#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306201.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_4306201
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                98.646(4)
_cell_angle_beta                 111.193(4)
_cell_angle_gamma                97.421(4)
_cell_formula_units_Z            2
_cell_length_a                   10.502(3)
_cell_length_b                   13.177(4)
_cell_length_c                   13.445(4)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.39
_cell_volume                     1680.7(9)
_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      136(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0990
_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            17007
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                4839
_reflns_number_total             6904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_01.cif
_cod_data_source_block           Bu_br137
_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        1680.7(8)
_cod_original_formula_sum        'C26 H29.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306201
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 0.02448(19) Uani 1 2 d S . .
O1 O 0.8613(3) 0.8707(2) 0.4691(2) 0.0325(6) Uani 1 1 d . . .
C1 C 0.6845(4) 0.7501(3) 0.4780(4) 0.0371(10) Uani 1 1 d . . .
F1 F 0.7700(3) 0.6906(2) 0.5247(3) 0.0722(10) Uani 1 1 d . . .
F2 F 0.6284(3) 0.7105(2) 0.3717(2) 0.0711(10) Uani 1 1 d . . .
F3 F 0.5826(3) 0.7413(2) 0.5136(2) 0.0557(8) Uani 1 1 d . . .
C2 C 0.7633(4) 0.8636(3) 0.5016(3) 0.0306(9) Uani 1 1 d . . .
C3 C 0.7203(4) 0.9420(3) 0.5552(4) 0.0338(9) Uani 1 1 d . . .
H3 H 0.652(4) 0.925(3) 0.578(3) 0.025(10) Uiso 1 1 d . . .
C4 C 0.7854(4) 1.0452(3) 0.5772(3) 0.0316(9) Uani 1 1 d . . .
C5 C 0.7349(5) 1.1277(4) 0.6404(4) 0.0439(11) Uani 1 1 d . . .
F4 F 0.8276(4) 1.1659(4) 0.7373(3) 0.1150(18) Uani 1 1 d . . .
F5 F 0.7170(4) 1.2089(3) 0.5930(4) 0.0918(12) Uani 1 1 d . . .
F6 F 0.6169(4) 1.0938(2) 0.6462(4) 0.0967(15) Uani 1 1 d . . .
O2 O 0.8839(3) 1.0844(2) 0.5546(2) 0.0329(6) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0319(2) Uani 1 2 d S . .
O3 O 0.4926(3) 0.5515(2) -0.1322(2) 0.0335(6) Uani 1 1 d . . .
C6 C 0.5292(5) 0.5678(4) -0.2928(4) 0.0439(11) Uani 1 1 d . . .
F7 F 0.3976(16) 0.5896(13) -0.3331(14) 0.048(3) Uani 0.50 1 d P . .
F8 F 0.620(2) 0.6584(14) -0.2718(18) 0.069(5) Uani 0.50 1 d P . .
F9 F 0.532(3) 0.5049(11) -0.3742(18) 0.048(4) Uani 0.50 1 d P . .
F7A F 0.403(2) 0.5696(19) -0.333(2) 0.114(8) Uani 0.50 1 d P . .
F8A F 0.568(3) 0.5069(16) -0.3634(19) 0.070(6) Uani 0.50 1 d P . .
F9A F 0.595(2) 0.6600(11) -0.2749(17) 0.071(6) Uani 0.50 1 d P . .
C7 C 0.5614(4) 0.5260(3) -0.1872(3) 0.0328(9) Uani 1 1 d . . .
C8 C 0.6677(5) 0.4681(3) -0.1617(4) 0.0380(10) Uani 1 1 d . . .
H8A H 0.698(5) 0.456(4) -0.212(4) 0.044(13) Uiso 1 1 d . . .
C9 C 0.7090(4) 0.4301(3) -0.0668(3) 0.0313(9) Uani 1 1 d . . .
C10 C 0.8254(4) 0.3683(3) -0.0437(4) 0.0354(10) Uani 1 1 d . . .
F10 F 0.895(2) 0.376(2) -0.1106(19) 0.074(7) Uani 0.50 1 d P . .
F11 F 0.932(4) 0.412(3) 0.053(3) 0.066(9) Uani 0.50 1 d P . .
F12 F 0.774(2) 0.263(2) -0.057(2) 0.044(4) Uani 0.50 1 d P . .
F10A F 0.911(3) 0.396(3) 0.058(3) 0.048(4) Uani 0.50 1 d P . .
