#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306203.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_4306203
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                98.882(4)
_cell_angle_beta                 112.109(4)
_cell_angle_gamma                96.311(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7539(19)
_cell_length_b                   13.328(2)
_cell_length_c                   13.738(3)
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.40
_cell_measurement_theta_min      2.37
_cell_volume                     1771.7(6)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1745
_diffrn_reflns_av_sigmaI/netI    0.1997
_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       -15
_diffrn_reflns_number            13807
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.021
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                2359
_reflns_number_total             5085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_03.cif
_cod_data_source_block           Bu_br295
_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        1771.8(5)
_cod_original_formula_sum        'C26 H29.50 Br0.50 Cu F12 N4 O6'
_cod_database_code               4306203
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 0.0528(5) Uani 1 2 d S . .
O1 O 0.8703(6) 0.8722(3) 0.4730(4) 0.0620(15) Uani 1 1 d . . .
C1 C 0.7051(17) 0.7540(9) 0.4836(12) 0.108(4) Uani 1 1 d . . .
F1 F 0.7835(10) 0.6925(6) 0.5177(9) 0.211(5) Uani 1 1 d . . .
F2 F 0.6443(10) 0.7159(6) 0.3817(7) 0.191(4) Uani 1 1 d . . .
F3 F 0.6116(9) 0.7416(4) 0.5193(8) 0.176(4) Uani 1 1 d . . .
C2 C 0.7762(9) 0.8631(7) 0.5065(8) 0.064(2) Uani 1 1 d . . .
C3 C 0.7384(12) 0.9424(9) 0.5554(9) 0.076(3) Uani 1 1 d . . .
H3 H 0.674(6) 0.925(4) 0.554(5) 0.01(2) Uiso 1 1 d . . .
C4 C 0.7909(9) 1.0433(7) 0.5771(7) 0.058(2) Uani 1 1 d . . .
C5 C 0.7352(17) 1.1193(9) 0.6300(11) 0.103(4) Uani 1 1 d . . .
F4 F 0.8232(12) 1.1578(9) 0.7273(8) 0.221(6) Uani 1 1 d . . .
F5 F 0.7244(11) 1.2023(6) 0.5973(9) 0.188(4) Uani 1 1 d . . .
F6 F 0.6336(12) 1.0921(5) 0.6456(12) 0.238(7) Uani 1 1 d . . .
O2 O 0.8887(6) 1.0818(4) 0.5560(4) 0.0609(15) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0624(5) Uani 1 2 d S . .
O3 O 0.4881(6) 0.5479(4) -0.1314(5) 0.0679(17) Uani 1 1 d . . .
C6 C 0.518(2) 0.5609(11) -0.2883(11) 0.092(4) Uani 1 1 d . . .
F7 F 0.413(4) 0.597(3) -0.316(2) 0.121(11) Uani 0.50 1 d P . .
F8 F 0.605(6) 0.646(3) -0.274(4) 0.19(2) Uani 0.50 1 d P . .
F9 F 0.517(5) 0.492(2) -0.372(3) 0.107(11) Uani 0.50 1 d P . .
F7A F 0.369(4) 0.542(3) -0.342(3) 0.169(19) Uani 0.50 1 d P . .
F8A F 0.566(6) 0.518(3) -0.352(4) 0.18(2) Uani 0.50 1 d P . .
F9A F 0.557(6) 0.6488(19) -0.275(3) 0.149(18) Uani 0.50 1 d P . .
C7 C 0.5497(11) 0.5197(6) -0.1867(8) 0.069(3) Uani 1 1 d . . .
C8 C 0.6525(12) 0.4623(7) -0.1606(9) 0.077(3) Uani 1 1 d . . .
H8A H 0.690(6) 0.444(4) -0.207(5) 0.04(2) Uiso 1 1 d . . .
C9 C 0.6976(9) 0.4249(6) -0.0673(8) 0.062(2) Uani 1 1 d . . .
