#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306258.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_4306258
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                98.592(14)
_cell_angle_beta                 112.227(13)
_cell_angle_gamma                96.417(14)
_cell_formula_units_Z            2
_cell_length_a                   10.917(9)
_cell_length_b                   13.397(11)
_cell_length_c                   13.600(11)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.50
_cell_volume                     1790(3)
_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 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            11949
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.206
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2622
_reflns_number_total             4780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_58.cif
_cod_data_source_block           C5Br295
_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        1790(2)
_cod_original_formula_sum        'C26.50 H30.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306258
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 0.0533(2) Uani 1 2 d S . .
O01 O 0.0960(3) -0.0168(2) 0.1806(2) 0.0670(9) Uani 1 1 d . . .
O1 O 0.1078(3) -0.0821(2) -0.0580(2) 0.0627(8) Uani 1 1 d . . .
N1 N 0.2197(4) -0.0244(3) 0.2316(3) 0.0571(10) Uani 1 1 d . . .
C1 C 0.2529(6) -0.1232(5) -0.1395(5) 0.0855(17) Uani 1 1 d . . .
C01 C 0.2603(5) -0.1259(3) 0.2488(4) 0.0646(13) Uani 1 1 d . . .
F1 F 0.2915(13) -0.1913(9) -0.0824(10) 0.134(4) Uani 0.50 1 d P . .
F1A F 0.2149(14) -0.1238(11) -0.2356(9) 0.163(5) Uani 0.50 1 d P . .
O2 O 0.1252(3) 0.1271(2) 0.0257(2) 0.0621(8) Uani 1 1 d . . .
N2 N 0.4328(4) 0.0169(3) 0.3323(3) 0.0609(10) Uani 1 1 d . . .
O02 O 0.5498(3) 0.0700(3) 0.3907(3) 0.0799(10) Uani 1 1 d . . .
C2 C 0.2018(5) -0.0438(4) -0.0801(4) 0.0607(12) Uani 1 1 d . . .
C02 C 0.1870(6) -0.2074(4) 0.1431(4) 0.0841(16) Uani 1 1 d . . .
H02A H 0.0923 -0.2200 0.1264 0.126 Uiso 1 1 calc R . .
H02B H 0.2211 -0.2699 0.1519 0.126 Uiso 1 1 calc R . .
H02C H 0.2018 -0.1830 0.0849 0.126 Uiso 1 1 calc R . .
F2 F 0.1466(10) -0.1756(10) -0.2297(10) 0.130(4) Uani 0.50 1 d P . .
F2A F 0.2315(17) -0.2140(8) -0.1294(15) 0.165(7) Uani 0.50 1 d P . .
N3 N 0.3582(4) 0.3307(3) 0.3811(3) 0.0617(10) Uani 1 1 d . . .
C3 C 0.2614(5) 0.0575(4) -0.0576(4) 0.0721(14) Uani 1 1 d . . .
H3A H 0.3319 0.0745 -0.0781 0.087 Uiso 1 1 calc R . .
C03 C 0.2147(6) -0.1549(4) 0.3362(4) 0.0904(17) Uani 1 1 d . . .
H03A H 0.1182 -0.1714 0.3068 0.136 Uiso 1 1 calc R . .
H03B H 0.2459 -0.0981 0.3971 0.136 Uiso 1 1 calc R . .
H03C H 0.2514 -0.2133 0.3595 0.136 Uiso 1 1 calc R . .
F3 F 0.3374(14) -0.0916(9) -0.1773(11) 0.163(5) Uani 0.50 1 d P . .
F3A F 0.3873(10) -0.0964(10) -0.1050(9) 0.136(5) Uani 0.50 1 d P . .
N4 N 0.2259(4) 0.3018(3) 0.3152(3) 0.0678(11) Uani 1 1 d . . .
C04 C 0.4148(5) -0.0972(3) 0.2879(4) 0.0613(12) Uani 1 1 d . . .
C4 C 0.2202(5) 0.1353(3) -0.0055(4) 0.0625(13) Uani 1 1 d . . .
F4 F 0.2374(15) 0.2945(10) -0.015(2) 0.247(12) Uani 0.50 1 d P . .
F4A F 0.3269(15) 0.2940(9) 0.1137(11) 0.140(5) Uani 0.50 1 d P . .
F5 F 0.3817(18) 0.2688(13) 0.1207(12) 0.197(9) Uani 0.50 1 d P . .
