111.4(3) . .
F5 C5 C4 106.2(6) . .
F6 C5 C4 114.3(6) . .
C5 F5A F6A 38.8(7) . .
C5 F6A F5A 40.8(7) . .
C4 O2 Cu1 123.97(17) . .
O4 Cu2 O4 180.0 . 2
O4 Cu2 O3 92.45(7) . .
O4 Cu2 O3 87.56(7) 2 .
O4 Cu2 O3 87.55(7) . 2
O4 Cu2 O3 92.44(7) 2 2
O3 Cu2 O3 180.0 . 2
O4 Cu2 N3 94.81(7) . .
O4 Cu2 N3 85.19(7) 2 .
O3 Cu2 N3 93.24(7) . .
O3 Cu2 N3 86.76(7) 2 .
O4 Cu2 N3 85.19(7) . 2
O4 Cu2 N3 94.81(7) 2 2
O3 Cu2 N3 86.76(7) . 2
O3 Cu2 N3 93.24(7) 2 2
N3 Cu2 N3 180.0 . 2
C7 O3 Cu2 123.63(17) . .
F9 C6 F7A 113.2(10) . .
F9 C6 F9A 98.6(10) . .
F7A C6 F9A 20.9(8) . .
F9 C6 F8A 108.8(10) . .
F7A C6 F8A 86.3(8) . .
F9A C6 F8A 105.6(8) . .
F9 C6 F8 89.6(10) . .
F7A C6 F8 106.5(7) . .
F9A C6 F8 123.1(6) . .
F8A C6 F8 23.4(8) . .
F9 C6 F7 7.6(10) . .
F7A C6 F7 114.5(7) . .
F9A C6 F7 98.1(6) . .
F8A C6 F7 116.1(8) . .
F8 C6 F7 96.2(5) . .
F9 C6 C7 115.8(8) . .
F7A C6 C7 117.0(6) . .
F9A C6 C7 115.2(5) . .
F8A C6 C7 111.6(6) . .
F8 C6 C7 110.8(5) . .
F7 C6 C7 109.7(5) . .
C6 F7A F8A 47.8(5) . .
C6 F9 F8 50.6(8) . .
F8A F8 C6 76.5(18) . .
F8A F8 F9 110(2) . .
C6 F8 F9 39.8(6) . .
F8 F8A C6 80(2) . .
F8 F8A F7A 119(2) . .
C6 F8A F7A 45.9(5) . .
O3 C7 C8 127.7(3) . .
O3 C7 C6 114.7(3) . .
C8 C7 C6 117.6(3) . .
C9 C8 C7 122.8(2) . .
O4 C9 C8 127.8(3) . .
O4 C9 C10 112.2(3) . .
C8 C9 C10 120.0(3) . .
F10A C10 F10 114.5(11) . .
F10A C10 F11 101.2(10) . .
F10 C10 F11 112.0(10) . .
F10A C10 F12A 107.7(9) . .
F10 C10 F12A 102.0(10) . .
F11 C10 F12A 10.1(11) . .
F10A C10 F11A 105.4(12) . .
F10 C10 F11A 10.7(15) . .
F11 C10 F11A 109.9(8) . .
F12A C10 F11A 100.3(8) . .
F10A C10 F12 6.0(12) . .
F10 C10 F12 108.6(11) . .
F11 C10 F12 105.3(7) . .
F12A C10 F12 111.1(8) . .
F11A C10 F12 99.7(7) . .
F10A C10 C9 111.2(7) . .
F10 C10 C9 105.5(9) . .
F11 C10 C9 112.7(6) . .
F12A C10 C9 115.8(7) . .
F11A C10 C9 115.3(6) . .
F12 C10 C9 112.8(5) . .
C9 O4 Cu2 124.59(18) . .
N1 O01 Cu1 125.57(13) . .
O01 N1 C07 124.97(19) . .
O01 N1 C01 121.77(19) . .
C07 N1 C01 111.7(2) . .
N1 C01 C03 110.6(2) . .
N1 C01 C02 105.1(2) . .
C03 C01 C02 110.1(2) . .
N1 C01 C04 99.96(19) . .
C03 C01 C04 115.4(2) . .