F11A F 0.778(2) 0.275(2) -0.049(2) 0.059(6) Uani 0.50 1 d P . .
F12A F 0.8868(18) 0.3675(19) -0.1135(14) 0.044(4) Uani 0.50 1 d P . .
O4 O 0.6599(3) 0.4374(2) 0.0063(2) 0.0310(6) Uani 1 1 d . . .
O01 O 0.9191(3) 1.0205(2) 0.3243(2) 0.0373(7) Uani 1 1 d . . .
N1 N 0.7914(3) 1.0307(2) 0.2709(3) 0.0311(7) Uani 1 1 d . . .
C01 C 0.7563(4) 1.1355(3) 0.2535(3) 0.0341(9) Uani 1 1 d . . .
C02 C 0.8075(5) 1.1610(4) 0.1655(4) 0.0476(12) Uani 1 1 d . . .
H02A H 0.7576 1.1078 0.0980 0.068(17) Uiso 1 1 calc R . .
H02B H 0.9077 1.1618 0.1902 0.046(13) Uiso 1 1 calc R . .
H02C H 0.7902 1.2300 0.1518 0.053(14) Uiso 1 1 calc R . .
C03 C 0.8288(5) 1.2182(3) 0.3589(4) 0.0402(10) Uani 1 1 d . . .
H03A H 0.7944 1.2000 0.4139 0.040(12) Uiso 1 1 calc R . .
H03B H 0.8090 1.2866 0.3450 0.051(14) Uiso 1 1 calc R . .
H03C H 0.9295 1.2214 0.3855 0.056(15) Uiso 1 1 calc R . .
C04 C 0.5948(4) 1.1068(3) 0.2129(3) 0.0332(9) Uani 1 1 d . . .
C05 C 0.5165(5) 1.1611(4) 0.1257(4) 0.0439(11) Uani 1 1 d . . .
H05A H 0.5544 1.1562 0.0688 0.053(14) Uiso 1 1 calc R . .
H05B H 0.5266 1.2350 0.1581 0.079(18) Uiso 1 1 calc R . .
H05C H 0.4177 1.1275 0.0936 0.08(2) Uiso 1 1 calc R . .
C06 C 0.5416(5) 1.1162(3) 0.3048(4) 0.0373(10) Uani 1 1 d . . .
H06A H 0.5964 1.0830 0.3620 0.063(16) Uiso 1 1 calc R . .
H06B H 0.4434 1.0812 0.2759 0.038(12) Uiso 1 1 calc R . .
H06C H 0.5507 1.1903 0.3355 0.037(12) Uiso 1 1 calc R . .
N2 N 0.5702(3) 0.9916(3) 0.1679(3) 0.0317(7) Uani 1 1 d . . .
O02 O 0.4485(3) 0.9373(2) 0.1078(2) 0.0366(7) Uani 1 1 d . . .
C07 C 0.6859(4) 0.9510(3) 0.2107(3) 0.0289(8) Uani 1 1 d . . .
C08 C 0.6943(4) 0.8435(3) 0.1903(3) 0.0279(8) Uani 1 1 d . . .
C09 C 0.5885(4) 0.7565(3) 0.1231(3) 0.0294(8) Uani 1 1 d . . .
H09A H 0.4946 0.7607 0.0833 0.053(14) Uiso 1 1 calc R . .
N3 N 0.6371(3) 0.6679(2) 0.1224(3) 0.0317(7) Uani 1 1 d . A .
N4 N 0.7741(3) 0.6981(3) 0.1909(3) 0.0314(7) Uani 1 1 d . . .
