#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306202.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_4306202
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 H29.5 Br0.5 Cu F12 N4 O6'
_chemical_formula_weight         825.53
_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)) bromobutane 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                98.903(8)
_cell_angle_beta                 112.051(7)
_cell_angle_gamma                96.525(8)
_cell_formula_units_Z            2
_cell_length_a                   10.664(5)
_cell_length_b                   13.279(6)
_cell_length_c                   13.623(6)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.38
_cell_volume                     1735.1(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1159
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16982
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.007
_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          0.1652
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                4147
_reflns_number_total             7116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_02.cif
_cod_data_source_block           Bu_br240
_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        1735.0(13)
_cod_original_formula_sum        'C26 H29.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306202
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 1.0000 1.0000 0.5000 0.0405(2) Uani 1 2 d S . .
O1 O 0.8685(3) 0.8718(2) 0.4716(2) 0.0481(8) Uani 1 1 d . . .
C1 C 0.6977(7) 0.7522(5) 0.4797(6) 0.0708(16) Uani 1 1 d . . .
F1 F 0.7811(5) 0.6929(3) 0.5206(5) 0.147(2) Uani 1 1 d . . .
F2 F 0.6394(5) 0.7130(3) 0.3771(4) 0.144(2) Uani 1 1 d . . .
F3 F 0.6017(4) 0.7418(3) 0.5172(4) 0.1245(17) Uani 1 1 d . . .
C2 C 0.7733(5) 0.8636(4) 0.5042(4) 0.0482(12) Uani 1 1 d . . .
C3 C 0.7293(5) 0.9419(4) 0.5554(4) 0.0552(13) Uani 1 1 d . . .
H3 H 0.658(5) 0.919(4) 0.568(4) 0.064(16) Uiso 1 1 d . . .
C4 C 0.7913(4) 1.0442(4) 0.5781(4) 0.0466(11) Uani 1 1 d . . .
C5 C 0.7384(7) 1.1239(5) 0.6366(6) 0.0705(16) Uani 1 1 d . . .
F4 F 0.8255(6) 1.1622(6) 0.7316(4) 0.209(4) Uani 1 1 d . . .
F5 F 0.7221(6) 1.2048(4) 0.5955(5) 0.154(2) Uani 1 1 d . . .
F6 F 0.6244(6) 1.0929(3) 0.6423(6) 0.182(3) Uani 1 1 d . . .
O2 O 0.8874(3) 1.0828(2) 0.5555(2) 0.0478(8) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0469(3) Uani 1 2 d S . .
O3 O 0.4873(3) 0.5487(2) -0.1322(3) 0.0498(8) Uani 1 1 d . . .
C6 C 0.5168(9) 0.5610(5) -0.2924(6) 0.0735(18) Uani 1 1 d . . .
F7 F 0.403(4) 0.592(3) -0.323(3) 0.130(14) Uani 0.50 1 d P . .
F8 F 0.616(3) 0.648(2) -0.267(2) 0.118(9) Uani 0.50 1 d P . .
F9 F 0.517(3) 0.495(2) -0.372(2) 0.098(7) Uani 0.50 1 d P . .
F7A F 0.382(4) 0.554(3) -0.340(3) 0.144(12) Uani 0.50 1 d P . .
F8A F 0.558(3) 0.511(2) -0.360(2) 0.116(9) Uani 0.50 1 d P . .
F9A F 0.564(3) 0.6539(16) -0.2834(19) 0.106(8) Uani 0.50 1 d P . .
C7 C 0.5540(5) 0.5216(4) -0.1873(4) 0.0513(12) Uani 1 1 d . . .
C8 C 0.6577(6) 0.4637(4) -0.1610(5) 0.0605(16) Uani 1 1 d . . .
H8A H 0.681(5) 0.453(4) -0.203(4) 0.063(18) Uiso 1 1 d . . .
C9 C 0.7008(5) 0.4267(3) -0.0688(4) 0.0473(12) Uani 1 1 d . . .
C10 C 0.8179(6) 0.3657(5) -0.0465(5) 0.0596(14) Uani 1 1 d . . .
F10 F 0.887(3) 0.3740(19) -0.103(2) 0.112(9) Uani 0.50 1 d P . .
F11 F 0.927(3) 0.413(2) 0.040(2) 0.131(11) Uani 0.50 1 d P . .
F12 F 0.767(2) 0.2593(15) -0.0513(16) 0.083(4) Uani 0.50 1 d P . .
