#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325658.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_4325658
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                99.023(2)
_cell_angle_beta                 104.885(2)
_cell_angle_gamma                103.411(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3823(4)
_cell_length_b                   13.0953(4)
_cell_length_c                   13.6544(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.28
_cell_volume                     1698.35(11)
_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      142(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            30641
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.4562
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          1.25
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                6333
_reflns_number_total             8503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_63.cif
_cod_data_source_block           123krez142
_cod_original_cell_volume        1698.35(10)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325658
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 0.5000 0.5000 0.5000 0.02346(9) Uani 1 2 d S . .
O1 O 0.33810(16) 0.35699(13) 0.46062(10) 0.0438(4) Uani 1 1 d . . .
C1 C 0.1447(3) 0.22776(19) 0.46505(18) 0.0470(5) Uani 1 1 d . . .
F1 F 0.2184(13) 0.1541(10) 0.4911(6) 0.0615(18) Uani 0.50 1 d P . .
F2 F 0.0715(12) 0.1933(8) 0.3633(8) 0.072(2) Uani 0.50 1 d P . .
F3 F 0.0529(16) 0.2134(13) 0.5171(12) 0.059(3) Uani 0.50 1 d P . .
F1A F 0.2219(13) 0.1739(11) 0.4924(10) 0.097(4) Uani 0.50 1 d P . .
F2A F 0.0947(15) 0.1995(11) 0.3658(9) 0.116(4) Uani 0.50 1 d P . .
F3A F 0.0411(16) 0.2106(13) 0.5059(13) 0.060(3) Uani 0.50 1 d P . .
C2 C 0.2344(2) 0.34478(17) 0.49280(14) 0.0371(4) Uani 1 1 d . . .
C3 C 0.1925(2) 0.42385(16) 0.54692(15) 0.0365(4) Uani 1 1 d . . .
H3A H 0.1147 0.4023 0.5711 0.044 Uiso 1 1 calc R . .
C4 C 0.2604(2) 0.53272(17) 0.56668(15) 0.0356(4) Uani 1 1 d . . .
C5 C 0.2053(2) 0.61282(18) 0.62499(18) 0.0431(5) Uani 1 1 d . . .
F4 F 0.1820(19) 0.6893(10) 0.5628(12) 0.0481(18) Uani 0.50 1 d P . .
F5 F 0.304(2) 0.6614(18) 0.7135(14) 0.0481(18) Uani 0.50 1 d P . .
F6 F 0.078(2) 0.5650(19) 0.650(2) 0.0509(19) Uani 0.50 1 d P . .
F4A F 0.172(2) 0.6794(12) 0.5789(13) 0.062(3) Uani 0.50 1 d P . .
F5A F 0.294(2) 0.6750(19) 0.7162(16) 0.069(5) Uani 0.50 1 d P . .
F6A F 0.102(2) 0.572(2) 0.644(2) 0.060(3) Uani 0.50 1 d P . .
O2 O 0.36474(15) 0.57780(12) 0.54233(11) 0.0406(3) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02918(9) Uani 1 2 d S . .
O3 O 0.01588(15) 0.06576(10) -0.11964(10) 0.0358(3) Uani 1 1 d . . .
C6 C 0.0641(4) 0.0910(2) -0.2731(2) 0.0688(9) Uani 1 1 d . . .
F7 F -0.0494(15) 0.0527(8) -0.3322(6) 0.262(8) Uani 0.50 1 d P . .
F7A F 0.1305(12) 0.1946(7) -0.2436(8) 0.127(4) Uani 0.50 1 d P . .
F8 F 0.0782(10) 0.1875(6) -0.2586(7) 0.083(3) Uani 0.50 1 d P . .
F8A F -0.0775(6) 0.0752(5) -0.3193(4) 0.0753(18) Uani 0.50 1 d P . .
F9 F 0.1634(13) 0.0844(10) -0.3163(9) 0.256(7) Uani 0.50 1 d P . .
F9A F 0.0905(6) 0.0378(3) -0.3518(3) 0.0546(11) Uani 0.50 1 d P . .
