#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306254.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_4306254
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                98.614(4)
_cell_angle_beta                 111.093(3)
_cell_angle_gamma                97.299(4)
_cell_formula_units_Z            2
_cell_length_a                   10.690(3)
_cell_length_b                   13.331(3)
_cell_length_c                   13.495(3)
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.51
_cell_volume                     1739.6(7)
_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      165(2)
_diffrn_measured_fraction_theta_full 0.698
_diffrn_measured_fraction_theta_max 0.698
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       11
_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       -14
_diffrn_reflns_number            13486
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             840
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.202
_refine_ls_shift/su_mean         0.023
_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          0.1093
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3994
_reflns_number_total             5004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_54.cif
_cod_data_source_block           C5Br165
_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        1739.4(7)
_cod_original_formula_sum        'C26.50 H30.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306254
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 0.03202(15) Uani 1 2 d S . .
O01 O 0.08607(17) -0.01804(12) 0.18079(12) 0.0389(6) Uani 1 1 d . . .
O1 O 0.11175(18) -0.08280(12) -0.05517(11) 0.0358(6) Uani 1 1 d . . .
N1 N 0.2118(2) -0.02729(14) 0.23242(14) 0.0350(7) Uani 1 1 d . . .
C1 C 0.2657(3) -0.1258(2) -0.1360(2) 0.0541(11) Uani 1 1 d . . .
C01 C 0.2504(3) -0.13026(17) 0.24965(18) 0.0372(9) Uani 1 1 d . . .
F1 F 0.2947(4) -0.1999(3) -0.0815(3) 0.0814(15) Uani 0.50 1 d P . .
F1A F 0.2016(5) -0.1414(4) -0.2343(3) 0.141(2) Uani 0.50 1 d P . .
O2 O 0.13222(18) 0.12827(11) 0.02769(12) 0.0348(6) Uani 1 1 d . . .
N2 N 0.4322(2) 0.01323(14) 0.33378(14) 0.0365(7) Uani 1 1 d . . .
O02 O 0.55102(18) 0.06593(13) 0.39128(13) 0.0458(6) Uani 1 1 d . . .
C2 C 0.2097(3) -0.04550(18) -0.07680(18) 0.0336(9) Uani 1 1 d . . .
C02 C 0.1755(3) -0.21316(18) 0.14452(19) 0.0510(10) Uani 1 1 d . . .
H02A H 0.0771 -0.2256 0.1281 0.076 Uiso 1 1 calc R . .
H02B H 0.2091 -0.2775 0.1539 0.076 Uiso 1 1 calc R . .
H02C H 0.1925 -0.1892 0.0845 0.076 Uiso 1 1 calc R . .
F2 F 0.1592(5) -0.1784(4) -0.2330(4) 0.102(2) Uani 0.50 1 d P . .
F2A F 0.2583(6) -0.2121(3) -0.1065(5) 0.116(2) Uani 0.50 1 d P . .
N3 N 0.3635(2) 0.33272(14) 0.37836(14) 0.0364(7) Uani 1 1 d . . .
C3 C 0.2735(3) 0.05824(19) -0.05446(19) 0.0416(9) Uani 1 1 d . . .
H3A H 0.3485 0.0757 -0.0748 0.050 Uiso 1 1 calc R . .
C03 C 0.2003(3) -0.15686(19) 0.33855(19) 0.0559(10) Uani 1 1 d . . .
H03A H 0.1001 -0.1741 0.3083 0.084 Uiso 1 1 calc R . .
H03B H 0.2321 -0.0972 0.3996 0.084 Uiso 1 1 calc R . .
H03C H 0.2368 -0.2162 0.3641 0.084 Uiso 1 1 calc R . .
F3 F 0.3620(5) -0.0949(3) -0.1665(4) 0.1138(16) Uani 0.50 1 d P . .
F3A F 0.3970(5) -0.0928(3) -0.1147(4) 0.0871(17) Uani 0.50 1 d P . .
N4 N 0.2286(2) 0.30377(14) 0.31072(14) 0.0376(7) Uani 1 1 d . . .
C04 C 0.4061(3) -0.10189(17) 0.28673(18) 0.0350(9) Uani 1 1 d . . .