C10 C 0.8118(13) 0.3631(11) -0.0475(12) 0.077(3) Uani 1 1 d . . .
F10 F 0.892(3) 0.381(2) -0.094(2) 0.093(7) Uani 0.50 1 d P . .
F11 F 0.922(4) 0.420(2) 0.027(4) 0.19(2) Uani 0.50 1 d P . .
F12 F 0.775(4) 0.272(3) -0.032(4) 0.182(18) Uani 0.50 1 d P . .
F10A F 0.897(3) 0.379(3) 0.050(3) 0.117(12) Uani 0.50 1 d P . .
F11A F 0.770(2) 0.2696(11) -0.068(3) 0.159(16) Uani 0.50 1 d P . .
F12A F 0.842(3) 0.3382(18) -0.136(2) 0.106(9) Uani 0.50 1 d P . .
O4 O 0.6535(6) 0.4357(4) 0.0047(4) 0.0594(15) Uani 1 1 d . . .
O01 O 0.9061(6) 1.0173(4) 0.3222(4) 0.0691(17) Uani 1 1 d . . .
N1 N 0.7806(8) 1.0248(5) 0.2699(6) 0.0602(19) Uani 1 1 d . . .
C01 C 0.7432(10) 1.1291(6) 0.2548(7) 0.066(2) Uani 1 1 d . . .
C02 C 0.7893(13) 1.1563(9) 0.1671(10) 0.097(3) Uani 1 1 d . . .
H02A H 0.7414 1.1051 0.1018 0.24(9) Uiso 1 1 calc R . .
H02B H 0.8857 1.1580 0.1902 0.05(2) Uiso 1 1 calc R . .
H02C H 0.7695 1.2228 0.1545 0.10(3) Uiso 1 1 calc R . .
C03 C 0.8124(13) 1.2092(7) 0.3575(8) 0.090(3) Uani 1 1 d . . .
H03A H 0.7795 1.1917 0.4098 0.07(3) Uiso 1 1 calc R . .
H03B H 0.7927 1.2755 0.3441 0.14(4) Uiso 1 1 calc R . .
H03C H 0.9093 1.2117 0.3842 0.10(4) Uiso 1 1 calc R . .
C04 C 0.5861(10) 1.0990(6) 0.2128(7) 0.064(2) Uani 1 1 d . . .
C05 C 0.5028(14) 1.1502(8) 0.1245(8) 0.091(3) Uani 1 1 d . . .
H05A H 0.5382 1.1459 0.0698 0.10(4) Uiso 1 1 calc R . .
H05B H 0.5084 1.2215 0.1544 0.13(4) Uiso 1 1 calc R . .
H05C H 0.4092 1.1157 0.0937 0.10(4) Uiso 1 1 calc R . .
C06 C 0.5331(12) 1.1076(7) 0.3016(8) 0.082(3) Uani 1 1 d . . .
H06A H 0.5864 1.0753 0.3571 0.05(2) Uiso 1 1 calc R . .
H06B H 0.4393 1.0737 0.2724 0.08(3) Uiso 1 1 calc R . .
H06C H 0.5401 1.1791 0.3313 0.15(5) Uiso 1 1 calc R . .
N2 N 0.5652(8) 0.9849(5) 0.1667(6) 0.0587(19) Uani 1 1 d . . .
O02 O 0.4499(6) 0.9318(4) 0.1066(5) 0.0776(18) Uani 1 1 d . . .
C07 C 0.6786(10) 0.9467(6) 0.2064(7) 0.055(2) Uani 1 1 d . . .
C08 C 0.6911(9) 0.8416(6) 0.1871(6) 0.053(2) Uani 1 1 d . B .
C09 C 0.5915(10) 0.7563(6) 0.1213(6) 0.059(2) Uani 1 1 d . . .
H09A H 0.5007 0.7597 0.0826 0.05(2) Uiso 1 1 calc R . .