C7 C 0.0872(2) 0.04311(15) -0.17599(16) 0.0411(5) Uani 1 1 d . . .
C8 C 0.1813(3) -0.01769(17) -0.16167(17) 0.0454(5) Uani 1 1 d . . .
H8A H 0.2292 -0.0281 -0.2114 0.055 Uiso 1 1 calc R . .
C9 C 0.2065(2) -0.06325(15) -0.07649(15) 0.0351(4) Uani 1 1 d . . .
C10 C 0.3087(2) -0.13131(18) -0.06607(19) 0.0444(5) Uani 1 1 d . . .
F10 F 0.24031(16) -0.23453(10) -0.08170(12) 0.0616(4) Uani 1 1 d . . .
F11 F 0.3782(17) -0.1312(19) -0.1335(12) 0.060(3) Uani 0.50 1 d P . .
F12 F 0.4046(16) -0.0980(15) 0.0310(13) 0.067(3) Uani 0.50 1 d P . .
F10A F 0.3927(17) -0.1085(15) 0.0264(13) 0.074(4) Uani 0.50 1 d P . .
F12A F 0.3837(15) -0.118(2) -0.1331(13) 0.063(4) Uani 0.50 1 d P . .
O4 O 0.15305(14) -0.05990(10) -0.00386(10) 0.0327(3) Uani 1 1 d . . .
O01 O 0.46207(14) 0.51604(10) 0.34798(10) 0.0337(3) Uani 1 1 d . . .
N1 N 0.34972(16) 0.53300(11) 0.29222(12) 0.0302(3) Uani 1 1 d . . .
C01 C 0.3458(2) 0.64372(14) 0.27719(15) 0.0319(4) Uani 1 1 d . . .
C02 C 0.4366(3) 0.67067(18) 0.20675(19) 0.0502(6) Uani 1 1 d . . .
H02A H 0.3961 0.6188 0.1392 0.075 Uiso 1 1 calc R . .
H02B H 0.5305 0.6667 0.2395 0.075 Uiso 1 1 calc R . .
H02C H 0.4412 0.7437 0.1965 0.075 Uiso 1 1 calc R . .
C03 C 0.4049(2) 0.72628(15) 0.38059(15) 0.0362(4) Uani 1 1 d . . .
H03A H 0.5052 0.7367 0.4075 0.054 Uiso 1 1 calc R . .
H03B H 0.3598 0.7004 0.4305 0.054 Uiso 1 1 calc R . .
H03C H 0.3878 0.7950 0.3705 0.054 Uiso 1 1 calc R . .
C04 C 0.1876(2) 0.62226(14) 0.22294(14) 0.0330(4) Uani 1 1 d . . .
C05 C 0.1049(2) 0.63547(17) 0.29932(17) 0.0406(5) Uani 1 1 d . . .
H05A H 0.0063 0.6197 0.2606 0.061 Uiso 1 1 calc R . .
H05B H 0.1390 0.7097 0.3413 0.061 Uiso 1 1 calc R . .
H05C H 0.1164 0.5855 0.3451 0.061 Uiso 1 1 calc R . .
C06 C 0.1503(3) 0.68164(18) 0.13779(17) 0.0486(6) Uani 1 1 d . . .
H06A H 0.0489 0.6639 0.1096 0.073 Uiso 1 1 calc R . .
H06B H 0.1887 0.6598 0.0820 0.073 Uiso 1 1 calc R . .
H06C H 0.1891 0.7595 0.1667 0.073 Uiso 1 1 calc R . .
N2 N 0.14709(18) 0.50307(12) 0.17633(12) 0.0358(4) Uani 1 1 d . . .
O02 O 0.03055(17) 0.45339(12) 0.10974(12) 0.0481(4) Uani 1 1 d . . .
C07 C 0.2420(2) 0.45631(14) 0.22423(14) 0.0308(4) Uani 1 1 d . . .
C08 C 0.2278(2) 0.34251(14) 0.20082(14) 0.0299(4) Uani 1 1 d . . .
C09 C 0.1170(2) 0.25976(14) 0.12788(15) 0.0329(4) Uani 1 1 d . . .