C02 C01 C04 114.7(2) . .
N2 C04 C06 109.8(2) . .
N2 C04 C05 105.4(2) . .
C06 C04 C05 110.5(2) . .
N2 C04 C01 100.45(19) . .
C06 C04 C01 115.6(2) . .
C05 C04 C01 114.1(2) . .
O02 N2 C07 125.4(2) . .
O02 N2 C04 122.2(2) . .
C07 N2 C04 111.6(2) . .
N1 C07 N2 108.6(2) . .
N1 C07 C08 126.7(2) . .
N2 C07 C08 124.7(2) . .
C010 C08 C09 104.7(2) . .
C010 C08 C07 127.2(2) . .
C09 C08 C07 128.1(2) . .
N3 C09 C08 111.0(2) . .
C09 N3 N4 105.03(19) . .
C09 N3 Cu2 123.95(17) . .
N4 N3 Cu2 130.84(14) . .
C010 N4 N3 112.10(19) . .
C010 N4 C041 128.9(2) . .
N3 N4 C041 118.96(19) . .
C042 C041 N4 116.0(2) . .
C041 C042 C043 113.0(2) . .
C044 C043 C042 115.5(3) . .
N4 C010 C08 107.2(2) . .
C4S C1S C41S 115(2) 2_665 2_665
C4S C1S C2S 14.8(14) 2_665 .
C41S C1S C2S 100.5(14) 2_665 .
C4S C1S C3S 70.7(18) 2_665 2_665
C41S C1S C3S 173.9(14) 2_665 2_665
C2S C1S C3S 85.5(11) . 2_665
C4S C1S C6S 102(2) 2_665 .
C41S C1S C6S 142.6(13) 2_665 .
C2S C1S C6S 116.9(13) . .
C3S C1S C6S 31.4(6) 2_665 .
C4S C1S C11S 140.3(19) 2_665 .
C41S C1S C11S 25.1(11) 2_665 .
C2S C1S C11S 125.6(12) . .
C3S C1S C11S 148.9(11) 2_665 .
C6S C1S C11S 117.5(11) . .
C4S C2S C5S 148(4) 2_665 2_665
C4S C2S C3S 106(3) 2_665 .
C5S C2S C3S 42.1(17) 2_665 .
C4S C2S C1S 18(2) 2_665 .
C5S C2S C1S 166(3) 2_665 .
C3S C2S C1S 124.1(14) . .
C4S C2S C41S 53(2) 2_665 2_665
C5S C2S C41S 159(2) 2_665 2_665
C3S C2S C41S 158.5(13) . 2_665
C1S C2S C41S 34.5(8) . 2_665
C4S C2S C3S 31.0(19) 2_665 2_665
C5S C2S C3S 117(2) 2_665 2_665
C3S C2S C3S 75.0(10) . 2_665
C1S C2S C3S 49.1(9) . 2_665
C41S C2S C3S 83.6(9) 2_665 2_665
C4S C2S C6S 123(3) 2_665 2_665
C5S C2S C6S 25.5(18) 2_665 2_665
C3S C2S C6S 16.7(8) . 2_665
C1S C2S C6S 140.7(12) . 2_665
C41S C2S C6S 175.0(10) 2_665 2_665
C3S C2S C6S 91.7(10) 2_665 2_665
C6S C3S C5S 100(2) 2_665 2_665
C6S C3S C2S 135(2) 2_665 .
C5S C3S C2S 34.7(11) 2_665 .
C6S C3S C4S 106(2) 2_665 .
C5S C3S C4S 153.3(18) 2_665 .
C2S C3S C4S 118.6(9) . .
C6S C3S C1S 74.7(18) 2_665 2_665
C5S C3S C1S 174.9(19) 2_665 2_665
C2S C3S C1S 150.4(11) . 2_665
C4S C3S C1S 31.8(6) . 2_665
C6S C3S C31S 15.7(14) 2_665 .
C5S C3S C31S 84.5(16) 2_665 .
C2S C3S C31S 119.2(13) . .
C4S C3S C31S 122.2(13) . .
C1S C3S C31S 90.4(10) 2_665 .
