#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306256.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_4306256
loop_
_publ_author_name
'Victor I. Ovcharenko'
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Elena V. Gorelik'
_publ_section_title
;
Thermally Induced Magnetic Anomalies in Solvates of the
Bis(hexafluoroacetylacetonate)copper(II) Complex with Pyrazolyl-Substituted
Nitronyl Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9537
_journal_page_last               9552
_journal_paper_doi               10.1021/ic8011074
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26.5 H30.5 Br0.5 Cu F12 N4 O6'
_chemical_formula_weight         832.54
_chemical_name_systematic
; 
 catena-(bis(m2-4,4,5,5-Tetramethyl-2-
 (1-butylpyrazole-4-yl)-4,5-dihydro-1H-
 imidazol-3-oxide-1-oxyl)-tetrakis(1,
 1,1,5,5,5-hexafluoropentan-2,4-
 dionato)-di-copper(ii)) bromopentane solvate
;
_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                98.556(3)
_cell_angle_beta                 111.590(3)
_cell_angle_gamma                96.965(3)
_cell_formula_units_Z            2
_cell_length_a                   10.693(2)
_cell_length_b                   13.277(3)
_cell_length_c                   13.455(3)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.36
_cell_volume                     1724.0(6)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17478
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                5023
_reflns_number_total             7087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_56.cif
_cod_data_source_block           C5Br200
_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        1723.9(6)
_cod_original_formula_sum        'C26.50 H30.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306256
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 0.0000 0.0000 0.0000 0.03235(13) Uani 1 2 d S . .
O01 O 0.08906(19) -0.01797(15) 0.17973(16) 0.0444(5) Uani 1 1 d . . .
O1 O 0.11124(19) -0.08312(14) -0.05625(15) 0.0389(4) Uani 1 1 d . . .
N1 N 0.2151(2) -0.02678(17) 0.23178(18) 0.0375(5) Uani 1 1 d . . .
C1 C 0.2601(4) -0.1260(3) -0.1383(3) 0.0599(9) Uani 1 1 d . . .
C01 C 0.2542(3) -0.1295(2) 0.2484(2) 0.0425(7) Uani 1 1 d . . .
F1 F 0.2938(8) -0.1972(6) -0.0822(6) 0.097(3) Uani 0.50 1 d P . .
F1A F 0.2060(9) -0.1350(8) -0.2372(6) 0.134(4) Uani 0.50 1 d P . .
O2 O 0.13076(19) 0.12791(14) 0.02774(15) 0.0392(4) Uani 1 1 d . . .
N2 N 0.4342(2) 0.01379(17) 0.33359(18) 0.0387(5) Uani 1 1 d . . .
O02 O 0.5527(2) 0.06779(16) 0.39198(17) 0.0488(5) Uani 1 1 d . . .
C2 C 0.2079(3) -0.0450(2) -0.0779(2) 0.0399(7) Uani 1 1 d . . .
C02 C 0.1817(3) -0.2116(2) 0.1433(2) 0.0530(8) Uani 1 1 d . . .
H02A H 0.0830 -0.2250 0.1257 0.080 Uiso 1 1 calc R . .
H02B H 0.2168 -0.2759 0.1531 0.080 Uiso 1 1 calc R . .
H02C H 0.1987 -0.1869 0.0835 0.080 Uiso 1 1 calc R . .
F2 F 0.1521(7) -0.1798(7) -0.2324(7) 0.103(3) Uani 0.50 1 d P . .
F2A F 0.2536(10) -0.2133(6) -0.1126(9) 0.126(4) Uani 0.50 1 d P . .
N3 N 0.3615(2) 0.33192(17) 0.37910(18) 0.0392(5) Uani 1 1 d . . .
C3 C 0.2701(3) 0.0578(2) -0.0555(3) 0.0475(7) Uani 1 1 d . . .
H3A H 0.3444 0.0752 -0.0764 0.057 Uiso 1 1 calc R . .
C03 C 0.2069(4) -0.1571(3) 0.3377(3) 0.0591(9) Uani 1 1 d . . .
H03A H 0.1066 -0.1744 0.3079 0.089 Uiso 1 1 calc R . .
H03B H 0.2394 -0.0976 0.3995 0.089 Uiso 1 1 calc R . .