H09A H 0.0351 0.2705 0.0858 0.039 Uiso 1 1 calc R . .
N3 N 0.14218(17) 0.16492(12) 0.12576(12) 0.0323(3) Uani 1 1 d . . .
N4 N 0.26901(17) 0.18564(12) 0.19799(12) 0.0309(3) Uani 1 1 d . . .
C041 C 0.3272(2) 0.09599(16) 0.21470(17) 0.0457(5) Uani 1 1 d . . .
H04A H 0.3590 0.0732 0.1546 0.055 Uiso 1 1 calc R . .
H04B H 0.2525 0.0343 0.2165 0.055 Uiso 1 1 calc R . .
C042 C 0.4457(2) 0.12094(15) 0.31205(15) 0.0365(4) Uani 1 1 d . . .
H04C H 0.4159 0.1455 0.3728 0.044 Uiso 1 1 calc R . .
H04D H 0.5231 0.1801 0.3097 0.044 Uiso 1 1 calc R . .
C043 C 0.4957(3) 0.02202(16) 0.32470(17) 0.0449(5) Uani 1 1 d . . .
H04E H 0.4206 -0.0338 0.3344 0.054 Uiso 1 1 calc R . .
H04F H 0.5134 -0.0074 0.2596 0.054 Uiso 1 1 calc R . .
C044 C 0.6257(3) 0.0430(2) 0.41459(19) 0.0586(7) Uani 1 1 d . . .
H04G H 0.6500 -0.0245 0.4184 0.088 Uiso 1 1 calc R . .
H04H H 0.6093 0.0717 0.4796 0.088 Uiso 1 1 calc R . .
H04I H 0.7022 0.0956 0.4041 0.088 Uiso 1 1 calc R . .
C010 C 0.3228(2) 0.29000(13) 0.24270(14) 0.0312(4) Uani 1 1 d . . .
H01A H 0.4106 0.3228 0.2941 0.037 Uiso 1 1 calc R . .
C1S C 0.5702(2) 0.40256(13) 0.07248(14) 0.0624(14) Uani 0.50 1 d PR . 1
H1SA H 0.5712 0.3347 0.0892 0.075 Uiso 0.50 1 d PR A 1
C2S C 0.6919(11) 0.4830(8) 0.0924(8) 0.049(3) Uani 0.50 1 d P . 1
H2SA H 0.7687 0.4591 0.0835 0.058 Uiso 0.50 1 d PR . 1
C3S C 0.6876(5) 0.5733(4) 0.0575(4) 0.0559(13) Uani 0.50 1 d P . 1
H3SA H 0.7704 0.6297 0.0694 0.067 Uiso 0.50 1 d PR . 1
C4S C 0.5585(19) 0.5860(16) -0.0030(12) 0.039(4) Uani 0.50 1 d P . 1
C41S C 0.5656(7) 0.6918(5) -0.0315(4) 0.0622(15) Uani 0.50 1 d P . 1
H41A H 0.4878 0.7056 -0.0743 0.093 Uiso 0.50 1 d PR . 1
H41B H 0.5964 0.7418 0.0338 0.093 Uiso 0.50 1 d PR . 1
H41C H 0.6382 0.7001 -0.0627 0.093 Uiso 0.50 1 d PR . 1
C5S C 0.4431(5) 0.5006(4) -0.0326(3) 0.0421(10) Uani 0.50 1 d P . 1
C51S C 0.3104(16) 0.5071(14) -0.1057(12) 0.108(6) Uani 0.50 1 d P . 1
H51A H 0.2387 0.4407 -0.1229 0.162 Uiso 0.50 1 d PR . 1
H51B H 0.2814 0.5645 -0.0738 0.162 Uiso 0.50 1 d PR . 1
H51C H 0.3301 0.5222 -0.1665 0.162 Uiso 0.50 1 d PR . 1
C6S C 0.442(2) 0.4050(18) 0.0022(15) 0.058(5) Uani 0.50 1 d P . 1
C61S C 0.3194(6) 0.3101(5) -0.0316(4) 0.0683(16) Uani 0.50 1 d P . 1
H61A H 0.2432 0.3252 -0.0749 0.103 Uiso 0.50 1 d PR . 1
H61B H 0.3423 0.2524 -0.0691 0.103 Uiso 0.50 1 d PR . 1
H61C H 0.2955 0.2895 0.0261 0.103 Uiso 0.50 1 d 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
O2 Cu1 O2 180.0 2_666 .
