#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306257.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_4306257
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                98.581(7)
_cell_angle_beta                 111.841(6)
_cell_angle_gamma                96.648(7)
_cell_formula_units_Z            2
_cell_length_a                   10.815(5)
_cell_length_b                   13.360(6)
_cell_length_c                   13.549(6)
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.51
_cell_volume                     1765.2(14)
_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      240(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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0650
_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            13874
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             840
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.414
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0897P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3916
_reflns_number_total             5113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_57.cif
_cod_data_source_block           C5Br240
_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        1765.3(13)
_cod_original_formula_sum        'C26.50 H30.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306257
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 0.04169(18) Uani 1 2 d S . .
O01 O 0.0920(2) -0.01743(19) 0.17956(19) 0.0549(7) Uani 1 1 d . . .
O1 O 0.1100(2) -0.08236(18) -0.05683(19) 0.0491(6) Uani 1 1 d . . .
N1 N 0.2177(3) -0.0263(2) 0.2315(2) 0.0475(7) Uani 1 1 d . . .
C1 C 0.2574(5) -0.1250(4) -0.1387(4) 0.0731(13) Uani 1 1 d . . .
C01 C 0.2577(4) -0.1277(3) 0.2483(3) 0.0521(9) Uani 1 1 d . . .
F1 F 0.2931(11) -0.1974(9) -0.0838(9) 0.129(4) Uani 0.50 1 d P . .
F1A F 0.2095(12) -0.1283(9) -0.2387(7) 0.150(4) Uani 0.50 1 d P . .
O2 O 0.1288(2) 0.12768(18) 0.02683(18) 0.0493(6) Uani 1 1 d . . .
N2 N 0.4347(3) 0.0154(2) 0.3334(2) 0.0500(8) Uani 1 1 d . . .
O02 O 0.5514(2) 0.0689(2) 0.3917(2) 0.0618(7) Uani 1 1 d . . .
C2 C 0.2057(3) -0.0445(3) -0.0790(3) 0.0481(9) Uani 1 1 d . . .
C02 C 0.1843(4) -0.2097(3) 0.1432(3) 0.0666(11) Uani 1 1 d . . .
H02A H 0.0878 -0.2224 0.1265 0.100 Uiso 1 1 calc R . .
H02B H 0.2187 -0.2731 0.1526 0.100 Uiso 1 1 calc R . .
H02C H 0.2000 -0.1856 0.0840 0.100 Uiso 1 1 calc R . .
F2 F 0.1514(8) -0.1786(8) -0.2292(8) 0.114(3) Uani 0.50 1 d P . .
F2A F 0.2446(13) -0.2097(7) -0.1161(12) 0.140(5) Uani 0.50 1 d P . .
N3 N 0.3600(3) 0.3310(2) 0.3802(2) 0.0484(7) Uani 1 1 d . . .
C3 C 0.2657(4) 0.0576(3) -0.0569(3) 0.0575(10) Uani 1 1 d . . .
H3A H 0.3374 0.0749 -0.0781 0.069 Uiso 1 1 calc R . .
C03 C 0.2105(4) -0.1566(3) 0.3363(3) 0.0735(12) Uani 1 1 d . . .
H03A H 0.1122 -0.1735 0.3065 0.110 Uiso 1 1 calc R . .
H03B H 0.2420 -0.0988 0.3977 0.110 Uiso 1 1 calc R . .
H03C H 0.2475 -0.2157 0.3601 0.110 Uiso 1 1 calc R . .
F3 F 0.3494(11) -0.0914(8) -0.1714(9) 0.148(4) Uani 0.50 1 d P . .
F3A F 0.3904(8) -0.0978(8) -0.1082(8) 0.113(3) Uani 0.50 1 d P . .
N4 N 0.2263(3) 0.3024(2) 0.3129(2) 0.0525(8) Uani 1 1 d . . .
C04 C 0.4123(4) -0.0982(3) 0.2876(3) 0.0500(9) Uani 1 1 d . . .
C4 C 0.2240(4) 0.1355(3) -0.0045(3) 0.0499(9) Uani 1 1 d . . .
F4 F 0.2365(11) 0.2995(8) -0.0165(15) 0.188(7) Uani 0.50 1 d P . .
F4A F 0.3373(11) 0.2931(8) 0.1169(8) 0.107(3) Uani 0.50 1 d P . .