H03C H 0.2446 -0.2168 0.3627 0.089 Uiso 1 1 calc R . .
F3 F 0.3507(9) -0.0930(6) -0.1720(8) 0.133(3) Uani 0.50 1 d P . .
F3A F 0.3924(6) -0.0961(6) -0.1131(6) 0.092(3) Uani 0.50 1 d P . .
N4 N 0.2273(2) 0.30352(18) 0.31184(19) 0.0409(6) Uani 1 1 d . . .
C04 C 0.4101(3) -0.1001(2) 0.2872(2) 0.0411(7) Uani 1 1 d . . .
C4 C 0.2276(3) 0.1356(2) -0.0039(2) 0.0388(7) Uani 1 1 d . . .
F4 F 0.2379(10) 0.3025(8) -0.0198(12) 0.164(6) Uani 0.50 1 d P . .
F4A F 0.3452(10) 0.2940(7) 0.1200(7) 0.098(3) Uani 0.50 1 d P . .
F5 F 0.3714(10) 0.2791(8) 0.1245(7) 0.108(4) Uani 0.50 1 d P . .
C5 C 0.3040(4) 0.2471(3) 0.0194(3) 0.0531(8) Uani 1 1 d . . .
C05 C 0.4922(4) -0.1519(2) 0.3755(3) 0.0564(9) Uani 1 1 d . . .
H05A H 0.5902 -0.1290 0.3939 0.085 Uiso 1 1 calc R . .
H05B H 0.4675 -0.2274 0.3493 0.085 Uiso 1 1 calc R . .
H05C H 0.4724 -0.1330 0.4407 0.085 Uiso 1 1 calc R . .
F5A F 0.2063(9) 0.3087(6) -0.0290(6) 0.0740(18) Uani 0.50 1 d P . .
F6 F 0.4157(7) 0.2562(7) -0.0047(8) 0.076(3) Uani 0.50 1 d P . .
C06 C 0.4609(3) -0.1083(2) 0.1947(3) 0.0514(8) Uani 1 1 d . . .
H06A H 0.5611 -0.0888 0.2255 0.077 Uiso 1 1 calc R . .
H06B H 0.4215 -0.0615 0.1469 0.077 Uiso 1 1 calc R . .
H06C H 0.4328 -0.1798 0.1524 0.077 Uiso 1 1 calc R . .
F6A F 0.3789(9) 0.2573(8) -0.0308(8) 0.083(3) Uani 0.50 1 d P . .
C07 C 0.3182(3) 0.0527(2) 0.2922(2) 0.0349(6) Uani 1 1 d . . .
C08 C 0.3078(3) 0.1593(2) 0.3116(2) 0.0339(6) Uani 1 1 d . . .
C09 C 0.4098(3) 0.2447(2) 0.3782(2) 0.0363(6) Uani 1 1 d . . .
H09A H 0.5024 0.2406 0.4179 0.044 Uiso 1 1 calc R . .
C010 C 0.1920(3) 0.2017(2) 0.2710(2) 0.0399(7) Uani 1 1 d . . .
H01A H 0.1032 0.1649 0.2226 0.048 Uiso 1 1 calc R . .
C041 C 0.1396(3) 0.3805(3) 0.2908(3) 0.0572(9) Uani 1 1 d . . .
H04A H 0.0653 0.3631 0.3163 0.069 Uiso 1 1 calc R . .
H04B H 0.1944 0.4492 0.3348 0.069 Uiso 1 1 calc R . .
C042 C 0.0802(6) 0.3880(4) 0.1804(4) 0.129(2) Uani 1 1 d . . .
H04C H 0.0112 0.3244 0.1376 0.154 Uiso 1 1 calc R . .
H04D H 0.1518 0.3939 0.1503 0.154 Uiso 1 1 calc R . .
C043 C 0.0076(8) 0.4886(8) 0.1695(6) 0.195(4) Uani 1 1 d . . .
H04E H 0.0312 0.5316 0.2429 0.235 Uiso 1 1 calc R . .
H04N H 0.0406 0.5314 0.1266 0.235 Uiso 1 1 calc R . .
C044 C -0.1124(9) 0.4601(6) 0.1254(10) 0.240(6) Uani 1 1 d . . .