O2 Cu1 O01 98.78(5) 2_666 2_666
O2 Cu1 O01 81.22(5) . 2_666
O2 Cu1 O01 81.22(5) 2_666 .
O2 Cu1 O01 98.78(5) . .
O01 Cu1 O01 180.0 2_666 .
O2 Cu1 O1 86.80(6) 2_666 2_666
O2 Cu1 O1 93.20(6) . 2_666
O01 Cu1 O1 93.28(5) 2_666 2_666
O01 Cu1 O1 86.72(5) . 2_666
O2 Cu1 O1 93.20(6) 2_666 .
O2 Cu1 O1 86.81(6) . .
O01 Cu1 O1 86.72(5) 2_666 .
O01 Cu1 O1 93.28(5) . .
O1 Cu1 O1 180.0 2_666 .
C2 O1 Cu1 124.96(14) . .
F1A C1 F2A 107.9(9) . .
F1A C1 F3A 110.6(9) . .
F2A C1 F3A 108.9(10) . .
F1A C1 F3 106.4(9) . .
F2A C1 F3 115.8(10) . .
F3A C1 F3 7.0(14) . .
F1A C1 F2 112.3(8) . .
F2A C1 F2 9.5(12) . .
F3A C1 F2 99.4(10) . .
F3 C1 F2 106.3(10) . .
F1A C1 F1 7.5(11) . .
F2A C1 F1 104.4(8) . .
F3A C1 F1 106.4(8) . .
F3 C1 F1 102.8(8) . .
F2 C1 F1 107.7(6) . .
F1A C1 C2 107.0(7) . .
F2A C1 C2 107.2(6) . .
F3A C1 C2 114.9(7) . .
F3 C1 C2 112.1(8) . .
F2 C1 C2 112.6(5) . .
F1 C1 C2 114.4(5) . .
O1 C2 C3 127.9(2) . .
O1 C2 C1 113.44(19) . .
C3 C2 C1 118.63(19) . .
C4 C3 C2 122.28(19) . .
O2 C4 C3 129.0(2) . .
O2 C4 C5 112.75(19) . .
C3 C4 C5 118.27(19) . .
F6A C5 F4A 102.6(15) . .
F6A C5 F5 108.7(16) . .
F4A C5 F5 110.0(13) . .
F6A C5 F5A 105.8(16) . .
F4A C5 F5A 102.2(13) . .
F5 C5 F5A 10(2) . .
F6A C5 F4 110.7(14) . .
F4A C5 F4 9.2(13) . .
F5 C5 F4 110.0(11) . .
F5A C5 F4 103.3(12) . .
F6A C5 F6 1(2) . .
F4A C5 F6 101.8(13) . .
F5 C5 F6 108.0(13) . .
F5A C5 F6 104.9(14) . .
F4 C5 F6 110.0(12) . .
F6A C5 C4 113.7(13) . .
F4A C5 C4 115.3(7) . .
F5 C5 C4 106.4(11) . .
F5A C5 C4 115.7(11) . .
F4 C5 C4 107.2(5) . .
F6 C5 C4 115.1(10) . .
C4 O2 Cu1 124.22(14) . .
O4 Cu2 O4 180.00(6) . 2
O4 Cu2 O3 92.08(5) . .
O4 Cu2 O3 87.92(5) 2 .
O4 Cu2 O3 87.92(5) . 2
O4 Cu2 O3 92.08(5) 2 2
O3 Cu2 O3 180.0 . 2
O4 Cu2 N3 84.88(5) . 2
O4 Cu2 N3 95.12(5) 2 2
O3 Cu2 N3 87.48(5) . 2
O3 Cu2 N3 92.52(5) 2 2
O4 Cu2 N3 95.12(5) . .
