#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107472.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_4107472
loop_
_publ_author_name
'Sergey L. Veber'
'Matvey V. Fedin'
'Alexey I. Potapov'
'Ksenia Yu. Maryunina'
'Galina V. Romanenko'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
'Daniella Goldfarb'
'Elena G. Bagryanskaya'
_publ_section_title
;
 High-Field EPR Reveals the Strongly Temperature-Dependent Exchange
 Interaction in "Breathing" Crystals Cu(hfac)2LR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2444
_journal_page_last               2445
_journal_paper_doi               10.1021/ja710773u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_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                98.366(4)
_cell_angle_beta                 96.956(4)
_cell_angle_gamma                112.218(4)
_cell_formula_units_Z            2
_cell_length_a                   11.328(3)
_cell_length_b                   13.420(3)
_cell_length_c                   13.550(3)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.27
_cell_volume                     1851.4(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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14243
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             830
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          2.035
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                3249
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710773u-file001_5.cif
_cod_data_source_block           zzs
_cod_original_cell_volume        1851.6(8)
_cod_database_code               4107472
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 0.0582(3) Uani 1 2 d S
O1 O 0.3787(3) 0.4751(3) 0.3738(2) 0.0666(9) Uani 1 1 d .
C1 C 0.2160(8) 0.4838(7) 0.2586(5) 0.105(2) Uani 1 1 d .
F1 F 0.2963(6) 0.5258(6) 0.1980(3) 0.204(3) Uani 1 1 d .
F2 F 0.1339(6) 0.5252(5) 0.2437(3) 0.199(2) Uani 1 1 d .
F3 F 0.1698(6) 0.3857(4) 0.2155(3) 0.200(3) Uani 1 1 d .
C2 C 0.2905(5) 0.5090(4) 0.3655(3) 0.0691(14) Uani 1 1 d .
C3 C 0.2528(6) 0.5643(5) 0.4413(4) 0.0884(17) Uani 1 1 d .
H3A H 0.1857 0.5863 0.4241 0.093(18) Uiso 1 1 calc R
C4 C 0.3121(5) 0.5874(4) 0.5412(4) 0.0685(14) Uani 1 1 d .
C5 C 0.2649(8) 0.6500(7) 0.6218(5) 0.100(2) Uani 1 1 d .
F4 F 0.1949(15) 0.6968(13) 0.5833(10) 0.183(5) Uani 0.50 1 d P
F5 F 0.3714(10) 0.7466(11) 0.6771(8) 0.125(4) Uani 0.50 1 d P
F6 F 0.2255(13) 0.5980(10) 0.6861(10) 0.147(5) Uani 0.50 1 d P
F4A F 0.2762(17) 0.6293(17) 0.7083(9) 0.188(7) Uani 0.50 1 d P
F5A F 0.309(3) 0.7437(12) 0.6230(13) 0.232(11) Uani 0.50 1 d P
F6A F 0.1365(11) 0.6170(12) 0.5957(10) 0.154(5) Uani 0.50 1 d P
O2 O 0.4003(3) 0.5626(3) 0.5793(2) 0.0655(9) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 1.0000 0.0688(3) Uani 1 2 d S
O3 O 1.0340(3) 1.1397(3) 0.9553(2) 0.0716(9) Uani 1 1 d .
C6 C 1.0363(8) 1.3130(5) 0.9463(5) 0.0917(18) Uani 1 1 d .
F7 F 1.1586(15) 1.3437(11) 0.9317(13) 0.161(5) Uani 0.50 1 d P
F8 F 1.0339(12) 1.3949(7) 1.0067(7) 0.100(3) Uani 0.50 1 d P
F9 F 0.9760(19) 1.3056(14) 0.8623(10) 0.154(8) Uani 0.50 1 d P
F7A F 1.001(3) 1.2980(18) 0.8471(13) 0.164(7) Uani 0.50 1 d P
F8A F 1.1517(18) 1.3603(14) 0.9796(13) 0.201(10) Uani 0.50 1 d P
F9A F 0.9716(19) 1.3773(15) 0.9759(16) 0.215(8) Uani 0.50 1 d P
C7 C 0.9850(5) 1.2052(4) 0.9845(3) 0.0685(14) Uani 1 1 d .