F5 F 0.3771(13) 0.2738(10) 0.1227(9) 0.157(6) Uani 0.50 1 d P . .
C5 C 0.3005(5) 0.2461(4) 0.0188(4) 0.0713(12) Uani 1 1 d . . .
C05 C 0.4954(4) -0.1506(3) 0.3759(3) 0.0694(12) Uani 1 1 d . . .
H05A H 0.5911 -0.1281 0.3938 0.104 Uiso 1 1 calc R . .
H05B H 0.4713 -0.2247 0.3498 0.104 Uiso 1 1 calc R . .
H05C H 0.4765 -0.1323 0.4402 0.104 Uiso 1 1 calc R . .
F5A F 0.1984(10) 0.3114(8) -0.0283(8) 0.101(3) Uani 0.50 1 d P . .
F6 F 0.4105(9) 0.2549(8) -0.0040(10) 0.100(4) Uani 0.50 1 d P . .
C06 C 0.4639(4) -0.1060(3) 0.1957(3) 0.0644(11) Uani 1 1 d . . .
H06A H 0.5619 -0.0868 0.2267 0.097 Uiso 1 1 calc R . .
H06B H 0.4251 -0.0600 0.1485 0.097 Uiso 1 1 calc R . .
H06C H 0.4370 -0.1762 0.1540 0.097 Uiso 1 1 calc R . .
F6A F 0.3679(11) 0.2598(9) -0.0370(10) 0.114(4) Uani 0.50 1 d P . .
C07 C 0.3192(3) 0.0535(3) 0.2917(3) 0.0444(8) Uani 1 1 d . . .
C08 C 0.3078(3) 0.1595(3) 0.3122(3) 0.0420(8) Uani 1 1 d . . .
C09 C 0.4091(4) 0.2446(3) 0.3789(3) 0.0459(9) Uani 1 1 d . . .
H09A H 0.5002 0.2407 0.4176 0.055 Uiso 1 1 calc R . .
C010 C 0.1914(4) 0.2019(3) 0.2721(3) 0.0514(9) Uani 1 1 d . . .
H01A H 0.1044 0.1658 0.2248 0.062 Uiso 1 1 calc R . .
C041 C 0.1373(4) 0.3789(3) 0.2923(4) 0.0733(13) Uani 1 1 d . . .
H04A H 0.0644 0.3606 0.3165 0.088 Uiso 1 1 calc R . .
H04B H 0.1899 0.4463 0.3366 0.088 Uiso 1 1 calc R . .
C042 C 0.0785(7) 0.3879(5) 0.1825(5) 0.142(3) Uani 1 1 d . . .
H04C H 0.0103 0.3261 0.1396 0.170 Uiso 1 1 calc R . .
H04D H 0.1486 0.3935 0.1530 0.170 Uiso 1 1 calc R . .
C043 C 0.0063(10) 0.4910(10) 0.1725(8) 0.210(5) Uani 1 1 d . . .
H04E H 0.0269 0.5324 0.2447 0.252 Uiso 1 1 calc R . .
H04N H 0.0381 0.5339 0.1308 0.252 Uiso 1 1 calc R . .
C044 C -0.1035(12) 0.4602(9) 0.1298(14) 0.285(8) Uani 1 1 d . . .
H04F H -0.1525 0.5168 0.1213 0.428 Uiso 1 1 calc R . .
H04G H -0.1327 0.4174 0.1719 0.428 Uiso 1 1 calc R . .
H04H H -0.1217 0.4192 0.0588 0.428 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.5000 0.5000 0.04792(19) Uani 1 2 d S . .
O3 O 0.4806(2) 0.54790(18) 0.36476(19) 0.0509(6) Uani 1 1 d . . .
O4 O 0.6536(2) 0.43709(18) 0.50128(19) 0.0478(6) Uani 1 1 d . . .
C6 C 0.4992(5) 0.5573(4) 0.1993(4) 0.0734(12) Uani 1 1 d . . .
C7 C 0.5436(4) 0.5205(3) 0.3072(3) 0.0534(10) Uani 1 1 d . . .
F7A F 0.3669(12) 0.5368(10) 0.1498(10) 0.134(5) Uani 0.50 1 d P . .
