#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201197.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_7201197
loop_
_publ_author_name
'Fedin, Matvey V.'
'Veber, Sergey L.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
'Sagdeev, Renad Z.'
'Klihm, Gudrun'
'Reijerse, Edward'
'Lubitz, Wolfgang'
'Bagryanskaya, Elena G.'
_publ_section_title
;
 Dynamic mixing processes in spin triads of “breathing
 crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122
 and 244 GHz
;
_journal_issue                   31
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6654
_journal_page_last               6663
_journal_paper_doi               10.1039/b906007c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C28 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_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                99.494(3)
_cell_angle_beta                 103.534(3)
_cell_angle_gamma                104.780(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2433(18)
_cell_length_b                   13.051(2)
_cell_length_c                   13.874(3)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.26
_cell_volume                     1693.1(5)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16735
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0495
_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)+(0.0514P)²+0.6938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5650
_reflns_number_total             6885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B906007C.txt
_cod_data_source_block           oX180
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1693.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201197
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 0.0000 0.5000 0.02713(13) Uani 1 2 d S . .
O1 O 0.3373(2) -0.14981(18) 0.46009(15) 0.0464(5) Uani 1 1 d . . .
C1 C 0.1377(4) -0.2807(3) 0.4629(3) 0.0563(9) Uani 1 1 d . . .
F1 F 0.0691(3) -0.3109(2) 0.36415(19) 0.1071(10) Uani 1 1 d . . .
F2 F 0.2111(3) -0.34797(18) 0.4824(2) 0.0933(9) Uani 1 1 d . . .
F3 F 0.0405(3) -0.29892(17) 0.5114(2) 0.0784(7) Uani 1 1 d . . .
C2 C 0.2314(3) -0.1631(3) 0.4911(2) 0.0410(7) Uani 1 1 d . . .
C3 C 0.1886(3) -0.0835(2) 0.5441(2) 0.0413(7) Uani 1 1 d . . .
H3A H 0.1084 -0.1057 0.5677 0.050 Uiso 1 1 calc R . .
C4 C 0.2585(3) 0.0261(2) 0.5633(2) 0.0371(6) Uani 1 1 d . . .
C5 C 0.2032(3) 0.1069(3) 0.6202(3) 0.0451(7) Uani 1 1 d . . .
F4 F 0.1830(2) 0.18130(17) 0.56898(18) 0.0656(6) Uani 1 1 d . . .
F5 F 0.0821(2) 0.06245(17) 0.63786(19) 0.0705(6) Uani 1 1 d . . .
F6 F 0.2952(2) 0.15949(18) 0.71048(16) 0.0691(6) Uani 1 1 d . . .
O2 O 0.3667(2) 0.07222(16) 0.53969(16) 0.0403(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.03105(13) Uani 1 2 d S . .
O3 O 0.0301(2) -0.42726(15) -0.11154(15) 0.0380(5) Uani 1 1 d . . .
C6 C 0.1011(5) -0.3891(3) -0.2532(3) 0.0567(9) Uani 1 1 d . . .
F7 F 0.1370(12) -0.4376(10) -0.3278(8) 0.095(4) Uani 0.50 1 d P . .
F8 F -0.0349(12) -0.4013(12) -0.3025(11) 0.084(4) Uani 0.50 1 d P . .
F9 F 0.1600(19) -0.2862(11) -0.2245(16) 0.112(6) Uani 0.50 1 d P . .
F7A F -0.0178(14) -0.4246(11) -0.3161(11) 0.129(6) Uani 0.50 1 d P . .
F8A F 0.1231(19) -0.2860(10) -0.2201(15) 0.098(5) Uani 0.50 1 d P . .
F9A F 0.2066(13) -0.3890(11) -0.2943(11) 0.120(5) Uani 0.50 1 d P . .
C7 C 0.1084(3) -0.4453(2) -0.1639(2) 0.0401(7) Uani 1 1 d . . .
C8 C 0.1996(3) -0.5079(3) -0.1514(3) 0.0464(8) Uani 1 1 d . . .
H8A H 0.2534 -0.5148 -0.1981 0.056 Uiso 1 1 calc R . .
C9 C 0.2138(3) -0.5605(2) -0.0723(2) 0.0368(6) Uani 1 1 d . . .
C10 C 0.3119(4) -0.6321(3) -0.0657(3) 0.0474(8) Uani 1 1 d . . .