C8 C 0.8896(5) 1.1896(5) 1.0433(4) 0.0776(15) Uani 1 1 d .
H8A H 0.8638 1.2465 1.0621 0.085(16) Uiso 1 1 calc R
C9 C 0.8325(5) 1.0922(5) 1.0744(3) 0.0685(14) Uani 1 1 d .
C10 C 0.7200(7) 1.0785(7) 1.1327(5) 0.0931(18) Uani 1 1 d .
F10 F 0.7477(11) 1.0781(14) 1.2279(9) 0.142(5) Uani 0.50 1 d P
F11 F 0.6222(13) 0.9803(12) 1.0981(12) 0.169(7) Uani 0.50 1 d P
F12 F 0.6713(11) 1.1496(12) 1.1343(11) 0.141(4) Uani 0.50 1 d P
F10A F 0.7347(18) 1.1748(14) 1.1791(18) 0.260(11) Uani 0.50 1 d P
F11A F 0.7283(15) 1.0243(13) 1.1999(12) 0.150(5) Uani 0.50 1 d P
F12A F 0.6162(13) 1.038(2) 1.0717(13) 0.198(11) Uani 0.50 1 d P
O4 O 0.8584(3) 1.0090(3) 1.0621(2) 0.0684(9) Uani 1 1 d .
O01 O 0.6007(3) 0.6841(3) 0.4835(2) 0.0700(9) Uani 1 1 d .
N1 N 0.7220(4) 0.7334(3) 0.4770(3) 0.0606(10) Uani 1 1 d .
C01 C 0.7632(5) 0.7481(4) 0.3782(3) 0.0676(13) Uani 1 1 d .
C02 C 0.6925(6) 0.6435(5) 0.2972(4) 0.0904(19) Uani 1 1 d .
H02A H 0.6018 0.6290 0.2823 0.094(19) Uiso 1 1 calc R
H02B H 0.7029 0.5830 0.3214 0.09(2) Uiso 1 1 calc R
H02C H 0.7280 0.6524 0.2366 0.079(15) Uiso 1 1 calc R
C03 C 0.7283(6) 0.8408(5) 0.3476(5) 0.0933(18) Uani 1 1 d .
H03A H 0.6357 0.8146 0.3278 0.12(2) Uiso 1 1 calc R
H03B H 0.7685 0.8637 0.2917 0.13(2) Uiso 1 1 calc R
H03C H 0.7589 0.9020 0.4043 0.102(19) Uiso 1 1 calc R
C04 C 0.9129(5) 0.7843(4) 0.4094(3) 0.0693(14) Uani 1 1 d .
C05 C 0.9541(6) 0.6891(5) 0.4041(4) 0.0907(18) Uani 1 1 d .
H05A H 1.0467 0.7168 0.4254 0.094(19) Uiso 1 1 calc R
H05B H 0.9294 0.6475 0.3355 0.13(2) Uiso 1 1 calc R
H05C H 0.9124 0.6425 0.4480 0.13(2) Uiso 1 1 calc R
C06 C 0.9969(6) 0.8716(5) 0.3594(4) 0.0887(18) Uani 1 1 d .
H06A H 1.0868 0.8886 0.3843 0.11(2) Uiso 1 1 calc R
H06B H 0.9806 0.9368 0.3751 0.083(16) Uiso 1 1 calc R
H06C H 0.9767 0.8450 0.2871 0.107(19) Uiso 1 1 calc R
N2 N 0.9318(4) 0.8314(3) 0.5205(3) 0.0649(11) Uani 1 1 d .
O02 O 1.0434(3) 0.8873(3) 0.5751(3) 0.0851(11) Uani 1 1 d .
C07 C 0.8197(4) 0.7937(4) 0.5561(3) 0.0554(12) Uani 1 1 d .
C08 C 0.8071(4) 0.8163(4) 0.6613(3) 0.0572(12) Uani 1 1 d .
C09 C 0.9043(5) 0.8821(4) 0.7456(3) 0.0647(13) Uani 1 1 d .