C041 C 0.8409(12) 0.6148(15) 0.2020(12) 0.026(3) Uani 0.50 1 d PD A 1
H04A H 0.8950 0.6128 0.1551 0.031 Uiso 0.50 1 calc PR A 1
H04Z H 0.7702 0.5490 0.1760 0.031 Uiso 0.50 1 calc PR A 1
C042 C 0.9399(13) 0.6199(8) 0.3204(10) 0.054(3) Uani 0.50 1 d PD A 1
H04B H 0.8863 0.6196 0.3676 0.065 Uiso 0.50 1 calc PR A 1
H04C H 1.0105 0.6858 0.3474 0.065 Uiso 0.50 1 calc PR A 1
C043 C 1.013(2) 0.5251(13) 0.3262(11) 0.085(6) Uani 0.50 1 d PD A 1
H04D H 0.9485 0.4628 0.3247 0.102 Uiso 0.50 1 calc PR A 1
H04E H 1.0363 0.5101 0.2609 0.102 Uiso 0.50 1 calc PR A 1
C044 C 1.1418(13) 0.5426(10) 0.4245(13) 0.071(4) Uani 0.50 1 d PD A 1
H04F H 1.1847 0.4809 0.4232 0.106 Uiso 0.50 1 calc PR A 1
H04G H 1.1195 0.5545 0.4896 0.106 Uiso 0.50 1 calc PR A 1
H04H H 1.2069 0.6040 0.4265 0.106 Uiso 0.50 1 calc PR A 1
C4A1 C 0.8837(12) 0.6235(14) 0.2252(12) 0.026(3) Uani 0.50 1 d P A 2
H4AA H 0.8629 0.5639 0.1636 0.031 Uiso 0.50 1 calc PR A 2
H4AB H 0.9793 0.6629 0.2445 0.031 Uiso 0.50 1 calc PR A 2
C42A C 0.8733(9) 0.5854(8) 0.3189(8) 0.034(2) Uani 0.50 1 d P A 2
H42A H 0.7743 0.5579 0.3036 0.040 Uiso 0.50 1 calc PR A 2
H42B H 0.9093 0.6440 0.3836 0.040 Uiso 0.50 1 calc PR A 2
C43A C 0.9589(15) 0.4967(10) 0.3438(12) 0.050(4) Uani 0.50 1 d P A 2
H43A H 0.9550 0.4748 0.4101 0.060 Uiso 0.50 1 calc PR A 2
H43B H 0.9160 0.4351 0.2823 0.060 Uiso 0.50 1 calc PR A 2
C44A C 1.1055(16) 0.5312(12) 0.3605(12) 0.066(4) Uani 0.50 1 d P A 2
H44A H 1.1549 0.4733 0.3745 0.099 Uiso 0.50 1 calc PR A 2
H44B H 1.1493 0.5905 0.4231 0.099 Uiso 0.50 1 calc PR A 2
H44C H 1.1098 0.5528 0.2949 0.099 Uiso 0.50 1 calc PR A 2
C010 C 0.8119(4) 0.8008(3) 0.2321(3) 0.0294(8) Uani 1 1 d . A .
H01A H 0.902(4) 0.829(3) 0.278(3) 0.021(10) Uiso 1 1 d . . .
Br1 Br 1.13432(19) 1.20986(19) 0.03293(19) 0.1215(7) Uani 0.50 1 d P . 1
C1S C 1.115(2) 1.0810(16) 0.086(2) 0.54(6) Uani 0.50 1 d PD . 1
H1SA H 1.0970 1.0940 0.1516 0.651 Uiso 0.50 1 d PR . 1
H1SB H 1.2005 1.0553 0.1029 0.651 Uiso 0.50 1 d PR . 1
C2S C 1.0000 1.0000 0.0000 0.120(5) Uani 1 2 d SD . 1
H2SA H 1.0229 0.9830 -0.0627 0.144 Uiso 0.50 1 d PR . 1
H2SB H 0.9176 1.0294 -0.0217 0.144 Uiso 0.50 1 d PR . 1
C3S C 0.971(2) 0.9010(11) 0.0395(12) 0.139(8) Uani 0.50 1 d PD . 1
H3SA H 0.9217 0.9078 0.0870 0.167 Uiso 0.50 1 d PR . 1
H3SB H 1.0526 0.8725 0.0712 0.167 Uiso 0.50 1 d PR . 1
C4S C 0.8691(16) 0.8357(14) -0.0919(15) 0.32(3) Uani 0.50 1 d PD . 1
H4SA H 0.8327 0.7648 -0.0927 0.483 Uiso 0.50 1 d PR . 1
H4SB H 0.7934 0.8709 -0.1205 0.483 Uiso 0.50 1 d PR . 1
H4SC H 0.9232 0.8359 -0.1361 0.483 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
O1 Cu1 O1 180.00(11) . 2_776 ?
O1 Cu1 O2 90.32(11) . . ?
O1 Cu1 O2 89.69(11) 2_776 . ?
O1 Cu1 O2 89.68(11) . 2_776 ?
O1 Cu1 O2 90.32(11) 2_776 2_776 ?
O2 Cu1 O2 179.999(1) . 2_776 ?