F10 F 0.3929(2) -0.62054(19) -0.12693(19) 0.0740(7) Uani 1 1 d . . .
F11 F 0.2375(2) -0.73531(15) -0.08792(19) 0.0702(6) Uani 1 1 d . . .
F12 F 0.3963(2) -0.6099(2) 0.02882(18) 0.0741(6) Uani 1 1 d . . .
O4 O 0.1541(2) -0.56115(15) -0.00371(15) 0.0351(4) Uani 1 1 d . . .
O01 O 0.4652(2) 0.01784(16) 0.34653(16) 0.0409(5) Uani 1 1 d . . .
N1 N 0.3552(2) 0.03459(18) 0.2895(2) 0.0372(5) Uani 1 1 d . . .
C01 C 0.3560(3) 0.1472(2) 0.2773(2) 0.0399(7) Uani 1 1 d . . .
C02 C 0.4088(4) 0.2274(2) 0.3806(2) 0.0449(7) Uani 1 1 d . . .
H02A H 0.5083 0.2354 0.4117 0.067 Uiso 1 1 calc R . .
H02B H 0.3532 0.2004 0.4249 0.067 Uiso 1 1 calc R . .
H02C H 0.3991 0.2984 0.3720 0.067 Uiso 1 1 calc R . .
C03 C 0.4558(4) 0.1774(3) 0.2136(3) 0.0582(9) Uani 1 1 d . . .
H03A H 0.5529 0.1895 0.2543 0.087 Uiso 1 1 calc R . .
H03B H 0.4479 0.2442 0.1927 0.087 Uiso 1 1 calc R . .
H03C H 0.4310 0.1179 0.1529 0.087 Uiso 1 1 calc R . .
C04 C 0.1976(3) 0.1243(2) 0.2210(2) 0.0436(7) Uani 1 1 d . . .
C05 C 0.1077(4) 0.1358(3) 0.2925(3) 0.0531(8) Uani 1 1 d . . .
H05A H 0.0099 0.1220 0.2524 0.080 Uiso 1 1 calc R . .
H05B H 0.1436 0.2099 0.3364 0.080 Uiso 1 1 calc R . .
H05C H 0.1116 0.0829 0.3349 0.080 Uiso 1 1 calc R . .
C06 C 0.1666(4) 0.1851(3) 0.1376(3) 0.0615(10) Uani 1 1 d . . .
H06A H 0.0644 0.1652 0.1070 0.092 Uiso 1 1 calc R . .
H06B H 0.2108 0.1652 0.0849 0.092 Uiso 1 1 calc R . .
H06C H 0.2047 0.2639 0.1673 0.092 Uiso 1 1 calc R . .
N2 N 0.1571(3) 0.00490(19) 0.1733(2) 0.0449(6) Uani 1 1 d . . .
O02 O 0.0408(3) -0.04591(18) 0.1051(2) 0.0632(7) Uani 1 1 d . . .
C07 C 0.2486(3) -0.0422(2) 0.2215(2) 0.0376(6) Uani 1 1 d . . .
C08 C 0.2309(3) -0.1577(2) 0.1980(2) 0.0359(6) Uani 1 1 d . . .
C09 C 0.1213(3) -0.2409(2) 0.1248(2) 0.0404(7) Uani 1 1 d . . .
H09A H 0.0422 -0.2299 0.0811 0.049 Uiso 1 1 calc R . .
N3 N 0.1418(3) -0.33707(18) 0.12419(19) 0.0397(6) Uani 1 1 d . . .
N4 N 0.2657(3) -0.31622(18) 0.19832(18) 0.0370(5) Uani 1 1 d . . .
C041 C 0.3147(4) -0.4078(2) 0.2211(3) 0.0543(9) Uani 1 1 d . . .
H04A H 0.3340 -0.4440 0.1598 0.065 Uiso 1 1 calc R . .
H04B H 0.2377 -0.4614 0.2347 0.065 Uiso 1 1 calc R . .
C042 C 0.4423(3) -0.3787(2) 0.3086(2) 0.0433(7) Uani 1 1 d . . .
H04C H 0.4242 -0.3426 0.3705 0.052 Uiso 1 1 calc R . .
H04D H 0.5208 -0.3264 0.2952 0.052 Uiso 1 1 calc R . .
C043 C 0.4848(4) -0.4787(3) 0.3274(3) 0.0529(8) Uani 1 1 d . . .
