#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/31/4103159.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_4103159
loop_
_publ_author_name
'Matvey V. Fedin'
'Sergey L. Veber'
'Ksenia Yu. Maryunina'
'Galina V. Romanenko'
'Elizaveta A. Suturina'
'Nina P. Gritsan'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
'Elena G. Bagryanskaya'
_publ_section_title
;
 Intercluster Exchange Pathways in Polymer-Chain Molecular Magnets
 Cu(hfac)2LR Unveiled by Electron Paramagnetic Resonance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13886
_journal_page_last               13891
_journal_paper_doi               10.1021/ja105862w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C27.5 H33 Cu F12 N4 O6'
_chemical_formula_weight         807.12
_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                98.01(3)
_cell_angle_beta                 114.70(3)
_cell_angle_gamma                95.40(3)
_cell_formula_units_Z            2
_cell_length_a                   10.858(2)
_cell_length_b                   13.071(3)
_cell_length_c                   13.421(3)
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.56
_cell_volume                     1688.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      393(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7143
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     610
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+1.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4427
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105862w_si_002.cif
_cod_data_source_block           zzs
_cod_original_cell_volume        1688.9(6)
_cod_original_formula_sum        'C27.50 H33 Cu F12 N4 O6'
_cod_database_code               4103159
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
Cu1 Cu 0.5000 0.5000 0.5000 0.02028(16) Uani 1 2 d S
O1 O 0.35649(19) 0.38096(15) 0.46821(15) 0.0271(5) Uani 1 1 d .
C1 C 0.2060(3) 0.2576(2) 0.4882(3) 0.0353(7) Uani 1 1 d .
F1 F 0.1138(2) 0.24429(15) 0.52827(19) 0.0546(6) Uani 1 1 d .
F2 F 0.1440(2) 0.21603(16) 0.38001(16) 0.0584(6) Uani 1 1 d .
F3 F 0.3001(2) 0.19919(15) 0.5360(2) 0.0587(6) Uani 1 1 d .
C2 C 0.2726(3) 0.3709(2) 0.5096(2) 0.0271(6) Uani 1 1 d .
C3 C 0.2355(3) 0.4464(2) 0.5685(3) 0.0329(7) Uani 1 1 d .
H3A H 0.1717 0.4256 0.5943 0.040 Uiso 1 1 calc R
C4 C 0.2892(3) 0.5527(2) 0.5914(2) 0.0286(7) Uani 1 1 d .
C5 C 0.2404(4) 0.6285(3) 0.6593(3) 0.0473(9) Uani 1 1 d .
F4 F 0.1552(16) 0.6797(14) 0.6004(9) 0.129(7) Uani 0.50 1 d P
F5 F 0.2022(16) 0.5886(5) 0.7253(10) 0.082(3) Uani 0.50 1 d P
F6 F 0.3477(8) 0.7026(5) 0.7331(7) 0.063(2) Uani 0.50 1 d P
F4A F 0.315(3) 0.640(2) 0.7589(7) 0.240(10) Uani 0.50 1 d P
F5A F 0.1109(13) 0.5960(7) 0.6379(18) 0.126(5) Uani 0.50 1 d P
F6A F 0.2285(17) 0.7134(7) 0.6287(13) 0.108(6) Uani 0.50 1 d P
O2 O 0.37111(19) 0.59506(15) 0.56168(16) 0.0268(4) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.02290(16) Uani 1 2 d S
O3 O 0.0274(2) -0.04660(14) 0.14100(15) 0.0251(4) Uani 1 1 d .
C6 C 0.0248(4) -0.0468(3) 0.3136(3) 0.0389(8) Uani 1 1 d .
F7 F -0.0027(2) 0.01082(15) 0.38785(15) 0.0467(5) Uani 1 1 d .