C5 C 0.2985(8) 0.2453(5) 0.0202(7) 0.099(2) Uani 1 1 d . . .
C05 C 0.4962(6) -0.1474(4) 0.3761(4) 0.0855(16) Uani 1 1 d . . .
H05A H 0.5903 -0.1256 0.3940 0.128 Uiso 1 1 calc R . .
H05B H 0.4727 -0.2207 0.3515 0.128 Uiso 1 1 calc R . .
H05C H 0.4778 -0.1281 0.4393 0.128 Uiso 1 1 calc R . .
F5A F 0.1920(14) 0.3125(9) -0.0252(11) 0.134(4) Uani 0.50 1 d P . .
F6 F 0.4063(12) 0.2513(10) -0.0013(13) 0.126(5) Uani 0.50 1 d P . .
C06 C 0.4654(6) -0.1029(4) 0.1969(4) 0.0845(16) Uani 1 1 d . . .
H06A H 0.5618 -0.0839 0.2278 0.127 Uiso 1 1 calc R . .
H06B H 0.4270 -0.0566 0.1512 0.127 Uiso 1 1 calc R . .
H06C H 0.4392 -0.1717 0.1545 0.127 Uiso 1 1 calc R . .
F6A F 0.3554(16) 0.2632(11) -0.0404(12) 0.129(5) Uani 0.50 1 d P . .
C07 C 0.3201(5) 0.0538(3) 0.2917(3) 0.0521(11) Uani 1 1 d . . .
C08 C 0.3074(5) 0.1599(3) 0.3129(3) 0.0536(11) Uani 1 1 d . . .
C09 C 0.4068(5) 0.2446(3) 0.3797(4) 0.0576(12) Uani 1 1 d . . .
H09A H 0.4963 0.2408 0.4185 0.069 Uiso 1 1 calc R . .
C010 C 0.1925(5) 0.2018(4) 0.2732(4) 0.0661(13) Uani 1 1 d . . .
H01A H 0.1073 0.1662 0.2257 0.079 Uiso 1 1 calc R . .
C041 C 0.1366(6) 0.3773(4) 0.2960(5) 0.0934(18) Uani 1 1 d . . .
H04A H 0.0645 0.3574 0.3183 0.112 Uiso 1 1 calc R . .
H04B H 0.1872 0.4435 0.3413 0.112 Uiso 1 1 calc R . .
C042 C 0.0801(10) 0.3881(6) 0.1882(7) 0.161(3) Uani 1 1 d . . .
H04C H 0.0152 0.3268 0.1435 0.193 Uiso 1 1 calc R . .
H04D H 0.1498 0.3974 0.1607 0.193 Uiso 1 1 calc R . .
C043 C 0.0018(16) 0.4937(14) 0.1827(11) 0.246(8) Uani 1 1 d . . .
H04E H 0.0010 0.5226 0.2522 0.296 Uiso 1 1 calc R . .
H04N H 0.0421 0.5467 0.1569 0.296 Uiso 1 1 calc R . .
C044 C -0.0953(19) 0.4568(12) 0.1250(16) 0.304(11) Uani 1 1 d . . .
H04F H -0.1536 0.5063 0.1108 0.457 Uiso 1 1 calc R . .
H04G H -0.1310 0.4044 0.1531 0.457 Uiso 1 1 calc R . .
H04H H -0.0893 0.4263 0.0588 0.457 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0626(3) Uani 1 2 d S . .
O3 O 0.4803(3) 0.5474(2) 0.3659(2) 0.0676(9) Uani 1 1 d . . .
O4 O 0.6514(3) 0.4360(2) 0.5008(2) 0.0633(8) Uani 1 1 d . . .
C6 C 0.4941(8) 0.5571(5) 0.2000(5) 0.0887(18) Uani 1 1 d . . .
C7 C 0.5413(6) 0.5199(3) 0.3085(4) 0.0666(13) Uani 1 1 d . . .
F7A F 0.3697(14) 0.5341(10) 0.1546(10) 0.145(5) Uani 0.50 1 d P . .
F7 F 0.5276(15) 0.6507(8) 0.2078(9) 0.126(5) Uani 0.50 1 d P . .
F8A F 0.5915(15) 0.6374(12) 0.2159(12) 0.167(6) Uani 0.50 1 d P . .
F8 F 0.526(2) 0.5162(11) 0.1358(10) 0.185(6) Uani 0.50 1 d P . .