H04E H 0.4091 -0.5275 0.3467 0.063 Uiso 1 1 calc R . .
H04F H 0.4921 -0.5188 0.2627 0.063 Uiso 1 1 calc R . .
C044 C 0.6215(4) -0.4546(3) 0.4087(3) 0.0648(10) Uani 1 1 d . . .
H04G H 0.6412 -0.5230 0.4157 0.097 Uiso 1 1 calc R . .
H04H H 0.6147 -0.4171 0.4737 0.097 Uiso 1 1 calc R . .
H04I H 0.6979 -0.4078 0.3897 0.097 Uiso 1 1 calc R . .
C010 C 0.3222(3) -0.2101(2) 0.2435(2) 0.0361(6) Uani 1 1 d . . .
H01A H 0.4083 -0.1768 0.2966 0.043 Uiso 1 1 calc R . .
C1A C 0.4478(12) -0.1738(8) 0.0397(8) 0.075(3) Uani 0.50 1 d PD . 1
H1AA H 0.3502 -0.2192 0.0238 0.113 Uiso 0.50 1 d PR . 1
H1AB H 0.4980 -0.2108 0.0020 0.113 Uiso 0.50 1 d PR . 1
H1AC H 0.4936 -0.1594 0.1126 0.113 Uiso 0.50 1 d PR . 1
C2A C 0.4565(11) -0.0685(13) 0.0104(18) 0.053(3) Uani 0.50 1 d PD . 1
C3A C 0.3301(11) -0.0541(8) -0.0425(7) 0.066(2) Uani 0.50 1 d PD . 1
H3AA H 0.2397 -0.1088 -0.0543 0.079 Uiso 0.50 1 d PR . 1
C4A C 0.3289(12) 0.0392(8) -0.0783(11) 0.069(4) Uani 0.50 1 d PD . 1
H4AA H 0.2404 0.0503 -0.1115 0.083 Uiso 0.50 1 d PR . 1
C5A C 0.4578(9) 0.1169(8) -0.0624(6) 0.065(2) Uani 0.50 1 d PD . 1
H5AA H 0.4604 0.1803 -0.0904 0.078 Uiso 0.50 1 d PR . 1
C6A C 0.5822(13) 0.1046(14) -0.0088(18) 0.065(4) Uani 0.50 1 d PD . 1
H6AA H 0.6715 0.1613 0.0045 0.078 Uiso 0.50 1 d PR . 1
C7A C 0.5806(9) 0.0111(7) 0.0285(6) 0.0537(19) Uani 0.50 1 d PD . 1
C8A C 0.7198(12) 0.0083(11) 0.0900(14) 0.082(4) Uani 0.50 1 d PD . 1
H8AA H 0.7988 0.0704 0.0939 0.123 Uiso 0.50 1 d PR . 1
H8AB H 0.7165 0.0033 0.1587 0.123 Uiso 0.50 1 d PR . 1
H8AC H 0.7322 -0.0574 0.0553 0.123 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
_geom_angle_publ_flag
O2 Cu1 O2 180.0 . 2_656 ?
O2 Cu1 O1 92.03(8) . 2_656 ?
O2 Cu1 O1 87.97(8) 2_656 2_656 ?
O2 Cu1 O1 87.97(8) . . ?
O2 Cu1 O1 92.03(8) 2_656 . ?
O1 Cu1 O1 180.0 2_656 . ?
O2 Cu1 O01 98.50(8) . . ?
O2 Cu1 O01 81.50(8) 2_656 . ?
O1 Cu1 O01 86.16(7) 2_656 . ?
O1 Cu1 O01 93.84(7) . . ?
O2 Cu1 O01 81.50(8) . 2_656 ?
O2 Cu1 O01 98.50(8) 2_656 2_656 ?
O1 Cu1 O01 93.84(7) 2_656 2_656 ?
O1 Cu1 O01 86.15(7) . 2_656 ?
O01 Cu1 O01 180.0 . 2_656 ?
C2 O1 Cu1 123.5(2) . . ?
F2 C1 F3 106.1(3) . . ?
F2 C1 F1 107.7(3) . . ?
F3 C1 F1 106.3(3) . . ?
F2 C1 C2 111.8(3) . . ?
F3 C1 C2 114.3(3) . . ?
F1 C1 C2 110.3(3) . . ?