F7 F 0.5347(12) 0.6509(6) 0.2097(8) 0.105(3) Uani 0.50 1 d P . .
F8A F 0.5918(12) 0.6433(10) 0.2139(10) 0.136(5) Uani 0.50 1 d P . .
F8 F 0.5243(16) 0.5162(9) 0.1332(8) 0.173(5) Uani 0.50 1 d P . .
C8 C 0.6459(4) 0.4636(3) 0.3303(3) 0.0609(10) Uani 1 1 d . . .
H8A H 0.6841 0.4486 0.2791 0.073 Uiso 1 1 calc R . .
F9A F 0.5193(10) 0.4880(7) 0.1163(7) 0.087(2) Uani 0.50 1 d P . .
F9 F 0.3845(16) 0.5873(12) 0.1709(10) 0.147(5) Uani 0.50 1 d P . .
C9 C 0.6944(3) 0.4278(3) 0.4260(3) 0.0483(9) Uani 1 1 d . . .
C10 C 0.8098(4) 0.3675(3) 0.4460(4) 0.0627(11) Uani 1 1 d . . .
F10A F 0.7654(11) 0.2685(8) 0.4294(11) 0.108(5) Uani 0.50 1 d P . .
F10 F 0.9009(11) 0.3900(10) 0.5468(8) 0.113(4) Uani 0.50 1 d P . .
F11A F 0.8712(8) 0.3814(9) 0.3792(10) 0.108(4) Uani 0.50 1 d P . .
F11 F 0.8582(13) 0.3527(10) 0.3715(8) 0.113(4) Uani 0.50 1 d P . .
F12A F 0.9146(11) 0.4221(11) 0.5301(12) 0.144(6) Uani 0.50 1 d P . .
F12 F 0.7754(14) 0.2794(10) 0.4628(12) 0.114(4) Uani 0.50 1 d P . .
Br1S Br 1.1501(2) 0.2414(2) 0.5423(2) 0.1952(9) Uani 0.50 1 d PD . 1
C1S C 1.0300(15) 0.1253(11) 0.4782(15) 0.172(8) Uani 0.50 1 d PD . 1
H1SA H 1.0269 0.1054 0.4058 0.207 Uiso 0.50 1 d PR . 1
H1SB H 0.9414 0.1365 0.4740 0.207 Uiso 0.50 1 d PR . 1
C2S C 1.0638(18) 0.0335(14) 0.5199(19) 0.209(10) Uani 0.50 1 d PD . 1
H2SA H 1.0647 0.0508 0.5919 0.250 Uiso 0.50 1 d PR . 1
H2SB H 1.1512 0.0199 0.5237 0.250 Uiso 0.50 1 d PR . 1
C3S C 0.950(3) -0.0472(15) 0.4290(19) 0.90(3) Uani 0.50 1 d PD . 1
H3SA H 0.9675 -0.0680 0.3647 1.074 Uiso 0.50 1 d PR . 1
H3SB H 0.8662 -0.0220 0.4075 1.074 Uiso 0.50 1 d PR . 1
C4S C 0.896(2) -0.1377(16) 0.4624(19) 0.48(4) Uani 0.50 1 d PD . 1
H4SA H 0.8321 -0.1304 0.4972 0.571 Uiso 0.50 1 d PR . 1
H4SB H 0.9780 -0.1536 0.5107 0.571 Uiso 0.50 1 d PR . 1
C5S C 0.8454(9) -0.2149(12) 0.3526(9) 0.100(4) Uani 0.50 1 d PD . 1
H5SA H 0.8182 -0.2833 0.3617 0.151 Uiso 0.50 1 d PR . 1
H5SB H 0.7670 -0.1926 0.3065 0.151 Uiso 0.50 1 d PR . 1
H5SC H 0.9118 -0.2156 0.3200 0.151 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 89.06(10) 2 . ?
O2 Cu1 O1 90.94(10) . . ?
O2 Cu1 O1 90.94(10) 2 2 ?
O2 Cu1 O1 89.06(10) . 2 ?
O1 Cu1 O1 180.0 . 2 ?
O2 Cu1 O01 86.39(9) 2 . ?
O2 Cu1 O01 93.61(9) . . ?
O1 Cu1 O01 98.65(9) . . ?
O1 Cu1 O01 81.35(9) 2 . ?
