#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306255.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_4306255
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            'C25.5 H28.5 Br0.5 Cu F12 N4 O6'
_chemical_formula_weight         818.52
_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                98.599(2)
_cell_angle_beta                 111.217(2)
_cell_angle_gamma                97.238(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6510(14)
_cell_length_b                   13.2745(17)
_cell_length_c                   13.4414(17)
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.36
_cell_volume                     1717.9(4)
_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      175(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0392
_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            17161
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.511
_refine_ls_shift/su_mean         0.068
_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          0.1392
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                5642
_reflns_number_total             7013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_55.cif
_cod_data_source_block           C5Br175
_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_formula_sum        'C25.50 H28.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306255
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 0.02836(7) Uani 1 2 d S . .
O01 O 0.08711(12) -0.01798(10) 0.18050(10) 0.0386(3) Uani 1 1 d . . .
O1 O 0.11163(12) -0.08297(9) -0.05561(10) 0.0343(3) Uani 1 1 d . . .
N1 N 0.21291(14) -0.02710(11) 0.23214(12) 0.0332(4) Uani 1 1 d . . .
C1 C 0.2622(2) -0.12668(17) -0.13710(18) 0.0509(6) Uani 1 1 d . . .
C01 C 0.2508(2) -0.13025(14) 0.24926(15) 0.0376(5) Uani 1 1 d . . .
F1 F 0.2940(3) -0.2002(2) -0.0814(3) 0.0845(11) Uani 0.50 1 d P . .
F1A F 0.2040(5) -0.1394(4) -0.2361(3) 0.1435(17) Uani 0.50 1 d P . .
O2 O 0.13175(12) 0.12817(9) 0.02780(9) 0.0339(3) Uani 1 1 d . . .
N2 N 0.43282(15) 0.01303(11) 0.33369(12) 0.0343(4) Uani 1 1 d . . .
O02 O 0.55185(13) 0.06650(11) 0.39135(11) 0.0430(4) Uani 1 1 d . . .
C2 C 0.20992(18) -0.04487(15) -0.07714(14) 0.0356(5) Uani 1 1 d . . .
C02 C 0.1774(2) -0.21267(15) 0.14461(17) 0.0485(6) Uani 1 1 d . . .
H02A H 0.0784 -0.2256 0.1275 0.073 Uiso 1 1 calc R . .
H02B H 0.2117 -0.2771 0.1543 0.073 Uiso 1 1 calc R . .
H02C H 0.1947 -0.1884 0.0846 0.073 Uiso 1 1 calc R . .
F2 F 0.1573(4) -0.1786(3) -0.2309(3) 0.0970(14) Uani 0.50 1 d P . .
F2A F 0.2583(4) -0.2120(3) -0.1076(4) 0.1071(13) Uani 0.50 1 d P . .
N3 N 0.36310(15) 0.33240(11) 0.37849(12) 0.0350(4) Uani 1 1 d . . .
C3 C 0.27307(18) 0.05751(15) -0.05468(16) 0.0424(5) Uani 1 1 d . . .
H3A H 0.3486 0.0749 -0.0747 0.051 Uiso 1 1 calc R . .
C03 C 0.2028(2) -0.15710(17) 0.33843(17) 0.0529(6) Uani 1 1 d . . .
H03A H 0.1023 -0.1745 0.3088 0.079 Uiso 1 1 calc R . .
H03B H 0.2353 -0.0973 0.3999 0.079 Uiso 1 1 calc R . .
H03C H 0.2402 -0.2167 0.3636 0.079 Uiso 1 1 calc R . .
F3 F 0.3598(3) -0.0949(3) -0.1670(3) 0.1114(10) Uani 0.50 1 d P . .
F3A F 0.3947(3) -0.0942(3) -0.1142(3) 0.0848(12) Uani 0.50 1 d P . .
N4 N 0.22794(15) 0.30364(12) 0.31052(12) 0.0373(4) Uani 1 1 d . . .
C04 C 0.40850(19) -0.10119(14) 0.28754(15) 0.0367(5) Uani 1 1 d . . .
C4 C 0.22914(18) 0.13575(14) -0.00359(14) 0.0358(5) Uani 1 1 d . . .