H09A H 0.9917 0.9175 0.7430 0.079(16) Uiso 1 1 calc R
N4 N 0.7273(4) 0.8240(3) 0.8002(3) 0.0758(12) Uani 1 1 d .
N3 N 0.8560(4) 0.8873(3) 0.8297(3) 0.0683(11) Uani 1 1 d .
C041 C 0.6416(6) 0.8079(6) 0.8744(5) 0.103(2) Uani 1 1 d .
H04A H 0.6924 0.8519 0.9403 0.15(3) Uiso 1 1 calc R
H04B H 0.5762 0.8354 0.8552 0.19(4) Uiso 1 1 calc R
C042 C 0.5776(10) 0.6969(8) 0.8844(7) 0.142(3) Uani 1 1 d .
H04C H 0.6425 0.6695 0.9054 0.19(4) Uiso 1 1 calc R
H04D H 0.5275 0.6523 0.8186 0.61(17) Uiso 1 1 calc R
C043 C 0.4854(13) 0.6835(11) 0.9626(9) 0.187(5) Uani 1 1 d .
C045 C 0.403(3) 0.602(2) 0.9670(19) 0.234(14) Uani 0.50 1 d P
C044 C 0.524(3) 0.694(3) 1.0421(15) 0.211(12) Uani 0.50 1 d P
C010 C 0.6949(5) 0.7799(4) 0.7012(4) 0.0713(15) Uani 1 1 d .
H01A H 0.6121 0.7333 0.6653 0.047(11) Uiso 1 1 calc R
C1S C 0.640(3) 1.084(2) 0.7713(18) 0.43(2) Uani 1 1 d D
H1SA H 0.6588 1.1269 0.8386 0.27(7) Uiso 1 1 calc R
H1SB H 0.7033 1.0523 0.7653 0.26(7) Uiso 1 1 calc R
H1SC H 0.5550 1.0256 0.7587 0.45(14) Uiso 1 1 calc R
C2S C 0.646(3) 1.1552(18) 0.695(2) 0.72(5) Uani 1 1 d D
H2SA H 0.7338 1.2018 0.6894 2.0(12) Uiso 1 1 calc R
H2SB H 0.5923 1.1963 0.7013 0.7(2) Uiso 1 1 calc R
C3S C 0.585(3) 1.048(2) 0.6175(19) 0.75(4) Uani 1 1 d D
H3SA H 0.6559 1.0596 0.5811 0.34(9) Uiso 1 1 calc R
H3SB H 0.5950 1.0004 0.6619 0.15(3) Uiso 1 1 calc R
C4S C 0.479(3) 0.9610(19) 0.5354(17) 0.89(3) Uani 1 1 d D
H4SA H 0.4914 0.8936 0.5178 0.27(5) Uiso 1 1 calc R
H4SB H 0.3913 0.9459 0.5474 0.52(14) Uiso 1 1 calc R
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 O2 89.04(13) . 2_666
O1 Cu1 O2 90.96(13) 2_666 2_666
O1 Cu1 O2 90.96(13) . .
O1 Cu1 O2 89.04(13) 2_666 .
O2 Cu1 O2 180.00(12) 2_666 .
O1 Cu1 O01 87.28(12) . .
O1 Cu1 O01 92.72(12) 2_666 .
O2 Cu1 O01 98.72(12) 2_666 .
O2 Cu1 O01 81.28(12) . .
O1 Cu1 O01 92.72(12) . 2_666
O1 Cu1 O01 87.28(12) 2_666 2_666
O2 Cu1 O01 81.28(12) 2_666 2_666
O2 Cu1 O01 98.72(12) . 2_666
O01 Cu1 O01 179.998(1) . 2_666
C2 O1 Cu1 125.2(3) . .
F3 C1 F2 110.7(7) . .
F3 C1 F1 99.5(6) . .
F2 C1 F1 102.0(7) . .
F3 C1 C2 115.1(6) . .
F2 C1 C2 117.2(6) . .
F1 C1 C2 110.0(6) . .
O1 C2 C3 128.2(5) . .
O1 C2 C1 114.3(5) . .
C3 C2 C1 117.4(5) . .