O2 Cu1 O01 93.61(9) 2 2 ?
O2 Cu1 O01 86.39(9) . 2 ?
O1 Cu1 O01 81.35(9) . 2 ?
O1 Cu1 O01 98.65(9) 2 2 ?
O01 Cu1 O01 180.0 . 2 ?
N1 O01 Cu1 124.5(2) . . ?
C2 O1 Cu1 124.3(2) . . ?
O01 N1 C07 124.2(3) . . ?
O01 N1 C01 122.4(3) . . ?
C07 N1 C01 112.3(3) . . ?
F2A C1 F1A 113.2(9) . . ?
F2A C1 F3 123.7(8) . . ?
F1A C1 F3 68.1(7) . . ?
F2A C1 F1 23.8(8) . . ?
F1A C1 F1 130.9(8) . . ?
F3 C1 F1 111.2(8) . . ?
F2A C1 F3A 103.6(8) . . ?
F1A C1 F3A 104.3(8) . . ?
F3 C1 F3A 36.8(7) . . ?
F1 C1 F3A 82.9(7) . . ?
F2A C1 F2 78.7(8) . . ?
F1A C1 F2 41.2(7) . . ?
F3 C1 F2 105.8(7) . . ?
F1 C1 F2 101.8(7) . . ?
F3A C1 F2 136.6(7) . . ?
F2A C1 C2 113.8(7) . . ?
F1A C1 C2 111.3(6) . . ?
F3 C1 C2 117.1(6) . . ?
F1 C1 C2 111.3(7) . . ?
F3A C1 C2 109.9(5) . . ?
F2 C1 C2 108.3(6) . . ?
N1 C01 C02 110.3(3) . . ?
N1 C01 C04 100.5(3) . . ?
C02 C01 C04 116.6(3) . . ?
N1 C01 C03 105.6(3) . . ?
C02 C01 C03 109.2(3) . . ?
C04 C01 C03 113.8(3) . . ?
F2A F1 C1 68.3(19) . . ?
F2A F1 F3A 111(2) . . ?
C1 F1 F3A 48.9(5) . . ?
F2 F1A C1 75.5(11) . . ?
F2 F1A F3 126.9(14) . . ?
C1 F1A F3 57.4(6) . . ?
C4 O2 Cu1 125.2(2) . . ?
O02 N2 C07 125.3(3) . . ?
O02 N2 C04 122.7(3) . . ?
C07 N2 C04 111.3(3) . . ?
O1 C2 C3 128.1(3) . . ?
O1 C2 C1 113.3(3) . . ?
C3 C2 C1 118.6(3) . . ?
F1A F2 C1 63.3(8) . . ?
F1A F2 F2A 103.9(11) . . ?
C1 F2 F2A 47.0(5) . . ?
F1 F2A C1 87.9(19) . . ?
F1 F2A F2 140(2) . . ?
C1 F2A F2 54.2(7) . . ?
C09 N3 N4 105.0(3) . . ?
C09 N3 Cu2 122.6(2) . . ?
N4 N3 Cu2 132.2(2) . . ?
C2 C3 C4 122.3(3) . . ?
F3A F3 C1 73.9(11) . . ?
F3A F3 F1A 127.4(14) . . ?
C1 F3 F1A 54.5(6) . . ?
F3 F3A C1 69.3(10) . . ?
F3 F3A F1 107.8(13) . . ?
C1 F3A F1 48.2(5) . . ?
C010 N4 N3 112.1(3) . . ?
C010 N4 C041 126.9(3) . . ?
N3 N4 C041 121.0(3) . . ?
N2 C04 C05 109.4(3) . . ?
N2 C04 C06 105.4(3) . . ?
C05 C04 C06 110.0(3) . . ?
N2 C04 C01 100.9(3) . . ?
C05 C04 C01 115.8(3) . . ?
C06 C04 C01 114.2(3) . . ?
O2 C4 C3 127.9(3) . . ?
O2 C4 C5 114.1(3) . . ?
C3 C4 C5 118.0(3) . . ?
C5 F4 F6A 48.1(7) . . ?
C5 F4 F4A 46.4(8) . . ?
F6A F4 F4A 80.8(7) . . ?
F5 F4A C5 82(2) . . ?
F5 F4A F4 118(3) . . ?
C5 F4A F4 38.3(6) . . ?
