#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325656.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_4325656
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                99.057(4)
_cell_angle_beta                 104.945(4)
_cell_angle_gamma                103.359(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3066(6)
_cell_length_b                   13.0970(7)
_cell_length_c                   13.5407(8)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.29
_cell_volume                     1671.78(18)
_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      60(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0798
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24697
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.4525
_exptl_absorpt_correction_T_min  0.3902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             830
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0010(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   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0397
_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)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                5063
_reflns_number_total             7788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_61.cif
_cod_data_source_block           123krez060
_cod_original_cell_volume        1671.78(16)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325656
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 0.01678(11) Uani 1 2 d S . .
O1 O 0.33041(17) 0.35264(15) 0.45780(13) 0.0332(4) Uani 1 1 d . . .
C1 C 0.1368(3) 0.2249(2) 0.4656(2) 0.0317(6) Uani 1 1 d . . .
F1 F 0.21398(16) 0.15964(13) 0.49245(15) 0.0508(5) Uani 1 1 d . . .
F2 F 0.07225(19) 0.19147(14) 0.36264(13) 0.0580(5) Uani 1 1 d . . .
F3 F 0.03741(15) 0.21009(11) 0.51248(12) 0.0369(4) Uani 1 1 d . . .
C2 C 0.2278(2) 0.3419(2) 0.49180(19) 0.0269(6) Uani 1 1 d . . .
C3 C 0.1870(2) 0.4220(2) 0.54742(19) 0.0252(6) Uani 1 1 d . . .
H3A H 0.1094 0.4013 0.5728 0.030 Uiso 1 1 calc R . .
C4 C 0.2567(2) 0.5308(2) 0.56663(19) 0.0255(6) Uani 1 1 d . . .
C5 C 0.2041(3) 0.6117(2) 0.6276(2) 0.0301(6) Uani 1 1 d . . .
F4 F 0.181(2) 0.6912(12) 0.5670(15) 0.029(2) Uani 0.50 1 d P . .
F5 F 0.311(3) 0.6652(16) 0.7156(18) 0.027(2) Uani 0.50 1 d P . .
F6 F 0.084(4) 0.565(3) 0.659(3) 0.029(4) Uani 0.50 1 d P . .
F4A F 0.1693(19) 0.6787(13) 0.5809(16) 0.038(3) Uani 0.50 1 d P . .
F5A F 0.293(3) 0.6667(18) 0.721(2) 0.047(5) Uani 0.50 1 d P . .
F6A F 0.093(4) 0.572(3) 0.644(3) 0.033(4) Uani 0.50 1 d P . .
O2 O 0.36010(16) 0.57552(14) 0.53992(14) 0.0312(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.01964(12) Uani 1 2 d S . .
O3 O 0.01293(16) 0.06490(12) -0.12107(13) 0.0231(4) Uani 1 1 d . . .
C6 C 0.0556(4) 0.0862(3) -0.2788(3) 0.0455(8) Uani 1 1 d . . .
F7 F -0.0723(19) 0.0698(12) -0.3213(11) 0.088(5) Uani 0.50 1 d P . .
F7A F 0.1355(8) 0.1984(8) -0.2401(7) 0.056(2) Uani 0.50 1 d P . .
F8 F 0.0832(8) 0.1854(7) -0.2680(7) 0.0452(17) Uani 0.50 1 d P . .
F8A F -0.0901(15) 0.0666(9) -0.3267(10) 0.047(3) Uani 0.50 1 d P . .
F9 F 0.1163(16) 0.0491(10) -0.3425(11) 0.091(4) Uani 0.50 1 d P . .
F9A F 0.0931(14) 0.0394(7) -0.3573(10) 0.043(2) Uani 0.50 1 d P . .
C7 C 0.0824(3) 0.04111(19) -0.1799(2) 0.0264(6) Uani 1 1 d . . .
C8 C 0.1780(3) -0.01917(19) -0.1659(2) 0.0286(6) Uani 1 1 d . . .
H8A H 0.2245 -0.0301 -0.2171 0.034 Uiso 1 1 calc R . .
C9 C 0.2070(2) -0.06353(18) -0.0793(2) 0.0231(6) Uani 1 1 d . . .
C10 C 0.3105(3) -0.1311(2) -0.0689(2) 0.0297(6) Uani 1 1 d . . .
F10 F 0.24251(15) -0.23462(11) -0.08102(13) 0.0370(4) Uani 1 1 d . . .