O1 C2 Cu1 34.0(2) . .
C3 C2 Cu1 94.3(3) . .
C1 C2 Cu1 148.2(4) . .
C4 C3 C2 121.5(5) . .
O2 C4 C3 128.8(5) . .
O2 C4 C5 112.7(5) . .
C3 C4 C5 118.5(5) . .
O2 C4 Cu1 34.6(2) . .
C3 C4 Cu1 94.5(3) . .
C5 C4 Cu1 146.7(4) . .
F5A C5 F6 132.3(11) . .
F5A C5 F4A 112.8(14) . .
F6 C5 F4A 27.2(11) . .
F5A C5 F4 58.9(14) . .
F6 C5 F4 117.2(12) . .
F4A C5 F4 128.8(11) . .
F5A C5 F6A 105.7(16) . .
F6 C5 F6A 77.7(10) . .
F4A C5 F6A 101.6(12) . .
F4 C5 F6A 48.3(9) . .
F5A C5 F5 41.4(14) . .
F6 C5 F5 104.3(10) . .
F4A C5 F5 78.1(10) . .
F4 C5 F5 98.0(11) . .
F6A C5 F5 136.8(10) . .
F5A C5 C4 110.9(11) . .
F6 C5 C4 112.6(9) . .
F4A C5 C4 115.8(9) . .
F4 C5 C4 113.5(8) . .
F6A C5 C4 109.0(7) . .
F5 C5 C4 109.5(7) . .
F6A F4 F5A 121.1(19) . .
F6A F4 C5 68.0(12) . .
F5A F4 C5 55.2(10) . .
F5A F5 C5 54.5(12) . .
F5A F5 F4A 95.3(16) . .
C5 F5 F4A 46.4(6) . .
F4A F6 C5 79(2) . .
F4A F6 F6A 126(3) . .
C5 F6 F6A 54.4(8) . .
F6 F4A C5 74(2) . .
F6 F4A F5 127(3) . .
C5 F4A F5 55.5(9) . .
F5 F5A C5 84(2) . .
F5 F5A F4 143(2) . .
C5 F5A F4 65.9(13) . .
F4 F6A C5 63.7(11) . .
F4 F6A F6 104.4(13) . .
C5 F6A F6 47.9(6) . .
C4 O2 Cu1 124.3(3) . .
O4 Cu2 O4 179.999(1) 2_777 .
O4 Cu2 O3 92.39(14) 2_777 2_777
O4 Cu2 O3 87.61(14) . 2_777
O4 Cu2 O3 87.61(14) 2_777 .
O4 Cu2 O3 92.39(14) . .
O3 Cu2 O3 180.0(2) 2_777 .
O4 Cu2 N3 85.27(13) 2_777 .
O4 Cu2 N3 94.73(13) . .
O3 Cu2 N3 87.66(14) 2_777 .
O3 Cu2 N3 92.34(13) . .
O4 Cu2 N3 94.73(13) 2_777 2_777
O4 Cu2 N3 85.27(13) . 2_777
O3 Cu2 N3 92.34(13) 2_777 2_777
O3 Cu2 N3 87.66(14) . 2_777
N3 Cu2 N3 179.998(1) . 2_777
C7 O3 Cu2 123.9(3) . .
F9 C6 F8A 128.8(14) . .
F9 C6 F8 107.9(12) . .
F8A C6 F8 81.9(12) . .
F9 C6 F7 102.9(14) . .
F8A C6 F7 30.3(12) . .
F8 C6 F7 106.0(10) . .
F9 C6 F7A 18(2) . .
F8A C6 F7A 115.5(16) . .
F8 C6 F7A 121.2(13) . .
F7 C6 F7A 87.1(13) . .
F9 C6 F9A 82.0(14) . .
F8A C6 F9A 111.1(14) . .
F8 C6 F9A 30.7(10) . .
F7 C6 F9A 129.2(11) . .
F7A C6 F9A 98.5(15) . .
F9 C6 C7 112.3(10) . .
F8A C6 C7 108.6(10) . .
F8 C6 C7 113.2(7) . .
F7 C6 C7 113.8(8) . .
F7A C6 C7 112.4(11) . .