F8 F 0.0007(9) -0.1421(11) 0.3123(11) 0.052(3) Uani 0.50 1 d P
F9 F 0.1741(13) -0.0215(7) 0.3676(9) 0.049(2) Uani 0.50 1 d P
F7A F 0.1417(11) -0.0641(8) 0.3474(9) 0.061(3) Uani 0.50 1 d P
F8A F -0.0597(10) -0.1459(12) 0.2926(11) 0.061(3) Uani 0.50 1 d P
C7 C -0.0294(3) -0.0137(2) 0.2003(2) 0.0263(6) Uani 1 1 d .
C8 C -0.1355(3) 0.0446(2) 0.1734(2) 0.0298(7) Uani 1 1 d .
H8A H -0.1692 0.0634 0.2255 0.036 Uiso 1 1 calc R
C9 C -0.1926(3) 0.0755(2) 0.0710(2) 0.0243(6) Uani 1 1 d .
C10 C -0.3139(3) 0.1349(2) 0.0445(3) 0.0311(7) Uani 1 1 d .
F10 F -0.403(3) 0.1104(19) -0.0651(18) 0.049(3) Uani 0.50 1 d P
F11 F -0.274(2) 0.2366(16) 0.060(2) 0.046(4) Uani 0.50 1 d P
F12 F -0.387(2) 0.1225(16) 0.0989(18) 0.045(3) Uani 0.50 1 d P
F10A F -0.356(2) 0.1348(17) 0.1262(19) 0.060(5) Uani 0.50 1 d P
F11A F -0.417(3) 0.0859(19) -0.0498(18) 0.074(5) Uani 0.50 1 d P
F12A F -0.279(3) 0.2300(16) 0.041(2) 0.060(5) Uani 0.50 1 d P
O4 O -0.15541(19) 0.06437(14) -0.00614(15) 0.0241(4) Uani 1 1 d .
O01 O 0.42034(19) 0.51612(15) 0.33973(16) 0.0250(4) Uani 1 1 d .
N1 N 0.2916(2) 0.52676(17) 0.28379(18) 0.0229(5) Uani 1 1 d .
C01 C 0.2519(3) 0.6307(2) 0.2617(2) 0.0267(6) Uani 1 1 d .
C011 C 0.3245(3) 0.7160(2) 0.3664(3) 0.0322(7) Uani 1 1 d .
H01A H 0.4214 0.7279 0.3871 0.048 Uiso 1 1 calc R
H01B H 0.3091 0.6944 0.4264 0.048 Uiso 1 1 calc R
H01C H 0.2888 0.7796 0.3520 0.048 Uiso 1 1 calc R
C012 C 0.2945(3) 0.6552(2) 0.1718(3) 0.0360(7) Uani 1 1 d .
H01D H 0.3930 0.6717 0.2033 0.054 Uiso 1 1 calc R
H01E H 0.2553 0.7139 0.1437 0.054 Uiso 1 1 calc R
H01F H 0.2622 0.5953 0.1117 0.054 Uiso 1 1 calc R
C02 C 0.0941(3) 0.6031(2) 0.2184(2) 0.0267(6) Uani 1 1 d .
C021 C 0.0472(3) 0.6108(2) 0.3111(2) 0.0316(7) Uani 1 1 d .
H02A H -0.0512 0.5928 0.2786 0.047 Uiso 1 1 calc R
H02B H 0.0753 0.6812 0.3538 0.047 Uiso 1 1 calc R
H02C H 0.0879 0.5634 0.3592 0.047 Uiso 1 1 calc R
C022 C 0.0095(3) 0.6574(3) 0.1267(3) 0.0363(7) Uani 1 1 d .
H02D H -0.0865 0.6354 0.1053 0.054 Uiso 1 1 calc R
H02E H 0.0281 0.6394 0.0631 0.054 Uiso 1 1 calc R
H02F H 0.0331 0.7319 0.1533 0.054 Uiso 1 1 calc R
N2 N 0.0722(2) 0.48800(18) 0.17202(19) 0.0249(5) Uani 1 1 d .