F10A F 0.903(3) 0.390(2) 0.0548(19) 0.109(9) Uani 0.50 1 d P . .
F11A F 0.785(2) 0.2823(17) -0.050(2) 0.139(10) Uani 0.50 1 d P . .
F12A F 0.866(3) 0.355(2) -0.122(2) 0.116(8) Uani 0.50 1 d P . .
O4 O 0.6564(3) 0.4357(2) 0.0051(3) 0.0468(8) Uani 1 1 d . . .
O01 O 0.9103(3) 1.0183(2) 0.3238(3) 0.0537(8) Uani 1 1 d . . .
N1 N 0.7833(4) 1.0276(3) 0.2703(3) 0.0468(9) Uani 1 1 d . . .
C01 C 0.7457(5) 1.1302(3) 0.2543(4) 0.0507(12) Uani 1 1 d . . .
C02 C 0.7946(6) 1.1597(5) 0.1682(5) 0.0736(17) Uani 1 1 d . . .
H02A H 0.7470 1.1085 0.1008 0.09(2) Uiso 1 1 calc R . .
H02B H 0.8931 1.1619 0.1929 0.051(14) Uiso 1 1 calc R . .
H02C H 0.7747 1.2274 0.1564 0.10(2) Uiso 1 1 calc R . .
C03 C 0.8168(6) 1.2114(4) 0.3577(4) 0.0634(14) Uani 1 1 d . . .
H03A H 0.7839 1.1941 0.4115 0.083(19) Uiso 1 1 calc R . .
H03B H 0.7971 1.2786 0.3438 0.063(15) Uiso 1 1 calc R . .
H03C H 0.9155 1.2138 0.3844 0.10(2) Uiso 1 1 calc R . .
C04 C 0.5864(5) 1.1007(3) 0.2117(4) 0.0496(12) Uani 1 1 d . . .
C05 C 0.5046(7) 1.1529(4) 0.1236(4) 0.0683(16) Uani 1 1 d . . .
H05A H 0.5410 1.1484 0.0679 0.09(2) Uiso 1 1 calc R . .
H05B H 0.5116 1.2253 0.1545 0.088(19) Uiso 1 1 calc R . .
H05C H 0.4087 1.1186 0.0918 0.10(2) Uiso 1 1 calc R . .
C06 C 0.5332(6) 1.1099(4) 0.3020(4) 0.0645(15) Uani 1 1 d . . .
H06A H 0.5874 1.0771 0.3584 0.11(2) Uiso 1 1 calc R . .
H06B H 0.4374 1.0757 0.2725 0.073(17) Uiso 1 1 calc R . .
H06C H 0.5412 1.1826 0.3323 0.051(13) Uiso 1 1 calc R . .
N2 N 0.5660(4) 0.9868(3) 0.1663(3) 0.0474(9) Uani 1 1 d . . .
O02 O 0.4474(3) 0.9333(3) 0.1060(3) 0.0608(9) Uani 1 1 d . . .
C07 C 0.6809(4) 0.9485(3) 0.2094(4) 0.0420(10) Uani 1 1 d . . .
C08 C 0.6924(4) 0.8417(3) 0.1885(4) 0.0433(11) Uani 1 1 d . . .
C09 C 0.5901(5) 0.7563(3) 0.1222(4) 0.0444(11) Uani 1 1 d . . .
H09A H 0.4976 0.7601 0.0836 0.035(11) Uiso 1 1 calc R . .
N3 N 0.6401(4) 0.6688(3) 0.1204(3) 0.0474(9) Uani 1 1 d . A .
N4 N 0.7748(4) 0.6976(3) 0.1886(3) 0.0495(10) Uani 1 1 d . . .