N3 N 0.6421(7) 0.6687(5) 0.1204(5) 0.0586(18) Uani 1 1 d . . .
N4 N 0.7751(8) 0.6976(5) 0.1871(5) 0.070(2) Uani 1 1 d . B .
C041 C 0.8641(11) 0.6232(7) 0.2064(9) 0.100(4) Uani 1 1 d D . .
H04A H 0.9233 0.6361 0.1693 0.120 Uiso 1 1 calc R A 1
H04Z H 0.8067 0.5562 0.1692 0.120 Uiso 1 1 calc R A 1
C042 C 0.954(3) 0.611(2) 0.3153(15) 0.116(14) Uani 0.50 1 d PD B 1
H04B H 0.9089 0.6261 0.3633 0.139 Uiso 0.50 1 calc PR B 1
H04C H 1.0374 0.6620 0.3414 0.139 Uiso 0.50 1 calc PR B 1
C043 C 0.995(3) 0.503(3) 0.323(3) 0.145(18) Uani 0.50 1 d PD B 1
H04D H 0.9329 0.4579 0.3402 0.174 Uiso 0.50 1 calc PR B 1
H04E H 1.0040 0.4698 0.2590 0.174 Uiso 0.50 1 calc PR B 1
C044 C 1.134(3) 0.542(3) 0.419(4) 0.21(2) Uani 0.50 1 d PD B 1
H04F H 1.1859 0.4871 0.4261 0.316 Uiso 0.50 1 calc PR B 1
H04G H 1.1199 0.5624 0.4832 0.316 Uiso 0.50 1 calc PR B 1
H04H H 1.1826 0.5996 0.4058 0.316 Uiso 0.50 1 calc PR B 1
C42A C 0.893(3) 0.602(3) 0.316(2) 0.136(17) Uani 0.50 1 d PD B 2
H42A H 0.8108 0.6012 0.3291 0.163 Uiso 0.50 1 calc PR B 2
H42B H 0.9617 0.6585 0.3687 0.163 Uiso 0.50 1 calc PR B 2
C43A C 0.945(5) 0.499(3) 0.335(7) 0.34(6) Uani 0.50 1 d PD B 2
H43A H 0.9613 0.4887 0.4069 0.409 Uiso 0.50 1 calc PR B 2
H43B H 0.8832 0.4396 0.2819 0.409 Uiso 0.50 1 calc PR B 2
C44A C 1.075(5) 0.526(3) 0.319(4) 0.151(14) Uani 0.50 1 d PD B 2
H44A H 1.1298 0.4737 0.3376 0.226 Uiso 0.50 1 calc PR B 2
H44B H 1.1256 0.5915 0.3652 0.226 Uiso 0.50 1 calc PR B 2
H44C H 1.0540 0.5295 0.2458 0.226 Uiso 0.50 1 calc PR B 2
C010 C 0.8062(12) 0.7989(7) 0.2268(7) 0.064(3) Uani 1 1 d . . .
H01A H 0.884(6) 0.824(4) 0.273(5) 0.02(2) Uiso 1 1 d . . .
Br1 Br 1.1205(8) 1.1957(8) 0.0273(10) 0.405(5) Uani 0.50 1 d PD . 1
C1S C 1.035(6) 1.0932(19) 0.084(3) 0.94(19) Uani 0.50 1 d PD . 1
H1SA H 1.0166 1.1062 0.1495 1.130 Uiso 0.50 1 d PR . 1
H1SB H 1.1200 1.0675 0.1008 1.130 Uiso 0.50 1 d PR . 1
C2S C 1.0000 1.0000 0.0000 0.60(8) Uani 1 2 d SD . 1
H2SA H 1.0229 0.9830 -0.0627 0.715 Uiso 0.50 1 d PR . 1
H2SB H 0.9176 1.0294 -0.0217 0.715 Uiso 0.50 1 d PR . 1
C3S C 0.887(5) 0.923(3) -0.013(4) 0.45(6) Uani 0.50 1 d PD . 1
H3SA H 0.8376 0.9297 0.0341 0.544 Uiso 0.50 1 d PR . 1
H3SB H 0.9686 0.8944 0.0183 0.544 Uiso 0.50 1 d PR . 1
C4S C 0.8651(17) 0.8458(19) -0.1244(18) 0.168(18) Uani 0.50 1 d PD . 1
H4SA H 0.8287 0.7748 -0.1252 0.251 Uiso 0.50 1 d PR . 1
H4SB H 0.7894 0.8809 -0.1530 0.251 Uiso 0.50 1 d PR . 1
H4SC H 0.9192 0.8459 -0.1687 0.251 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 179.998(1) . 2_776 ?