C4 C 0.2296(3) 0.13579(18) -0.00332(18) 0.0338(9) Uani 1 1 d . . .
F4 F 0.2347(5) 0.3027(3) -0.0210(5) 0.137(3) Uani 0.50 1 d P . .
F4A F 0.3470(4) 0.2908(2) 0.1209(2) 0.0680(13) Uani 0.50 1 d P . .
F5 F 0.3784(6) 0.2859(4) 0.1279(4) 0.116(3) Uani 0.50 1 d P . .
C5 C 0.3099(3) 0.2479(2) 0.0196(2) 0.0485(10) Uani 1 1 d . . .
C05 C 0.4882(3) -0.15351(19) 0.37523(19) 0.0510(10) Uani 1 1 d . . .
H05A H 0.5860 -0.1303 0.3933 0.076 Uiso 1 1 calc R . .
H05B H 0.4635 -0.2288 0.3493 0.076 Uiso 1 1 calc R . .
H05C H 0.4679 -0.1346 0.4401 0.076 Uiso 1 1 calc R . .
F5A F 0.2150(5) 0.3097(3) -0.0297(3) 0.0723(18) Uani 0.50 1 d P . .
F6 F 0.4153(4) 0.2556(2) -0.0072(3) 0.0592(16) Uani 0.50 1 d P . .
C06 C 0.4588(3) -0.11004(19) 0.19470(19) 0.0486(9) Uani 1 1 d . . .
H06A H 0.5588 -0.0905 0.2256 0.073 Uiso 1 1 calc R . .
H06B H 0.4205 -0.0634 0.1471 0.073 Uiso 1 1 calc R . .
H06C H 0.4308 -0.1814 0.1525 0.073 Uiso 1 1 calc R . .
F6A F 0.3957(6) 0.2588(4) -0.0246(4) 0.102(2) Uani 0.50 1 d P . .
C07 C 0.3167(3) 0.05148(18) 0.29236(17) 0.0345(8) Uani 1 1 d . . .
C08 C 0.3074(3) 0.15978(17) 0.31169(17) 0.0297(8) Uani 1 1 d . . .
C09 C 0.4112(3) 0.24470(17) 0.37794(17) 0.0344(8) Uani 1 1 d . . .
H09A H 0.5033 0.2402 0.4173 0.041 Uiso 1 1 calc R . .
C010 C 0.1918(3) 0.20172(17) 0.27041(17) 0.0364(8) Uani 1 1 d . . .
H01A H 0.1031 0.1649 0.2225 0.044 Uiso 1 1 calc R . .
C041 C 0.1424(3) 0.3816(2) 0.2892(2) 0.0509(9) Uani 1 1 d . . .
H04A H 0.0718 0.3681 0.3195 0.061 Uiso 1 1 calc R . .
H04B H 0.2000 0.4504 0.3292 0.061 Uiso 1 1 calc R . .
C042 C 0.0764(4) 0.3862(3) 0.1794(3) 0.1263(16) Uani 1 1 d . . .
H04C H 0.0042 0.3235 0.1412 0.152 Uiso 1 1 calc R . .
H04D H 0.1433 0.3878 0.1442 0.152 Uiso 1 1 calc R . .
C043 C 0.0081(5) 0.4892(4) 0.1690(4) 0.174(2) Uani 1 1 d . . .
H04E H 0.0211 0.5279 0.2416 0.208 Uiso 1 1 calc R . .
H04N H 0.0506 0.5354 0.1339 0.208 Uiso 1 1 calc R . .
C044 C -0.1168(6) 0.4571(4) 0.1118(6) 0.219(3) Uani 1 1 d . . .
H04F H -0.1633 0.5159 0.1042 0.329 Uiso 1 1 calc R . .
H04G H -0.1567 0.4101 0.1467 0.329 Uiso 1 1 calc R . .
H04H H -0.1279 0.4201 0.0398 0.329 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03826(15) Uani 1 2 d S . .
O3 O 0.48454(18) 0.55053(11) 0.36513(12) 0.0382(5) Uani 1 1 d . . .