C041 C 0.849(3) 0.610(3) 0.203(2) 0.066(9) Uani 0.50 1 d PD A 1
H04A H 0.9029 0.6077 0.1579 0.079 Uiso 0.50 1 calc PR A 1
H04Z H 0.7831 0.5448 0.1789 0.079 Uiso 0.50 1 calc PR A 1
C042 C 0.9457(13) 0.6223(10) 0.3210(14) 0.066(4) Uani 0.50 1 d PD A 1
H04B H 0.8993 0.6402 0.3695 0.079 Uiso 0.50 1 calc PR A 1
H04C H 1.0282 0.6752 0.3414 0.079 Uiso 0.50 1 calc PR A 1
C043 C 0.982(3) 0.5121(17) 0.323(3) 0.18(2) Uani 0.50 1 d PD A 1
H04D H 0.9258 0.4694 0.3496 0.212 Uiso 0.50 1 calc PR A 1
H04E H 0.9728 0.4757 0.2516 0.212 Uiso 0.50 1 calc PR A 1
C044 C 1.132(2) 0.5437(16) 0.403(2) 0.140(11) Uani 0.50 1 d PD A 1
H04F H 1.1763 0.4839 0.4044 0.210 Uiso 0.50 1 calc PR A 1
H04G H 1.1356 0.5699 0.4752 0.210 Uiso 0.50 1 calc PR A 1
H04H H 1.1788 0.5974 0.3819 0.210 Uiso 0.50 1 calc PR A 1
C4A1 C 0.880(3) 0.629(2) 0.2152(19) 0.053(6) Uani 0.50 1 d P A 2
H4AA H 0.8593 0.5731 0.1519 0.064 Uiso 0.50 1 calc PR A 2
H4AB H 0.9718 0.6692 0.2340 0.064 Uiso 0.50 1 calc PR A 2
C42A C 0.8789(16) 0.5840(14) 0.3060(16) 0.082(5) Uani 0.50 1 d P A 2
H42A H 0.7844 0.5498 0.2885 0.098 Uiso 0.50 1 calc PR A 2
H42B H 0.9052 0.6405 0.3696 0.098 Uiso 0.50 1 calc PR A 2
C43A C 0.992(3) 0.491(3) 0.342(3) 0.177(16) Uani 0.50 1 d P A 2
H43A H 1.0160 0.4827 0.4167 0.213 Uiso 0.50 1 calc PR A 2
H43B H 0.9536 0.4226 0.2920 0.213 Uiso 0.50 1 calc PR A 2
C44A C 1.074(3) 0.531(3) 0.331(3) 0.169(15) Uani 0.50 1 d P A 2
H44A H 1.1455 0.4893 0.3414 0.254 Uiso 0.50 1 calc PR A 2
H44B H 1.1108 0.5959 0.3842 0.254 Uiso 0.50 1 calc PR A 2
H44C H 1.0425 0.5441 0.2588 0.254 Uiso 0.50 1 calc PR A 2
C010 C 0.8102(5) 0.7995(4) 0.2295(4) 0.0507(12) Uani 1 1 d . A .
H01A H 0.903(4) 0.835(3) 0.279(4) 0.053(13) Uiso 1 1 d . . .
Br1 Br 1.1265(4) 1.2029(5) 0.0354(6) 0.325(3) Uani 0.50 1 d P . 1
C1S C 1.089(2) 1.065(3) 0.1090(19) 0.81(12) Uani 0.50 1 d PD . 1
H1SA H 1.0712 1.0777 0.1744 0.969 Uiso 0.50 1 d PR . 1
H1SB H 1.1747 1.0390 0.1257 0.969 Uiso 0.50 1 d PR . 1
C2S C 1.0000 1.0000 0.0000 0.49(5) Uani 1 2 d SD . 1
H2SA H 1.0229 0.9830 -0.0627 0.586 Uiso 0.50 1 d PR . 1
H2SB H 0.9176 1.0294 -0.0217 0.586 Uiso 0.50 1 d PR . 1
C3S C 0.914(4) 0.9109(19) 0.001(2) 0.33(3) Uani 0.50 1 d PD . 1
H3SA H 0.8640 0.9178 0.0485 0.402 Uiso 0.50 1 d PR . 1
H3SB H 0.9950 0.8825 0.0327 0.402 Uiso 0.50 1 d PR . 1
C4S C 0.8583(15) 0.8416(17) -0.1268(14) 0.181(14) Uani 0.50 1 d PD . 1
H4SA H 0.8218 0.7707 -0.1276 0.272 Uiso 0.50 1 d PR . 1
H4SB H 0.7826 0.8768 -0.1553 0.272 Uiso 0.50 1 d PR . 1
H4SC H 0.9124 0.8418 -0.1710 0.272 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'
Br Br -0.2901 2.4595 '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'
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
O1 Cu1 O1 180.0 . 2_776 ?
O1 Cu1 O2 90.69(13) . . ?
O1 Cu1 O2 89.31(13) 2_776 . ?
O1 Cu1 O2 89.31(13) . 2_776 ?
O1 Cu1 O2 90.69(13) 2_776 2_776 ?
O2 Cu1 O2 180.00(15) . 2_776 ?
O1 Cu1 O01 86.02(12) . 2_776 ?