C8 C 0.6424(6) 0.4630(4) 0.3306(4) 0.0756(15) Uani 1 1 d . . .
H8A H 0.6792 0.4486 0.2796 0.091 Uiso 1 1 calc R . .
F9A F 0.5124(15) 0.4870(10) 0.1155(10) 0.123(4) Uani 0.50 1 d P . .
F9 F 0.383(2) 0.5920(14) 0.1702(14) 0.202(7) Uani 0.50 1 d P . .
C9 C 0.6918(5) 0.4262(3) 0.4253(4) 0.0633(13) Uani 1 1 d . . .
C10 C 0.8046(6) 0.3659(5) 0.4454(5) 0.0805(16) Uani 1 1 d . . .
F10A F 0.7628(15) 0.2686(10) 0.4233(14) 0.163(8) Uani 0.50 1 d P . .
F10 F 0.8867(15) 0.3879(16) 0.5460(12) 0.168(7) Uani 0.50 1 d P . .
F11A F 0.8719(11) 0.3851(10) 0.3872(14) 0.159(5) Uani 0.50 1 d P . .
F11 F 0.8474(16) 0.3459(10) 0.3682(9) 0.143(5) Uani 0.50 1 d P . .
F12A F 0.9118(14) 0.4174(13) 0.5222(16) 0.179(9) Uani 0.50 1 d P . .
F12 F 0.7723(17) 0.2829(12) 0.4669(14) 0.142(5) Uani 0.50 1 d P . .
Br1S Br 1.1497(3) 0.2381(3) 0.5464(4) 0.2722(17) Uani 0.50 1 d PD . 1
C1S C 1.0263(17) 0.1208(12) 0.492(2) 0.211(12) Uani 0.50 1 d PD . 1
H1SA H 1.0231 0.1009 0.4191 0.253 Uiso 0.50 1 d PR . 1
H1SB H 0.9377 0.1319 0.4873 0.253 Uiso 0.50 1 d PR . 1
C2S C 1.0721(18) 0.0222(19) 0.517(2) 0.33(2) Uani 0.50 1 d PD . 1
H2SA H 1.0731 0.0394 0.5890 0.395 Uiso 0.50 1 d PR . 1
H2SB H 1.1596 0.0086 0.5208 0.395 Uiso 0.50 1 d PR . 1
C3S C 0.949(2) -0.0492(15) 0.4226(18) 0.94(2) Uani 0.50 1 d PD . 1
H3SA H 0.9662 -0.0700 0.3583 1.124 Uiso 0.50 1 d PR . 1
H3SB H 0.8648 -0.0240 0.4011 1.124 Uiso 0.50 1 d PR . 1
C4S C 0.891(3) -0.1342(18) 0.459(2) 0.55(5) Uani 0.50 1 d PD . 1
H4SA H 0.8272 -0.1269 0.4942 0.655 Uiso 0.50 1 d PR . 1
H4SB H 0.9731 -0.1501 0.5077 0.655 Uiso 0.50 1 d PR . 1
C5S C 0.8529(12) -0.2125(13) 0.3531(10) 0.110(5) Uani 0.50 1 d PD . 1
H5SA H 0.8256 -0.2808 0.3622 0.166 Uiso 0.50 1 d PR . 1
H5SB H 0.7744 -0.1902 0.3070 0.166 Uiso 0.50 1 d PR . 1
H5SC H 0.9192 -0.2132 0.3205 0.166 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 88.74(13) . 2 ?
O2 Cu1 O1 91.26(13) 2 2 ?
O2 Cu1 O1 91.26(13) . . ?
O2 Cu1 O1 88.74(13) 2 . ?
O1 Cu1 O1 180.00(16) 2 . ?
O2 Cu1 O01 86.49(12) . 2 ?
O2 Cu1 O01 93.51(12) 2 2 ?
O1 Cu1 O01 98.69(13) 2 2 ?
O1 Cu1 O01 81.31(13) . 2 ?
O2 Cu1 O01 93.51(12) . . ?
O2 Cu1 O01 86.49(12) 2 . ?
O1 Cu1 O01 81.31(13) 2 . ?
O1 Cu1 O01 98.69(13) . . ?
O01 Cu1 O01 180.0 2 . ?
N1 O01 Cu1 124.9(2) . . ?
C2 O1 Cu1 124.0(3) . . ?
O01 N1 C07 125.4(4) . . ?