O1 Cu1 O2 89.6(2) . 2_776 ?
O1 Cu1 O2 90.4(2) 2_776 2_776 ?
O1 Cu1 O2 90.4(2) . . ?
O1 Cu1 O2 89.6(2) 2_776 . ?
O2 Cu1 O2 179.999(2) 2_776 . ?
O1 Cu1 O01 93.6(2) . . ?
O1 Cu1 O01 86.4(2) 2_776 . ?
O2 Cu1 O01 81.3(2) 2_776 . ?
O2 Cu1 O01 98.7(2) . . ?
O1 Cu1 O01 86.4(2) . 2_776 ?
O1 Cu1 O01 93.6(2) 2_776 2_776 ?
O2 Cu1 O01 98.7(2) 2_776 2_776 ?
O2 Cu1 O01 81.3(2) . 2_776 ?
O01 Cu1 O01 179.998(2) . 2_776 ?
C2 O1 Cu1 125.8(5) . . ?
F1 C1 F3 106.7(11) . . ?
F1 C1 F2 103.7(12) . . ?
F3 C1 F2 104.7(13) . . ?
F1 C1 C2 114.1(13) . . ?
F3 C1 C2 114.9(11) . . ?
F2 C1 C2 111.7(10) . . ?
O1 C2 C3 124.7(9) . . ?
O1 C2 C1 113.3(9) . . ?
C3 C2 C1 122.0(10) . . ?
O1 C2 Cu1 33.5(3) . . ?
C3 C2 Cu1 91.5(6) . . ?
C1 C2 Cu1 146.4(8) . . ?
C4 C3 C2 127.6(10) . . ?
C4 C3 Cu1 64.0(6) . . ?
C2 C3 Cu1 63.8(6) . . ?
O2 C4 C3 125.5(9) . . ?
O2 C4 C5 114.5(9) . . ?
C3 C4 C5 120.0(10) . . ?
O2 C4 Cu1 34.3(4) . . ?
C3 C4 Cu1 91.4(7) . . ?
C5 C4 Cu1 148.3(8) . . ?
F6 C5 F5 108.2(14) . . ?
F6 C5 F4 101.1(12) . . ?
F5 C5 F4 97.9(11) . . ?
F6 C5 C4 120.2(10) . . ?
F5 C5 C4 116.6(10) . . ?
F4 C5 C4 109.3(13) . . ?
C4 O2 Cu1 124.6(5) . . ?
O4 Cu2 O4 180.0 . 2_665 ?
O4 Cu2 O3 88.1(2) . 2_665 ?
O4 Cu2 O3 91.9(2) 2_665 2_665 ?
O4 Cu2 O3 91.9(2) . . ?
O4 Cu2 O3 88.1(2) 2_665 . ?
O3 Cu2 O3 180.0 2_665 . ?
O4 Cu2 N3 84.9(2) . 2_665 ?
O4 Cu2 N3 95.1(2) 2_665 2_665 ?
O3 Cu2 N3 92.8(2) 2_665 2_665 ?
O3 Cu2 N3 87.2(2) . 2_665 ?
O4 Cu2 N3 95.1(2) . . ?
O4 Cu2 N3 84.9(2) 2_665 . ?
O3 Cu2 N3 87.2(2) 2_665 . ?