O1 Cu1 O01 93.98(12) 2_776 2_776 ?
O2 Cu1 O01 81.43(12) . 2_776 ?
O2 Cu1 O01 98.57(12) 2_776 2_776 ?
O1 Cu1 O01 93.98(12) . . ?
O1 Cu1 O01 86.02(12) 2_776 . ?
O2 Cu1 O01 98.57(12) . . ?
O2 Cu1 O01 81.43(12) 2_776 . ?
O01 Cu1 O01 179.998(2) 2_776 . ?
C2 O1 Cu1 125.3(3) . . ?
F1 C1 F2 105.9(6) . . ?
F1 C1 F3 106.5(6) . . ?
F2 C1 F3 106.7(6) . . ?
F1 C1 C2 111.2(5) . . ?
F2 C1 C2 112.1(5) . . ?
F3 C1 C2 113.9(5) . . ?
O1 C2 C3 128.1(5) . . ?
O1 C2 C1 113.3(4) . . ?
C3 C2 C1 118.6(4) . . ?
O1 C2 Cu1 33.9(2) . . ?
C3 C2 Cu1 94.4(3) . . ?
C1 C2 Cu1 146.8(3) . . ?
C4 C3 C2 121.6(5) . . ?
O2 C4 C3 128.8(5) . . ?
O2 C4 C5 113.5(4) . . ?
C3 C4 C5 117.8(5) . . ?
O2 C4 Cu1 34.8(2) . . ?
C3 C4 Cu1 94.4(3) . . ?
C5 C4 Cu1 147.4(4) . . ?
F4 C5 F6 107.6(7) . . ?
F4 C5 F5 101.9(7) . . ?
F6 C5 F5 105.4(6) . . ?
F4 C5 C4 111.2(5) . . ?
F6 C5 C4 116.2(5) . . ?
F5 C5 C4 113.4(5) . . ?
C4 O2 Cu1 124.1(3) . . ?
O4 Cu2 O4 180.0 2_665 . ?
O4 Cu2 O3 92.29(13) 2_665 2_665 ?
O4 Cu2 O3 87.71(13) . 2_665 ?
O4 Cu2 O3 87.71(13) 2_665 . ?
O4 Cu2 O3 92.29(13) . . ?
O3 Cu2 O3 180.0 2_665 . ?
O4 Cu2 N3 95.46(13) 2_665 2_665 ?
O4 Cu2 N3 84.54(12) . 2_665 ?
O3 Cu2 N3 92.66(13) 2_665 2_665 ?
O3 Cu2 N3 87.34(13) . 2_665 ?
O4 Cu2 N3 84.54(12) 2_665 . ?
O4 Cu2 N3 95.46(12) . . ?
O3 Cu2 N3 87.35(13) 2_665 . ?
O3 Cu2 N3 92.65(13) . . ?
N3 Cu2 N3 180.0 2_665 . ?
C7 O3 Cu2 124.0(3) . . ?
F9A C6 F9 117.3(17) . . ?
F9A C6 F7 83(2) . . ?
F9 C6 F7 109(2) . . ?
F9A C6 F8A 103.8(17) . . ?
F9 C6 F8A 19(2) . . ?
F7 C6 F8A 122(2) . . ?
F9A C6 F7A 104(2) . . ?
F9 C6 F7A 92(2) . . ?
F7 C6 F7A 22(3) . . ?
F8A C6 F7A 109(2) . . ?
F9A C6 F8 23(2) . . ?
F9 C6 F8 109.9(16) . . ?
F7 C6 F8 106(2) . . ?
F8A C6 F8 92.6(17) . . ?
F7A C6 F8 127(2) . . ?
F9A C6 C7 116.4(12) . . ?
F9 C6 C7 113.4(15) . . ?
F7 C6 C7 114.1(15) . . ?
F8A C6 C7 113.2(15) . . ?
F7A C6 C7 110.1(17) . . ?
F8 C6 C7 104.5(12) . . ?
C6 F7 F9A 48.1(16) . . ?
F9A F8 C6 65(5) . . ?
F8 F9A C6 92(5) . . ?
F8 F9A F7 141(6) . . ?
C6 F9A F7 48.8(15) . . ?
O3 C7 C8 127.1(5) . . ?
O3 C7 C6 114.6(5) . . ?
C8 C7 C6 118.3(5) . . ?
O3 C7 Cu2 34.7(2) . . ?
C8 C7 Cu2 92.6(3) . . ?