O01 N1 C01 121.8(4) . . ?
C07 N1 C01 111.6(4) . . ?
F1A C1 F2A 107.7(12) . . ?
F1A C1 F3 60.4(8) . . ?
F2A C1 F3 122.5(10) . . ?
F1A C1 F1 133.3(10) . . ?
F2A C1 F1 32.7(10) . . ?
F3 C1 F1 112.5(10) . . ?
F1A C1 F3A 102.0(10) . . ?
F2A C1 F3A 106.0(11) . . ?
F3 C1 F3A 42.1(8) . . ?
F1 C1 F3A 79.9(9) . . ?
F1A C1 F2 45.2(8) . . ?
F2A C1 F2 72.0(9) . . ?
F3 C1 F2 102.8(9) . . ?
F1 C1 F2 104.5(10) . . ?
F3A C1 F2 138.7(8) . . ?
F1A C1 C2 113.2(8) . . ?
F2A C1 C2 117.5(8) . . ?
F3 C1 C2 118.4(7) . . ?
F1 C1 C2 109.8(8) . . ?
F3A C1 C2 109.3(6) . . ?
F2 C1 C2 107.6(7) . . ?
N1 C01 C03 105.8(4) . . ?
N1 C01 C02 109.8(4) . . ?
C03 C01 C02 109.4(4) . . ?
N1 C01 C04 101.0(3) . . ?
C03 C01 C04 113.8(4) . . ?
C02 C01 C04 116.1(4) . . ?
F2A F1 C1 70.7(18) . . ?
F2A F1 F3A 112(2) . . ?
C1 F1 F3A 51.5(7) . . ?
F2 F1A C1 74.9(12) . . ?
F2 F1A F3 132.0(18) . . ?
C1 F1A F3 62.4(8) . . ?
C4 O2 Cu1 125.3(3) . . ?
O02 N2 C07 125.9(4) . . ?
O02 N2 C04 120.6(4) . . ?
C07 N2 C04 112.9(4) . . ?
O1 C2 C3 128.5(4) . . ?
O1 C2 C1 113.2(4) . . ?
C3 C2 C1 118.3(4) . . ?
F1A F2 C1 59.8(9) . . ?
F1A F2 F2A 101.7(13) . . ?
C1 F2 F2A 50.9(6) . . ?
F1 F2A C1 76.6(17) . . ?
F1 F2A F2 133(2) . . ?
C1 F2A F2 57.1(8) . . ?
C09 N3 N4 104.6(4) . . ?
C09 N3 Cu2 122.3(3) . . ?
N4 N3 Cu2 132.9(3) . . ?
C2 C3 C4 122.3(4) . . ?
F3A F3 F1A 129.2(16) . . ?
F3A F3 C1 72.9(11) . . ?
F1A F3 C1 57.2(7) . . ?
F3 F3A C1 65.1(10) . . ?
F3 F3A F1 104.5(13) . . ?
C1 F3A F1 48.6(6) . . ?
C010 N4 N3 112.1(4) . . ?
C010 N4 C041 127.0(4) . . ?
N3 N4 C041 120.9(4) . . ?
C05 C04 N2 109.8(4) . . ?
C05 C04 C06 111.5(4) . . ?
N2 C04 C06 104.8(3) . . ?
C05 C04 C01 115.7(4) . . ?
N2 C04 C01 98.9(4) . . ?
C06 C04 C01 114.8(4) . . ?
O2 C4 C3 127.6(4) . . ?
O2 C4 C5 114.6(4) . . ?
C3 C4 C5 117.8(5) . . ?
F5A F4 C5 155(5) . . ?
F5A F4 F6A 150(5) . . ?
C5 F4 F6A 53.3(11) . . ?
F5A F4 F4A 119(5) . . ?
C5 F4 F4A 48.8(12) . . ?
F6A F4 F4A 88.1(10) . . ?
F5 F4A C5 77.4(19) . . ?
F5 F4A F4 113(2) . . ?
C5 F4A F4 38.5(8) . . ?
F4A F5 C5 70.5(18) . . ?
F4A F5 F6 109(2) . . ?
C5 F5 F6 47.8(8) . . ?
F4 C5 F6A 85.0(17) . . ?
F4 C5 F4A 92.7(16) . . ?
F6A C5 F4A 126.7(10) . . ?
F4 C5 F5 121.7(17) . . ?
F6A C5 F5 111.4(12) . . ?