F4 F 0.2329(4) 0.3041(3) -0.0195(5) 0.149(3) Uani 0.50 1 d P . .
F4A F 0.3473(3) 0.2911(2) 0.1202(2) 0.0762(10) Uani 0.50 1 d P . .
F5 F 0.3746(5) 0.2843(3) 0.1281(3) 0.1010(17) Uani 0.50 1 d P . .
C5 C 0.3068(2) 0.24740(16) 0.01991(17) 0.0469(5) Uani 1 1 d . . .
C05 C 0.4897(2) -0.15351(16) 0.37556(17) 0.0504(6) Uani 1 1 d . . .
H05A H 0.5881 -0.1306 0.3941 0.076 Uiso 1 1 calc R . .
H05B H 0.4644 -0.2290 0.3490 0.076 Uiso 1 1 calc R . .
H05C H 0.4692 -0.1348 0.4406 0.076 Uiso 1 1 calc R . .
F5A F 0.2146(4) 0.3085(3) -0.0299(3) 0.0663(11) Uani 0.50 1 d P . .
F6 F 0.4146(2) 0.2560(2) -0.0074(3) 0.0679(10) Uani 0.50 1 d P . .
C06 C 0.4590(2) -0.10970(16) 0.19449(16) 0.0469(5) Uani 1 1 d . . .
H06A H 0.5594 -0.0903 0.2246 0.070 Uiso 1 1 calc R . .
H06B H 0.4198 -0.0630 0.1469 0.070 Uiso 1 1 calc R . .
H06C H 0.4303 -0.1814 0.1522 0.070 Uiso 1 1 calc R . .
F6A F 0.3909(4) 0.2575(3) -0.0252(3) 0.0856(13) Uani 0.50 1 d P . .
C07 C 0.31657(17) 0.05191(13) 0.29232(14) 0.0317(4) Uani 1 1 d . . .
C08 C 0.30774(17) 0.15954(13) 0.31164(13) 0.0303(4) Uani 1 1 d . . .
C09 C 0.41152(18) 0.24488(13) 0.37826(14) 0.0327(4) Uani 1 1 d . . .
H09A H 0.5041 0.2406 0.4179 0.039 Uiso 1 1 calc R . .
C010 C 0.19217(18) 0.20219(14) 0.27024(14) 0.0362(5) Uani 1 1 d . . .
H01A H 0.1033 0.1653 0.2217 0.043 Uiso 1 1 calc R . .
C041 C 0.1411(2) 0.38146(17) 0.28960(18) 0.0524(6) Uani 1 1 d . . .
H04A H 0.0690 0.3666 0.3185 0.063 Uiso 1 1 calc R . .
H04B H 0.1980 0.4505 0.3309 0.063 Uiso 1 1 calc R . .
C042 C 0.0767(4) 0.3866(3) 0.1785(3) 0.1246(13) Uani 1 1 d . . .
H04C H 0.0064 0.3227 0.1385 0.150 Uiso 1 1 calc R . .
H04D H 0.1457 0.3909 0.1452 0.150 Uiso 1 1 calc R . .
C043 C 0.0057(5) 0.4860(4) 0.1682(4) 0.183(2) Uani 1 1 d . . .
H04E H 0.0204 0.5244 0.2419 0.220 Uiso 1 1 calc R . .
H04N H 0.0482 0.5332 0.1337 0.220 Uiso 1 1 calc R . .
C044 C -0.1171(5) 0.4589(4) 0.1134(6) 0.216(3) Uani 1 1 d . . .
H04F H -0.1598 0.5201 0.1078 0.324 Uiso 1 1 calc R . .
H04G H -0.1589 0.4126 0.1481 0.324 Uiso 1 1 calc R . .
H04H H -0.1313 0.4220 0.0402 0.324 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03442(8) Uani 1 2 d S . .
O3 O 0.48396(12) 0.55028(9) 0.36537(10) 0.0374(3) Uani 1 1 d . . .
O4 O 0.65666(12) 0.43912(9) 0.50188(10) 0.0359(3) Uani 1 1 d . . .