O1 C2 C3 127.7(3) . . ?
O1 C2 C1 114.0(3) . . ?
C3 C2 C1 118.2(3) . . ?
C4 C3 C2 122.3(3) . . ?
O2 C4 C3 128.8(3) . . ?
O2 C4 C5 112.5(3) . . ?
C3 C4 C5 118.6(3) . . ?
F4 C5 F5 106.8(3) . . ?
F4 C5 F6 107.2(3) . . ?
F5 C5 F6 106.6(3) . . ?
F4 C5 C4 110.9(3) . . ?
F5 C5 C4 114.3(3) . . ?
F6 C5 C4 110.6(3) . . ?
C4 O2 Cu1 125.18(19) . . ?
O4 Cu2 O4 180.0 . 2_545 ?
O4 Cu2 O3 88.05(8) . 2_545 ?
O4 Cu2 O3 91.95(8) 2_545 2_545 ?
O4 Cu2 O3 91.95(8) . . ?
O4 Cu2 O3 88.05(8) 2_545 . ?
O3 Cu2 O3 180.0 2_545 . ?
O4 Cu2 N3 84.71(8) . 2_545 ?
O4 Cu2 N3 95.29(8) 2_545 2_545 ?
O3 Cu2 N3 90.53(8) 2_545 2_545 ?
O3 Cu2 N3 89.47(8) . 2_545 ?
O4 Cu2 N3 95.29(8) . . ?
O4 Cu2 N3 84.71(8) 2_545 . ?
O3 Cu2 N3 89.47(8) 2_545 . ?
O3 Cu2 N3 90.53(8) . . ?
N3 Cu2 N3 180.0 2_545 . ?
C7 O3 Cu2 123.70(18) . . ?
F7A C6 F9 118.5(11) . . ?
F7A C6 F8A 106.2(11) . . ?
F9 C6 F8A 17.8(15) . . ?
F7A C6 F7 82.6(10) . . ?
F9 C6 F7 114.5(11) . . ?
F8A C6 F7 128.4(10) . . ?
F7A C6 F9A 114.1(10) . . ?
F9 C6 F9A 84.5(11) . . ?
F8A C6 F9A 101.6(10) . . ?
F7 C6 F9A 35.5(8) . . ?
F7A C6 F8 18.3(11) . . ?
F9 C6 F8 104.6(10) . . ?
F8A C6 F8 90.1(10) . . ?
F7 C6 F8 99.5(8) . . ?
F9A C6 F8 127.4(8) . . ?
F7A C6 C7 111.4(7) . . ?
F9 C6 C7 113.1(10) . . ?
F8A C6 C7 110.0(9) . . ?
F7 C6 C7 113.5(6) . . ?
F9A C6 C7 112.9(7) . . ?
F8 C6 C7 110.4(6) . . ?
F9A F7 C6 74.7(16) . . ?
F9A F7 F7A 117(2) . . ?
C6 F7 F7A 47.2(6) . . ?
C6 F9 F9A 49.2(7) . . ?
C6 F7A F7 50.1(7) . . ?
F7 F9A C6 69.8(13) . . ?
F7 F9A F9 109.9(19) . . ?
C6 F9A F9 46.3(7) . . ?
O3 C7 C8 128.6(3) . . ?
O3 C7 C6 113.9(3) . . ?
C8 C7 C6 117.5(3) . . ?
C9 C8 C7 121.3(3) . . ?
O4 C9 C8 129.0(3) . . ?
O4 C9 C10 112.4(3) . . ?
C8 C9 C10 118.5(3) . . ?
F11 C10 F10 107.9(3) . . ?
F11 C10 F12 106.6(3) . . ?
F10 C10 F12 107.3(3) . . ?
F11 C10 C9 110.1(3) . . ?
F10 C10 C9 114.0(3) . . ?
F12 C10 C9 110.7(3) . . ?
C9 O4 Cu2 124.17(18) . . ?
N1 O01 Cu1 127.60(17) . . ?
O01 N1 C07 124.8(2) . . ?
O01 N1 C01 121.3(2) . . ?
C07 N1 C01 112.3(2) . . ?
N1 C01 C02 110.4(2) . . ?
N1 C01 C03 105.7(2) . . ?
C02 C01 C03 110.3(3) . . ?
N1 C01 C04 100.0(2) . . ?
C02 C01 C04 114.8(3) . . ?