F9A C6 C7 110.3(10) . .
F8A F7 C6 64(2) . .
F9A F8 C6 81.9(19) . .
F9A F8 F8A 126(2) . .
C6 F8 F8A 47.1(7) . .
C6 F9 F9A 52.8(9) . .
F7 F8A C6 85(2) . .
F7 F8A F8 124(3) . .
C6 F8A F8 51.0(10) . .
F8 F9A C6 67.4(19) . .
F8 F9A F9 106(2) . .
C6 F9A F9 45.2(9) . .
O3 C7 C8 127.7(5) . .
O3 C7 C6 113.9(5) . .
C8 C7 C6 118.3(5) . .
O3 C7 Cu2 34.8(2) . .
C8 C7 Cu2 93.1(3) . .
C6 C7 Cu2 148.5(4) . .
C9 C8 C7 121.7(5) . .
C9 C8 Cu2 60.5(3) . .
C7 C8 Cu2 61.6(3) . .
O4 C9 C8 128.9(5) . .
O4 C9 C10 112.8(5) . .
C8 C9 C10 118.4(5) . .
O4 C9 Cu2 34.4(2) . .
C8 C9 Cu2 94.6(3) . .
C10 C9 Cu2 147.0(5) . .
F12A C10 F11A 114.9(14) . .
F12A C10 F12 71.6(12) . .
F11A C10 F12 127.6(10) . .
F12A C10 F10A 108.1(16) . .
F11A C10 F10A 107.2(14) . .
F12 C10 F10A 36.7(13) . .
F12A C10 F10 131.7(12) . .
F11A C10 F10 31.9(10) . .
F12 C10 F10 102.7(11) . .
F10A C10 F10 75.8(13) . .
F12A C10 F11 42.1(13) . .
F11A C10 F11 75.5(11) . .
F12 C10 F11 106.9(11) . .
F10A C10 F11 136.9(11) . .
F10 C10 F11 101.9(12) . .
F12A C10 C9 109.2(9) . .
F11A C10 C9 108.8(8) . .
F12 C10 C9 117.7(8) . .
F10A C10 C9 108.4(9) . .
F10 C10 C9 115.0(8) . .
F11 C10 C9 111.2(8) . .
F11A F10 C10 71.7(19) . .
F11A F10 F10A 123(3) . .
C10 F10 F10A 52.1(9) . .
F12A F11 C10 63.1(15) . .
F12A F11 F11A 111(2) . .
C10 F11 F11A 50.2(8) . .
F10A F12 C10 73.3(18) . .
F10A F12 F12A 126(2) . .
C10 F12 F12A 53.0(8) . .
F12 F10A C10 70.1(16) . .
F12 F10A F10 109(2) . .
C10 F10A F10 52.1(9) . .
F10 F11A C10 76(2) . .
F10 F11A F11 121(3) . .
C10 F11A F11 54.3(9) . .
F11 F12A C10 74.9(15) . .
F11 F12A F12 121(2) . .
C10 F12A F12 55.4(10) . .
C9 O4 Cu2 124.2(3) . .
N1 O01 Cu1 124.9(3) . .
O01 N1 C07 125.0(4) . .
O01 N1 C01 122.2(4) . .
C07 N1 C01 111.7(4) . .
N1 C01 C02 111.2(4) . .
N1 C01 C03 106.2(4) . .
C02 C01 C03 109.7(5) . .
N1 C01 C04 101.0(4) . .
C02 C01 C04 115.7(5) . .
C03 C01 C04 112.3(4) . .
N2 C04 C06 109.2(4) . .
N2 C04 C05 105.9(4) . .
C06 C04 C05 111.0(5) . .
N2 C04 C01 99.8(4) . .
C06 C04 C01 116.1(5) . .
C05 C04 C01 113.7(5) . .
O02 N2 C07 125.0(4) . .
O02 N2 C04 122.2(4) . .
C07 N2 C04 112.1(4) . .
N1 C07 N2 108.4(4) . .
N1 C07 C08 125.9(4) . .
N2 C07 C08 125.7(4) . .
C010 C08 C09 104.0(4) . .
C010 C08 C07 127.7(4) . .