F4A C5 F5 32.1(12) . . ?
F4 C5 F6 111.8(16) . . ?
F6A C5 F6 30.0(10) . . ?
F4A C5 F6 110.2(11) . . ?
F5 C5 F6 85.5(12) . . ?
F4 C5 C4 112.0(10) . . ?
F6A C5 C4 115.7(8) . . ?
F4A C5 C4 114.4(8) . . ?
F5 C5 C4 109.4(10) . . ?
F6 C5 C4 114.0(8) . . ?
F4 C5 F5A 8.7(17) . . ?
F6A C5 F5A 93.4(10) . . ?
F4A C5 F5A 89.6(10) . . ?
F5 C5 F5A 120.4(12) . . ?
F6 C5 F5A 120.5(10) . . ?
C4 C5 F5A 106.1(7) . . ?
F4 F5A C5 16(3) . . ?
F6A F6 C5 69(2) . . ?
F6A F6 F5 110(3) . . ?
C5 F6 F5 46.7(8) . . ?
F6 F6A C5 81(3) . . ?
F6 F6A F4 118(3) . . ?
C5 F6A F4 41.7(10) . . ?
N2 C07 N1 108.5(4) . . ?
N2 C07 C08 125.8(4) . . ?
N1 C07 C08 125.7(4) . . ?
C010 C08 C09 103.6(4) . . ?
C010 C08 C07 127.8(4) . . ?
C09 C08 C07 128.6(4) . . ?
N3 C09 C08 111.9(4) . . ?
N4 C010 C08 107.7(4) . . ?
C042 C041 N4 114.3(5) . . ?
C041 C042 C043 108.6(7) . . ?
C044 C043 C042 98.2(18) . . ?
O4 Cu2 O4 179.998(2) . 2_666 ?
O4 Cu2 O3 92.26(13) . . ?
O4 Cu2 O3 87.75(13) 2_666 . ?
O4 Cu2 O3 87.75(13) . 2_666 ?
O4 Cu2 O3 92.25(13) 2_666 2_666 ?
O3 Cu2 O3 179.999(1) . 2_666 ?
O4 Cu2 N3 84.71(13) . . ?
O4 Cu2 N3 95.29(13) 2_666 . ?
O3 Cu2 N3 87.30(13) . . ?
O3 Cu2 N3 92.70(13) 2_666 . ?
C7 O3 Cu2 123.8(3) . . ?
C9 O4 Cu2 125.1(3) . . ?
F8 C6 F7 106.1(11) . . ?
F8 C6 F7A 102.1(12) . . ?
F7 C6 F7A 108.3(11) . . ?
F8 C6 F9 120.0(12) . . ?
F7 C6 F9 74.7(10) . . ?
F7A C6 F9 34.7(11) . . ?
F8 C6 F8A 86.3(12) . . ?
F7 C6 F8A 31.4(10) . . ?
F7A C6 F8A 137.6(11) . . ?
F9 C6 F8A 105.7(12) . . ?
F8 C6 F9A 12.3(13) . . ?
F7 C6 F9A 117.3(9) . . ?
F7A C6 F9A 92.9(10) . . ?
F9 C6 F9A 116.0(12) . . ?
F8A C6 F9A 98.6(10) . . ?
F8 C6 C7 115.0(9) . . ?
F7 C6 C7 115.5(7) . . ?
F7A C6 C7 108.8(8) . . ?
F9 C6 C7 117.8(8) . . ?
F8A C6 C7 104.6(8) . . ?
F9A C6 C7 111.4(8) . . ?
O3 C7 C8 128.3(5) . . ?
O3 C7 C6 113.3(5) . . ?
C8 C7 C6 118.4(5) . . ?
F9 F7A C6 76(2) . . ?
F8A F7 C6 83.0(19) . . ?
F8A F7 F9 136(2) . . ?
C6 F7 F9 54.1(8) . . ?
F7 F8A C6 65.6(18) . . ?
F7 F8A F8 95(2) . . ?
C6 F8A F8 41.9(9) . . ?
C6 F8 F8A 51.9(8) . . ?
C7 C8 C9 122.8(4) . . ?
F7A F9 C6 68.9(18) . . ?
F7A F9 F7 119(3) . . ?
C6 F9 F7 51.2(9) . . ?
O4 C9 C8 126.9(5) . . ?
O4 C9 C10 113.0(5) . . ?
C8 C9 C10 120.2(5) . . ?