F11 F 0.38023(15) -0.12660(12) -0.13919(12) 0.0373(4) Uani 1 1 d . . .
F12 F 0.411(3) -0.0972(19) 0.030(2) 0.038(4) Uani 0.50 1 d P . .
F10A F 0.400(3) -0.102(2) 0.024(2) 0.049(5) Uani 0.50 1 d P . .
O4 O 0.15523(15) -0.05883(12) -0.00459(13) 0.0216(4) Uani 1 1 d . . .
O01 O 0.46459(15) 0.51594(12) 0.35119(13) 0.0217(4) Uani 1 1 d . . .
N1 N 0.35151(19) 0.53363(14) 0.29552(15) 0.0192(4) Uani 1 1 d . . .
C01 C 0.3491(2) 0.64526(17) 0.28027(19) 0.0205(5) Uani 1 1 d . . .
C02 C 0.4410(3) 0.6703(2) 0.2096(2) 0.0302(6) Uani 1 1 d . . .
H02A H 0.3999 0.6180 0.1417 0.045 Uiso 1 1 calc R . .
H02B H 0.5352 0.6658 0.2432 0.045 Uiso 1 1 calc R . .
H02C H 0.4467 0.7432 0.1986 0.045 Uiso 1 1 calc R . .
C03 C 0.4080(2) 0.72813(18) 0.38407(19) 0.0235(6) Uani 1 1 d . . .
H03A H 0.5092 0.7388 0.4115 0.035 Uiso 1 1 calc R . .
H03B H 0.3626 0.7025 0.4344 0.035 Uiso 1 1 calc R . .
H03C H 0.3904 0.7966 0.3734 0.035 Uiso 1 1 calc R . .
C04 C 0.1895(2) 0.62424(18) 0.22464(19) 0.0207(5) Uani 1 1 d . . .
C05 C 0.1066(2) 0.6391(2) 0.3016(2) 0.0271(6) Uani 1 1 d . . .
H05A H 0.0072 0.6232 0.2625 0.041 Uiso 1 1 calc R . .
H05B H 0.1412 0.7138 0.3430 0.041 Uiso 1 1 calc R . .
H05C H 0.1183 0.5900 0.3487 0.041 Uiso 1 1 calc R . .
C06 C 0.1543(3) 0.6836(2) 0.1387(2) 0.0315(6) Uani 1 1 d . . .
H06A H 0.0524 0.6665 0.1094 0.047 Uiso 1 1 calc R . .
H06B H 0.1937 0.6612 0.0831 0.047 Uiso 1 1 calc R . .
H06C H 0.1942 0.7614 0.1678 0.047 Uiso 1 1 calc R . .
N2 N 0.14888(19) 0.50470(15) 0.17759(15) 0.0223(5) Uani 1 1 d . . .
O02 O 0.03117(17) 0.45509(13) 0.10930(14) 0.0321(4) Uani 1 1 d . . .
C07 C 0.2431(2) 0.45722(18) 0.22662(18) 0.0192(5) Uani 1 1 d . . .
C08 C 0.2289(2) 0.34348(18) 0.20223(18) 0.0189(5) Uani 1 1 d . . .
C09 C 0.1168(2) 0.26069(18) 0.12918(19) 0.0208(5) Uani 1 1 d . . .
H09A H 0.0339 0.2716 0.0875 0.025 Uiso 1 1 calc R . .
N3 N 0.14188(19) 0.16571(15) 0.12615(15) 0.0194(4) Uani 1 1 d . . .
N4 N 0.27064(18) 0.18665(14) 0.19816(15) 0.0189(4) Uani 1 1 d . . .
C041 C 0.3300(2) 0.09653(18) 0.2132(2) 0.0245(6) Uani 1 1 d . . .
H04A H 0.3653 0.0767 0.1536 0.029 Uiso 1 1 calc R . .
H04B H 0.2544 0.0334 0.2118 0.029 Uiso 1 1 calc R . .
C042 C 0.4472(2) 0.12033(18) 0.31405(19) 0.0225(5) Uani 1 1 d . . .
H04C H 0.4141 0.1422 0.3743 0.027 Uiso 1 1 calc R . .
H04D H 0.5258 0.1807 0.3148 0.027 Uiso 1 1 calc R . .
C043 C 0.4972(2) 0.02080(19) 0.3244(2) 0.0266(6) Uani 1 1 d . . .