O02 O -0.0460(2) 0.43584(16) 0.10630(17) 0.0333(5) Uani 1 1 d .
C03 C 0.1895(3) 0.4473(2) 0.2187(2) 0.0224(6) Uani 1 1 d .
C04 C 0.2004(3) 0.3395(2) 0.1969(2) 0.0227(6) Uani 1 1 d .
C05 C 0.0955(3) 0.2546(2) 0.1262(2) 0.0235(6) Uani 1 1 d .
H05A H 0.0038 0.2602 0.0858 0.028 Uiso 1 1 calc R
N3 N 0.1446(2) 0.16623(18) 0.12496(18) 0.0246(5) Uani 1 1 d .
N4 N 0.2819(2) 0.19282(18) 0.19598(19) 0.0271(5) Uani 1 1 d .
C041 C 0.3704(3) 0.1129(2) 0.2201(3) 0.0348(7) Uani 1 1 d .
H04A H 0.4386 0.1259 0.1923 0.042 Uiso 1 1 calc R
H04B H 0.3150 0.0447 0.1802 0.042 Uiso 1 1 calc R
C042 C 0.4433(5) 0.1107(3) 0.3431(3) 0.0569(11) Uani 1 1 d .
H04C H 0.3758 0.1047 0.3726 0.068 Uiso 1 1 calc R
H04D H 0.5057 0.1765 0.3820 0.068 Uiso 1 1 calc R
C043 C 0.5245(5) 0.0208(4) 0.3670(4) 0.0668(13) Uani 1 1 d .
H04E H 0.5551 0.0173 0.4453 0.080 Uiso 1 1 calc R
H04F H 0.4631 -0.0443 0.3231 0.080 Uiso 1 1 calc R
C044 C 0.6429(4) 0.0279(3) 0.3435(4) 0.0615(11) Uani 1 1 d .
H04G H 0.6871 -0.0318 0.3609 0.092 Uiso 1 1 calc R
H04H H 0.7062 0.0909 0.3882 0.092 Uiso 1 1 calc R
H04I H 0.6139 0.0294 0.2657 0.092 Uiso 1 1 calc R
C06 C 0.3181 0.2946 0.2395 0.027 Uani 1 1 d .
H06A H 0.4060 0.3294 0.2893 0.032 Uiso 1 1 calc R
C1A C -0.3543 0.7152 0.1252 0.143 Uani 0.50 1 d PD
H1AA H -0.3217 0.7889 0.1547 0.215 Uiso 0.50 1 d P
H1AB H -0.4413 0.6963 0.1264 0.215 Uiso 0.50 1 d P
H1AC H -0.2891 0.6762 0.1702 0.215 Uiso 0.50 1 d P
C2A C -0.3716 0.6903 0.0061 0.289 Uani 0.50 1 d PD
H2AA H -0.2852 0.7092 0.0040 0.347 Uiso 0.50 1 d P
H2AB H -0.4365 0.7291 -0.0396 0.347 Uiso 0.50 1 d P
C3A C -0.4229 0.5743 -0.0370 0.548 Uani 0.50 1 d PD
H3AA H -0.3451 0.5394 -0.0232 0.658 Uiso 0.50 1 d P
H3AB H -0.4771 0.5623 -0.1165 0.658 Uiso 0.50 1 d P
C4A C -0.5082 0.5252 0.0143 0.369 Uani 0.50 1 d PD
H4AA H -0.5796 0.5642 0.0121 0.442 Uiso 0.50 1 d P
H4AB H -0.4521 0.5203 0.0903 0.442 Uiso 0.50 1 d P
C5A C -0.5690 0.4146 -0.0627 0.193 Uani 0.50 1 d PD
H5AA H -0.5118 0.3940 -0.0978 0.231 Uiso 0.50 1 d P
H5AB H -0.6601 0.4131 -0.1194 0.231 Uiso 0.50 1 d P
C6A C -0.5709 0.3442 0.0179 0.840 Uani 0.50 1 d PD
H6AA H -0.5962 0.3801 0.0721 1.008 Uiso 0.50 1 d P
H6AB H -0.4807 0.3277 0.0569 1.008 Uiso 0.50 1 d P
C7A C -0.6738 0.2430 -0.0464 0.064 Uani 0.50 1 d PD
H7AA H -0.6743 0.1990 0.0051 0.095 Uiso 0.50 1 d P
H7AB H -0.7640 0.2596 -0.0846 0.095 Uiso 0.50 1 d P
H7AC H -0.6476 0.2068 -0.0999 0.095 Uiso 0.50 1 d P
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 179.999(1) . 2_666
O1 Cu1 O01 87.6(3) . 2_666
O1 Cu1 O01 92.4(3) 2_666 2_666
O1 Cu1 O01 92.4(3) . .