C6 C 0.5066(2) 0.56068(17) 0.20019(17) 0.0539(6) Uani 1 1 d . . .
C7 C 0.54914(19) 0.52271(14) 0.30738(15) 0.0383(5) Uani 1 1 d . . .
F7A F 0.3663(4) 0.5394(4) 0.1524(3) 0.1081(15) Uani 0.50 1 d P . .
F7 F 0.5459(5) 0.6543(2) 0.2097(3) 0.1050(14) Uani 0.50 1 d P . .
F8A F 0.5946(4) 0.6486(3) 0.2156(3) 0.0901(13) Uani 0.50 1 d P . .
F8 F 0.5306(4) 0.5166(2) 0.1270(3) 0.1018(12) Uani 0.50 1 d P . .
C8 C 0.6520(2) 0.46588(15) 0.32993(16) 0.0434(5) Uani 1 1 d . . .
H8A H 0.6918 0.4505 0.2779 0.052 Uiso 1 1 calc R . .
F9A F 0.5265(4) 0.4880(2) 0.1208(2) 0.0598(9) Uani 0.50 1 d P . .
F9 F 0.3888(3) 0.5875(3) 0.1690(3) 0.0738(10) Uani 0.50 1 d P . .
C9 C 0.69922(17) 0.43049(14) 0.42599(15) 0.0344(4) Uani 1 1 d . . .
C10 C 0.81578(19) 0.37013(16) 0.44673(17) 0.0441(5) Uani 1 1 d . . .
F10A F 0.7722(3) 0.2690(2) 0.4342(3) 0.0644(10) Uani 0.50 1 d P . .
F10 F 0.9023(3) 0.3999(3) 0.5471(3) 0.0719(11) Uani 0.50 1 d P . .
F11A F 0.8777(3) 0.3768(3) 0.3759(3) 0.0729(11) Uani 0.50 1 d P . .
F11 F 0.8661(4) 0.3622(3) 0.3722(3) 0.0700(11) Uani 0.50 1 d P . .
F12A F 0.9259(3) 0.4177(3) 0.5366(4) 0.0903(15) Uani 0.50 1 d P . .
F12 F 0.7720(4) 0.2782(3) 0.4566(3) 0.0763(10) Uani 0.50 1 d P . .
Br1S Br 1.15247(7) 0.24663(6) 0.53780(7) 0.0977(2) Uani 0.50 1 d PD . 1
C1S C 1.0254(6) 0.1289(5) 0.4652(5) 0.089(2) Uani 0.50 1 d PD . 1
H1SA H 1.0222 0.1090 0.3929 0.107 Uiso 0.50 1 d PR . 1
H1SB H 0.9368 0.1401 0.4610 0.107 Uiso 0.50 1 d PR . 1
C2S C 1.0513(5) 0.0458(4) 0.5278(4) 0.0685(16) Uani 0.50 1 d PD . 1
H2SA H 1.0523 0.0631 0.5998 0.082 Uiso 0.50 1 d PR . 1
H2SB H 1.1388 0.0322 0.5316 0.082 Uiso 0.50 1 d PR . 1
C3S C 0.9408(12) -0.0456(8) 0.4517(15) 0.493(13) Uani 0.50 1 d PD . 1
H3SA H 0.9581 -0.0664 0.3873 0.592 Uiso 0.50 1 d PR . 1
H3SB H 0.8568 -0.0205 0.4302 0.592 Uiso 0.50 1 d PR . 1
C4S C 0.9178(13) -0.1443(9) 0.4972(8) 0.212(7) Uani 0.50 1 d PD . 1
H4SA H 0.8543 -0.1370 0.5320 0.255 Uiso 0.50 1 d PR . 1
H4SB H 1.0002 -0.1601 0.5455 0.255 Uiso 0.50 1 d PR . 1
C5S C 0.8494(5) -0.2158(8) 0.3712(7) 0.137(4) Uani 0.50 1 d PD . 1
H5SA H 0.8222 -0.2841 0.3803 0.206 Uiso 0.50 1 d PR . 1
H5SB H 0.7709 -0.1935 0.3252 0.206 Uiso 0.50 1 d PR . 1
H5SC H 0.9157 -0.2165 0.3386 0.206 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 91.10(5) . . ?