H04E H 0.5183 -0.0057 0.2594 0.032 Uiso 1 1 calc R . .
H04F H 0.4204 -0.0366 0.3307 0.032 Uiso 1 1 calc R . .
C044 C 0.6266(3) 0.0403(2) 0.4180(2) 0.0314(6) Uani 1 1 d . . .
H04G H 0.6504 -0.0275 0.4214 0.047 Uiso 1 1 calc R . .
H04H H 0.6073 0.0676 0.4828 0.047 Uiso 1 1 calc R . .
H04I H 0.7052 0.0934 0.4101 0.047 Uiso 1 1 calc R . .
C010 C 0.32517(16) 0.29048(13) 0.24343(13) 0.0210(5) Uani 1 1 d . . .
H01A H 0.4141 0.3230 0.2948 0.025 Uiso 1 1 calc R . .
C1S C 0.56251(16) 0.39304(13) 0.06321(13) 0.0377(14) Uani 0.50 1 d PR . 1
H1SA H 0.5735 0.3352 0.0899 0.045 Uiso 0.50 1 d PR A 1
C2S C 0.69303(16) 0.47779(13) 0.09174(13) 0.028(2) Uani 0.50 1 d PR . 1
H2SA H 0.7699 0.4539 0.0829 0.033 Uiso 0.50 1 d PR B 1
C3S C 0.68957(16) 0.57054(13) 0.05856(13) 0.0356(13) Uani 0.50 1 d PR . 1
H3SA H 0.7724 0.6269 0.0705 0.043 Uiso 0.50 1 d PR C 1
C4S C 0.56305(16) 0.58844(13) 0.00002(13) 0.025(4) Uani 0.50 1 d PR . 1
C41S C 0.56811(16) 0.69277(13) -0.02865(13) 0.0373(14) Uani 0.50 1 d PR . 1
H41A H 0.4903 0.7066 -0.0715 0.056 Uiso 0.50 1 d PR D 1
H41B H 0.5988 0.7428 0.0366 0.056 Uiso 0.50 1 d PR E 1
H41C H 0.6407 0.7011 -0.0598 0.056 Uiso 0.50 1 d PR F 1
C5S C 0.44084(16) 0.50199(13) -0.03170(13) 0.0264(12) Uani 0.50 1 d PR . 1
C51S C 0.30751(16) 0.50926(13) -0.10365(13) 0.069(4) Uani 0.50 1 d PR . 1
H51A H 0.2358 0.4429 -0.1209 0.103 Uiso 0.50 1 d PR G 1
H51B H 0.2786 0.5666 -0.0718 0.103 Uiso 0.50 1 d PR H 1
H51C H 0.3273 0.5243 -0.1645 0.103 Uiso 0.50 1 d PR I 1
C6S C 0.44121(16) 0.40686(13) 0.00337(13) 0.036(5) Uani 0.50 1 d PR . 1
C61S C 0.31245(16) 0.31092(13) -0.03502(13) 0.0398(14) Uani 0.50 1 d PR . 1
H61A H 0.2362 0.3261 -0.0783 0.060 Uiso 0.50 1 d PR J 1
H61B H 0.3353 0.2533 -0.0726 0.060 Uiso 0.50 1 d PR K 1
H61C H 0.2885 0.2903 0.0227 0.060 Uiso 0.50 1 d PR L 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
O01 Cu1 O01 180.00(9) 2_666 .
O01 Cu1 O2 98.43(6) 2_666 2_666
O01 Cu1 O2 81.57(6) . 2_666
O01 Cu1 O2 81.57(6) 2_666 .
O01 Cu1 O2 98.43(6) . .
O2 Cu1 O2 179.999(1) 2_666 .
O01 Cu1 O1 86.73(6) 2_666 .
O01 Cu1 O1 93.27(6) . .
O2 Cu1 O1 94.42(6) 2_666 .
O2 Cu1 O1 85.58(6) . .
O01 Cu1 O1 93.27(6) 2_666 2_666
O01 Cu1 O1 86.73(6) . 2_666
O2 Cu1 O1 85.58(7) 2_666 2_666
O2 Cu1 O1 94.42(6) . 2_666
O1 Cu1 O1 180.0 . 2_666
C2 O1 Cu1 123.99(17) . .
F1 C1 F3 107.3(2) . .
F1 C1 F2 107.3(2) . .