O4 Cu2 N3 84.88(5) 2 .
O3 Cu2 N3 92.52(5) . .
O3 Cu2 N3 87.48(5) 2 .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 123.27(13) . .
F8A C6 F9A 98.5(4) . .
F8A C6 F9 130.0(6) . .
F9A C6 F9 36.5(7) . .
F8A C6 F8 87.7(6) . .
F9A C6 F8 122.1(5) . .
F9 C6 F8 100.2(7) . .
F8A C6 F7A 110.4(6) . .
F9A C6 F7A 115.0(6) . .
F9 C6 F7A 84.3(8) . .
F8 C6 F7A 22.7(8) . .
F8A C6 F7 20.4(8) . .
F9A C6 F7 79.1(7) . .
F9 C6 F7 113.3(8) . .
F8 C6 F7 103.5(8) . .
F7A C6 F7 125.2(7) . .
F8A C6 C7 110.2(3) . .
F9A C6 C7 114.3(3) . .
F9 C6 C7 109.5(4) . .
F8 C6 C7 116.9(5) . .
F7A C6 C7 108.0(5) . .
F7 C6 C7 112.8(5) . .
F8 F7A C6 67.6(15) . .
F7A F8 C6 89.7(15) . .
F7A F8 F8A 139.8(17) . .
C6 F8 F8A 50.2(4) . .
C6 F8A F8 42.1(3) . .
F9A F9 C6 70.8(8) . .
F9 F9A C6 72.6(6) . .
O3 C7 C8 128.61(19) . .
O3 C7 C6 113.0(2) . .
C8 C7 C6 118.4(2) . .
C9 C8 C7 121.31(19) . .
O4 C9 C8 128.81(19) . .
O4 C9 C10 112.18(18) . .
C8 C9 C10 118.98(18) . .
F10A C10 F11 109.8(11) . .
F10A C10 F10 104.1(8) . .
F11 C10 F10 103.8(11) . .
F10A C10 F12 5.3(16) . .
F11 C10 F12 106.9(10) . .
F10 C10 F12 109.3(8) . .
F10A C10 F12A 108.6(10) . .
F11 C10 F12A 7(2) . .
F10 C10 F12A 110.6(10) . .
F12 C10 F12A 105.2(10) . .
F10A C10 C9 112.2(7) . .
F11 C10 C9 116.1(9) . .
F10 C10 C9 109.90(18) . .
F12 C10 C9 110.5(7) . .
F12A C10 C9 111.2(8) . .
C9 O4 Cu2 124.48(13) . .
N1 O01 Cu1 125.39(11) . .
O01 N1 C07 124.66(15) . .
O01 N1 C01 121.64(15) . .
C07 N1 C01 111.79(15) . .
N1 C01 C03 110.97(15) . .
N1 C01 C02 105.76(15) . .
C03 C01 C02 109.82(17) . .
N1 C01 C04 100.48(14) . .
C03 C01 C04 115.16(15) . .
C02 C01 C04 113.89(17) . .
N2 C04 C06 109.75(16) . .
N2 C04 C05 105.72(16) . .
C06 C04 C05 110.86(17) . .
N2 C04 C01 100.36(14) . .
C06 C04 C01 115.75(17) . .
C05 C04 C01 113.37(16) . .
O02 N2 C07 125.54(16) . .
O02 N2 C04 122.35(16) . .
C07 N2 C04 111.59(15) . .
N1 C07 N2 108.90(16) . .
N1 C07 C08 126.62(17) . .
N2 C07 C08 124.44(17) . .
C010 C08 C09 104.36(15) . .
C010 C08 C07 127.58(17) . .
C09 C08 C07 128.03(18) . .
N3 C09 C08 110.94(17) . .
C09 N3 N4 105.35(15) . .
C09 N3 Cu2 124.44(13) . .
N4 N3 Cu2 129.70(11) . .
C010 N4 N3 111.73(14) . .
C010 N4 C041 129.36(17) . .
N3 N4 C041 118.89(15) . .