H04F H -0.1572 0.5204 0.1188 0.360 Uiso 1 1 calc R . .
H04G H -0.1444 0.4179 0.1684 0.360 Uiso 1 1 calc R . .
H04H H -0.1351 0.4184 0.0524 0.360 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03805(13) Uani 1 2 d S . .
O3 O 0.4827(2) 0.54930(14) 0.36510(16) 0.0413(5) Uani 1 1 d . . .
O4 O 0.65569(19) 0.43832(14) 0.50173(15) 0.0392(4) Uani 1 1 d . . .
C6 C 0.5028(4) 0.5591(3) 0.1990(3) 0.0603(9) Uani 1 1 d . . .
C7 C 0.5468(3) 0.5216(2) 0.3074(2) 0.0424(7) Uani 1 1 d . . .
F7A F 0.3698(9) 0.5401(7) 0.1537(7) 0.108(3) Uani 0.50 1 d P . .
F7 F 0.5403(10) 0.6512(5) 0.2103(7) 0.097(3) Uani 0.50 1 d P . .
F8A F 0.5946(10) 0.6488(8) 0.2129(9) 0.112(3) Uani 0.50 1 d P . .
F8 F 0.5298(12) 0.5147(7) 0.1321(7) 0.133(3) Uani 0.50 1 d P . .
C8 C 0.6498(3) 0.4647(2) 0.3303(3) 0.0493(8) Uani 1 1 d . . .
H8A H 0.6891 0.4493 0.2783 0.059 Uiso 1 1 calc R . .
F9A F 0.5233(8) 0.4897(6) 0.1172(6) 0.0681(17) Uani 0.50 1 d P . .
F9 F 0.3863(11) 0.5894(8) 0.1683(8) 0.117(3) Uani 0.50 1 d P . .
C9 C 0.6973(3) 0.4293(2) 0.4260(2) 0.0393(7) Uani 1 1 d . . .
C10 C 0.8140(3) 0.3696(3) 0.4469(3) 0.0508(8) Uani 1 1 d . . .
F10A F 0.7723(8) 0.2673(6) 0.4330(8) 0.074(3) Uani 0.50 1 d P . .
F10 F 0.9041(9) 0.3928(8) 0.5471(7) 0.084(3) Uani 0.50 1 d P . .
F11A F 0.8753(7) 0.3796(7) 0.3795(8) 0.082(3) Uani 0.50 1 d P . .
F11 F 0.8647(10) 0.3567(8) 0.3719(7) 0.087(3) Uani 0.50 1 d P . .
F12A F 0.9184(9) 0.4210(8) 0.5358(10) 0.103(4) Uani 0.50 1 d P . .
F12 F 0.7705(10) 0.2795(7) 0.4603(8) 0.083(2) Uani 0.50 1 d P . .
Br1S Br 1.15154(13) 0.24464(12) 0.53919(14) 0.1326(5) Uani 0.50 1 d PD . 1
C1S C 1.0296(10) 0.1303(9) 0.4709(10) 0.121(5) Uani 0.50 1 d PD . 1
H1SA H 1.0265 0.1104 0.3985 0.145 Uiso 0.50 1 d PR . 1
H1SB H 0.9410 0.1415 0.4666 0.145 Uiso 0.50 1 d PR . 1
C2S C 1.0561(13) 0.0405(9) 0.5246(10) 0.120(5) Uani 0.50 1 d PD . 1
H2SA H 1.0571 0.0578 0.5966 0.144 Uiso 0.50 1 d PR . 1
H2SB H 1.1436 0.0269 0.5284 0.144 Uiso 0.50 1 d PR . 1
C3S C 0.945(2) -0.0443(14) 0.434(2) 0.58(2) Uani 0.50 1 d PD . 1
H3SA H 0.9627 -0.0651 0.3701 0.690 Uiso 0.50 1 d PR . 1
H3SB H 0.8613 -0.0192 0.4129 0.690 Uiso 0.50 1 d PR . 1
C4S C 0.9004(19) -0.1420(15) 0.4710(16) 0.38(2) Uani 0.50 1 d PD . 1
H4SA H 0.8370 -0.1347 0.5058 0.461 Uiso 0.50 1 d PR . 1
H4SB H 0.9828 -0.1579 0.5194 0.461 Uiso 0.50 1 d PR . 1
C5S C 0.8446(8) -0.2191(10) 0.3563(9) 0.105(4) Uani 0.50 1 d PD . 1
H5SA H 0.8174 -0.2875 0.3654 0.157 Uiso 0.50 1 d PR . 1
H5SB H 0.7661 -0.1968 0.3103 0.157 Uiso 0.50 1 d PR . 1
H5SC H 0.9109 -0.2198 0.3237 0.157 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'
Br Br -0.2901 2.4595 '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 . ?