O1 Cu1 O01 87.6(3) 2_666 .
O01 Cu1 O01 179.999(1) 2_666 .
O1 Cu1 O2 95.3(3) . 2_666
O1 Cu1 O2 84.7(3) 2_666 2_666
O01 Cu1 O2 99.9(3) 2_666 2_666
O01 Cu1 O2 80.1(3) . 2_666
O1 Cu1 O2 84.7(3) . .
O1 Cu1 O2 95.3(3) 2_666 .
O01 Cu1 O2 80.1(3) 2_666 .
O01 Cu1 O2 99.9(3) . .
O2 Cu1 O2 180.0(4) 2_666 .
C2 O1 Cu1 129.0(7) . .
F3 C1 F1 106.1(10) . .
F3 C1 F2 106.7(10) . .
F1 C1 F2 107.4(9) . .
F3 C1 C2 110.8(10) . .
F1 C1 C2 114.1(10) . .
F2 C1 C2 111.5(9) . .
O1 C2 C3 129.2(10) . .
O1 C2 C1 112.4(9) . .
C3 C2 C1 118.4(10) . .
C2 C3 C4 123.0(10) . .
O2 C4 C3 127.8(10) . .
O2 C4 C5 114.5(10) . .
C3 C4 C5 117.7(10) . .
F4A C5 F6A 112(5) . .
F4A C5 F4 134(3) . .
F6A C5 F4 36(3) . .
F4A C5 F5 58(5) . .
F6A C5 F5 131(2) . .
F4 C5 F5 113(3) . .
F4A C5 F5A 110(5) . .
F6A C5 F5A 99(3) . .
F4 C5 F5A 65(3) . .
F5 C5 F5A 55(2) . .
F4A C5 F6 47(6) . .
F6A C5 F6 70(3) . .
F4 C5 F6 104(3) . .
F5 C5 F6 101(2) . .
F5A C5 F6 138(2) . .
F4A C5 C4 111(2) . .
F6A C5 C4 113(2) . .
F4 C5 C4 113(2) . .
F5 C5 C4 114.9(16) . .
F5A C5 C4 111.3(18) . .
F6 C5 C4 109.8(14) . .
F6A F4 C5 70(4) . .
F6A F4 F5A 126(6) . .
C5 F4 F5A 60(2) . .
F4A F5 F5A 121(4) . .
F4A F5 C5 59(3) . .
F5A F5 C5 65(2) . .
F4A F6 C5 60(4) . .
F4A F6 F6A 106(5) . .
C5 F6 F6A 51.1(15) . .
F6 F4A F5 131(5) . .
F6 F4A C5 74(4) . .
F5 F4A C5 64(4) . .
F5 F5A C5 60(2) . .
F5 F5A F4 108(4) . .
C5 F5A F4 55.0(18) . .
F4 F6A C5 73(4) . .
F4 F6A F6 127(6) . .
C5 F6A F6 59(2) . .
C4 O2 Cu1 121.1(7) . .
O4 Cu2 O4 180.0 2 .
O4 Cu2 O3 87.4(3) 2 .