O3 Cu2 N3 92.8(2) . . ?
N3 Cu2 N3 179.999(1) 2_665 . ?
C7 O3 Cu2 124.8(6) . . ?
F9A C6 F7 76(3) . . ?
F9A C6 F8A 105(3) . . ?
F7 C6 F8A 125(3) . . ?
F9A C6 F9 122(3) . . ?
F7 C6 F9 110(3) . . ?
F8A C6 F9 24(4) . . ?
F9A C6 F8 23(4) . . ?
F7 C6 F8 98(3) . . ?
F8A C6 F8 87(3) . . ?
F9 C6 F8 108(3) . . ?
F9A C6 F7A 108(3) . . ?
F7 C6 F7A 32(2) . . ?
F8A C6 F7A 109(3) . . ?
F9 C6 F7A 87(3) . . ?
F8 C6 F7A 127(3) . . ?
F9A C6 C7 115(2) . . ?
F7 C6 C7 114.1(18) . . ?
F8A C6 C7 114(2) . . ?
F9 C6 C7 113.6(18) . . ?
F8 C6 C7 113(2) . . ?
F7A C6 C7 105.6(19) . . ?
F7A F7 C6 91(6) . . ?
F7A F7 F9A 139(7) . . ?
C6 F7 F9A 49.8(19) . . ?
F9A F8 C6 60(6) . . ?
F8A F9 C6 71(8) . . ?
F7 F7A C6 57(4) . . ?
F9 F8A C6 85(9) . . ?
F8 F9A C6 98(6) . . ?
F8 F9A F7 146(8) . . ?
C6 F9A F7 54(2) . . ?
O3 C7 C8 126.5(9) . . ?
O3 C7 C6 115.8(10) . . ?
C8 C7 C6 117.4(11) . . ?
O3 C7 Cu2 34.5(4) . . ?
C8 C7 Cu2 92.3(6) . . ?
C6 C7 Cu2 150.2(9) . . ?
C9 C8 C7 123.7(9) . . ?
C9 C8 Cu2 61.5(5) . . ?
C7 C8 Cu2 62.3(6) . . ?
O4 C9 C8 126.7(9) . . ?
O4 C9 C10 114.5(9) . . ?
C8 C9 C10 118.8(10) . . ?
O4 C9 Cu2 33.7(4) . . ?
C8 C9 Cu2 93.1(6) . . ?
C10 C9 Cu2 147.9(8) . . ?
F11A C10 F10A 102(3) . . ?
F11A C10 F10 108.5(18) . . ?
F10A C10 F10 100(2) . . ?
F11A C10 F12 22(3) . . ?
F10A C10 F12 84(2) . . ?
F10 C10 F12 124.1(19) . . ?
F11A C10 F11 131(3) . . ?
F10A C10 F11 34(2) . . ?
F10 C10 F11 75(2) . . ?
F12 C10 F11 117(3) . . ?
F11A C10 F12A 82(2) . . ?
F10A C10 F12A 125(2) . . ?
F10 C10 F12A 32.3(11) . . ?
F12 C10 F12A 102(2) . . ?
F11 C10 F12A 106(3) . . ?
F11A C10 C9 112.8(15) . . ?
F10A C10 C9 115.3(14) . . ?
F10 C10 C9 116.2(17) . . ?
F12 C10 C9 111.3(16) . . ?
F11 C10 C9 108.0(19) . . ?
F12A C10 C9 112.7(17) . . ?
F12A F10 C10 81(4) . . ?
F12A F10 F11 132(6) . . ?
C10 F10 F11 53.4(19) . . ?
F10A F11 C10 71(5) . . ?
F10A F11 F10 111(6) . . ?
C10 F11 F10 52.0(19) . . ?
F11A F12 C10 70(4) . . ?
F11A F12 F10A 110(6) . . ?
C10 F12 F10A 47.0(16) . . ?
F11 F10A C10 75(5) . . ?