C6 C7 Cu2 149.0(4) . . ?
C9 C8 C7 123.3(5) . . ?
C9 C8 Cu2 61.3(3) . . ?
C7 C8 Cu2 62.1(3) . . ?
O4 C9 C8 128.3(5) . . ?
O4 C9 C10 112.7(5) . . ?
C8 C9 C10 119.0(5) . . ?
O4 C9 Cu2 34.3(2) . . ?
C8 C9 Cu2 94.1(3) . . ?
C10 C9 Cu2 146.8(4) . . ?
F11A C10 F10 109.5(17) . . ?
F11A C10 F11 115(2) . . ?
F10 C10 F11 89.6(19) . . ?
F11A C10 F10A 97(2) . . ?
F10 C10 F10A 108.1(18) . . ?
F11 C10 F10A 22(3) . . ?
F11A C10 F12A 98.7(17) . . ?
F10 C10 F12A 14(2) . . ?
F11 C10 F12A 102.7(18) . . ?
F10A C10 F12A 119.7(18) . . ?
F11A C10 F12 3.7(18) . . ?
F10 C10 F12 112.4(14) . . ?
F11 C10 F12 116.3(18) . . ?
F10A C10 F12 98.1(17) . . ?
F12A C10 F12 101.2(14) . . ?
F11A C10 C9 113.4(11) . . ?
F10 C10 C9 115.3(14) . . ?
F11 C10 C9 112.2(12) . . ?
F10A C10 C9 111.6(13) . . ?
F12A C10 C9 114.0(13) . . ?
F12 C10 C9 109.8(10) . . ?
C9 O4 Cu2 124.3(3) . . ?
N1 O01 Cu1 125.0(3) . . ?
O01 N1 C07 124.5(4) . . ?
O01 N1 C01 121.7(4) . . ?
C07 N1 C01 112.7(4) . . ?
N1 C01 C03 111.0(4) . . ?
N1 C01 C02 106.4(4) . . ?
C03 C01 C02 109.3(4) . . ?
N1 C01 C04 100.0(3) . . ?
C03 C01 C04 116.4(4) . . ?
C02 C01 C04 113.0(4) . . ?
N2 C04 C05 109.7(4) . . ?
N2 C04 C06 106.4(4) . . ?
C05 C04 C06 110.3(4) . . ?
N2 C04 C01 100.0(3) . . ?
C05 C04 C01 116.1(4) . . ?
C06 C04 C01 113.5(4) . . ?
O02 N2 C07 125.4(4) . . ?
O02 N2 C04 121.7(4) . . ?
C07 N2 C04 112.2(4) . . ?
N1 C07 N2 108.1(4) . . ?
N1 C07 C08 126.1(4) . . ?
N2 C07 C08 125.7(4) . . ?
C010 C08 C09 104.1(4) . . ?
C010 C08 C07 127.4(4) . . ?
C09 C08 C07 128.6(4) . . ?
N3 C09 C08 111.6(4) . . ?
C09 N3 N4 104.8(4) . . ?
C09 N3 Cu2 122.8(3) . . ?
N4 N3 Cu2 132.3(3) . . ?
C010 N4 N3 112.2(4) . . ?
C010 N4 C041 134.0(11) . . ?
N3 N4 C041 113.8(11) . . ?
C010 N4 C4A1 120.9(12) . . ?
N3 N4 C4A1 126.9(11) . . ?
C041 N4 C4A1 14(2) . . ?
N4 C041 C042 111(2) . . ?
C041 C042 C043 102(2) . . ?
C044 C043 C042 98.5(16) . . ?
C42A C4A1 N4 110(2) . . ?
C4A1 C42A C43A 115(2) . . ?
C44A C43A C42A 96(4) . . ?
N4 C010 C08 107.3(4) . . ?
C4S Br1 C3S 71.0(11) 2_775 2_775 ?
C4S Br1 C1S 29.0(9) 2_775 . ?
C3S Br1 C1S 43.0(12) 2_775 . ?
C4S C1S C2S 125(3) 2_775 . ?
C4S C1S C3S 72(2) 2_775 2_775 ?
C2S C1S C3S 55.2(10) . 2_775 ?
C4S C1S Br1 33.5(13) 2_775 . ?
C2S C1S Br1 91.3(17) . . ?
C3S C1S Br1 39.8(12) 2_775 . ?
C3S C2S C3S 179.997(9) . 2_775 ?
C3S C2S C1S 65.4(15) . 2_775 ?