O4 Cu2 O3 92.6(3) . .
O4 Cu2 O3 92.6(3) 2 2
O4 Cu2 O3 87.4(3) . 2
O3 Cu2 O3 180.0 . 2
O4 Cu2 N3 86.1(3) 2 2
O4 Cu2 N3 93.9(3) . 2
O3 Cu2 N3 95.4(3) . 2
O3 Cu2 N3 84.6(3) 2 2
O4 Cu2 N3 93.9(3) 2 .
O4 Cu2 N3 86.1(3) . .
O3 Cu2 N3 84.6(3) . .
O3 Cu2 N3 95.4(3) 2 .
N3 Cu2 N3 180.0 2 .
O4 Cu2 C9 21.4(3) 2 2
O4 Cu2 C9 158.6(3) . 2
O3 Cu2 C9 108.6(3) . 2
O3 Cu2 C9 71.4(3) 2 2
N3 Cu2 C9 81.3(3) 2 2
N3 Cu2 C9 98.7(3) . 2
O4 Cu2 C9 158.6(3) 2 .
O4 Cu2 C9 21.4(3) . .
O3 Cu2 C9 71.4(3) . .
O3 Cu2 C9 108.6(3) 2 .
N3 Cu2 C9 98.7(3) 2 .
N3 Cu2 C9 81.3(3) . .
C9 Cu2 C9 180.0 2 .
O4 Cu2 C7 71.8(3) 2 2
O4 Cu2 C7 108.2(3) . 2
O3 Cu2 C7 158.6(3) . 2
O3 Cu2 C7 21.4(3) 2 2
N3 Cu2 C7 78.7(3) 2 2
N3 Cu2 C7 101.3(3) . 2
C9 Cu2 C7 50.4(3) 2 2
C9 Cu2 C7 129.6(3) . 2
O4 Cu2 C7 108.2(3) 2 .
O4 Cu2 C7 71.8(3) . .
O3 Cu2 C7 21.4(3) . .
O3 Cu2 C7 158.6(3) 2 .
N3 Cu2 C7 101.3(3) 2 .
N3 Cu2 C7 78.7(3) . .
C9 Cu2 C7 129.6(3) 2 .
C9 Cu2 C7 50.4(3) . .
C7 Cu2 C7 180.000(1) 2 .
O4 Cu2 C8 46.6(3) 2 2
O4 Cu2 C8 133.4(3) . 2
O3 Cu2 C8 133.4(3) . 2
O3 Cu2 C8 46.6(3) 2 2
N3 Cu2 C8 77.6(3) 2 2
N3 Cu2 C8 102.4(3) . 2
C9 Cu2 C8 25.2(3) 2 2
C9 Cu2 C8 154.8(3) . 2
C7 Cu2 C8 25.3(3) 2 2
C7 Cu2 C8 154.7(3) . 2
O4 Cu2 C8 133.4(3) 2 .
O4 Cu2 C8 46.6(3) . .
O3 Cu2 C8 46.6(3) . .
O3 Cu2 C8 133.4(3) 2 .
N3 Cu2 C8 102.4(3) 2 .
N3 Cu2 C8 77.6(3) . .
C9 Cu2 C8 154.8(3) 2 .
C9 Cu2 C8 25.2(3) . .
C7 Cu2 C8 154.7(3) 2 .
C7 Cu2 C8 25.3(3) . .
C8 Cu2 C8 179.999(1) 2 .
C7 O3 Cu2 123.2(7) . .
F7A C6 F8 81.5(19) . .
F7A C6 F7 115.3(15) . .
F8 C6 F7 111.9(14) . .
F7A C6 F9 23.5(13) . .
F8 C6 F9 104(2) . .
F7 C6 F9 99.8(14) . .
F7A C6 F8A 105.6(14) . .
F8 C6 F8A 24.1(15) . .
F7 C6 F8A 102.1(11) . .
F9 C6 F8A 127.9(17) . .