O4 O 0.65678(18) 0.43986(12) 0.50183(12) 0.0373(5) Uani 1 1 d . . .
C6 C 0.5058(3) 0.5616(2) 0.2003(2) 0.0522(10) Uani 1 1 d . . .
C7 C 0.5499(3) 0.52311(17) 0.30750(19) 0.0375(8) Uani 1 1 d . . .
F7A F 0.3652(6) 0.5399(4) 0.1529(4) 0.127(2) Uani 0.50 1 d P . .
F7 F 0.5461(5) 0.6556(3) 0.2088(3) 0.1053(17) Uani 0.50 1 d P . .
F8A F 0.5956(5) 0.6476(3) 0.2153(3) 0.0859(18) Uani 0.50 1 d P . .
F8 F 0.5273(5) 0.5188(2) 0.1258(3) 0.0960(14) Uani 0.50 1 d P . .
C8 C 0.6525(3) 0.46673(18) 0.32999(19) 0.0410(8) Uani 1 1 d . . .
H8A H 0.6924 0.4519 0.2783 0.049 Uiso 1 1 calc R . .
F9A F 0.5282(4) 0.4871(2) 0.1214(3) 0.0578(12) Uani 0.50 1 d P . .
F9 F 0.3866(4) 0.5848(4) 0.1678(3) 0.0652(14) Uani 0.50 1 d P . .
C9 C 0.6999(3) 0.43057(17) 0.42662(19) 0.0327(8) Uani 1 1 d . . .
C10 C 0.8162(3) 0.3712(2) 0.4459(2) 0.0440(9) Uani 1 1 d . . .
F10A F 0.7728(4) 0.2696(3) 0.4332(3) 0.0607(14) Uani 0.50 1 d P . .
F10 F 0.9005(4) 0.4016(3) 0.5467(3) 0.0725(16) Uani 0.50 1 d P . .
F11A F 0.8794(4) 0.3761(3) 0.3741(3) 0.0717(18) Uani 0.50 1 d P . .
F11 F 0.8651(5) 0.3627(4) 0.3722(3) 0.0715(18) Uani 0.50 1 d P . .
F12A F 0.9273(5) 0.4155(4) 0.5367(4) 0.087(2) Uani 0.50 1 d P . .
F12 F 0.7710(5) 0.2779(3) 0.4564(4) 0.0792(16) Uani 0.50 1 d P . .
Br1S Br 1.15329(10) 0.24694(7) 0.53760(7) 0.0971(3) Uani 0.50 1 d PD . 1
C1S C 1.0262(8) 0.1284(5) 0.4618(5) 0.089(3) Uani 0.50 1 d PD . 1
H1SA H 1.0230 0.1085 0.3894 0.106 Uiso 0.50 1 d PR . 1
H1SB H 0.9376 0.1396 0.4576 0.106 Uiso 0.50 1 d PR . 1
C2S C 1.0553(7) 0.0469(5) 0.5282(4) 0.069(3) Uani 0.50 1 d PD . 1
H2SA H 1.0562 0.0641 0.6001 0.083 Uiso 0.50 1 d PR . 1
H2SB H 1.1428 0.0332 0.5320 0.083 Uiso 0.50 1 d PR . 1
C3S C 0.9413(15) -0.0422(9) 0.4578(16) 0.404(12) Uani 0.50 1 d PD . 1
H3SA H 0.9586 -0.0630 0.3934 0.484 Uiso 0.50 1 d PR . 1
H3SB H 0.8573 -0.0170 0.4363 0.484 Uiso 0.50 1 d PR . 1
C4S C 0.9246(15) -0.1420(10) 0.5009(8) 0.213(9) Uani 0.50 1 d PD . 1
H4SA H 0.8612 -0.1348 0.5357 0.256 Uiso 0.50 1 d PR . 1
H4SB H 1.0071 -0.1579 0.5492 0.256 Uiso 0.50 1 d PR . 1
C5S C 0.8535(7) -0.2157(9) 0.3790(8) 0.156(5) Uani 0.50 1 d PD . 1
H5SA H 0.8263 -0.2841 0.3881 0.234 Uiso 0.50 1 d PR . 1
H5SB H 0.7751 -0.1934 0.3329 0.234 Uiso 0.50 1 d PR . 1
H5SC H 0.9199 -0.2164 0.3464 0.234 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 91.00(7) . . ?