O2 Cu1 O1 88.90(5) 2 . ?
O2 Cu1 O1 88.90(5) . 2 ?
O2 Cu1 O1 91.10(5) 2 2 ?
O1 Cu1 O1 180.0 . 2 ?
O2 Cu1 O01 86.02(5) . 2 ?
O2 Cu1 O01 93.98(5) 2 2 ?
O1 Cu1 O01 81.21(5) . 2 ?
O1 Cu1 O01 98.79(5) 2 2 ?
O2 Cu1 O01 93.98(5) . . ?
O2 Cu1 O01 86.02(5) 2 . ?
O1 Cu1 O01 98.79(5) . . ?
O1 Cu1 O01 81.21(5) 2 . ?
O01 Cu1 O01 180.0 2 . ?
N1 O01 Cu1 123.60(11) . . ?
C2 O1 Cu1 124.17(12) . . ?
O01 N1 C07 124.85(15) . . ?
O01 N1 C01 122.10(13) . . ?
C07 N1 C01 111.91(14) . . ?
F1A C1 F2A 110.9(4) . . ?
F1A C1 F3 76.8(3) . . ?
F2A C1 F3 118.7(3) . . ?
F1A C1 F1 126.3(3) . . ?
F2A C1 F1 17.9(2) . . ?
F3 C1 F1 110.2(3) . . ?
F1A C1 F3A 106.2(4) . . ?
F2A C1 F3A 103.6(3) . . ?
F3 C1 F3A 29.6(3) . . ?
F1 C1 F3A 89.4(3) . . ?
F1A C1 F2 31.1(3) . . ?
F2A C1 F2 85.5(3) . . ?
F3 C1 F2 104.7(3) . . ?
F1 C1 F2 103.1(3) . . ?
F3A C1 F2 131.7(3) . . ?
F1A C1 C2 111.5(3) . . ?
F2A C1 C2 114.5(3) . . ?
F3 C1 C2 118.0(2) . . ?
F1 C1 C2 110.5(2) . . ?
F3A C1 C2 109.6(2) . . ?
F2 C1 C2 109.0(2) . . ?
N1 C01 C02 110.49(15) . . ?
N1 C01 C03 105.45(17) . . ?
C02 C01 C03 110.12(16) . . ?
N1 C01 C04 100.29(13) . . ?
C02 C01 C04 115.79(18) . . ?
C03 C01 C04 113.75(15) . . ?
F2 F1A C1 85.1(6) . . ?
F2 F1A F3 131.8(7) . . ?
C1 F1A F3 53.6(2) . . ?
C4 O2 Cu1 124.97(12) . . ?
O02 N2 C07 125.53(15) . . ?
O02 N2 C04 122.42(15) . . ?
C07 N2 C04 111.34(13) . . ?
O1 C2 C3 128.64(19) . . ?
O1 C2 C1 113.07(16) . . ?
C3 C2 C1 118.29(18) . . ?
F1A F2 C1 63.8(4) . . ?
F1A F2 F2A 102.0(5) . . ?
C1 F2 F2A 44.84(19) . . ?
C1 F2A F2 49.6(2) . . ?
C09 N3 N4 105.10(13) . . ?
C09 N3 Cu2 122.94(11) . . ?
N4 N3 Cu2 131.57(11) . . ?
C2 C3 C4 121.52(18) . . ?
F3A F3 C1 78.4(5) . . ?
F3A F3 F1A 127.5(6) . . ?
C1 F3 F1A 49.6(2) . . ?
F3 F3A C1 72.0(4) . . ?
C010 N4 N3 111.84(15) . . ?
C010 N4 C041 127.75(15) . . ?
N3 N4 C041 120.42(14) . . ?
N2 C04 C05 109.19(14) . . ?
N2 C04 C06 105.61(15) . . ?
C05 C04 C06 110.96(18) . . ?
N2 C04 C01 100.63(14) . . ?
C05 C04 C01 115.44(17) . . ?
C06 C04 C01 113.92(15) . . ?
O2 C4 C3 128.38(17) . . ?
O2 C4 C5 113.56(17) . . ?