O2 Cu1 O1 88.92(8) 2 . ?
O2 Cu1 O1 91.08(8) . . ?
O2 Cu1 O1 91.08(8) 2 2 ?
O2 Cu1 O1 88.92(8) . 2 ?
O1 Cu1 O1 180.0 . 2 ?
O2 Cu1 O01 93.79(7) 2 2 ?
O2 Cu1 O01 86.21(7) . 2 ?
O1 Cu1 O01 81.28(7) . 2 ?
O1 Cu1 O01 98.72(7) 2 2 ?
O2 Cu1 O01 86.21(7) 2 . ?
O2 Cu1 O01 93.79(7) . . ?
O1 Cu1 O01 98.72(7) . . ?
O1 Cu1 O01 81.28(7) 2 . ?
O01 Cu1 O01 180.0 2 . ?
N1 O01 Cu1 123.99(16) . . ?
C2 O1 Cu1 123.98(18) . . ?
O01 N1 C07 124.8(2) . . ?
O01 N1 C01 122.1(2) . . ?
C07 N1 C01 112.0(2) . . ?
F1A C1 F2A 110.9(8) . . ?
F1A C1 F3 71.5(6) . . ?
F2A C1 F3 121.2(7) . . ?
F1A C1 F1 129.0(7) . . ?
F2A C1 F1 21.0(6) . . ?
F3 C1 F1 112.7(7) . . ?
F1A C1 F3A 105.0(6) . . ?
F2A C1 F3A 103.0(6) . . ?
F3 C1 F3A 34.2(6) . . ?
F1 C1 F3A 86.7(6) . . ?
F1A C1 F2 35.3(6) . . ?
F2A C1 F2 82.2(6) . . ?
F3 C1 F2 103.8(6) . . ?
F1 C1 F2 103.1(6) . . ?
F3A C1 F2 133.5(6) . . ?
F1A C1 C2 111.7(5) . . ?
F2A C1 C2 115.1(5) . . ?
F3 C1 C2 117.5(5) . . ?
F1 C1 C2 109.8(5) . . ?
F3A C1 C2 110.2(4) . . ?
F2 C1 C2 108.7(5) . . ?
N1 C01 C02 110.6(2) . . ?
N1 C01 C04 100.3(2) . . ?
C02 C01 C04 115.8(3) . . ?
N1 C01 C03 105.2(2) . . ?
C02 C01 C03 110.3(3) . . ?
C04 C01 C03 113.6(3) . . ?
F2 F1A C1 83.2(12) . . ?
F2 F1A F3 132.8(15) . . ?
C1 F1A F3 55.9(5) . . ?
C4 O2 Cu1 125.04(18) . . ?
O02 N2 C07 125.1(2) . . ?
O02 N2 C04 123.0(2) . . ?
C07 N2 C04 111.3(2) . . ?
O1 C2 C3 128.7(3) . . ?
O1 C2 C1 113.2(3) . . ?
C3 C2 C1 118.1(3) . . ?
F1A F2 C1 61.5(9) . . ?
F1A F2 F2A 100.5(11) . . ?
C1 F2 F2A 45.9(4) . . ?
C1 F2A F2 51.9(5) . . ?
C09 N3 N4 104.9(2) . . ?
C09 N3 Cu2 123.00(18) . . ?
N4 N3 Cu2 131.77(16) . . ?
C4 C3 C2 121.8(3) . . ?
F3A F3 C1 76.4(10) . . ?
F3A F3 F1A 128.0(13) . . ?
C1 F3 F1A 52.6(5) . . ?
F3 F3A C1 69.4(9) . . ?