F4A F5 C5 75(2) . . ?
F4 C5 F6A 91.3(12) . . ?
F4 C5 F4A 95.4(11) . . ?
F6A C5 F4A 123.5(8) . . ?
F4 C5 F5 116.4(12) . . ?
F6A C5 F5 111.1(9) . . ?
F4A C5 F5 22.9(10) . . ?
F4 C5 F6 110.5(11) . . ?
F6A C5 F6 23.3(9) . . ?
F4A C5 F6 106.9(7) . . ?
F5 C5 F6 90.1(9) . . ?
F4 C5 F5A 7.0(10) . . ?
F6A C5 F5A 97.2(8) . . ?
F4A C5 F5A 95.2(7) . . ?
F5 C5 F5A 117.3(9) . . ?
F6 C5 F5A 117.1(7) . . ?
F4 C5 C4 114.0(7) . . ?
F6A C5 C4 114.6(7) . . ?
F4A C5 C4 113.1(6) . . ?
F5 C5 C4 108.6(7) . . ?
F6 C5 C4 115.0(6) . . ?
F5A C5 C4 107.9(5) . . ?
F6A F6 C5 69(2) . . ?
F6 F6A C5 88(3) . . ?
F6 F6A F4 121(3) . . ?
C5 F6A F4 40.6(7) . . ?
N1 C07 N2 107.9(3) . . ?
N1 C07 C08 126.5(3) . . ?
N2 C07 C08 125.6(3) . . ?
C010 C08 C09 103.9(3) . . ?
C010 C08 C07 127.5(3) . . ?
C09 C08 C07 128.5(3) . . ?
N3 C09 C08 111.5(3) . . ?
N4 C010 C08 107.4(3) . . ?
C042 C041 N4 114.8(4) . . ?
C041 C042 C043 110.4(5) . . ?
C044 C043 C042 105.0(13) . . ?
O4 Cu2 O4 179.998(1) . 2_666 ?
O4 Cu2 O3 92.38(10) . . ?
O4 Cu2 O3 87.62(10) 2_666 . ?
O4 Cu2 O3 87.63(10) . 2_666 ?
O4 Cu2 O3 92.38(10) 2_666 2_666 ?
O3 Cu2 O3 180.00(12) . 2_666 ?
O4 Cu2 N3 84.64(10) . . ?
O4 Cu2 N3 95.36(10) 2_666 . ?
O3 Cu2 N3 86.75(10) . . ?
O3 Cu2 N3 93.25(10) 2_666 . ?
C7 O3 Cu2 123.6(2) . . ?
C9 O4 Cu2 124.9(2) . . ?
F8 C6 F7 108.3(9) . . ?
F8 C6 F9 117.2(10) . . ?
F7 C6 F9 78.6(9) . . ?
F8 C6 F7A 98.6(10) . . ?
F7 C6 F7A 106.7(9) . . ?
F9 C6 F7A 29.8(10) . . ?
F8 C6 F8A 91.0(10) . . ?
F7 C6 F8A 26.9(9) . . ?
F9 C6 F8A 104.8(10) . . ?
F7A C6 F8A 131.1(9) . . ?
F8 C6 F9A 10.0(10) . . ?
F7 C6 F9A 118.2(7) . . ?
F9 C6 F9A 116.3(8) . . ?
F7A C6 F9A 94.0(8) . . ?
F8A C6 F9A 100.7(7) . . ?
F8 C6 C7 117.6(7) . . ?
F7 C6 C7 113.9(6) . . ?
F9 C6 C7 114.6(7) . . ?
F7A C6 C7 110.2(7) . . ?
F8A C6 C7 107.1(6) . . ?
F9A C6 C7 111.6(5) . . ?
O3 C7 C8 127.9(4) . . ?
O3 C7 C6 114.0(4) . . ?
C8 C7 C6 118.1(4) . . ?
F9 F7A C6 73(2) . . ?
F8A F7 C6 88.9(19) . . ?
F8A F7 F9 139(2) . . ?
C6 F7 F9 52.1(7) . . ?
F7 F8A C6 64.2(17) . . ?
F7 F8A F8 91.9(18) . . ?
C6 F8A F8 38.8(6) . . ?
C6 F8 F8A 50.3(6) . . ?
C7 C8 C9 122.6(3) . . ?