O2 Cu1 O1 89.00(7) 2 . ?
O2 Cu1 O1 89.00(7) . 2 ?
O2 Cu1 O1 91.00(7) 2 2 ?
O1 Cu1 O1 180.00(7) . 2 ?
O2 Cu1 O01 94.13(6) . . ?
O2 Cu1 O01 85.87(6) 2 . ?
O1 Cu1 O01 98.84(6) . . ?
O1 Cu1 O01 81.17(6) 2 . ?
O2 Cu1 O01 85.87(6) . 2 ?
O2 Cu1 O01 94.13(6) 2 2 ?
O1 Cu1 O01 81.16(6) . 2 ?
O1 Cu1 O01 98.83(6) 2 2 ?
O01 Cu1 O01 180.0 . 2 ?
N1 O01 Cu1 123.42(15) . . ?
C2 O1 Cu1 124.53(16) . . ?
O01 N1 C07 125.3(2) . . ?
O01 N1 C01 122.50(18) . . ?
C07 N1 C01 111.2(2) . . ?
F1A C1 F2A 108.4(4) . . ?
F1A C1 F3 79.8(4) . . ?
F2A C1 F3 120.1(4) . . ?
F1A C1 F1 124.0(4) . . ?
F2A C1 F1 17.9(3) . . ?
F3 C1 F1 111.1(4) . . ?
F1A C1 F3A 108.7(4) . . ?
F2A C1 F3A 105.9(4) . . ?
F3 C1 F3A 29.1(3) . . ?
F1 C1 F3A 91.3(3) . . ?
F1A C1 F2 27.0(4) . . ?
F2A C1 F2 85.4(4) . . ?
F3 C1 F2 103.5(4) . . ?
F1 C1 F2 102.8(3) . . ?
F3A C1 F2 130.3(4) . . ?
F1A C1 C2 109.9(3) . . ?
F2A C1 C2 112.6(4) . . ?
F3 C1 C2 119.6(3) . . ?
F1 C1 C2 110.1(3) . . ?
F3A C1 C2 111.1(3) . . ?
F2 C1 C2 108.2(3) . . ?
N1 C01 C04 100.72(18) . . ?
N1 C01 C02 110.15(18) . . ?
C04 C01 C02 116.0(2) . . ?
N1 C01 C03 104.8(2) . . ?
C04 C01 C03 114.6(2) . . ?
C02 C01 C03 109.6(2) . . ?
F2 F1A C1 91.9(7) . . ?
F2 F1A F3 134.9(8) . . ?
C1 F1A F3 51.7(3) . . ?
C4 O2 Cu1 125.07(14) . . ?
O02 N2 C07 126.11(19) . . ?
O02 N2 C04 122.7(2) . . ?
C07 N2 C04 110.53(18) . . ?
O1 C2 C3 128.3(3) . . ?
O1 C2 C1 114.8(2) . . ?
C3 C2 C1 116.9(3) . . ?
F1A F2 C1 61.2(5) . . ?
C09 N3 N4 104.69(17) . . ?
C09 N3 Cu2 123.22(15) . . ?
N4 N3 Cu2 131.64(15) . . ?
C4 C3 C2 121.2(3) . . ?
F3A F3 C1 79.1(8) . . ?
F3A F3 F1A 127.1(9) . . ?
C1 F3 F1A 48.5(3) . . ?
F3 F3A C1 71.8(7) . . ?
C010 N4 N3 112.2(2) . . ?
C010 N4 C041 127.5(2) . . ?
N3 N4 C041 120.26(18) . . ?
N2 C04 C05 108.38(17) . . ?
N2 C04 C01 101.0(2) . . ?
C05 C04 C01 115.7(2) . . ?
N2 C04 C06 105.2(2) . . ?
C05 C04 C06 110.3(2) . . ?
C01 C04 C06 114.99(19) . . ?
O2 C4 C3 128.6(2) . . ?