C010 N4 N3 111.8(2) . . ?
C010 N4 C041 127.4(2) . . ?
N3 N4 C041 120.8(2) . . ?
N2 C04 C05 108.8(2) . . ?
N2 C04 C06 105.6(2) . . ?
C05 C04 C06 110.7(3) . . ?
N2 C04 C01 101.1(2) . . ?
C05 C04 C01 115.6(3) . . ?
C06 C04 C01 114.0(2) . . ?
O2 C4 C3 128.2(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 118.3(3) . . ?
C5 F4 F6A 45.0(6) . . ?
F4 C5 F6A 94.3(9) . . ?
F4 C5 F4A 98.5(9) . . ?
F6A C5 F4A 120.3(6) . . ?
F4 C5 F5 113.4(9) . . ?
F6A C5 F5 111.9(7) . . ?
F4A C5 F5 15.7(9) . . ?
F4 C5 F6 108.7(8) . . ?
F6A C5 F6 18.3(7) . . ?
F4A C5 F6 105.8(6) . . ?
F5 C5 F6 95.2(7) . . ?
F4 C5 F5A 7.3(8) . . ?
F6A C5 F5A 100.4(6) . . ?
F4A C5 F5A 98.6(6) . . ?
F5 C5 F5A 114.0(7) . . ?
F6 C5 F5A 115.5(6) . . ?
F4 C5 C4 114.6(5) . . ?
F6A C5 C4 113.1(5) . . ?
F4A C5 C4 113.4(5) . . ?
F5 C5 C4 109.0(5) . . ?
F6 C5 C4 114.4(4) . . ?
F5A C5 C4 108.1(4) . . ?
C5 F6A F4 40.6(6) . . ?
N1 C07 N2 108.1(2) . . ?
N1 C07 C08 126.0(2) . . ?
N2 C07 C08 125.9(2) . . ?
C010 C08 C09 103.8(2) . . ?
C010 C08 C07 127.6(2) . . ?
C09 C08 C07 128.6(3) . . ?
N3 C09 C08 111.8(2) . . ?
N4 C010 C08 107.7(2) . . ?
C042 C041 N4 114.7(3) . . ?
C041 C042 C043 110.3(4) . . ?
C044 C043 C042 108.9(9) . . ?
O4 Cu2 O4 180.00(11) . 2_666 ?
O4 Cu2 O3 87.80(8) . 2_666 ?
O4 Cu2 O3 92.20(8) 2_666 2_666 ?
O4 Cu2 O3 92.20(8) . . ?
O4 Cu2 O3 87.80(8) 2_666 . ?
O3 Cu2 O3 179.999(2) 2_666 . ?
O4 Cu2 N3 84.67(8) . . ?
O4 Cu2 N3 95.33(8) 2_666 . ?
O3 Cu2 N3 93.39(8) 2_666 . ?
O3 Cu2 N3 86.61(8) . . ?
C7 O3 Cu2 123.31(19) . . ?
C9 O4 Cu2 124.78(19) . . ?
F8 C6 F7 109.5(7) . . ?
F8 C6 F9 117.2(7) . . ?
F7 C6 F9 79.3(6) . . ?
F8 C6 F7A 101.6(8) . . ?
F7 C6 F7A 107.1(6) . . ?
F9 C6 F7A 28.4(6) . . ?
F8 C6 F8A 92.8(7) . . ?
F7 C6 F8A 24.2(7) . . ?
F9 C6 F8A 102.6(7) . . ?
F7A C6 F8A 129.2(6) . . ?
F8 C6 F9A 9.2(8) . . ?
F7 C6 F9A 118.5(6) . . ?
F9 C6 F9A 115.7(6) . . ?
F7A C6 F9A 96.5(6) . . ?
F8A C6 F9A 101.8(6) . . ?
F8 C6 C7 115.8(6) . . ?
F7 C6 C7 113.5(5) . . ?
F9 C6 C7 115.7(5) . . ?
F7A C6 C7 108.3(5) . . ?
F8A C6 C7 108.3(5) . . ?
F9A C6 C7 111.0(4) . . ?
O3 C7 C8 128.3(3) . . ?
O3 C7 C6 113.7(3) . . ?