F11 F10A F12 122(6) . . ?
C10 F10A F12 48.8(16) . . ?
F12 F11A C10 88(5) . . ?
F12 F11A F12A 136(6) . . ?
C10 F11A F12A 52.5(13) . . ?
F10 F12A C10 67(4) . . ?
F10 F12A F11A 105(5) . . ?
C10 F12A F11A 45.4(13) . . ?
C9 O4 Cu2 125.3(6) . . ?
N1 O01 Cu1 125.3(5) . . ?
O01 N1 C07 126.1(7) . . ?
O01 N1 C01 120.3(7) . . ?
C07 N1 C01 112.2(7) . . ?
C03 C01 N1 111.4(7) . . ?
C03 C01 C02 111.2(9) . . ?
N1 C01 C02 105.5(7) . . ?
C03 C01 C04 116.3(9) . . ?
N1 C01 C04 99.2(6) . . ?
C02 C01 C04 112.1(8) . . ?
C05 C04 C06 110.0(8) . . ?
C05 C04 N2 108.7(7) . . ?
C06 C04 N2 106.3(7) . . ?
C05 C04 C01 116.4(8) . . ?
C06 C04 C01 113.7(8) . . ?
N2 C04 C01 100.8(7) . . ?
O02 N2 C07 124.6(7) . . ?
O02 N2 C04 122.7(7) . . ?
C07 N2 C04 112.3(7) . . ?
N2 C07 N1 108.4(7) . . ?
N2 C07 C08 126.5(8) . . ?
N1 C07 C08 125.1(8) . . ?
C010 C08 C09 102.8(8) . . ?
C010 C08 C07 128.3(8) . . ?
C09 C08 C07 128.8(8) . . ?
N3 C09 C08 112.0(8) . . ?
C09 N3 N4 104.8(6) . . ?
C09 N3 Cu2 121.9(6) . . ?
N4 N3 Cu2 133.1(5) . . ?
C010 N4 N3 110.9(7) . . ?
C010 N4 C041 128.2(9) . . ?
N3 N4 C041 120.9(7) . . ?
N4 C041 C042 124.4(13) . . ?
N4 C041 C42A 109.4(11) . . ?
C042 C041 C42A 25.4(14) . . ?
C041 C042 C043 116.6(19) . . ?
C044 C043 C042 97(2) . . ?
C041 C42A C43A 116(4) . . ?
C44A C43A C42A 97(3) . . ?
N4 C010 C08 109.4(9) . . ?
C4S Br1 C3S 64.6(15) 2_775 2_775 ?
C4S Br1 C1S 35.7(15) 2_775 . ?
C3S Br1 C1S 48.9(14) 2_775 . ?
C4S C1S C2S 129(3) 2_775 . ?
C4S C1S C3S 73(2) 2_775 2_775 ?
C2S C1S C3S 57.7(11) . 2_775 ?
C4S C1S Br1 48.1(17) 2_775 . ?
C2S C1S Br1 101.3(13) . . ?
C3S C1S Br1 50.6(17) 2_775 . ?
C3S C2S C3S 179.997(8) . 2_775 ?
C3S C2S C1S 62.8(14) . 2_775 ?
C3S C2S C1S 117.2(14) 2_775 2_775 ?
C3S C2S C1S 117.2(14) . . ?
C3S C2S C1S 62.8(14) 2_775 . ?
C1S C2S C1S 179.998(10) 2_775 . ?
C2S C3S Br1 128(3) . 2_775 ?
C2S C3S C1S 59.5(13) . 2_775 ?
Br1 C3S C1S 80.5(19) 2_775 2_775 ?
C2S C3S C4S 101.8(17) . . ?
Br1 C3S C4S 55.7(14) 2_775 . ?
C1S C3S C4S 43.3(15) 2_775 . ?
C1S C4S Br1 96(3) 2_775 2_775 ?
C1S C4S C3S 63.3(17) 2_775 . ?