O2 C4 C5 114.6(2) . . ?
C3 C4 C5 116.8(3) . . ?
F4 C5 F6A 101.0(5) . . ?
F4 C5 F6 111.2(4) . . ?
F6A C5 F6 11.8(3) . . ?
F4 C5 F4A 99.6(4) . . ?
F6A C5 F4A 118.7(3) . . ?
F6 C5 F4A 109.8(3) . . ?
F4 C5 F5 111.1(4) . . ?
F6A C5 F5 107.2(4) . . ?
F6 C5 F5 97.3(4) . . ?
F4A C5 F5 14.2(4) . . ?
F4 C5 F5A 2.6(4) . . ?
F6A C5 F5A 102.8(4) . . ?
F6 C5 F5A 113.2(3) . . ?
F4A C5 F5A 100.1(3) . . ?
F5 C5 F5A 112.1(4) . . ?
F4 C5 C4 110.6(3) . . ?
F6A C5 C4 115.3(3) . . ?
F6 C5 C4 114.8(3) . . ?
F4A C5 C4 109.8(3) . . ?
F5 C5 C4 111.1(3) . . ?
F5A C5 C4 108.0(3) . . ?
N1 C07 N2 109.1(2) . . ?
N1 C07 C08 125.4(2) . . ?
N2 C07 C08 125.5(2) . . ?
C010 C08 C09 104.8(2) . . ?
C010 C08 C07 127.1(2) . . ?
C09 C08 C07 128.1(2) . . ?
N3 C09 C08 111.2(2) . . ?
N4 C010 C08 107.1(2) . . ?
C042 C041 N4 116.2(3) . . ?
C041 C042 C043 110.8(3) . . ?
C044 C043 C042 106.1(5) . . ?
O4 Cu2 O4 180.0 2_666 . ?
O4 Cu2 O3 92.13(7) 2_666 2_666 ?
O4 Cu2 O3 87.87(7) . 2_666 ?
O4 Cu2 O3 87.87(7) 2_666 . ?
O4 Cu2 O3 92.13(7) . . ?
O3 Cu2 O3 179.999(1) 2_666 . ?
O4 Cu2 N3 84.73(7) 2_666 2_666 ?
O4 Cu2 N3 95.28(7) . 2_666 ?
O3 Cu2 N3 86.41(6) 2_666 2_666 ?
O3 Cu2 N3 93.59(6) . 2_666 ?
O4 Cu2 N3 95.28(7) 2_666 . ?
O4 Cu2 N3 84.72(7) . . ?
O3 Cu2 N3 93.59(6) 2_666 . ?
O3 Cu2 N3 86.41(6) . . ?
N3 Cu2 N3 180.0 2_666 . ?
C7 O3 Cu2 123.13(16) . . ?
C9 O4 Cu2 125.30(16) . . ?
F8 C6 F7 105.3(4) . . ?
F8 C6 F9 110.9(3) . . ?
F7 C6 F9 83.8(4) . . ?
F8 C6 F8A 92.9(4) . . ?
F7 C6 F8A 23.4(4) . . ?
F9 C6 F8A 106.9(4) . . ?
F8 C6 F7A 98.0(4) . . ?
F7 C6 F7A 108.4(4) . . ?
F9 C6 F7A 25.3(3) . . ?
F8A C6 F7A 130.7(4) . . ?
F8 C6 F9A 14.4(2) . . ?
F7 C6 F9A 119.0(4) . . ?
F9 C6 F9A 114.9(3) . . ?
F8A C6 F9A 104.2(4) . . ?
F7A C6 F9A 96.8(3) . . ?
F8 C6 C7 119.7(3) . . ?
F7 C6 C7 115.5(3) . . ?
F9 C6 C7 115.7(3) . . ?
F8A C6 C7 107.4(3) . . ?
F7A C6 C7 108.2(3) . . ?
F9A C6 C7 107.0(2) . . ?
O3 C7 C8 128.4(2) . . ?
O3 C7 C6 112.8(2) . . ?
C8 C7 C6 118.8(3) . . ?
F9 F7A C6 68.6(8) . . ?
F8A F7 C6 87.9(7) . . ?