C8 C7 C6 118.1(3) . . ?
F9 F7A C6 75.4(16) . . ?
F8A F7 C6 95.9(16) . . ?
F8A F7 F9 145.4(17) . . ?
C6 F7 F9 52.7(5) . . ?
F7 F8A C6 59.8(13) . . ?
C9 C8 C7 122.1(3) . . ?
F7A F9 C6 76.2(15) . . ?
F7A F9 F7 123.1(19) . . ?
C6 F9 F7 48.0(5) . . ?
O4 C9 C8 128.3(3) . . ?
O4 C9 C10 112.6(3) . . ?
C8 C9 C10 119.1(3) . . ?
F10 C10 F12 90.6(7) . . ?
F10 C10 F11 115.1(7) . . ?
F12 C10 F11 108.7(7) . . ?
F10 C10 F11A 109.9(6) . . ?
F12 C10 F11A 121.5(7) . . ?
F11 C10 F11A 13.1(8) . . ?
F10 C10 F12A 20.0(9) . . ?
F12 C10 F12A 110.4(8) . . ?
F11 C10 F12A 104.5(7) . . ?
F11A C10 F12A 96.1(7) . . ?
F10 C10 F10A 101.8(7) . . ?
F12 C10 F10A 16.8(8) . . ?
F11 C10 F10A 92.5(7) . . ?
F11A C10 F10A 105.5(6) . . ?
F12A C10 F10A 120.4(7) . . ?
F10 C10 C9 114.2(5) . . ?
F12 C10 C9 107.5(5) . . ?
F11 C10 C9 116.9(5) . . ?
F11A C10 C9 111.7(5) . . ?
F12A C10 C9 108.7(5) . . ?
F10A C10 C9 113.1(4) . . ?
C4S Br1S C5S 67.0(8) 2_756 2_756 ?
C4S Br1S C1S 27.8(9) 2_756 . ?
C5S Br1S C1S 88.2(6) 2_756 . ?
C4S C1S C2S 64.5(16) 2_756 . ?
C4S C1S Br1S 50.0(16) 2_756 . ?
C2S C1S Br1S 114.5(7) . . ?
C4S C1S C3S 58.3(18) 2_756 2_756 ?
C2S C1S C3S 15.9(11) . 2_756 ?
Br1S C1S C3S 106.8(8) . 2_756 ?
C3S C2S C4S 99(2) 2_756 2_756 ?
C3S C2S C2S 95(3) 2_756 2_756 ?
C4S C2S C2S 143.3(19) 2_756 2_756 ?
C3S C2S C1S 117(3) 2_756 . ?
C4S C2S C1S 33.8(9) 2_756 . ?
C2S C2S C1S 110.2(14) 2_756 . ?
C3S C2S C3S 116(3) 2_756 . ?
C4S C2S C3S 132.1(13) 2_756 . ?
C2S C2S C3S 21.0(14) 2_756 . ?
C1S C2S C3S 98.7(10) . . ?
C2S C3S C2S 64(3) 2_756 . ?
C2S C3S C4S 61(2) 2_756 . ?
C2S C3S C4S 115.8(19) . . ?
C2S C3S C1S 47(3) 2_756 2_756 ?
C2S C3S C1S 89.6(14) . 2_756 ?
C4S C3S C1S 27.6(8) . 2_756 ?
C2S C3S C3S 49(2) 2_756 2_756 ?
C2S C3S C3S 15.7(9) . 2_756 ?
C4S C3S C3S 102(2) . 2_756 ?
C1S C3S C3S 77.9(17) 2_756 2_756 ?
C1S C4S Br1S 102(2) 2_756 2_756 ?
C1S C4S C2S 81.7(17) 2_756 2_756 ?
Br1S C4S C2S 176.2(18) 2_756 2_756 ?
C1S C4S C3S 94(2) 2_756 . ?
Br1S C4S C3S 157.2(18) 2_756 . ?
C2S C4S C3S 20.8(14) 2_756 . ?
C1S C4S C5S 136(2) 2_756 . ?
Br1S C4S C5S 59.8(9) 2_756 . ?
C2S C4S C5S 117.7(17) 2_756 . ?
C3S C4S C5S 97.4(15) . . ?