C6S C3S C4S 157(2) 2_665 2_665
C5S C3S C4S 57.3(14) 2_665 2_665
C2S C3S C4S 22.6(6) . 2_665
C4S C3S C4S 96.1(8) . 2_665
C1S C3S C4S 127.8(9) 2_665 2_665
C31S C3S C4S 141.7(12) . 2_665
C6S C3S C2S 120(2) 2_665 2_665
C5S C3S C2S 139.6(17) 2_665 2_665
C2S C3S C2S 105.0(10) . 2_665
C4S C3S C2S 13.6(8) . 2_665
C1S C3S C2S 45.4(6) 2_665 2_665
C31S C3S C2S 135.8(11) . 2_665
C4S C3S C2S 82.4(6) 2_665 2_665
C2S C4S C1S 147(3) 2_665 2_665
C2S C4S C5S 17(2) 2_665 .
C1S C4S C5S 164(2) 2_665 .
C2S C4S C3S 135(3) 2_665 .
C1S C4S C3S 77.5(18) 2_665 .
C5S C4S C3S 118.0(13) . .
C2S C4S C41S 109(2) 2_665 .
C1S C4S C41S 38.4(15) 2_665 .
C5S C4S C41S 126.0(16) . .
C3S C4S C41S 115.9(14) . .
C2S C4S C3S 51(2) 2_665 2_665
C1S C4S C3S 161(2) 2_665 2_665
C5S C4S C3S 34.1(9) . 2_665
C3S C4S C3S 83.9(8) . 2_665
C41S C4S C3S 160.0(12) . 2_665
C2S C4S C6S 160(3) 2_665 2_665
C1S C4S C6S 52.6(16) 2_665 2_665
C5S C4S C6S 142.9(15) . 2_665
C3S C4S C6S 24.9(7) . 2_665
C41S C4S C6S 91.0(11) . 2_665
C3S C4S C6S 108.8(9) 2_665 2_665
C2S C5S C3S 103(3) 2_665 2_665
C2S C5S C6S 140(3) 2_665 .
C3S C5S C6S 36.7(13) 2_665 .
C2S C5S C4S 14.5(15) 2_665 .
C3S C5S C4S 89(2) 2_665 .
C6S C5S C4S 125.4(19) . .
C2S C5S C31S 167(3) 2_665 2_665
C3S C5S C31S 63.8(15) 2_665 2_665
C6S C5S C31S 27.1(7) . 2_665
C4S C5S C31S 152.5(17) . 2_665
C3S C6S C31S 149(3) 2_665 2_665
C3S C6S C5S 43.1(13) 2_665 .
C31S C6S C5S 106.0(19) 2_665 .
C3S C6S C1S 73.9(17) 2_665 .
C31S C6S C1S 137.1(18) 2_665 .
C5S C6S C1S 117.0(13) . .
C3S C6S C4S 48.6(15) 2_665 2_665
C31S C6S C4S 162.3(18) 2_665 2_665
C5S C6S C4S 91.7(10) . 2_665
C1S C6S C4S 25.3(6) . 2_665
C3S C6S C2S 28.5(14) 2_665 2_665
C31S C6S C2S 120.6(17) 2_665 2_665
C5S C6S C2S 14.7(8) . 2_665
C1S C6S C2S 102.3(8) . 2_665
C4S C6S C2S 77.1(6) 2_665 2_665
C41S C11S C1S 41(2) 2_665 .
C6S C31S C3S 15.2(13) 2_665 .
C6S C31S C5S 46.9(14) 2_665 2_665
C3S C31S C5S 31.6(6) . 2_665
C11S C41S C1S 114(3) 2_665 2_665
C11S C41S C4S 140(3) 2_665 .
C1S C41S C4S 26.3(7) 2_665 .
C11S C41S C2S 159(3) 2_665 2_665
C1S C41S C2S 45.0(8) 2_665 2_665
C4S C41S C2S 18.6(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.0165(17) 2_666
Cu1 O1 2.0166(17) .
Cu1 O2 2.0613(17) .
Cu1 O2 2.0613(17) 2_666
Cu1 O01 2.1459(18) 2_666
Cu1 O01 2.1459(18) .
O1 C2 1.254(3) .