O1 Cu1 O01 85.70(10) . 2_776 ?
O1 Cu1 O01 94.30(10) 2_776 2_776 ?
O2 Cu1 O01 81.37(10) . 2_776 ?
O2 Cu1 O01 98.64(10) 2_776 2_776 ?
O1 Cu1 O01 94.30(10) . . ?
O1 Cu1 O01 85.70(10) 2_776 . ?
O2 Cu1 O01 98.63(10) . . ?
O2 Cu1 O01 81.37(10) 2_776 . ?
O01 Cu1 O01 180.00(14) 2_776 . ?
C2 O1 Cu1 124.8(3) . . ?
F1 C1 F3 107.1(4) . . ?
F1 C1 F2 108.0(4) . . ?
F3 C1 F2 107.1(4) . . ?
F1 C1 C2 110.6(4) . . ?
F3 C1 C2 113.5(3) . . ?
F2 C1 C2 110.4(3) . . ?
O1 C2 C3 129.2(4) . . ?
O1 C2 C1 112.9(4) . . ?
C3 C2 C1 117.9(3) . . ?
O1 C2 Cu1 34.28(18) . . ?
C3 C2 Cu1 95.0(3) . . ?
C1 C2 Cu1 146.7(3) . . ?
C4 C3 C2 120.7(4) . . ?
O2 C4 C3 129.5(4) . . ?
O2 C4 C5 112.7(4) . . ?
C3 C4 C5 117.8(4) . . ?
O2 C4 Cu1 35.19(18) . . ?
C3 C4 Cu1 94.8(3) . . ?
C5 C4 Cu1 146.6(3) . . ?
F4 C5 F6 109.5(5) . . ?
F4 C5 F5 105.2(5) . . ?
F6 C5 F5 105.9(4) . . ?
F4 C5 C4 110.9(4) . . ?
F6 C5 C4 114.2(4) . . ?
F5 C5 C4 110.7(4) . . ?
C4 O2 Cu1 123.7(3) . . ?
O4 Cu2 O4 180.000(2) 2_665 . ?
O4 Cu2 O3 92.16(11) 2_665 2_665 ?
O4 Cu2 O3 87.84(11) . 2_665 ?
O4 Cu2 O3 87.84(11) 2_665 . ?
O4 Cu2 O3 92.16(11) . . ?
O3 Cu2 O3 180.0 2_665 . ?
O4 Cu2 N3 84.47(11) 2_665 . ?
O4 Cu2 N3 95.53(11) . . ?
O3 Cu2 N3 87.13(11) 2_665 . ?
O3 Cu2 N3 92.88(11) . . ?
O4 Cu2 N3 95.53(11) 2_665 2_665 ?
O4 Cu2 N3 84.47(11) . 2_665 ?
O3 Cu2 N3 92.88(11) 2_665 2_665 ?
O3 Cu2 N3 87.12(11) . 2_665 ?
N3 Cu2 N3 180.0 . 2_665 ?
C7 O3 Cu2 124.4(3) . . ?
F7A C6 F9A 107.3(15) . . ?
F7A C6 F9 96.8(16) . . ?
F9A C6 F9 114.8(13) . . ?
F7A C6 F8 117.4(14) . . ?
F9A C6 F8 10.5(17) . . ?
F9 C6 F8 109.0(13) . . ?
F7A C6 F8A 111.7(16) . . ?
F9A C6 F8A 107.1(13) . . ?
F9 C6 F8A 15(2) . . ?
F8 C6 F8A 99.5(14) . . ?
F7A C6 F7 10.6(17) . . ?
F9A C6 F7 96.7(12) . . ?
F9 C6 F7 102.9(14) . . ?
F8 C6 F7 106.9(12) . . ?
F8A C6 F7 117.4(13) . . ?
F7A C6 C7 109.2(11) . . ?
F9A C6 C7 111.8(11) . . ?
F9 C6 C7 115.4(10) . . ?
F8 C6 C7 108.9(10) . . ?
F8A C6 C7 109.7(10) . . ?
F7 C6 C7 113.3(7) . . ?
O3 C7 C8 127.7(4) . . ?
O3 C7 C6 115.4(4) . . ?
C8 C7 C6 116.8(4) . . ?
O3 C7 Cu2 34.60(19) . . ?
C8 C7 Cu2 93.4(3) . . ?
C6 C7 Cu2 149.7(3) . . ?