F7A C6 C7 114.1(15) . .
F8 C6 C7 116.6(14) . .
F7 C6 C7 113.6(10) . .
F9 C6 C7 109.1(12) . .
F8A C6 C7 104.2(11) . .
F8A F8 C6 96(3) . .
F8A F8 F7A 145(3) . .
C6 F8 F7A 48.4(15) . .
F7A F9 C6 55(2) . .
F9 F7A C6 102(3) . .
F9 F7A F8 148(3) . .
C6 F7A F8 50.1(18) . .
F8 F8A C6 59(3) . .
O3 C7 C8 128.0(10) . .
O3 C7 C6 113.7(9) . .
C8 C7 C6 118.3(10) . .
O3 C7 Cu2 35.4(5) . .
C8 C7 Cu2 93.1(7) . .
C6 C7 Cu2 148.3(8) . .
C9 C8 C7 121.8(10) . .
C9 C8 Cu2 60.5(6) . .
C7 C8 Cu2 61.6(6) . .
O4 C9 C8 128.5(10) . .
O4 C9 C10 112.3(9) . .
C8 C9 C10 119.1(9) . .
O4 C9 Cu2 34.2(4) . .
C8 C9 Cu2 94.3(6) . .
C10 C9 Cu2 146.4(7) . .
F12A C10 F12 115(6) . .
F12A C10 F11A 112(6) . .
F12 C10 F11A 91(5) . .
F12A C10 F11 10(8) . .
F12 C10 F11 107(6) . .
F11A C10 F11 120(5) . .
F12A C10 F10A 108(6) . .
F12 C10 F10A 16(7) . .
F11A C10 F10A 108(5) . .
F11 C10 F10A 99(6) . .
F12A C10 F10 94(6) . .
F12 C10 F10 106(5) . .
F11A C10 F10 19(5) . .
F11 C10 F10 103(5) . .
F10A C10 F10 122(5) . .
F12A C10 C9 111(5) . .
F12 C10 C9 117(3) . .
F11A C10 C9 109(4) . .
F11 C10 C9 112(5) . .
F10A C10 C9 109(3) . .
F10 C10 C9 112(4) . .
C9 O4 Cu2 124.4(7) . .
N1 O01 Cu1 122.8(6) . .
O01 N1 C03 124.2(8) . .
O01 N1 C01 121.9(8) . .
C03 N1 C01 111.9(8) . .
N1 C01 C011 111.5(8) . .
N1 C01 C012 106.0(8) . .
C011 C01 C012 110.1(9) . .
N1 C01 C02 100.0(8) . .
C011 C01 C02 115.3(9) . .
C012 C01 C02 113.1(9) . .
N2 C02 C022 109.4(8) . .
N2 C02 C021 105.6(8) . .
C022 C02 C021 111.3(9) . .
N2 C02 C01 100.0(8) . .
C022 C02 C01 115.5(9) . .
C021 C02 C01 113.8(9) . .
O02 N2 C03 125.7(9) . .
O02 N2 C02 122.2(8) . .
C03 N2 C02 111.7(8) . .
N1 C03 N2 107.8(8) . .
N1 C03 C04 127.0(9) . .
N2 C03 C04 125.2(9) . .
C06 C04 C05 104.3(8) . .
C06 C04 C03 127.4(8) . .
C05 C04 C03 128.2(9) . .
N3 C05 C04 111.1(9) . .
C05 N3 N4 105.2(8) . .
C05 N3 Cu2 121.9(6) . .
N4 N3 Cu2 132.7(6) . .
C06 N4 N3 112.0(7) . .
C06 N4 C041 126.9(7) . .
N3 N4 C041 121.0(8) . .
N4 C041 C042 113.4(9) . .
C041 C042 C043 113.3(12) . .
C044 C043 C042 115.4(14) . .
N4 C06 C04 107.3(5) . .
C7A C1A C2A 37.0 2_465 .