N4 C041 C042 114.57(16) . .
C041 C042 C043 110.78(16) . .
C044 C043 C042 114.38(18) . .
N4 C010 C08 107.60(16) . .
C2S C1S C51S 8.7(11) . 2_665
C2S C1S C6S 121.4(10) . .
C51S C1S C6S 121.2(11) 2_665 .
C2S C1S C5S 63.8(4) . 2_665
C51S C1S C5S 62.8(6) 2_665 2_665
C6S C1S C5S 58.4(9) . 2_665
C2S C1S C4S 117.9(9) . 2_665
C51S C1S C4S 117.3(10) 2_665 2_665
C6S C1S C4S 4.3(17) . 2_665
C5S C1S C4S 54.5(8) 2_665 2_665
C2S C1S C41S 170.5(5) . 2_665
C51S C1S C41S 176.1(6) 2_665 2_665
C6S C1S C41S 54.8(9) . 2_665
C5S C1S C41S 113.3(3) 2_665 2_665
C4S C1S C41S 58.8(8) 2_665 2_665
C51S C2S C3S 80(7) 2_665 .
C51S C2S C1S 96(8) 2_665 .
C3S C2S C1S 119.4(6) . .
C51S C2S C5S 85(6) 2_665 2_665
C3S C2S C5S 58.0(4) . 2_665
C1S C2S C5S 61.4(4) . 2_665
C2S C3S C51S 9.2(11) . 2_665
C2S C3S C5S 66.8(6) . 2_665
C51S C3S C5S 67.3(7) 2_665 2_665
C2S C3S C4S 121.3(10) . .
C51S C3S C4S 121.4(11) 2_665 .
C5S C3S C4S 54.5(9) 2_665 .
C2S C3S C6S 124.9(11) . 2_665
C51S C3S C6S 124.6(12) 2_665 2_665
C5S C3S C6S 58.1(9) 2_665 2_665
C4S C3S C6S 4.1(17) . 2_665
C2S C3S C61S 171.7(6) . 2_665
C51S C3S C61S 162.5(8) 2_665 2_665
C5S C3S C61S 113.2(5) 2_665 2_665
C4S C3S C61S 59.7(9) . 2_665
C6S C3S C61S 55.8(10) 2_665 2_665
C6S C4S C5S 153(10) 2_665 2_665
C6S C4S C5S 125(10) 2_665 .
C5S C4S C5S 58.0(9) 2_665 .
C6S C4S C3S 113(10) 2_665 .
C5S C4S C3S 60.8(6) 2_665 .
C5S C4S C3S 118.2(12) . .
C6S C4S C1S 68(10) 2_665 2_665
C5S C4S C1S 120.5(16) 2_665 2_665
C5S C4S C1S 62.6(8) . 2_665
C3S C4S C1S 175.4(15) . 2_665
C6S C4S C41S 21(10) 2_665 .
C5S C4S C41S 173.7(15) 2_665 .
C5S C4S C41S 125.5(10) . .
C3S C4S C41S 116.3(15) . .
C1S C4S C41S 62.9(6) 2_665 .
C6S C4S C61S 50(10) 2_665 2_665
C5S C4S C61S 125.8(11) 2_665 2_665
C5S C4S C61S 174.6(13) . 2_665
C3S C4S C61S 66.3(9) . 2_665
C1S C4S C61S 113.2(11) 2_665 2_665
C41S C4S C61S 50.3(8) . 2_665
C61S C41S C6S 66.6(9) 2_665 2_665
C61S C41S C4S 67.0(8) 2_665 .
C6S C41S C4S 1.7(16) 2_665 .
C61S C41S C1S 125.3(5) 2_665 2_665
C6S C41S C1S 58.6(9) 2_665 2_665
C4S C41S C1S 58.4(7) . 2_665
C5S C5S C4S 63.2(8) 2_665 2_665
C5S C5S C4S 58.8(7) 2_665 .
C4S C5S C4S 122.0(10) 2_665 .
C5S C5S C3S 127.1(6) 2_665 2_665
C4S C5S C3S 64.7(10) 2_665 2_665
C4S C5S C3S 169.4(8) . 2_665
C5S C5S C6S 63.8(10) 2_665 .