Br1 C4S C3S 60(2) 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 1.969(5) . ?
Cu1 O1 1.969(5) 2_776 ?
Cu1 O2 1.984(5) 2_776 ?
Cu1 O2 1.984(5) . ?
Cu1 O01 2.325(6) . ?
Cu1 O01 2.325(6) 2_776 ?
O1 C2 1.261(9) . ?
C1 F1 1.255(14) . ?
C1 F3 1.281(13) . ?
C1 F2 1.290(13) . ?
C1 C2 1.494(12) . ?
C2 C3 1.347(12) . ?
C3 C4 1.342(12) . ?
C4 O2 1.268(9) . ?
C4 C5 1.464(13) . ?
C5 F6 1.217(13) . ?
C5 F5 1.258(12) . ?
C5 F4 1.295(14) . ?
Cu2 O4 1.926(5) . ?
Cu2 O4 1.926(5) 2_665 ?
Cu2 O3 1.970(6) 2_665 ?
Cu2 O3 1.970(6) . ?
Cu2 N3 2.514(6) 2_665 ?
Cu2 N3 2.514(6) . ?
O3 C7 1.226(10) . ?
C6 F9A 1.16(3) . ?
C6 F7 1.23(3) . ?
C6 F8A 1.27(4) . ?
C6 F9 1.34(4) . ?
C6 F8 1.33(4) . ?
C6 F7A 1.46(4) . ?
C6 C7 1.512(14) . ?
F7 F7A 0.78(5) . ?
F7 F9A 1.48(6) . ?
F8 F9A 0.52(10) . ?
F9 F8A 0.54(8) . ?
C7 C8 1.381(12) . ?
C8 C9 1.381(12) . ?
C9 O4 1.246(9) . ?
C9 C10 1.516(12) . ?
C10 F11A 1.227(19) . ?
C10 F10A 1.27(3) . ?
C10 F10 1.27(3) . ?
C10 F12 1.31(3) . ?
C10 F11 1.30(4) . ?
C10 F12A 1.37(3) . ?
F10 F12A 0.74(2) . ?
F10 F11 1.56(5) . ?
F11 F10A 0.74(5) . ?
F12 F11A 0.48(6) . ?
F12 F10A 1.73(4) . ?
F11A F12A 1.71(5) . ?
O01 N1 1.292(8) . ?
N1 C07 1.340(9) . ?
N1 C01 1.512(9) . ?
C01 C03 1.501(11) . ?
C01 C02 1.542(11) . ?
C01 C04 1.547(12) . ?
C04 C05 1.521(10) . ?
C04 C06 1.524(11) . ?
C04 N2 1.511(9) . ?
N2 O02 1.255(7) . ?
N2 C07 1.329(10) . ?
C07 C08 1.416(10) . ?
C08 C010 1.377(11) . ?
C08 C09 1.394(10) . ?
C09 N3 1.342(9) . ?
N3 N4 1.348(8) . ?
N4 C010 1.329(10) . ?
N4 C041 1.439(10) . ?
C041 C042 1.493(17) . ?
C041 C42A 1.498(17) . ?
C042 C043 1.550(19) . ?
C043 C044 1.53(2) . ?
C42A C43A 1.55(2) . ?
C43A C44A 1.51(2) . ?
Br1 C4S 1.48(3) 2_775 ?
Br1 C3S 1.55(4) 2_775 ?
Br1 C1S 1.98(2) . ?
C1S C4S 1.16(4) 2_775 ?
C1S C2S 1.466(18) . ?
C1S C3S 1.51(4) 2_775 ?
C2S C3S 1.436(19) . ?
C2S C3S 1.437(19) 2_775 ?
C2S C1S 1.466(18) 2_775 ?
C3S Br1 1.55(4) 2_775 ?
C3S C1S 1.51(4) 2_775 ?
C3S C4S 1.622(19) . ?
C4S C1S 1.16(4) 2_775 ?
C4S Br1 1.48(3) 2_775 ?