C03 C01 C04 114.7(3) . . ?
N2 C04 C05 106.2(2) . . ?
N2 C04 C06 109.3(3) . . ?
C05 C04 C06 110.6(3) . . ?
N2 C04 C01 100.4(2) . . ?
C05 C04 C01 113.6(3) . . ?
C06 C04 C01 115.8(3) . . ?
O02 N2 C07 125.4(2) . . ?
O02 N2 C04 122.4(2) . . ?
C07 N2 C04 111.6(2) . . ?
N1 C07 N2 108.8(2) . . ?
N1 C07 C08 126.8(3) . . ?
N2 C07 C08 124.3(3) . . ?
C010 C08 C09 104.9(2) . . ?
C010 C08 C07 126.8(3) . . ?
C09 C08 C07 128.3(3) . . ?
N3 C09 C08 111.2(3) . . ?
C09 N3 N4 105.2(2) . . ?
C09 N3 Cu2 123.8(2) . . ?
N4 N3 Cu2 130.51(17) . . ?
C010 N4 N3 111.9(2) . . ?
C010 N4 C041 129.1(2) . . ?
N3 N4 C041 118.9(2) . . ?
N4 C041 C042 115.2(3) . . ?
C041 C042 C043 111.6(3) . . ?
C044 C043 C042 114.7(3) . . ?
N4 C010 C08 106.7(2) . . ?
C5A C1A C6A 80.0(9) 2_655 2_655 ?
C5A C1A C2A 62.4(9) 2_655 . ?
C6A C1A C2A 17.7(9) 2_655 . ?
C6A C2A C7A 116(2) 2_655 2_655 ?
C6A C2A C5A 81.9(18) 2_655 2_655 ?
C7A C2A C5A 161.9(13) 2_655 2_655 ?
C6A C2A C7A 164(2) 2_655 . ?
C7A C2A C7A 79.8(11) 2_655 . ?
C5A C2A C7A 82.2(8) 2_655 . ?
C6A C2A C3A 76.4(18) 2_655 . ?
C7A C2A C3A 39.8(6) 2_655 . ?
C5A C2A C3A 158.3(12) 2_655 . ?
C7A C2A C3A 119.5(12) . . ?
C6A C2A C1A 41.1(17) 2_655 . ?
C7A C2A C1A 156.6(13) 2_655 . ?
C5A C2A C1A 41.0(5) 2_655 . ?
C7A C2A C1A 123.0(9) . . ?
C3A C2A C1A 117.5(11) . . ?
C6A C2A C2A 161(2) 2_655 2_655 ?
C7A C2A C2A 45.2(8) 2_655 2_655 ?
C5A C2A C2A 116.7(10) 2_655 2_655 ?
C7A C2A C2A 34.6(6) . 2_655 ?
C3A C2A C2A 85.0(9) . 2_655 ?
C1A C2A C2A 157.2(11) . 2_655 ?
C7A C3A C8A 97.1(13) 2_655 2_655 ?
C7A C3A C6A 72.4(8) 2_655 2_655 ?
C8A C3A C6A 167.3(16) 2_655 2_655 ?
C7A C3A C4A 71.0(11) 2_655 . ?
C8A C3A C4A 27.4(7) 2_655 . ?
C6A C3A C4A 143.3(13) 2_655 . ?
C7A C3A C2A 50.6(8) 2_655 . ?
C8A C3A C2A 147.3(14) 2_655 . ?
C6A C3A C2A 21.8(7) 2_655 . ?
C4A C3A C2A 121.6(12) . . ?
C8A C4A C5A 161(3) 2_655 . ?
C8A C4A C7A 85.9(17) 2_655 2_655 ?
C5A C4A C7A 79.9(8) . 2_655 ?
C8A C4A C3A 49.6(15) 2_655 . ?
C5A C4A C3A 117.6(11) . . ?
C7A C4A C3A 37.7(5) 2_655 . ?
C1A C5A C2A 76.6(8) 2_655 2_655 ?
C1A C5A C6A 54.5(8) 2_655 . ?
C2A C5A C6A 22.2(7) 2_655 . ?
C1A C5A C4A 171.4(13) 2_655 . ?
C2A C5A C4A 99.1(9) 2_655 . ?
C6A C5A C4A 121.3(10) . . ?
C1A C5A C7A 125.5(9) 2_655 2_655 ?