Br1S C5S C4S 53.3(8) 2_756 . ?
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 1.9570(18) 2 ?
Cu1 O2 1.9570(18) . ?
Cu1 O1 1.9844(19) . ?
Cu1 O1 1.9844(19) 2 ?
Cu1 O01 2.312(2) 2 ?
Cu1 O01 2.312(2) . ?
O01 N1 1.300(3) . ?
O1 C2 1.244(3) . ?
N1 C07 1.339(3) . ?
N1 C01 1.499(4) . ?
C1 F1A 1.220(8) . ?
C1 F2A 1.259(9) . ?
C1 F3 1.272(8) . ?
C1 F1 1.299(8) . ?
C1 F3A 1.321(7) . ?
C1 F2 1.379(8) . ?
C1 C2 1.533(4) . ?
C01 C02 1.523(4) . ?
C01 C04 1.531(4) . ?
C01 C03 1.538(4) . ?
F1A F2 0.804(13) . ?
F1A F3 1.456(11) . ?
O2 C4 1.255(3) . ?
N2 O02 1.271(3) . ?
N2 C07 1.359(3) . ?
N2 C04 1.500(3) . ?
C2 C3 1.380(4) . ?
F2 F2A 1.737(14) . ?
N3 C09 1.324(3) . ?
N3 N4 1.353(3) . ?
N3 Cu2 2.483(2) . ?
C3 C4 1.374(4) . ?
F3 F3A 0.763(12) . ?
N4 C010 1.332(3) . ?
N4 C041 1.458(4) . ?
C04 C05 1.510(4) . ?
C04 C06 1.525(4) . ?
C4 C5 1.529(4) . ?
F4 C5 1.133(11) . ?
F4 F6A 1.735(15) . ?
F4A C5 1.287(9) . ?
F5 C5 1.302(9) . ?
C5 F6A 1.232(10) . ?
C5 F6 1.345(10) . ?
C5 F5A 1.432(9) . ?
C07 C08 1.427(4) . ?
C08 C010 1.382(4) . ?
C08 C09 1.399(4) . ?
C041 C042 1.410(6) . ?
C042 C043 1.623(8) . ?
C043 C044 1.181(10) . ?
Cu2 O4 1.9366(18) . ?
Cu2 O4 1.9367(18) 2_666 ?
Cu2 O3 1.9730(19) 2_666 ?
Cu2 O3 1.9731(19) . ?
O3 C7 1.256(3) . ?
O4 C9 1.249(3) . ?
C6 F8 1.147(10) . ?
C6 F7 1.208(7) . ?
C6 F9 1.294(10) . ?
C6 F7A 1.299(10) . ?
C6 F8A 1.390(10) . ?
C6 F9A 1.426(8) . ?
C6 C7 1.538(4) . ?
C7 C8 1.378(4) . ?
F7A F9 0.637(14) . ?
F7 F8A 0.574(16) . ?
F7 F9 1.598(14) . ?
C8 C9 1.376(4) . ?
C9 C10 1.520(4) . ?
C10 F10 1.300(9) . ?
C10 F12 1.293(10) . ?
C10 F11 1.309(9) . ?
C10 F11A 1.312(10) . ?
C10 F12A 1.316(9) . ?
C10 F10A 1.340(9) . ?
Br1S C4S 1.374(19) 2_756 ?
Br1S C5S 1.481(13) 2_756 ?
Br1S C1S 1.752(11) . ?
C1S C4S 0.84(2) 2_756 ?
C1S C2S 1.487(14) . ?
C1S C3S 1.80(3) 2_756 ?
C2S C3S 0.55(4) 2_756 ?
C2S C4S 1.36(2) 2_756 ?
C2S C2S 1.39(2) 2_756 ?
C2S C3S 1.535(17) . ?
C3S C2S 0.55(4) 2_756 ?
C3S C4S 1.539(17) . ?
C3S C1S 1.80(3) 2_756 ?
C3S C3S 1.84(4) 2_756 ?
C4S C1S 0.84(2) 2_756 ?
C4S Br1S 1.374(19) 2_756 ?
C4S C2S 1.36(2) 2_756 ?
C4S C5S 1.578(18) . ?
C5S Br1S 1.481(13) 2_756 ?