C3 C4 C5 118.06(18) . . ?
F4 C5 F6A 100.6(4) . . ?
F4 C5 F4A 99.0(4) . . ?
F6A C5 F4A 117.7(3) . . ?
F4 C5 F6 110.5(4) . . ?
F6A C5 F6 12.3(3) . . ?
F4A C5 F6 107.9(2) . . ?
F4 C5 F5 110.4(4) . . ?
F6A C5 F5 108.4(3) . . ?
F4A C5 F5 12.8(3) . . ?
F6 C5 F5 97.6(3) . . ?
F4 C5 F5A 3.4(3) . . ?
F6A C5 F5A 101.5(3) . . ?
F4A C5 F5A 101.3(3) . . ?
F6 C5 F5A 111.8(3) . . ?
F5 C5 F5A 113.0(3) . . ?
F4 C5 C4 112.4(2) . . ?
F6A C5 C4 113.7(2) . . ?
F4A C5 C4 111.7(2) . . ?
F6 C5 C4 114.2(2) . . ?
F5 C5 C4 110.8(3) . . ?
F5A C5 C4 109.1(2) . . ?
N1 C07 N2 108.41(15) . . ?
N1 C07 C08 126.11(16) . . ?
N2 C07 C08 125.47(14) . . ?
C010 C08 C09 104.31(15) . . ?
C010 C08 C07 127.22(15) . . ?
C09 C08 C07 128.46(16) . . ?
N3 C09 C08 111.05(15) . . ?
N4 C010 C08 107.70(15) . . ?
C042 C041 N4 115.3(2) . . ?
C041 C042 C043 110.3(3) . . ?
C044 C043 C042 110.0(5) . . ?
O4 Cu2 O4 179.999(1) . 2_666 ?
O4 Cu2 O3 92.31(5) . . ?
O4 Cu2 O3 87.69(5) 2_666 . ?
O4 Cu2 O3 87.69(5) . 2_666 ?
O4 Cu2 O3 92.31(5) 2_666 2_666 ?
O3 Cu2 O3 179.998(1) . 2_666 ?
O4 Cu2 N3 84.57(5) . . ?
O4 Cu2 N3 95.43(5) 2_666 . ?
O3 Cu2 N3 86.49(5) . . ?
O3 Cu2 N3 93.51(5) 2_666 . ?
O4 Cu2 N3 95.43(5) . 2_666 ?
O4 Cu2 N3 84.57(5) 2_666 2_666 ?
O3 Cu2 N3 93.51(5) . 2_666 ?
O3 Cu2 N3 86.49(5) 2_666 2_666 ?
N3 Cu2 N3 180.00(7) . 2_666 ?
C7 O3 Cu2 123.17(12) . . ?
C9 O4 Cu2 124.69(12) . . ?
F8 C6 F7 106.7(3) . . ?
F8 C6 F9 113.5(3) . . ?
F7 C6 F9 81.5(3) . . ?
F8 C6 F8A 94.0(3) . . ?
F7 C6 F8A 22.5(3) . . ?
F9 C6 F8A 103.6(3) . . ?
F8 C6 F7A 99.0(3) . . ?
F7 C6 F7A 107.9(3) . . ?
F9 C6 F7A 27.2(3) . . ?
F8A C6 F7A 129.3(3) . . ?
F8 C6 F9A 12.8(2) . . ?
F7 C6 F9A 119.4(3) . . ?
F9 C6 F9A 115.3(3) . . ?
F8A C6 F9A 105.3(3) . . ?
F7A C6 F9A 95.9(3) . . ?
F8 C6 C7 118.8(2) . . ?
F7 C6 C7 114.9(2) . . ?
F9 C6 C7 115.2(2) . . ?
F8A C6 C7 107.9(2) . . ?
F7A C6 C7 107.9(2) . . ?
F9A C6 C7 108.6(2) . . ?
O3 C7 C8 128.33(19) . . ?
O3 C7 C6 113.62(18) . . ?
C8 C7 C6 118.04(19) . . ?
F9 F7A C6 69.2(5) . . ?
F8A F7 C6 90.6(7) . . ?