C4S C5S C6S 2.1(16) 2_665 .
C4S C5S C6S 122.5(12) . .
C3S C5S C6S 64.5(9) 2_665 .
C5S C5S C6S 62.1(8) 2_665 2_665
C4S C5S C6S 125.2(13) 2_665 2_665
C4S C5S C6S 3.8(14) . 2_665
C3S C5S C6S 165.8(9) 2_665 2_665
C6S C5S C6S 125.8(9) . 2_665
C5S C5S C1S 121.5(6) 2_665 2_665
C4S C5S C1S 174.0(9) 2_665 2_665
C4S C5S C1S 62.8(5) . 2_665
C3S C5S C1S 110.0(4) 2_665 2_665
C6S C5S C1S 174.4(9) . 2_665
C6S C5S C1S 59.5(8) 2_665 2_665
C5S C5S C2S 169.2(6) 2_665 2_665
C4S C5S C2S 119.8(10) 2_665 2_665
C4S C5S C2S 117.3(7) . 2_665
C3S C5S C2S 55.1(6) 2_665 2_665
C6S C5S C2S 119.6(10) . 2_665
C6S C5S C2S 113.7(10) 2_665 2_665
C1S C5S C2S 54.9(5) 2_665 2_665
C5S C5S C51S 177.2(8) 2_665 .
C4S C5S C51S 118.5(12) 2_665 .
C4S C5S C51S 119.4(9) . .
C3S C5S C51S 54.3(7) 2_665 .
C6S C5S C51S 118.0(11) . .
C6S C5S C51S 116.1(11) 2_665 .
C1S C5S C51S 56.6(7) 2_665 .
C2S C5S C51S 8.2(9) 2_665 .
C2S C51S C3S 91(8) 2_665 2_665
C2S C51S C1S 75(8) 2_665 2_665
C3S C51S C1S 118.0(10) 2_665 2_665
C2S C51S C5S 86(6) 2_665 .
C3S C51S C5S 58.5(6) 2_665 .
C1S C51S C5S 60.6(6) 2_665 .
C4S C6S C41S 157(10) 2_665 2_665
C4S C6S C5S 25(10) 2_665 .
C41S C6S C5S 176.9(18) 2_665 .
C4S C6S C5S 51(10) 2_665 2_665
C41S C6S C5S 128.6(14) 2_665 2_665
C5S C6S C5S 54.2(9) . 2_665
C4S C6S C1S 108(10) 2_665 .
C41S C6S C1S 66.5(9) 2_665 .
C5S C6S C1S 116.2(16) . .
C5S C6S C1S 62.0(9) 2_665 .
C4S C6S C61S 127(10) 2_665 .
C41S C6S C61S 53.7(9) 2_665 .
C5S C6S C61S 123.6(14) . .
C5S C6S C61S 177.8(16) 2_665 .
C1S C6S C61S 120.2(14) . .
C4S C6S C3S 63(10) 2_665 2_665
C41S C6S C3S 120.1(17) 2_665 2_665
C5S C6S C3S 57.4(8) . 2_665
C5S C6S C3S 110.8(14) 2_665 2_665
C1S C6S C3S 169.6(17) . 2_665
C61S C6S C3S 67.0(10) . 2_665
C41S C61S C6S 59.7(8) 2_665 .
C41S C61S C4S 62.7(6) 2_665 2_665
C6S C61S C4S 3.4(13) . 2_665
C41S C61S C3S 116.4(5) 2_665 2_665
C6S C61S C3S 57.2(8) . 2_665
C4S C61S C3S 54.0(6) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 2.0591(15) 2_666
Cu1 O2 2.0591(15) .
Cu1 O01 2.0646(14) 2_666
Cu1 O01 2.0647(14) .
Cu1 O1 2.0931(16) 2_666
Cu1 O1 2.0932(16) .
O1 C2 1.250(2) .
C1 F1A 1.212(13) .
C1 F2A 1.278(12) .
C1 F3A 1.325(13) .