C7A C1A C5A 105.6 2_465 2_465
C2A C1A C5A 68.7 . 2_465
C7A C1A C6A 56.6 2_465 2_465
C2A C1A C6A 21.5 . 2_465
C5A C1A C6A 51.4 2_465 2_465
C6A C2A C7A 148.5 2_465 2_465
C6A C2A C3A 38.9 2_465 .
C7A C2A C3A 167.3 2_465 .
C6A C2A C1A 101.1 2_465 .
C7A C2A C1A 63.8 2_465 .
C3A C2A C1A 107.8 . .
C6A C2A C5A 50.9 2_465 2_465
C7A C2A C5A 125.2 2_465 2_465
C3A C2A C5A 46.7 . 2_465
C1A C2A C5A 61.5 . 2_465
C6A C3A C5A 75.9 2_465 2_465
C6A C3A C2A 22.6 2_465 .
C5A C3A C2A 79.8 2_465 .
C6A C3A C4A 101.2 2_465 .
C5A C3A C4A 40.7 2_465 .
C2A C3A C4A 114.8 . .
C6A C3A C4A 130.6 2_465 2_465
C5A C3A C4A 63.7 2_465 2_465
C2A C3A C4A 142.9 . 2_465
C4A C3A C4A 29.6 . 2_465
C4A C4A C5A 119.5 2_465 2_465
C4A C4A C3A 79.2 2_465 .
C5A C4A C3A 61.8 2_465 .
C4A C4A C5A 34.4 2_465 .
C5A C4A C5A 153.9 2_465 .
C3A C4A C5A 102.2 . .
C4A C4A C3A 71.2 2_465 2_465
C5A C4A C3A 134.6 2_465 2_465
C3A C4A C3A 150.4 . 2_465
C5A C4A C3A 51.8 . 2_465
C4A C4A C6A 110.6 2_465 2_465
C5A C4A C6A 46.9 2_465 2_465
C3A C4A C6A 31.5 . 2_465
C5A C4A C6A 128.5 . 2_465
C3A C4A C6A 177.0 2_465 2_465
C4A C5A C3A 77.5 2_465 2_465
C4A C5A C6A 104.1 2_465 .
C3A C5A C6A 43.4 2_465 .
C4A C5A C4A 26.1 2_465 .
C3A C5A C4A 64.5 2_465 .
C6A C5A C4A 103.3 . .
C4A C5A C1A 156.8 2_465 2_465
C3A C5A C1A 102.9 2_465 2_465
C6A C5A C1A 65.1 . 2_465
C4A C5A C1A 167.4 . 2_465
C4A C5A C2A 123.2 2_465 2_465
C3A C5A C2A 53.5 2_465 2_465
C6A C5A C2A 19.7 . 2_465
C4A C5A C2A 117.7 . 2_465
C1A C5A C2A 49.8 2_465 2_465
C2A C6A C3A 118.5 2_465 2_465
C2A C6A C5A 109.3 2_465 .
C3A C6A C5A 60.7 2_465 .
C2A C6A C7A 18.5 2_465 .
C3A C6A C7A 135.8 2_465 .
C5A C6A C7A 110.0 . .
C2A C6A C1A 57.4 2_465 2_465
C3A C6A C1A 116.4 2_465 2_465
C5A C6A C1A 63.5 . 2_465
C7A C6A C1A 49.0 . 2_465
C2A C6A C4A 137.3 2_465 2_465
C3A C6A C4A 47.3 2_465 2_465
C5A C6A C4A 29.0 . 2_465
C7A C6A C4A 138.9 . 2_465
C1A C6A C4A 90.8 2_465 2_465
C2A C7A C1A 79.2 2_465 2_465
C2A C7A C6A 13.0 2_465 .
C1A C7A C6A 74.4 2_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.958(7) .
Cu1 O1 1.958(7) 2_666
Cu1 O01 2.006(7) 2_666
Cu1 O01 2.006(7) .