F8A F7 F9 140.1(7) . . ?
C6 F7 F9 50.7(2) . . ?
F7 F8A C6 66.9(6) . . ?
C7 C8 C9 121.98(19) . . ?
F7A F9 C6 83.6(6) . . ?
F7A F9 F7 129.8(7) . . ?
C6 F9 F7 47.8(2) . . ?
O4 C9 C8 128.42(18) . . ?
O4 C9 C10 112.40(17) . . ?
C8 C9 C10 119.16(18) . . ?
F11 C10 F10 117.1(3) . . ?
F11 C10 F12 109.3(3) . . ?
F10 C10 F12 95.0(3) . . ?
F11 C10 F10A 96.5(3) . . ?
F10 C10 F10A 105.0(3) . . ?
F12 C10 F10A 13.4(3) . . ?
F11 C10 F12A 102.4(3) . . ?
F10 C10 F12A 17.4(3) . . ?
F12 C10 F12A 109.7(3) . . ?
F10A C10 F12A 117.7(3) . . ?
F11 C10 F11A 8.6(3) . . ?
F10 C10 F11A 111.9(2) . . ?
F12 C10 F11A 117.4(3) . . ?
F10A C10 F11A 104.8(3) . . ?
F12A C10 F11A 96.2(3) . . ?
F11 C10 C9 114.6(2) . . ?
F10 C10 C9 110.1(2) . . ?
F12 C10 C9 108.7(2) . . ?
F10A C10 C9 112.43(19) . . ?
F12A C10 C9 112.0(2) . . ?
F11A C10 C9 112.3(2) . . ?
C5S Br1S C4S 74.5(6) 2_756 2_756 ?
C5S Br1S C1S 84.9(4) 2_756 . ?
C4S Br1S C1S 16.2(5) 2_756 . ?
C4S C1S C2S 72.9(13) 2_756 . ?
C4S C1S C3S 68.8(14) 2_756 2_756 ?
C2S C1S C3S 6.5(6) . 2_756 ?
C4S C1S Br1S 39.0(13) 2_756 . ?
C2S C1S Br1S 110.6(4) . . ?
C3S C1S Br1S 105.5(5) 2_756 . ?
C3S C2S C4S 116(3) 2_756 2_756 ?
C3S C2S C2S 106(3) 2_756 2_756 ?
C4S C2S C2S 134.6(7) 2_756 2_756 ?
C3S C2S C1S 133(3) 2_756 . ?
C4S C2S C1S 24.4(4) 2_756 . ?
C2S C2S C1S 110.5(5) 2_756 . ?
C3S C2S C3S 115(3) 2_756 . ?
C4S C2S C3S 125.9(8) 2_756 . ?
C2S C2S C3S 9.4(8) 2_756 . ?
C1S C2S C3S 102.3(6) . . ?
C2S C3S C2S 65(3) 2_756 . ?
C2S C3S C4S 56(3) 2_756 . ?
C2S C3S C4S 117.8(12) . . ?
C2S C3S C3S 57(2) 2_756 2_756 ?
C2S C3S C3S 8.2(6) . 2_756 ?
C4S C3S C3S 110.0(16) . 2_756 ?
C2S C3S C1S 40(3) 2_756 2_756 ?
C2S C3S C1S 97.0(9) . 2_756 ?
C4S C3S C1S 21.7(5) . 2_756 ?
C3S C3S C1S 89.6(13) 2_756 2_756 ?
C1S C4S C2S 82.6(14) 2_756 2_756 ?
C1S C4S Br1S 124.8(17) 2_756 2_756 ?
C2S C4S Br1S 149.0(8) 2_756 2_756 ?
C1S C4S C3S 89.5(16) 2_756 . ?
C2S C4S C3S 8.6(7) 2_756 . ?
Br1S C4S C3S 140.6(9) 2_756 . ?
C1S C4S C5S 139(2) 2_756 . ?
C2S C4S C5S 98.7(8) 2_756 . ?
Br1S C4S C5S 51.8(5) 2_756 . ?
C3S C4S C5S 90.1(8) . . ?
Br1S C5S C4S 53.7(5) 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 1.9576(12) . ?