F3 C1 F2 106.7(2) . .
F1 C1 C2 111.1(2) . .
F3 C1 C2 114.0(2) . .
F2 C1 C2 110.0(2) . .
O1 C2 C3 128.3(2) . .
O1 C2 C1 113.4(2) . .
C3 C2 C1 118.3(2) . .
C4 C3 C2 122.0(2) . .
O2 C4 C3 129.4(3) . .
O2 C4 C5 112.6(2) . .
C3 C4 C5 118.0(2) . .
F6A C5 F4A 99(2) . .
F6A C5 F5A 106(2) . .
F4A C5 F5A 106.5(12) . .
F6A C5 F5 114(2) . .
F4A C5 F5 107.7(11) . .
F5A C5 F5 9(2) . .
F6A C5 F4 108(2) . .
F4A C5 F4 8.5(15) . .
F5A C5 F4 106.1(11) . .
F5 C5 F4 105.9(10) . .
F6A C5 F6 7(4) . .
F4A C5 F6 105(2) . .
F5A C5 F6 100(2) . .
F5 C5 F6 107.7(19) . .
F4 C5 F6 113(2) . .
F6A C5 C4 114(2) . .
F4A C5 C4 114.6(9) . .
F5A C5 C4 114.8(11) . .
F5 C5 C4 106.7(11) . .
F4 C5 C4 108.0(7) . .
F6 C5 C4 115.0(17) . .
C4 O2 Cu1 124.74(17) . .
O4 Cu2 O4 180.0 2 .
O4 Cu2 O3 92.13(7) 2 2
O4 Cu2 O3 87.88(7) . 2
O4 Cu2 O3 87.88(7) 2 .
O4 Cu2 O3 92.12(7) . .
O3 Cu2 O3 180.0 2 .
O4 Cu2 N3 95.31(6) 2 2
O4 Cu2 N3 84.69(6) . 2
O3 Cu2 N3 92.68(6) 2 2
O3 Cu2 N3 87.32(6) . 2
O4 Cu2 N3 84.69(6) 2 .
O4 Cu2 N3 95.31(6) . .
O3 Cu2 N3 87.32(6) 2 .
O3 Cu2 N3 92.68(6) . .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 123.36(16) . .
F8 C6 F7 94.2(8) . .
F8 C6 F9 108.5(8) . .
F7 C6 F9 112.5(10) . .
F8 C6 F9A 112.1(7) . .
F7 C6 F9A 101.4(9) . .
F9 C6 F9A 11.2(12) . .
F8 C6 F8A 94.7(6) . .
F7 C6 F8A 0.6(12) . .
F9 C6 F8A 112.5(8) . .
F9A C6 F8A 101.4(7) . .
F8 C6 F7A 21.6(5) . .
F7 C6 F7A 115.0(8) . .
F9 C6 F7A 103.4(8) . .
F9A C6 F7A 110.7(7) . .
F8A C6 F7A 115.5(6) . .
F8 C6 C7 118.5(5) . .
F7 C6 C7 111.1(7) . .
F9 C6 C7 111.1(7) . .
F9A C6 C7 115.9(6) . .
F8A C6 C7 110.6(6) . .
F7A C6 C7 103.1(4) . .
F8 F7A C6 57.4(18) . .
F7A F8 C6 101(2) . .
O3 C7 C8 128.3(2) . .
O3 C7 C6 113.6(2) . .
C8 C7 C6 118.2(2) . .
C9 C8 C7 121.7(2) . .
O4 C9 C8 128.3(2) . .
O4 C9 C10 112.1(2) . .
C8 C9 C10 119.5(2) . .
F11 C10 F10A 108.7(11) . .
F11 C10 F10 107.5(2) . .
F10A C10 F10 105.7(10) . .
F11 C10 F12 106.3(9) . .
F10A C10 F12 2.7(17) . .
F10 C10 F12 107.8(8) . .
F11 C10 C9 113.6(2) . .
F10A C10 C9 111.1(12) . .
F10 C10 C9 109.93(19) . .
F12 C10 C9 111.4(11) . .
C9 O4 Cu2 124.51(16) . .
N1 O01 Cu1 124.64(13) . .
O01 N1 C07 124.36(18) . .
O01 N1 C01 121.47(17) . .
C07 N1 C01 112.00(18) . .
N1 C01 C03 111.37(19) . .
N1 C01 C02 105.31(19) . .