C9 C8 C7 121.8(4) . . ?
O4 C9 C8 128.3(4) . . ?
O4 C9 C10 112.5(4) . . ?
C8 C9 C10 119.2(4) . . ?
O4 C9 Cu2 34.02(18) . . ?
C8 C9 Cu2 94.4(3) . . ?
C10 C9 Cu2 146.2(3) . . ?
F10A C10 F11A 101(2) . . ?
F10A C10 F12A 114.0(19) . . ?
F11A C10 F12A 106.6(17) . . ?
F10A C10 F12 103.9(19) . . ?
F11A C10 F12 4(2) . . ?
F12A C10 F12 102.6(15) . . ?
F10A C10 F11 14(4) . . ?
F11A C10 F11 112(2) . . ?
F12A C10 F11 103(2) . . ?
F12 C10 F11 114.8(18) . . ?
F10A C10 F10 111(2) . . ?
F11A C10 F10 111.3(17) . . ?
F12A C10 F10 5(2) . . ?
F12 C10 F10 107.4(17) . . ?
F11 C10 F10 99(2) . . ?
F10A C10 C9 110.9(12) . . ?
F11A C10 C9 110.1(10) . . ?
F12A C10 C9 113.6(6) . . ?
F12 C10 C9 111.0(9) . . ?
F11 C10 C9 111.7(13) . . ?
F10 C10 C9 112.6(9) . . ?
C9 O4 Cu2 124.7(3) . . ?
N1 O01 Cu1 123.6(2) . . ?
O01 N1 C07 124.4(3) . . ?
O01 N1 C01 121.9(3) . . ?
C07 N1 C01 112.7(3) . . ?
O01 N1 Cu1 36.46(17) . . ?
C07 N1 Cu1 117.2(2) . . ?
C01 N1 Cu1 122.2(2) . . ?
N1 C01 C03 110.7(3) . . ?
N1 C01 C02 105.4(3) . . ?
C03 C01 C02 111.1(4) . . ?
N1 C01 C04 99.8(3) . . ?
C03 C01 C04 115.3(3) . . ?
C02 C01 C04 113.6(4) . . ?
C05 C04 N2 110.6(3) . . ?
C05 C04 C06 110.8(3) . . ?
N2 C04 C06 105.5(3) . . ?
C05 C04 C01 115.0(4) . . ?
N2 C04 C01 100.3(3) . . ?
C06 C04 C01 113.7(4) . . ?
O02 N2 C07 124.7(3) . . ?
O02 N2 C04 122.3(3) . . ?
C07 N2 C04 112.3(3) . . ?
N1 C07 N2 107.6(3) . . ?
N1 C07 C08 126.3(3) . . ?
N2 C07 C08 126.0(4) . . ?
C010 C08 C09 104.3(3) . . ?
C010 C08 C07 126.8(4) . . ?
C09 C08 C07 128.9(4) . . ?
N3 C09 C08 111.5(3) . . ?
C09 N3 N4 104.3(3) . . ?
C09 N3 Cu2 123.3(3) . . ?
N4 N3 Cu2 132.0(2) . . ?
C041 N4 C010 134.8(6) . . ?
C041 N4 N3 112.2(6) . . ?
C010 N4 N3 112.9(3) . . ?
C041 N4 C4A1 14.4(9) . . ?
C010 N4 C4A1 120.4(6) . . ?
N3 N4 C4A1 126.6(6) . . ?
N4 C041 C042 113.3(12) . . ?
C041 C042 C043 110.4(11) . . ?
C044 C043 C042 113.1(12) . . ?
C42A C4A1 N4 108.1(11) . . ?
C4A1 C42A C43A 110.5(9) . . ?
C44A C43A C42A 112.0(10) . . ?
N4 C010 C08 107.0(4) . . ?
C4S Br1 C3S 75.4(9) 2_775 2_775 ?
C4S Br1 C1S 24.5(15) 2_775 . ?
C3S Br1 C1S 54.7(8) 2_775 . ?
C4S C1S C2S 126.6(18) 2_775 . ?
C4S C1S C3S 73.6(16) 2_775 2_775 ?
C2S C1S C3S 56.8(10) . 2_775 ?
C4S C1S Br1 24.4(14) 2_775 . ?
C2S C1S Br1 109.6(15) . . ?
C3S C1S Br1 53.0(11) 2_775 . ?