Cu1 O2 1.9577(12) 2 ?
Cu1 O1 1.9780(13) . ?
Cu1 O1 1.9781(13) 2 ?
Cu1 O01 2.3246(13) 2 ?
Cu1 O01 2.3246(13) . ?
O01 N1 1.2979(18) . ?
O1 C2 1.251(2) . ?
N1 C07 1.335(2) . ?
N1 C01 1.502(2) . ?
C1 F1A 1.222(4) . ?
C1 F2A 1.256(5) . ?
C1 F3 1.290(4) . ?
C1 F1 1.322(4) . ?
C1 F3A 1.329(4) . ?
C1 F2 1.356(4) . ?
C1 C2 1.534(3) . ?
C01 C02 1.522(2) . ?
C01 C03 1.533(3) . ?
C01 C04 1.545(3) . ?
F1A F2 0.703(7) . ?
F1A F3 1.562(5) . ?
O2 C4 1.252(2) . ?
N2 O02 1.2686(18) . ?
N2 C07 1.363(2) . ?
N2 C04 1.502(2) . ?
C2 C3 1.375(3) . ?
F2 F2A 1.775(6) . ?
N3 C09 1.329(2) . ?
N3 N4 1.3631(19) . ?
N3 Cu2 2.4729(14) . ?
C3 C4 1.382(3) . ?
F3 F3A 0.670(6) . ?
N4 C010 1.325(2) . ?
N4 C041 1.463(3) . ?
C04 C05 1.512(3) . ?
C04 C06 1.525(3) . ?
C4 C5 1.530(3) . ?
F4 C5 1.198(5) . ?
F4A C5 1.274(4) . ?
F5 C5 1.347(4) . ?
C5 F6A 1.256(5) . ?
C5 F6 1.323(4) . ?
C5 F5A 1.399(4) . ?
C07 C08 1.435(2) . ?
C08 C010 1.385(3) . ?
C08 C09 1.404(2) . ?
C041 C042 1.416(4) . ?
C042 C043 1.601(6) . ?
C043 C044 1.220(6) . ?
Cu2 O4 1.9374(13) . ?
Cu2 O4 1.9374(13) 2_666 ?
Cu2 O3 1.9788(13) . ?
Cu2 O3 1.9788(13) 2_666 ?
Cu2 N3 2.4730(14) 2_666 ?
O3 C7 1.262(2) . ?
O4 C9 1.254(2) . ?
C6 F8 1.192(4) . ?
C6 F7 1.232(4) . ?
C6 F9 1.286(4) . ?
C6 F8A 1.339(4) . ?
C6 F7A 1.367(5) . ?
C6 F9A 1.421(4) . ?
C6 C7 1.529(3) . ?
C7 C8 1.378(3) . ?
F7A F9 0.629(6) . ?
F7 F8A 0.512(7) . ?
F7 F9 1.645(5) . ?
C8 C9 1.382(3) . ?
C9 C10 1.526(3) . ?
C10 F11 1.294(5) . ?
C10 F10 1.294(3) . ?
C10 F12 1.294(4) . ?
C10 F10A 1.328(4) . ?
C10 F12A 1.339(4) . ?
C10 F11A 1.347(4) . ?
Br1S C5S 1.352(10) 2_756 ?
Br1S C4S 1.387(11) 2_756 ?
Br1S C1S 1.811(5) . ?
C1S C4S 0.616(11) 2_756 ?
C1S C2S 1.479(8) . ?
C1S C3S 1.667(17) 2_756 ?
C2S C3S 0.26(2) 2_756 ?
C2S C4S 1.425(13) 2_756 ?
C2S C2S 1.427(10) 2_756 ?
C2S C3S 1.518(11) . ?
C3S C2S 0.26(2) 2_756 ?
C3S C4S 1.554(14) . ?
C3S C3S 1.64(2) 2_756 ?
C3S C1S 1.667(17) 2_756 ?
C4S C1S 0.616(11) 2_756 ?
C4S C2S 1.425(13) 2_756 ?
C4S Br1S 1.387(11) 2_756 ?
C4S C5S 1.658(11) . ?
C5S Br1S 1.352(10) 2_756 ?