C03 C01 C02 110.17(19) . .
N1 C01 C04 100.24(16) . .
C03 C01 C04 115.04(19) . .
C02 C01 C04 113.9(2) . .
N2 C04 C06 109.80(19) . .
N2 C04 C05 106.49(18) . .
C06 C04 C05 111.2(2) . .
N2 C04 C01 100.09(17) . .
C06 C04 C01 115.3(2) . .
C05 C04 C01 113.0(2) . .
O02 N2 C07 125.35(19) . .
O02 N2 C04 122.11(18) . .
C07 N2 C04 111.99(18) . .
N1 C07 N2 108.69(19) . .
N1 C07 C08 126.6(2) . .
N2 C07 C08 124.6(2) . .
C010 C08 C09 104.07(19) . .
C010 C08 C07 127.71(19) . .
C09 C08 C07 128.2(2) . .
N3 C09 C08 111.3(2) . .
C09 N3 N4 105.01(18) . .
C09 N3 Cu2 125.32(15) . .
N4 N3 Cu2 129.12(14) . .
C010 N4 N3 112.03(17) . .
C010 N4 C041 129.39(18) . .
N3 N4 C041 118.55(17) . .
N4 C041 C042 114.04(19) . .
C041 C042 C043 109.99(19) . .
C042 C043 C044 114.0(2) . .
N4 C010 C08 107.62(16) . .
C6S C1S C2S 120.0 . .
C6S C1S C41S 58.88(13) . 2_665
C2S C1S C41S 176.82(13) . 2_665
C6S C1S C4S 2.06(13) . 2_665
C2S C1S C4S 117.95(13) . 2_665
C41S C1S C4S 60.94(13) 2_665 2_665
C6S C1S C5S 58.53(12) . 2_665
C2S C1S C5S 61.60(12) . 2_665
C41S C1S C5S 117.4(2) 2_665 2_665
C4S C1S C5S 56.48(12) 2_665 2_665
C6S C1S C51S 117.52(13) . 2_665
C2S C1S C51S 7.74(13) . 2_665
C41S C1S C51S 174.4(3) 2_665 2_665
C4S C1S C51S 115.5(2) 2_665 2_665
C5S C1S C51S 59.12(12) 2_665 2_665
C51S C2S C3S 66.4(9) 2_665 .
C51S C2S C1S 108.1(8) 2_665 .
C3S C2S C1S 117.8 . .
C51S C2S C5S 81.8(9) 2_665 2_665
C3S C2S C5S 56.77(12) . 2_665
C1S C2S C5S 61.12(12) . 2_665
C51S C3S C2S 8.84(15) 2_665 .
C51S C3S C5S 68.27(16) 2_665 2_665
C2S C3S C5S 67.11(14) . 2_665
C51S C3S C4S 123.66(14) 2_665 .
C2S C3S C4S 123.0 . .
C5S C3S C4S 55.94(14) 2_665 .
C51S C3S C6S 125.6(2) 2_665 2_665
C2S C3S C6S 124.96(12) . 2_665
C5S C3S C6S 57.86(12) 2_665 2_665
C4S C3S C6S 1.93(12) . 2_665
C51S C3S C61S 163.5(3) 2_665 2_665
C2S C3S C61S 172.33(12) . 2_665
C5S C3S C61S 114.3(2) 2_665 2_665
C4S C3S C61S 59.01(11) . 2_665
C6S C3S C61S 57.11(12) 2_665 2_665
C6S C4S C5S 153(2) 2_665 2_665
C6S C4S C5S 95.2(19) 2_665 .
C5S C4S C5S 57.79(14) 2_665 .
C6S C4S C3S 147.4(19) 2_665 .
C5S C4S C3S 59.84(14) 2_665 .
C5S C4S C3S 117.2 . .
C6S C4S C1S 31.4(18) 2_665 2_665
C5S C4S C1S 121.4(2) 2_665 2_665
C5S C4S C1S 63.79(13) . 2_665
C3S C4S C1S 177.40(13) . 2_665
C6S C4S C41S 28.1(19) 2_665 .
C5S C4S C41S 176.42(14) 2_665 .
C5S C4S C41S 123.3 . .
C3S C4S C41S 119.4 . .
C1S C4S C41S 59.53(13) 2_665 .