C2A C5A C7A 49.1(6) 2_655 2_655 ?
C6A C5A C7A 71.3(7) . 2_655 ?
C4A C5A C7A 50.1(7) . 2_655 ?
C1A C5A C8A 170.8(11) 2_655 2_655 ?
C2A C5A C8A 94.8(7) 2_655 2_655 ?
C6A C5A C8A 117.0(8) . 2_655 ?
C4A C5A C8A 6.2(9) . 2_655 ?
C7A C5A C8A 45.7(4) 2_655 2_655 ?
C2A C6A C1A 121(2) 2_655 2_655 ?
C2A C6A C5A 76(2) 2_655 . ?
C1A C6A C5A 45.5(7) 2_655 . ?
C2A C6A C3A 81.8(17) 2_655 2_655 ?
C1A C6A C3A 156.7(15) 2_655 2_655 ?
C5A C6A C3A 157.7(13) . 2_655 ?
C2A C6A C7A 44.2(15) 2_655 . ?
C1A C6A C7A 164.4(15) 2_655 . ?
C5A C6A C7A 120.1(12) . . ?
C3A C6A C7A 37.7(5) 2_655 . ?
C2A C6A C7A 11.5(16) 2_655 2_655 ?
C1A C6A C7A 109.7(10) 2_655 2_655 ?
C5A C6A C7A 64.4(6) . 2_655 ?
C3A C6A C7A 93.3(10) 2_655 2_655 ?
C7A C6A C7A 55.7(8) . 2_655 ?
C3A C7A C2A 89.6(10) 2_655 2_655 ?
C3A C7A C2A 169.6(12) 2_655 . ?
C2A C7A C2A 100.2(11) 2_655 . ?
C3A C7A C4A 71.3(8) 2_655 2_655 ?
C2A C7A C4A 160.7(11) 2_655 2_655 ?
C2A C7A C4A 98.7(8) . 2_655 ?
C3A C7A C6A 69.9(10) 2_655 . ?
C2A C7A C6A 19.7(9) 2_655 . ?
C2A C7A C6A 119.9(12) . . ?
C4A C7A C6A 141.2(10) 2_655 . ?
C3A C7A C8A 46.3(10) 2_655 . ?
C2A C7A C8A 135.6(11) 2_655 . ?
C2A C7A C8A 124.2(9) . . ?
C4A C7A C8A 26.0(6) 2_655 . ?
C6A C7A C8A 115.8(11) . . ?
C3A C7A C7A 147.1(13) 2_655 2_655 ?
C2A C7A C7A 57.7(9) 2_655 2_655 ?
C2A C7A C7A 42.5(7) . 2_655 ?
C4A C7A C7A 141.1(10) 2_655 2_655 ?
C6A C7A C7A 77.4(9) . 2_655 ?
C8A C7A C7A 166.6(11) . 2_655 ?
C3A C7A C5A 121.3(10) 2_655 2_655 ?
C2A C7A C5A 148.9(10) 2_655 2_655 ?
C2A C7A C5A 48.7(6) . 2_655 ?
C4A C7A C5A 50.1(5) 2_655 2_655 ?
C6A C7A C5A 168.6(9) . 2_655 ?
C8A C7A C5A 75.6(7) . 2_655 ?
C7A C7A C5A 91.2(7) 2_655 2_655 ?
C3A C7A C6A 165.3(12) 2_655 2_655 ?
C2A C7A C6A 104.6(10) 2_655 2_655 ?
C2A C7A C6A 4.4(6) . 2_655 ?
C4A C7A C6A 94.3(7) 2_655 2_655 ?
C6A C7A C6A 124.3(8) . 2_655 ?
C8A C7A C6A 119.8(9) . 2_655 ?
C7A C7A C6A 46.9(4) 2_655 2_655 ?
C5A C7A C6A 44.3(4) 2_655 2_655 ?
C4A C8A C3A 103.0(18) 2_655 2_655 ?
C4A C8A C7A 68.0(16) 2_655 . ?
C3A C8A C7A 36.7(6) 2_655 . ?
C4A C8A C5A 13(2) 2_655 2_655 ?
C3A C8A C5A 95.1(8) 2_655 2_655 ?
C7A C8A C5A 58.7(6) . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.973(2) . ?
Cu1 O2 1.973(2) 2_656 ?
Cu1 O1 2.110(2) 2_656 ?