C1 F3 1.325(13) .
C1 F2 1.347(9) .
C1 F1 1.398(12) .
C1 C2 1.527(3) .
C2 C3 1.393(3) .
C3 C4 1.385(3) .
C4 O2 1.258(2) .
C4 C5 1.521(3) .
C5 F6A 1.188(16) .
C5 F4A 1.216(14) .
C5 F5 1.32(2) .
C5 F5A 1.35(2) .
C5 F4 1.434(13) .
C5 F6 1.474(15) .
Cu2 O4 1.9369(13) .
Cu2 O4 1.9369(13) 2
Cu2 O3 1.9878(13) .
Cu2 O3 1.9879(13) 2
Cu2 N3 2.4182(15) 2
Cu2 N3 2.4182(15) .
O3 C7 1.246(2) .
C6 F8A 1.394(7) .
C6 F9A 1.312(4) .
C6 F9 1.326(8) .
C6 F8 1.216(7) .
C6 F7A 1.316(9) .
C6 F7 1.184(11) .
C6 C7 1.541(3) .
F7A F8 0.509(19) .
F8 F8A 1.814(12) .
F9 F9A 0.827(16) .
C7 C8 1.392(3) .
C8 C9 1.382(3) .
C9 O4 1.254(2) .
C9 C10 1.530(3) .
C10 F10A 1.280(16) .
C10 F11 1.308(14) .
C10 F10 1.328(3) .
C10 F12 1.371(16) .
C10 F12A 1.352(15) .
O01 N1 1.306(2) .
N1 C07 1.332(2) .
N1 C01 1.504(2) .
C01 C03 1.519(3) .
C01 C02 1.535(3) .
C01 C04 1.556(3) .
C04 N2 1.505(2) .
C04 C06 1.516(3) .
C04 C05 1.525(3) .
N2 O02 1.264(2) .
N2 C07 1.360(2) .
C07 C08 1.439(2) .
C08 C010 1.386(3) .
C08 C09 1.409(3) .
C09 N3 1.325(2) .
N3 N4 1.365(2) .
N4 C010 1.327(2) .
N4 C041 1.462(2) .
C041 C042 1.491(3) .
C042 C043 1.521(3) .
C043 C044 1.508(3) .
C1S C2S 1.377(12) .
C1S C51S 1.416(18) 2_665
C1S C6S 1.442(19) .
C1S C5S 1.478(5) 2_665
C1S C4S 1.481(14) 2_665
C1S C41S 1.549(7) 2_665
C2S C51S 0.22(2) 2_665
C2S C3S 1.348(13) .
C2S C5S 1.511(9) 2_665
C3S C51S 1.328(17) 2_665
C3S C5S 1.394(7) 2_665
C3S C4S 1.444(16) .
C3S C6S 1.492(18) 2_665
C3S C61S 1.634(9) 2_665
C4S C6S 0.12(4) 2_665
C4S C5S 1.300(19) 2_665
C4S C5S 1.36(2) .
C4S C1S 1.481(14) 2_665
C4S C41S 1.487(18) .
C4S C61S 1.54(2) 2_665
C41S C61S 1.288(8) 2_665
C41S C6S 1.38(2) 2_665
C41S C1S 1.549(7) 2_665
C5S C5S 1.289(9) 2_665
C5S C4S 1.300(19) 2_665
C5S C3S 1.394(7) 2_665
C5S C6S 1.40(2) .
C5S C6S 1.43(2) 2_665
C5S C1S 1.478(5) 2_665
C5S C2S 1.511(9) 2_665
C5S C51S 1.509(14) .
C51S C2S 0.22(2) 2_665
C51S C3S 1.328(17) 2_665
C51S C1S 1.416(18) 2_665
C6S C4S 0.12(4) 2_665
C6S C41S 1.38(2) 2_665
C6S C5S 1.43(2) 2_665
C6S C61S 1.47(2) .
C6S C3S 1.493(18) 2_665
C61S C41S 1.288(8) 2_665
C61S C4S 1.54(2) 2_665
C61S C3S 1.634(9) 2_665