F7A F9 C6 77(2) . . ?
F7A F9 F7 124(2) . . ?
C6 F9 F7 49.3(7) . . ?
O4 C9 C8 127.8(3) . . ?
O4 C9 C10 113.1(3) . . ?
C8 C9 C10 119.1(3) . . ?
F12 C10 F11 107.1(9) . . ?
F12 C10 F10 87.5(9) . . ?
F11 C10 F10 115.2(8) . . ?
F12 C10 F10A 18.8(11) . . ?
F11 C10 F10A 91.2(9) . . ?
F10 C10 F10A 103.6(9) . . ?
F12 C10 F12A 111.0(10) . . ?
F11 C10 F12A 102.6(10) . . ?
F10 C10 F12A 23.9(11) . . ?
F10A C10 F12A 125.8(10) . . ?
F12 C10 F11A 123.1(9) . . ?
F11 C10 F11A 16.5(9) . . ?
F10 C10 F11A 109.2(8) . . ?
F10A C10 F11A 107.7(9) . . ?
F12A C10 F11A 91.9(9) . . ?
F12 C10 C9 110.7(7) . . ?
F11 C10 C9 117.7(7) . . ?
F10 C10 C9 114.2(6) . . ?
F10A C10 C9 111.4(6) . . ?
F12A C10 C9 107.4(7) . . ?
F11A C10 C9 110.4(6) . . ?
F12A F10 C10 77(2) . . ?
F12A F10 F12 122(2) . . ?
C10 F10 F12 45.2(6) . . ?
F10 F12A C10 79(2) . . ?
C10 F12 F10 47.3(6) . . ?
C4S Br1S C5S 64.2(9) 2_756 2_756 ?
C4S Br1S C1S 29.3(12) 2_756 . ?
C5S Br1S C1S 85.9(8) 2_756 . ?
C4S C1S C2S 66.5(19) 2_756 . ?
C4S C1S C3S 60(2) 2_756 2_756 ?
C2S C1S C3S 26.1(13) . 2_756 ?
C4S C1S Br1S 51.1(17) 2_756 . ?
C2S C1S Br1S 117.3(11) . . ?
C3S C1S Br1S 108.4(11) 2_756 . ?
C3S C2S C4S 83(2) 2_756 2_756 ?
C3S C2S C2S 84(3) 2_756 2_756 ?
C4S C2S C2S 135(3) 2_756 2_756 ?
C3S C2S C1S 97(3) 2_756 . ?
C4S C2S C1S 36.1(12) 2_756 . ?
C2S C2S C1S 103(2) 2_756 . ?
C3S C2S C3S 113(3) 2_756 . ?
C4S C2S C3S 134.8(18) 2_756 . ?
C2S C2S C3S 29.6(14) 2_756 . ?
C1S C2S C3S 98.8(13) . . ?
C2S C3S C4S 66(2) 2_756 . ?
C2S C3S C2S 67(3) 2_756 . ?
C4S C3S C2S 116.4(18) . . ?
C2S C3S C1S 57(2) 2_756 2_756 ?
C4S C3S C1S 30.7(10) . 2_756 ?
C2S C3S C1S 87.3(14) . 2_756 ?
C2S C3S C3S 46(2) 2_756 2_756 ?
C4S C3S C3S 100.9(18) . 2_756 ?
C2S C3S C3S 20.8(10) . 2_756 ?
C1S C3S C3S 75.7(15) 2_756 2_756 ?
C1S C4S C2S 77.4(17) 2_756 2_756 ?
C1S C4S Br1S 100(3) 2_756 2_756 ?
C2S C4S Br1S 172(2) 2_756 2_756 ?
C1S C4S C3S 89(2) 2_756 . ?
C2S C4S C3S 30.6(14) 2_756 . ?
Br1S C4S C3S 158(2) 2_756 . ?
C1S C4S C5S 133(3) 2_756 . ?
C2S C4S C5S 126(2) 2_756 . ?
Br1S C4S C5S 61.2(9) 2_756 . ?
C3S C4S C5S 97.9(17) . . ?
Br1S C5S C4S 54.7(9) 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 1.967(2) 2 ?
Cu1 O2 1.967(2) . ?
Cu1 O1 1.988(2) . ?
Cu1 O1 1.988(2) 2 ?