Cu1 O1 2.110(2) . ?
Cu1 O01 2.137(2) . ?
Cu1 O01 2.137(2) 2_656 ?
O1 C2 1.241(4) . ?
C1 F2 1.314(4) . ?
C1 F3 1.321(4) . ?
C1 F1 1.325(4) . ?
C1 C2 1.518(5) . ?
C2 C3 1.394(4) . ?
C3 C4 1.375(4) . ?
C4 O2 1.263(3) . ?
C4 C5 1.516(4) . ?
C5 F4 1.323(3) . ?
C5 F5 1.325(3) . ?
C5 F6 1.327(4) . ?
Cu2 O4 1.9488(19) . ?
Cu2 O4 1.9488(19) 2_545 ?
Cu2 O3 1.9872(19) 2_545 ?
Cu2 O3 1.9873(19) . ?
Cu2 N3 2.376(2) 2_545 ?
Cu2 N3 2.376(2) . ?
O3 C7 1.241(3) . ?
C6 F7A 1.242(13) . ?
C6 F9 1.274(15) . ?
C6 F8A 1.291(14) . ?
C6 F7 1.298(11) . ?
C6 F9A 1.334(12) . ?
C6 F8 1.356(12) . ?
C6 C7 1.537(4) . ?
F7 F9A 0.803(17) . ?
F7 F7A 1.678(18) . ?
F9 F9A 1.75(2) . ?
C7 C8 1.389(4) . ?
C8 C9 1.387(4) . ?
C9 O4 1.246(3) . ?
C9 C10 1.534(4) . ?
C10 F11 1.311(4) . ?
C10 F10 1.320(4) . ?
C10 F12 1.329(4) . ?
O01 N1 1.306(3) . ?
N1 C07 1.317(4) . ?
N1 C01 1.505(3) . ?
C01 C02 1.516(4) . ?
C01 C03 1.521(4) . ?
C01 C04 1.554(4) . ?
C04 N2 1.496(4) . ?
C04 C05 1.518(5) . ?
C04 C06 1.526(4) . ?
N2 O02 1.271(3) . ?
N2 C07 1.357(4) . ?
C07 C08 1.442(4) . ?
C08 C010 1.391(4) . ?
C08 C09 1.397(4) . ?
C09 N3 1.324(4) . ?
N3 N4 1.364(3) . ?
N4 C010 1.335(3) . ?
N4 C041 1.462(3) . ?
C041 C042 1.475(4) . ?
C042 C043 1.520(4) . ?
C043 C044 1.500(5) . ?
C1A C5A 1.000(11) 2_655 ?
C1A C6A 1.141(13) 2_655 ?
C1A C2A 1.484(9) . ?
C2A C6A 0.526(17) 2_655 ?
C2A C7A 1.086(12) 2_655 ?
C2A C5A 1.352(15) 2_655 ?
C2A C7A 1.360(15) . ?
C2A C3A 1.405(9) . ?
C2A C2A 1.88(2) 2_655 ?
C3A C7A 0.899(10) 2_655 ?
C3A C8A 1.087(16) 2_655 ?
C3A C6A 1.380(14) 2_655 ?
C3A C4A 1.391(9) . ?
C4A C8A 0.657(14) 2_655 ?
C4A C5A 1.388(9) . ?
C4A C7A 1.388(16) 2_655 ?
C5A C1A 1.000(11) 2_655 ?
C5A C2A 1.352(15) 2_655 ?
C5A C6A 1.380(9) . ?
C5A C7A 1.782(12) 2_655 ?
C5A C8A 2.019(14) 2_655 ?
C6A C2A 0.527(17) 2_655 ?
C6A C1A 1.141(13) 2_655 ?
C6A C3A 1.380(14) 2_655 ?
C6A C7A 1.400(9) . ?
C6A C7A 1.872(15) 2_655 ?
C7A C3A 0.899(10) 2_655 ?
C7A C2A 1.086(12) 2_655 ?
C7A C4A 1.388(16) 2_655 ?
C7A C8A 1.493(9) . ?
C7A C7A 1.583(18) 2_655 ?
C7A C5A 1.782(12) 2_655 ?
C7A C6A 1.872(15) 2_655 ?
C8A C4A 0.657(14) 2_655 ?
C8A C3A 1.087(16) 2_655 ?
C8A C5A 2.019(14) 2_655 ?