F12 C10 F12A 110.4(15) . . ?
F12 C10 F10A 25.6(13) . . ?
F12A C10 F10A 127.6(14) . . ?
F12 C10 F10 83.6(12) . . ?
F12A C10 F10 29.3(15) . . ?
F10A C10 F10 105.5(13) . . ?
F12 C10 F11 107.3(11) . . ?
F12A C10 F11 100.6(12) . . ?
F10A C10 F11 84.5(10) . . ?
F10 C10 F11 121.2(11) . . ?
F12 C10 F11A 128.6(11) . . ?
F12A C10 F11A 82.2(12) . . ?
F10A C10 F11A 107.7(11) . . ?
F10 C10 F11A 108.4(11) . . ?
F11 C10 F11A 23.9(9) . . ?
F12 C10 C9 110.2(9) . . ?
F12A C10 C9 110.5(8) . . ?
F10A C10 C9 112.8(8) . . ?
F10 C10 C9 111.2(9) . . ?
F11 C10 C9 117.5(8) . . ?
F11A C10 C9 110.9(8) . . ?
F12 F10A C10 73(2) . . ?
F12 F10A F11 116(3) . . ?
C10 F10A F11 48.4(7) . . ?
F12A F10 C10 74(2) . . ?
F12A F10 F12 117(3) . . ?
C10 F10 F12 47.0(8) . . ?
F11 F11A C10 79(2) . . ?
F11 F11A F12A 115(3) . . ?
C10 F11A F12A 48.1(8) . . ?
F11A F11 C10 77(2) . . ?
F11A F11 F10A 123(3) . . ?
C10 F11 F10A 47.2(7) . . ?
F10 F12A C10 77(2) . . ?
F10 F12A F11A 121(3) . . ?
C10 F12A F11A 49.6(8) . . ?
F10A F12 C10 81(3) . . ?
F10A F12 F10 123(3) . . ?
C10 F12 F10 49.4(9) . . ?
C4S Br1S C5S 64.9(10) 2_756 2_756 ?
C4S Br1S C1S 28.3(15) 2_756 . ?
C5S Br1S C1S 79.7(11) 2_756 . ?
C4S C1S C2S 70(3) 2_756 . ?
C4S C1S C3S 67(2) 2_756 2_756 ?
C2S C1S C3S 36.2(14) . 2_756 ?
C4S C1S Br1S 49(2) 2_756 . ?
C2S C1S Br1S 118.2(14) . . ?
C3S C1S Br1S 110.7(14) 2_756 . ?
C3S C2S C4S 72(2) 2_756 2_756 ?
C3S C2S C2S 75(2) 2_756 2_756 ?
C4S C2S C2S 117(3) 2_756 2_756 ?
C3S C2S C1S 76(2) 2_756 . ?
C4S C2S C1S 34.3(15) 2_756 . ?
C2S C2S C1S 86.7(18) 2_756 . ?
C3S C2S C3S 112(2) 2_756 . ?
C4S C2S C3S 129(2) 2_756 . ?
C2S C2S C3S 36.9(15) 2_756 . ?
C1S C2S C3S 95.3(14) . . ?
C2S C3S C4S 70(2) 2_756 . ?
C2S C3S C2S 68(2) 2_756 . ?
C4S C3S C2S 112(2) . . ?
C2S C3S C1S 67(2) 2_756 2_756 ?
C4S C3S C1S 33.0(12) . 2_756 ?
C2S C3S C1S 81.7(16) . 2_756 ?
C1S C4S Br1S 103(3) 2_756 2_756 ?
C1S C4S C2S 75.5(19) 2_756 2_756 ?
Br1S C4S C2S 170(2) 2_756 2_756 ?
C1S C4S C3S 80(2) 2_756 . ?
Br1S C4S C3S 152(2) 2_756 . ?
C2S C4S C3S 38.2(14) 2_756 . ?
C1S C4S C5S 120(3) 2_756 . ?
Br1S C4S C5S 59.9(10) 2_756 . ?
C2S C4S C5S 130(2) 2_756 . ?
C3S C4S C5S 94.2(18) . . ?
Br1S C5S C4S 55.2(10) 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 1.957(3) . ?
Cu1 O2 1.957(3) 2 ?
Cu1 O1 1.986(3) 2 ?
Cu1 O1 1.986(3) . ?
Cu1 O01 2.335(4) 2 ?
Cu1 O01 2.335(4) . ?