C6S C4S C61S 80.6(19) 2_665 2_665
C5S C4S C61S 126.2(2) 2_665 2_665
C5S C4S C61S 174.86(12) . 2_665
C3S C4S C61S 67.23(13) . 2_665
C1S C4S C61S 111.9(2) 2_665 2_665
C41S C4S C61S 52.49(13) . 2_665
C61S C41S C6S 67.55(16) 2_665 2_665
C61S C41S C1S 125.1(2) 2_665 2_665
C6S C41S C1S 57.70(13) 2_665 2_665
C61S C41S C4S 65.72(14) 2_665 .
C6S C41S C4S 1.84(13) 2_665 .
C1S C41S C4S 59.54(13) 2_665 .
C5S C5S C4S 64.28(16) 2_665 2_665
C5S C5S C3S 128.0(3) 2_665 2_665
C4S C5S C3S 64.22(15) 2_665 2_665
C5S C5S C4S 57.93(14) 2_665 .
C4S C5S C4S 122.21(14) 2_665 .
C3S C5S C4S 170.74(14) 2_665 .
C5S C5S C6S 62.53(14) 2_665 .
C4S C5S C6S 1.77(14) 2_665 .
C3S C5S C6S 65.99(14) 2_665 .
C4S C5S C6S 120.5 . .
C5S C5S C6S 61.74(13) 2_665 2_665
C4S C5S C6S 126.0(2) 2_665 2_665
C3S C5S C6S 167.7(3) 2_665 2_665
C4S C5S C6S 3.82(14) . 2_665
C6S C5S C6S 124.27(14) . 2_665
C5S C5S C51S 178.68(15) 2_665 .
C4S C5S C51S 117.02(14) 2_665 .
C3S C5S C51S 53.28(14) 2_665 .
C4S C5S C51S 120.8 . .
C6S C5S C51S 118.8 . .
C6S C5S C51S 116.96(14) 2_665 .
C5S C5S C1S 117.5(2) 2_665 2_665
C4S C5S C1S 175.5(3) 2_665 2_665
C3S C5S C1S 113.3(2) 2_665 2_665
C4S C5S C1S 59.73(12) . 2_665
C6S C5S C1S 176.18(13) . 2_665
C6S C5S C1S 55.91(12) 2_665 2_665
C51S C5S C1S 61.19(12) . 2_665
C5S C5S C2S 170.9(3) 2_665 2_665
C4S C5S C2S 120.3(2) 2_665 2_665
C3S C5S C2S 56.12(12) 2_665 2_665
C4S C5S C2S 116.90(12) . 2_665
C6S C5S C2S 122.10(12) . 2_665
C6S C5S C2S 113.1(2) 2_665 2_665
C51S C5S C2S 8.24(13) . 2_665
C1S C5S C2S 57.29(12) 2_665 2_665
C2S C51S C3S 104.8(10) 2_665 2_665
C2S C51S C5S 90.0(9) 2_665 .
C3S C51S C5S 58.46(14) 2_665 .
C2S C51S C1S 64.1(8) 2_665 2_665
C3S C51S C1S 116.9(2) 2_665 2_665
C5S C51S C1S 59.69(13) . 2_665
C4S C6S C1S 146.5(19) 2_665 .
C4S C6S C41S 150(2) 2_665 2_665
C1S C6S C41S 63.42(13) . 2_665
C4S C6S C5S 25.5(19) 2_665 .
C1S C6S C5S 121.1 . .
C41S C6S C5S 174.36(14) 2_665 .
C4S C6S C5S 81.0(19) 2_665 2_665
C1S C6S C5S 65.55(14) . 2_665
C41S C6S C5S 129.0(2) 2_665 2_665
C5S C6S C5S 55.73(14) . 2_665
C4S C6S C61S 95.9(19) 2_665 .
C1S C6S C61S 117.5 . .
C41S C6S C61S 54.19(13) 2_665 .
C5S C6S C61S 120.9 . .
C5S C6S C61S 175.74(14) 2_665 .
C4S C6S C3S 30.6(18) 2_665 2_665
C1S C6S C3S 176.34(13) . 2_665
C41S C6S C3S 119.5(2) 2_665 2_665
C5S C6S C3S 56.15(12) . 2_665
C5S C6S C3S 111.5(2) 2_665 2_665
C61S C6S C3S 65.60(12) . 2_665
C41S C61S C6S 58.26(14) 2_665 .