C1S C2S C1S 179.999(7) 2_775 . ?
C1S C2S C3S 112.3(11) 2_775 2_775 ?
C1S C2S C3S 67.7(11) . 2_775 ?
C1S C2S C3S 67.7(11) 2_775 . ?
C1S C2S C3S 112.3(11) . . ?
C3S C2S C3S 179.997(4) 2_775 . ?
C2S C3S Br1 127.5(9) . 2_775 ?
C2S C3S C4S 90.6(9) . . ?
Br1 C3S C4S 37.2(7) 2_775 . ?
C2S C3S C1S 55.5(8) . 2_775 ?
Br1 C3S C1S 72.3(11) 2_775 2_775 ?
C4S C3S C1S 36.9(9) . 2_775 ?
C1S C4S Br1 131(3) 2_775 2_775 ?
C1S C4S C3S 69.5(18) 2_775 . ?
Br1 C4S C3S 67.5(11) 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 1.977(3) . ?
Cu1 O1 1.977(3) 2_776 ?
Cu1 O2 2.003(3) . ?
Cu1 O2 2.003(3) 2_776 ?
Cu1 O01 2.274(3) 2_776 ?
Cu1 O01 2.274(3) . ?
O1 C2 1.252(4) . ?
C1 F1 1.317(5) . ?
C1 F3 1.320(5) . ?
C1 F2 1.323(5) . ?
C1 C2 1.540(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.377(6) . ?
C4 O2 1.252(5) . ?
C4 C5 1.544(6) . ?
C5 F4 1.287(5) . ?
C5 F6 1.295(5) . ?
C5 F5 1.325(6) . ?
Cu2 O4 1.945(2) 2_665 ?
Cu2 O4 1.945(2) . ?
Cu2 O3 1.976(3) 2_665 ?
Cu2 O3 1.976(3) . ?
Cu2 N3 2.459(3) . ?
Cu2 N3 2.459(3) 2_665 ?
O3 C7 1.248(5) . ?
C6 F7A 1.24(2) . ?
C6 F9A 1.261(16) . ?
C6 F9 1.282(19) . ?
C6 F8 1.353(18) . ?
C6 F8A 1.36(2) . ?
C6 F7 1.376(18) . ?
C6 C7 1.538(6) . ?
C7 C8 1.403(6) . ?
C8 C9 1.384(6) . ?
C9 O4 1.261(4) . ?
C9 C10 1.521(6) . ?
C10 F10A 1.29(4) . ?
C10 F11A 1.25(3) . ?
C10 F12A 1.317(19) . ?
C10 F12 1.38(3) . ?
C10 F11 1.36(4) . ?
C10 F10 1.36(2) . ?
O01 N1 1.308(4) . ?
N1 C07 1.335(5) . ?
N1 C01 1.504(5) . ?
C01 C03 1.522(6) . ?
C01 C02 1.529(6) . ?
C01 C04 1.556(6) . ?
C04 C05 1.507(6) . ?
C04 N2 1.499(5) . ?
C04 C06 1.524(6) . ?
N2 O02 1.281(4) . ?
N2 C07 1.360(5) . ?
C07 C08 1.422(5) . ?
C08 C010 1.390(5) . ?
C08 C09 1.413(5) . ?
C09 N3 1.334(5) . ?
N3 N4 1.364(4) . ?
N4 C041 1.376(17) . ?
N4 C010 1.332(5) . ?
N4 C4A1 1.596(14) . ?
C041 C042 1.539(13) . ?
C042 C043 1.548(14) . ?
C043 C044 1.469(14) . ?
C4A1 C42A 1.46(2) . ?
C42A C43A 1.569(17) . ?
C43A C44A 1.47(2) . ?
Br1 C4S 1.072(18) 2_775 ?
Br1 C3S 1.638(17) 2_775 ?
Br1 C1S 1.96(2) . ?
C1S C4S 1.08(2) 2_775 ?
C1S C2S 1.493(18) . ?
C1S C3S 1.68(3) 2_775 ?
C2S C1S 1.493(18) 2_775 ?
C2S C3S 1.516(13) 2_775 ?
C2S C3S 1.516(13) . ?
C3S Br1 1.638(17) 2_775 ?
C3S C4S 1.716(16) . ?
C3S C1S 1.68(3) 2_775 ?
C4S C1S 1.08(2) 2_775 ?
C4S Br1 1.072(18) 2_775 ?