Cu1 O01 2.320(3) . ?
Cu1 O01 2.320(3) 2 ?
O01 N1 1.307(3) . ?
O1 C2 1.253(4) . ?
N1 C07 1.345(4) . ?
N1 C01 1.493(5) . ?
C1 F2A 1.221(11) . ?
C1 F1A 1.250(10) . ?
C1 F3 1.293(10) . ?
C1 F1 1.313(11) . ?
C1 F3A 1.328(9) . ?
C1 F2 1.354(9) . ?
C1 C2 1.531(6) . ?
C01 C02 1.533(5) . ?
C01 C04 1.536(5) . ?
C01 C03 1.541(5) . ?
F1 F2A 0.530(18) . ?
F1 F3A 1.748(15) . ?
F1A F2 0.922(14) . ?
F1A F3 1.425(13) . ?
O2 C4 1.251(4) . ?
N2 O02 1.268(4) . ?
N2 C07 1.359(4) . ?
N2 C04 1.507(4) . ?
C2 C3 1.378(5) . ?
F2 F2A 1.637(16) . ?
N3 C09 1.326(4) . ?
N3 N4 1.362(4) . ?
N3 Cu2 2.512(3) . ?
C3 C4 1.384(5) . ?
F3 F3A 0.828(15) . ?
N4 C010 1.326(4) . ?
N4 C041 1.470(5) . ?
C04 C05 1.524(5) . ?
C04 C06 1.537(5) . ?
C4 C5 1.534(5) . ?
F4 C5 1.089(12) . ?
F4 F6A 1.674(19) . ?
F4 F4A 1.751(19) . ?
F4A F5 0.51(2) . ?
F4A C5 1.273(11) . ?
F5 C5 1.308(11) . ?
C5 F6A 1.246(12) . ?
C5 F6 1.333(12) . ?
C5 F5A 1.501(11) . ?
F6 F6A 0.528(19) . ?
C07 C08 1.431(5) . ?
C08 C010 1.396(5) . ?
C08 C09 1.406(5) . ?
C041 C042 1.415(7) . ?
C042 C043 1.658(12) . ?
C043 C044 1.104(12) . ?
Cu2 O4 1.942(2) . ?
Cu2 O4 1.942(2) 2_666 ?
Cu2 O3 1.976(2) . ?
Cu2 O3 1.976(2) 2_666 ?
O3 C7 1.255(4) . ?
O4 C9 1.249(4) . ?
C6 F8 1.116(12) . ?
C6 F7 1.236(10) . ?
C6 F9 1.285(14) . ?
C6 F7A 1.308(12) . ?
C6 F8A 1.372(13) . ?
C6 F9A 1.446(9) . ?
C6 C7 1.534(6) . ?
C7 C8 1.381(5) . ?
F7A F9 0.67(2) . ?
F7 F8A 0.62(2) . ?
F7 F9 1.596(18) . ?
F8A F8 1.783(16) . ?
C8 C9 1.388(5) . ?
C9 C10 1.526(5) . ?
C10 F12 1.272(13) . ?
C10 F11 1.300(11) . ?
C10 F10 1.317(11) . ?
C10 F10A 1.309(11) . ?
C10 F12A 1.310(12) . ?
C10 F11A 1.327(12) . ?
F10 F12A 0.55(3) . ?
F10 F12 1.790(17) . ?
Br1S C4S 1.399(19) 2_756 ?
Br1S C5S 1.502(12) 2_756 ?
Br1S C1S 1.771(13) . ?
C1S C4S 0.88(3) 2_756 ?
C1S C2S 1.454(17) . ?
C1S C3S 1.72(3) 2_756 ?
C2S C3S 0.76(3) 2_756 ?
C2S C4S 1.37(3) 2_756 ?
C2S C2S 1.42(3) 2_756 ?
C2S C3S 1.536(18) . ?
C3S C2S 0.76(3) 2_756 ?
C3S C4S 1.487(17) . ?
C3S C1S 1.72(3) 2_756 ?
C3S C3S 1.97(4) 2_756 ?
C4S C1S 0.88(3) 2_756 ?
C4S C2S 1.37(3) 2_756 ?
C4S Br1S 1.399(19) 2_756 ?
C4S C5S 1.543(19) . ?
C5S Br1S 1.502(12) 2_756 ?