C41S C61S C4S 61.79(13) 2_665 2_665
C6S C61S C4S 3.54(13) . 2_665
C41S C61S C3S 115.2(2) 2_665 2_665
C6S C61S C3S 57.29(11) . 2_665
C4S C61S C3S 53.76(11) 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 O01 2.0063(16) 2_666
Cu1 O01 2.0064(16) .
Cu1 O2 2.0597(18) 2_666
Cu1 O2 2.0597(18) .
Cu1 O1 2.1645(18) .
Cu1 O1 2.1646(18) 2_666
O1 C2 1.246(3) .
C1 F1 1.326(3) .
C1 F3 1.331(3) .
C1 F2 1.332(3) .
C1 C2 1.532(4) .
C2 C3 1.401(4) .
C3 C4 1.388(3) .
C4 O2 1.260(3) .
C4 C5 1.523(4) .
C5 F6A 1.23(3) .
C5 F4A 1.226(19) .
C5 F5A 1.33(2) .
C5 F5 1.35(2) .
C5 F4 1.449(18) .
C5 F6 1.45(3) .
Cu2 O4 1.9398(15) 2
Cu2 O4 1.9398(15) .
Cu2 O3 1.9815(16) 2
Cu2 O3 1.9815(16) .
Cu2 N3 2.4175(18) 2
Cu2 N3 2.4175(18) .
O3 C7 1.251(3) .
C6 F8 1.241(9) .
C6 F7 1.246(17) .
C6 F9 1.288(13) .
C6 F9A 1.331(12) .
C6 F8A 1.417(15) .
C6 F7A 1.446(9) .
C6 C7 1.532(4) .
F7A F8 0.542(10) .
C7 C8 1.393(3) .
C8 C9 1.384(4) .
C9 O4 1.259(3) .
C9 C10 1.529(3) .
C10 F11 1.333(3) .
C10 F10A 1.29(3) .
C10 F10 1.338(3) .
C10 F12 1.39(3) .
O01 N1 1.306(2) .
N1 C07 1.331(3) .
N1 C01 1.513(3) .
C01 C03 1.516(3) .
C01 C02 1.530(3) .
C01 C04 1.561(3) .
C04 N2 1.509(3) .
C04 C06 1.512(3) .
C04 C05 1.525(3) .
N2 O02 1.272(2) .
N2 C07 1.359(3) .
C07 C08 1.438(3) .
C08 C010 1.390(3) .
C08 C09 1.408(3) .
C09 N3 1.324(3) .
N3 N4 1.366(2) .
N4 C010 1.322(2) .
N4 C041 1.468(3) .
C041 C042 1.504(3) .
C042 C043 1.522(3) .
C043 C044 1.523(3) .
C1S C6S 1.3713 .
C1S C2S 1.4484 .
C1S C41S 1.451(3) 2_665
C1S C4S 1.451(3) 2_665
C1S C5S 1.507(3) 2_665
C1S C51S 1.530(3) 2_665
C2S C51S 0.217(3) 2_665
C2S C3S 1.3647 .
C2S C5S 1.514(3) 2_665
C3S C51S 1.293(3) 2_665
C3S C5S 1.375(3) 2_665
C3S C4S 1.4319 .
C3S C6S 1.512(3) 2_665
C3S C61S 1.637(3) 2_665
C4S C6S 0.094(3) 2_665
C4S C5S 1.317(3) 2_665
C4S C5S 1.4006 .
C4S C1S 1.451(3) 2_665
C4S C41S 1.4714 .
C4S C61S 1.522(3) 2_665
C41S C61S 1.324(3) 2_665
C41S C6S 1.389(3) 2_665
C41S C1S 1.451(3) 2_665
C5S C5S 1.315(3) 2_665
C5S C4S 1.317(3) 2_665
C5S C3S 1.375(3) 2_665
C5S C6S 1.4019 .
C5S C6S 1.412(3) 2_665
C5S C51S 1.4986 .
C5S C1S 1.507(3) 2_665
C5S C2S 1.514(3) 2_665
C51S C2S 0.217(3) 2_665
C51S C3S 1.293(3) 2_665
C51S C1S 1.530(3) 2_665
C6S C4S 0.094(3) 2_665
C6S C41S 1.389(3) 2_665
C6S C5S 1.412(3) 2_665
C6S C61S 1.5094 .
C6S C3S 1.512(3) 2_665
C61S C41S 1.324(3) 2_665
C61S C4S 1.522(3) 2_665
C61S C3S 1.637(3) 2_665