C3S C2S C1S 114.6(15) 2_775 2_775 ?
C3S C2S C1S 114.6(15) . . ?
C3S C2S C1S 65.4(15) 2_775 . ?
C1S C2S C1S 179.998(6) 2_775 . ?
C2S C3S Br1 144(2) . 2_775 ?
C2S C3S C1S 59.3(13) . 2_775 ?
Br1 C3S C1S 97.3(17) 2_775 2_775 ?
C2S C3S C4S 102.5(15) . . ?
Br1 C3S C4S 53.0(9) 2_775 . ?
C1S C3S C4S 45.1(15) 2_775 . ?
C1S C4S Br1 117.5(17) 2_775 2_775 ?
C1S C4S C3S 62.7(17) 2_775 . ?
Br1 C4S C3S 55.9(10) 2_775 . ?
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 O1 1.965(3) . ?
Cu1 O1 1.965(3) 2_776 ?
Cu1 O2 1.987(3) . ?
Cu1 O2 1.987(3) 2_776 ?
Cu1 O01 2.291(3) 2_776 ?
Cu1 O01 2.291(3) . ?
O1 C2 1.252(5) . ?
C1 F1 1.282(7) . ?
C1 F2 1.288(7) . ?
C1 F3 1.308(6) . ?
C1 C2 1.524(7) . ?
C2 C3 1.386(7) . ?
C3 C4 1.374(6) . ?
C4 O2 1.254(5) . ?
C4 C5 1.513(7) . ?
C5 F4 1.258(7) . ?
C5 F6 1.273(6) . ?
C5 F5 1.285(7) . ?
Cu2 O4 1.942(3) 2_665 ?
Cu2 O4 1.942(3) . ?
Cu2 O3 1.968(3) 2_665 ?
Cu2 O3 1.969(3) . ?
Cu2 N3 2.492(4) 2_665 ?
Cu2 N3 2.492(4) . ?
O3 C7 1.255(5) . ?
C6 F9A 1.25(2) . ?
C6 F9 1.29(2) . ?
C6 F7 1.26(3) . ?
C6 F8A 1.29(2) . ?
C6 F7A 1.32(4) . ?
C6 F8 1.38(3) . ?
C6 C7 1.528(8) . ?
F7 F9A 1.67(5) . ?
F8 F9A 0.54(5) . ?
C7 C8 1.386(7) . ?
C8 C9 1.356(7) . ?
C9 O4 1.259(5) . ?
C9 C10 1.526(7) . ?
C10 F11A 1.11(2) . ?
C10 F10 1.260(17) . ?
C10 F11 1.30(3) . ?
C10 F10A 1.30(2) . ?
C10 F12A 1.312(18) . ?
C10 F12 1.44(2) . ?
O01 N1 1.306(4) . ?
N1 C07 1.332(5) . ?
N1 C01 1.489(6) . ?
C01 C03 1.504(6) . ?
C01 C02 1.535(7) . ?
C01 C04 1.554(7) . ?
C04 N2 1.501(5) . ?
C04 C05 1.514(6) . ?
C04 C06 1.530(7) . ?
N2 O02 1.271(5) . ?
N2 C07 1.341(5) . ?
C07 C08 1.430(6) . ?
C08 C010 1.391(6) . ?
C08 C09 1.398(6) . ?
C09 N3 1.333(5) . ?
N3 N4 1.355(5) . ?
N4 C010 1.332(6) . ?
N4 C041 1.48(4) . ?
N4 C4A1 1.50(3) . ?
C041 C042 1.521(19) . ?
C042 C043 1.556(17) . ?
C043 C044 1.52(2) . ?
C4A1 C42A 1.46(3) . ?
C42A C43A 1.82(4) . ?
C43A C44A 1.04(4) . ?
Br1 C4S 1.422(19) 2_775 ?
Br1 C3S 1.47(2) 2_775 ?
Br1 C1S 2.29(4) . ?
C1S C4S 1.25(4) 2_775 ?
C1S C2S 1.486(18) . ?
C1S C3S 1.57(4) 2_775 ?
C2S C3S 1.419(18) . ?
C2S C3S 1.419(18) 2_775 ?
C2S C1S 1.486(18) 2_775 ?
C3S Br1 1.47(2) 2_775 ?
C3S C1S 1.57(4) 2_775 ?
C3S C4S 1.684(17) . ?
C4S C1S 1.25(4) 2_775 ?
C4S Br1 1.422(19) 2_775 ?