Cu1 O2 2.280(7) 2_666
Cu1 O2 2.280(7) .
O1 C2 1.255(13) .
C1 F3 1.332(14) .
C1 F1 1.328(13) .
C1 F2 1.324(13) .
C1 C2 1.519(15) .
C2 C3 1.372(16) .
C3 C4 1.394(15) .
C4 O2 1.234(13) .
C4 C5 1.530(17) .
C5 F4A 1.22(4) .
C5 F6A 1.24(3) .
C5 F4 1.26(4) .
C5 F5 1.27(3) .
C5 F5A 1.32(3) .
C5 F6 1.35(2) .
F4 F6A 0.78(5) .
F4 F5A 1.39(6) .
F5 F4A 1.20(10) .
F5 F5A 1.20(5) .
F6 F4A 1.03(11) .
F6 F6A 1.49(5) .
Cu2 O4 1.932(7) 2
Cu2 O4 1.932(7) .
Cu2 O3 1.981(7) .
Cu2 O3 1.981(7) 2
Cu2 N3 2.478(8) 2
Cu2 N3 2.478(8) .
Cu2 C9 2.837(10) 2
Cu2 C9 2.837(10) .
Cu2 C7 2.863(10) 2
Cu2 C7 2.864(10) .
Cu2 C8 3.251(11) 2
Cu2 C8 3.251(10) .
O3 C7 1.250(13) .
C6 F7A 1.21(3) .
C6 F8 1.24(2) .
C6 F7 1.317(14) .
C6 F9 1.45(3) .
C6 F8A 1.43(2) .
C6 C7 1.526(16) .
F8 F8A 0.59(3) .
F8 F7A 1.60(4) .
F9 F7A 0.59(3) .
C7 C8 1.391(16) .
C8 C9 1.388(16) .
C9 O4 1.255(12) .
C9 C10 1.531(15) .
C10 F12A 1.28(9) .
C10 F12 1.30(7) .
C10 F11A 1.31(9) .
C10 F11 1.32(9) .
C10 F10A 1.36(8) .
C10 F10 1.35(8) .
O01 N1 1.314(11) .
N1 C03 1.338(13) .
N1 C01 1.495(13) .
C01 C011 1.520(14) .
C01 C012 1.523(15) .
C01 C02 1.548(15) .
C02 N2 1.502(13) .
C02 C022 1.512(15) .
C02 C021 1.524(15) .
N2 O02 1.270(11) .
N2 C03 1.360(13) .
C03 C04 1.425(14) .
C04 C06 1.389(10) .
C04 C05 1.412(14) .
C05 N3 1.317(13) .
N3 N4 1.368(12) .
N4 C06 1.326(8) .
N4 C041 1.464(13) .
C041 C042 1.509(18) .
C042 C043 1.525(19) .
C043 C044 1.44(2) .
C1A C7A 1.3827 2_465
C1A C2A 1.5136 .
C1A C5A 1.7408 2_465
C1A C6A 1.7640 2_465
C2A C6A 0.6600 2_465
C2A C7A 0.9275 2_465
C2A C3A 1.5074 .
C2A C5A 1.8460 2_465
C3A C6A 1.0764 2_465
C3A C5A 1.3658 2_465
C3A C4A 1.5125 .
C3A C4A 1.5691 2_465
C4A C4A 0.7879 2_465
C4A C5A 1.0107 2_465
C4A C5A 1.5578 .
C4A C3A 1.5692 2_465
C4A C6A 2.0193 2_465
C5A C4A 1.0107 2_465
C5A C3A 1.3658 2_465
C5A C6A 1.5192 .
C5A C1A 1.7408 2_465
C5A C2A 1.8460 2_465
C6A C2A 0.6600 2_465
C6A C3A 1.0763 2_465
C6A C7A 1.5298 .
C6A C1A 1.7640 2_465
C6A C4A 2.0193 2_465
C7A C2A 0.9276 2_465
C7A C1A 1.3827 2_465