C1 F1A 1.102(14) .
C1 F3A 1.270(11) .
C1 F2A 1.279(12) .
C1 F3 1.298(10) .
C1 F2 1.306(9) .
C1 F1 1.446(10) .
C1 C2 1.527(4) .
F2 F2A 0.58(3) .
F1A F3A 1.746(19) .
C2 C3 1.376(3) .
C3 C4 1.388(3) .
C4 O2 1.255(3) .
C4 C5 1.512(4) .
C5 F6A 1.094(11) .
C5 F5A 1.143(14) .
C5 F4 1.307(3) .
C5 F5 1.447(13) .
C5 F6 1.468(10) .
F5A F6A 1.72(2) .
Cu2 O4 1.9357(16) .
Cu2 O4 1.9357(16) 2
Cu2 O3 1.9696(16) .
Cu2 O3 1.9696(16) 2
Cu2 N3 2.4692(19) .
Cu2 N3 2.4692(19) 2
O3 C7 1.249(3) .
C6 F9 1.094(14) .
C6 F7A 1.265(9) .
C6 F9A 1.290(9) .
C6 F8A 1.305(11) .
C6 F8 1.322(10) .
C6 F7 1.475(10) .
C6 C7 1.507(5) .
F7A F8A 1.758(14) .
F9 F8 1.710(19) .
F8 F8A 0.534(18) .
C7 C8 1.388(4) .
C8 C9 1.371(4) .
C9 O4 1.260(3) .
C9 C10 1.521(4) .
C10 F10A 1.112(12) .
C10 F10 1.179(17) .
C10 F11 1.303(10) .
C10 F12A 1.303(10) .
C10 F11A 1.421(14) .
C10 F12 1.506(11) .
O01 N1 1.303(2) .
N1 C07 1.326(3) .
N1 C01 1.511(3) .
C01 C03 1.518(3) .
C01 C02 1.531(3) .
C01 C04 1.538(4) .
C04 N2 1.503(3) .
C04 C06 1.521(4) .
C04 C05 1.529(4) .
N2 O02 1.275(3) .
N2 C07 1.349(3) .
C07 C08 1.445(3) .
C08 C010 1.379(3) .
C08 C09 1.406(3) .
C09 N3 1.326(3) .
N3 N4 1.359(3) .
N4 C010 1.333(3) .
N4 C041 1.465(3) .
C041 C042 1.463(4) .
C042 C043 1.517(4) .
C043 C044 1.467(4) .
C1S C4S 0.796(12) 2_665
C1S C41S 1.115(16) 2_665
C1S C2S 1.390(12) .
C1S C3S 1.47(2) 2_665
C1S C6S 1.480(18) .
C1S C11S 1.551(16) .
C2S C4S 0.653(10) 2_665
C2S C5S 0.776(14) 2_665
C2S C3S 1.328(19) .
C2S C41S 1.933(16) 2_665
C2S C3S 1.944(15) 2_665
C2S C6S 1.976(17) 2_665
C3S C6S 0.800(13) 2_665
C3S C5S 0.915(17) 2_665
C3S C4S 1.425(17) .
C3S C1S 1.47(2) 2_665
C3S C31S 1.565(13) .
C3S C4S 1.63(2) 2_665
C3S C2S 1.944(15) 2_665
C4S C2S 0.653(10) 2_665
C4S C1S 0.796(12) 2_665
C4S C5S 1.374(16) .
C4S C41S 1.622(18) .
C4S C3S 1.63(2) 2_665
C4S C6S 1.82(2) 2_665
C5S C2S 0.776(14) 2_665
C5S C3S 0.915(17) 2_665
C5S C6S 1.32(2) .
C5S C31S 1.736(19) 2_665
C6S C3S 0.800(13) 2_665
C6S C31S 0.824(10) 2_665
C6S C4S 1.82(2) 2_665
C6S C2S 1.976(17) 2_665
C11S C41S 0.719(15) 2_665
C31S C6S 0.824(10) 2_665
C31S C5S 1.736(19) 2_665
C41S C11S 0.719(15) 2_665
C41S C1S 1.115(16) 2_665
C41S C2S 1.933(16) 2_665