F8A F7 F9 136.0(7) . . ?
C6 F7 F9 49.0(3) . . ?
F7 F8A C6 68.7(7) . . ?
C7 C8 C9 122.2(3) . . ?
F7A F9 C6 86.1(9) . . ?
F7A F9 F7 131.7(10) . . ?
C6 F9 F7 47.1(2) . . ?
O4 C9 C8 127.7(3) . . ?
O4 C9 C10 113.7(2) . . ?
C8 C9 C10 118.6(3) . . ?
F11 C10 F10 118.5(4) . . ?
F11 C10 F12 109.3(4) . . ?
F10 C10 F12 94.8(3) . . ?
F11 C10 F10A 95.8(3) . . ?
F10 C10 F10A 105.0(3) . . ?
F12 C10 F10A 14.0(4) . . ?
F11 C10 F12A 102.9(4) . . ?
F10 C10 F12A 17.1(4) . . ?
F12 C10 F12A 107.7(4) . . ?
F10A C10 F12A 115.6(4) . . ?
F11 C10 F11A 8.2(3) . . ?
F10 C10 F11A 113.0(3) . . ?
F12 C10 F11A 116.8(4) . . ?
F10A C10 F11A 103.6(3) . . ?
F12A C10 F11A 96.7(4) . . ?
F11 C10 C9 115.4(3) . . ?
F10 C10 C9 108.7(3) . . ?
F12 C10 C9 107.8(3) . . ?
F10A C10 C9 112.2(3) . . ?
F12A C10 C9 113.5(3) . . ?
F11A C10 C9 113.9(3) . . ?
C5S Br1S C4S 73.4(6) 2_756 2_756 ?
C5S Br1S C1S 84.0(5) 2_756 . ?
C4S Br1S C1S 14.6(5) 2_756 . ?
C4S C1S C2S 68.3(16) 2_756 . ?
C4S C1S C3S 66.6(16) 2_756 2_756 ?
C2S C1S C3S 3.4(7) . 2_756 ?
C4S C1S Br1S 40.2(15) 2_756 . ?
C2S C1S Br1S 108.0(4) . . ?
C3S C1S Br1S 105.9(5) 2_756 . ?
C3S C2S C4S 135(4) 2_756 2_756 ?
C3S C2S C2S 89(4) 2_756 2_756 ?
C4S C2S C2S 130.4(8) 2_756 2_756 ?
C3S C2S C3S 97(4) 2_756 . ?
C4S C2S C3S 123.4(8) 2_756 . ?
C2S C2S C3S 7.7(8) 2_756 . ?
C3S C2S C1S 150(5) 2_756 . ?
C4S C2S C1S 22.1(5) 2_756 . ?
C2S C2S C1S 108.3(6) 2_756 . ?
C3S C2S C1S 101.3(7) . . ?
C2S C3S C2S 83(4) 2_756 . ?
C2S C3S C4S 40(4) 2_756 . ?
C2S C3S C4S 118.8(12) . . ?
C2S C3S C3S 76(4) 2_756 2_756 ?
C2S C3S C3S 7.4(7) . 2_756 ?
C4S C3S C3S 111.8(17) . 2_756 ?
C2S C3S C1S 26(5) 2_756 2_756 ?
C2S C3S C1S 99.3(9) . 2_756 ?
C4S C3S C1S 19.7(5) . 2_756 ?
C3S C3S C1S 92.4(14) 2_756 2_756 ?
C1S C4S C2S 89.6(17) 2_756 2_756 ?
C1S C4S Br1S 125.1(19) 2_756 2_756 ?
C2S C4S Br1S 144.1(8) 2_756 2_756 ?
C1S C4S C3S 93.8(19) 2_756 . ?
C2S C4S C3S 5.2(8) 2_756 . ?
Br1S C4S C3S 139.3(9) 2_756 . ?
C1S C4S C5S 145(3) 2_756 . ?
C2S C4S C5S 98.6(8) 2_756 . ?
Br1S C4S C5S 48.6(5) 2_756 . ?
C3S C4S C5S 93.3(9) . . ?
Br1S C5S C4S 58.0(6) 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 1.9686(16) . ?