C09 C08 C07 128.3(4) . .
N3 C09 C08 111.5(4) . .
C010 N4 N3 112.0(4) . .
C010 N4 C041 127.3(5) . .
N3 N4 C041 120.6(4) . .
C09 N3 N4 105.0(4) . .
C09 N3 Cu2 121.5(3) . .
N4 N3 Cu2 133.4(3) . .
C042 C041 N4 115.0(6) . .
C041 C042 C043 113.2(8) . .
C044 C043 C045 88.8(18) . .
C044 C043 C042 120(2) . .
C045 C043 C042 125.1(17) . .
C043 C045 C044 43.8(12) . .
C043 C044 C045 47.4(13) . .
N4 C010 C08 107.4(4) . .
C1S C2S C3S 85.0(16) . .
C4S C3S C2S 155(3) . .
C4S C4S C3S 87(2) 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.960(3) .
Cu1 O1 1.960(3) 2_666
Cu1 O2 1.971(3) 2_666
Cu1 O2 1.971(3) .
Cu1 O01 2.355(3) .
Cu1 O01 2.355(3) 2_666
O1 C2 1.245(6) .
C1 F3 1.236(8) .
C1 F2 1.263(8) .
C1 F1 1.322(8) .
C1 C2 1.507(7) .
C2 C3 1.382(7) .
C3 C4 1.371(7) .
C4 O2 1.245(6) .
C4 C5 1.549(8) .
C5 F5A 1.161(16) .
C5 F6 1.218(13) .
C5 F4A 1.247(15) .
C5 F4 1.291(14) .
C5 F6A 1.335(12) .
C5 F5 1.418(13) .
F4 F6A 1.08(2) .
F4 F5A 1.21(3) .
F5 F5A 0.94(3) .
F5 F4A 1.69(2) .
F6 F4A 0.58(2) .
F6 F6A 1.604(18) .
Cu2 O4 1.933(3) 2_777
Cu2 O4 1.933(3) .
Cu2 O3 1.967(3) 2_777
Cu2 O3 1.967(3) .
Cu2 N3 2.546(4) .
Cu2 N3 2.546(4) 2_777
O3 C7 1.249(6) .
C6 F9 1.224(15) .
C6 F8A 1.209(17) .
C6 F8 1.282(12) .
C6 F7 1.337(16) .
C6 F7A 1.317(19) .
C6 F9A 1.375(18) .
C6 C7 1.535(8) .
F7 F8A 0.68(3) .
F8 F9A 0.71(2) .
F8 F8A 1.63(3) .
F9 F9A 1.71(3) .
C7 C8 1.390(7) .
C8 C9 1.376(7) .
C9 O4 1.251(6) .
C9 C10 1.547(8) .
C10 F12A 1.230(15) .
C10 F11A 1.261(15) .
C10 F12 1.269(13) .
C10 F10A 1.292(16) .
C10 F10 1.291(15) .
C10 F11 1.332(15) .
F10 F11A 0.70(2) .
F10 F10A 1.59(3) .
F11 F12A 0.92(3) .
F11 F11A 1.59(2) .
F12 F10A 0.81(3) .
F12 F12A 1.46(2) .
O01 N1 1.301(4) .
N1 C07 1.346(5) .
N1 C01 1.487(6) .
C01 C02 1.518(7) .
C01 C03 1.536(7) .
C01 C04 1.560(7) .
C04 N2 1.501(6) .
C04 C06 1.510(7) .
C04 C05 1.512(7) .
N2 O02 1.267(5) .
N2 C07 1.355(6) .
C07 C08 1.449(6) .
C08 C010 1.386(6) .
C08 C09 1.401(6) .
C09 N3 1.326(6) .
N4 C010 1.331(6) .
N4 N3 1.353(5) .
N4 C041 1.464(6) .
C041 C042 1.425(10) .
C042 C043 1.558(11) .
C043 C044 1.08(2) .
C043 C045 1.15(2) .
C045 C044 1.56(3) .
C1S C2S 1.500(18) .
C2S C3S 1.509(19) .
C3S C4S 1.513(19) .
C4S C4S 1.506(19) 2_676