O01 N1 1.287(5) . ?
O1 C2 1.253(5) . ?
N1 C07 1.333(5) . ?
N1 C01 1.501(6) . ?
C1 F1A 1.211(12) . ?
C1 F2A 1.251(13) . ?
C1 F3 1.277(11) . ?
C1 F1 1.289(14) . ?
C1 F3A 1.346(11) . ?
C1 F2 1.352(11) . ?
C1 C2 1.521(7) . ?
C01 C03 1.534(6) . ?
C01 C02 1.538(6) . ?
C01 C04 1.547(7) . ?
F1 F2A 0.72(2) . ?
F1 F3A 1.693(18) . ?
F1A F2 0.995(16) . ?
F1A F3 1.253(16) . ?
O2 C4 1.260(5) . ?
N2 O02 1.277(4) . ?
N2 C07 1.329(6) . ?
N2 C04 1.519(6) . ?
C2 C3 1.374(6) . ?
F2 F2A 1.53(2) . ?
N3 C09 1.323(5) . ?
N3 N4 1.353(5) . ?
N3 Cu2 2.526(4) . ?
C3 C4 1.385(6) . ?
F3 F3A 0.944(17) . ?
N4 C010 1.326(5) . ?
N4 C041 1.466(7) . ?
C04 C05 1.500(7) . ?
C04 C06 1.530(6) . ?
C4 C5 1.538(7) . ?
F4 F5A 0.55(2) . ?
F4 C5 1.029(16) . ?
F4 F6A 1.54(2) . ?
F4 F4A 1.65(3) . ?
F4A F5 0.70(3) . ?
F4A C5 1.244(14) . ?
F5 C5 1.288(15) . ?
F5 F6 1.76(2) . ?
C5 F6A 1.238(16) . ?
C5 F6 1.312(16) . ?
C5 F5A 1.549(14) . ?
F6 F6A 0.66(2) . ?
C07 C08 1.440(6) . ?
C08 C010 1.384(6) . ?
C08 C09 1.401(6) . ?
C041 C042 1.396(9) . ?
C042 C043 1.730(18) . ?
C043 C044 1.06(2) . ?
Cu2 O4 1.942(3) . ?
Cu2 O4 1.942(3) 2_666 ?
Cu2 O3 1.964(3) . ?
Cu2 O3 1.964(3) 2_666 ?
O3 C7 1.245(5) . ?
O4 C9 1.258(5) . ?
C6 F8 1.149(17) . ?
C6 F7 1.243(13) . ?
C6 F7A 1.239(13) . ?
C6 F9 1.291(18) . ?
C6 F8A 1.355(15) . ?
C6 F9A 1.461(13) . ?
C6 C7 1.547(8) . ?
C7 C8 1.377(7) . ?
F7A F9 0.76(2) . ?
F7 F8A 0.71(2) . ?
F7 F9 1.54(2) . ?
F8A F8 1.719(19) . ?
C8 C9 1.385(7) . ?
C9 C10 1.509(8) . ?
C10 F12 1.239(14) . ?
C10 F12A 1.272(14) . ?
C10 F10A 1.282(14) . ?
C10 F10 1.287(16) . ?
C10 F11 1.306(12) . ?
C10 F11A 1.300(14) . ?
F10A F12 0.56(3) . ?
F10A F11 1.74(2) . ?
F10 F12A 0.65(3) . ?
F10 F12 1.68(2) . ?
F11A F11 0.54(2) . ?
F11A F12A 1.69(2) . ?
Br1S C4S 1.39(2) 2_756 ?
Br1S C5S 1.467(13) 2_756 ?
Br1S C1S 1.805(14) . ?
C1S C4S 0.88(3) 2_756 ?
C1S C2S 1.506(19) . ?
C1S C3S 1.58(3) 2_756 ?
C2S C3S 0.96(3) 2_756 ?
C2S C4S 1.46(4) 2_756 ?
C2S C2S 1.49(4) 2_756 ?
C2S C3S 1.554(19) . ?
C3S C2S 0.96(3) 2_756 ?
C3S C4S 1.483(19) . ?
C3S C1S 1.58(3) 2_756 ?
C4S C1S 0.88(3) 2_756 ?
C4S Br1S 1.39(2) 2_756 ?
C4S C2S 1.46(4) 2_756 ?
C4S C5S 1.54(2) . ?
C5S Br1S 1.468(13) 2_756 ?