Cu1 O2 1.9687(16) 2 ?
Cu1 O1 1.9821(19) . ?
Cu1 O1 1.9821(19) 2 ?
Cu1 O01 2.3395(16) . ?
Cu1 O01 2.3395(16) 2 ?
O01 N1 1.304(3) . ?
O1 C2 1.249(3) . ?
N1 C07 1.344(3) . ?
N1 C01 1.510(3) . ?
C1 F1A 1.224(5) . ?
C1 F2A 1.275(5) . ?
C1 F3 1.283(6) . ?
C1 F1 1.320(5) . ?
C1 F3A 1.327(5) . ?
C1 F2 1.396(4) . ?
C1 C2 1.547(4) . ?
C01 C04 1.532(4) . ?
C01 C02 1.537(3) . ?
C01 C03 1.547(4) . ?
F1A F2 0.633(8) . ?
F1A F3 1.609(6) . ?
O2 C4 1.252(3) . ?
N2 O02 1.268(2) . ?
N2 C07 1.359(3) . ?
N2 C04 1.519(3) . ?
C2 C3 1.399(3) . ?
N3 C09 1.338(3) . ?
N3 N4 1.367(3) . ?
N3 Cu2 2.4796(17) . ?
C3 C4 1.381(4) . ?
F3 F3A 0.658(7) . ?
N4 C010 1.338(3) . ?
N4 C041 1.466(3) . ?
C04 C05 1.522(3) . ?
C04 C06 1.533(4) . ?
C4 C5 1.552(3) . ?
F4 C5 1.197(5) . ?
F4A C5 1.293(4) . ?
F5 C5 1.358(5) . ?
C5 F6A 1.266(7) . ?
C5 F6 1.298(5) . ?
C5 F5A 1.429(5) . ?
C07 C08 1.451(3) . ?
C08 C010 1.387(3) . ?
C08 C09 1.406(3) . ?
C041 C042 1.409(4) . ?
C042 C043 1.636(6) . ?
C043 C044 1.255(7) . ?
Cu2 O4 1.9415(19) 2_666 ?
Cu2 O4 1.9415(19) . ?
Cu2 O3 1.9931(16) 2_666 ?
Cu2 O3 1.9932(16) . ?
Cu2 N3 2.4796(18) 2_666 ?
O3 C7 1.263(3) . ?
O4 C9 1.254(3) . ?
C6 F8 1.190(5) . ?
C6 F7 1.247(5) . ?
C6 F9 1.284(5) . ?
C6 F8A 1.338(5) . ?
C6 F7A 1.376(6) . ?
C6 F9A 1.450(4) . ?
C6 C7 1.540(4) . ?
C7 C8 1.378(4) . ?
F7A F9 0.589(7) . ?
F7 F8A 0.531(8) . ?
F7 F9 1.691(6) . ?
C8 C9 1.401(3) . ?
C9 C10 1.522(4) . ?
C10 F11 1.277(6) . ?
C10 F10 1.298(4) . ?
C10 F12 1.324(5) . ?
C10 F10A 1.340(4) . ?
C10 F12A 1.349(5) . ?
C10 F11A 1.370(6) . ?
Br1S C5S 1.279(11) 2_756 ?
Br1S C4S 1.447(12) 2_756 ?
Br1S C1S 1.833(6) . ?
C1S C4S 0.566(12) 2_756 ?
C1S C2S 1.503(9) . ?
C1S C3S 1.680(18) 2_756 ?
C2S C3S 0.20(2) 2_756 ?
C2S C4S 1.396(14) 2_756 ?
C2S C2S 1.493(12) 2_756 ?
C2S C3S 1.503(11) . ?
C3S C2S 0.20(2) 2_756 ?
C3S C4S 1.545(15) . ?
C3S C3S 1.54(2) 2_756 ?
C3S C1S 1.680(18) 2_756 ?
C4S C1S 0.566(12) 2_756 ?
C4S C2S 1.396(14) 2_756 ?
C4S Br1S 1.447(12) 2_756 ?
C4S C5S 1.635(12) . ?
C5S Br1S 1.279(11) 2_756 ?
