#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306206.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_4306206
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 Cl0.5 Cu F12 N4 O6'
_chemical_formula_weight         803.30
_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)) chlorobutane 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                99.030(2)
_cell_angle_beta                 111.918(2)
_cell_angle_gamma                96.623(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4345(17)
_cell_length_b                   13.140(2)
_cell_length_c                   13.434(2)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.42
_cell_volume                     1656.9(4)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       12
_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            16038
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          1.612
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+3.8049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                5722
_reflns_number_total             6672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_06.cif
_cod_data_source_block           Bu_Cl120
_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        1656.9(5)
_cod_original_formula_sum        'C26 H29.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306206
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 0.5000 0.02103(14) Uani 1 2 d S . .
O1 O 0.1152(2) -0.08567(19) 0.44411(19) 0.0293(5) Uani 1 1 d . . .
C1 C 0.2623(4) -0.1301(3) 0.3577(4) 0.0391(9) Uani 1 1 d . . .
F1 F 0.1657(9) -0.1713(11) 0.2616(9) 0.068(3) Uani 0.50 1 d P . .
F2 F 0.2899(11) -0.2084(7) 0.4138(8) 0.065(2) Uani 0.50 1 d P . .
F3 F 0.3750(12) -0.1019(10) 0.3404(12) 0.079(3) Uani 0.50 1 d P . .
F1A F 0.1781(17) -0.1531(15) 0.2544(13) 0.134(7) Uani 0.50 1 d P . .
F2A F 0.2655(14) -0.2174(8) 0.3888(12) 0.100(5) Uani 0.50 1 d P . .
F3A F 0.3897(9) -0.0942(9) 0.3643(11) 0.051(3) Uani 0.50 1 d P . .
C2 C 0.2136(3) -0.0480(3) 0.4215(3) 0.0274(7) Uani 1 1 d . . .
C3 C 0.2799(4) 0.0553(3) 0.4455(3) 0.0305(8) Uani 1 1 d . . .
H3A H 0.352(4) 0.068(3) 0.430(3) 0.032(10) Uiso 1 1 d . . .
C4 C 0.2366(3) 0.1344(3) 0.4990(3) 0.0264(7) Uani 1 1 d . . .
C5 C 0.3155(4) 0.2475(3) 0.5230(3) 0.0324(8) Uani 1 1 d . . .
F4 F 0.4167(3) 0.25524(18) 0.4866(2) 0.0476(6) Uani 1 1 d . . .
F5 F 0.3695(9) 0.2905(7) 0.6396(6) 0.0318(16) Uani 0.50 1 d P . .
F6 F 0.2268(3) 0.30790(19) 0.4768(2) 0.0551(7) Uani 1 1 d . . .
F5A F 0.3771(13) 0.2843(10) 0.6190(8) 0.061(3) Uani 0.50 1 d P . .
O2 O 0.1395(2) 0.12784(18) 0.53165(19) 0.0279(5) Uani 1 1 d . . .
Cu2 Cu -0.5000 -0.5000 0.0000 0.02591(15) Uani 1 2 d S . .
O3 O -0.6618(2) -0.43605(17) -0.00888(19) 0.0262(5) Uani 1 1 d . . .
C6 C -0.8312(4) -0.3666(3) 0.0386(3) 0.0312(8) Uani 1 1 d . . .
F7 F -0.9144(8) -0.3895(6) -0.0667(7) 0.0334(18) Uani 0.50 1 d P . .
F8 F -0.7800(11) -0.2578(7) 0.0505(9) 0.0334(19) Uani 0.50 1 d P . .
F9 F -0.8839(9) -0.3655(9) 0.1097(10) 0.042(2) Uani 0.50 1 d P . .
F8A F -0.7856(13) -0.2770(8) 0.0474(12) 0.049(3) Uani 0.50 1 d P . .
F9A F -0.9138(9) -0.3773(10) 0.0995(11) 0.041(2) Uani 0.50 1 d P . .
F7A F -0.9372(9) -0.4146(7) -0.0605(9) 0.042(2) Uani 0.50 1 d P . .
C7 C -0.7118(3) -0.4283(2) 0.0629(3) 0.0264(7) Uani 1 1 d . . .
C8 C -0.6709(4) -0.4657(3) 0.1587(3) 0.0329(8) Uani 1 1 d . . .
H8A H -0.716(5) -0.438(4) 0.209(4) 0.048(13) Uiso 1 1 d . . .
C9 C -0.5630(4) -0.5243(3) 0.1857(3) 0.0285(7) Uani 1 1 d . . .
C10 C -0.5306(5) -0.5642(3) 0.2919(3) 0.0394(9) Uani 1 1 d . . .
F10 F -0.5321(13) -0.4902(9) 0.3729(10) 0.052(3) Uani 0.50 1 d P . .
F11 F -0.6264(11) -0.6515(9) 0.2749(11) 0.061(3) Uani 0.50 1 d P . .
F12 F -0.3991(8) -0.5899(7) 0.3331(7) 0.0377(15) Uani 0.50 1 d P . .
F10A F -0.5610(13) -0.5070(9) 0.3667(10) 0.047(2) Uani 0.50 1 d P . .
F11A F -0.6053(15) -0.6551(9) 0.2718(10) 0.067(3) Uani 0.50 1 d P . .
F12A F -0.4074(16) -0.5707(13) 0.3319(12) 0.106(5) Uani 0.50 1 d P . .
O4 O -0.4917(2) -0.54996(17) 0.1336(2) 0.0272(5) Uani 1 1 d . . .
O01 O -0.0841(2) 0.02284(19) 0.3241(2) 0.0320(6) Uani 1 1 d . . .
N1 N -0.2132(3) 0.0316(2) 0.2709(3) 0.0283(6) Uani 1 1 d . . .
C01 C -0.2521(4) 0.1357(3) 0.2535(3) 0.0305(7) Uani 1 1 d . . .
C02 C -0.2042(5) 0.1639(3) 0.1647(4) 0.0417(10) Uani 1 1 d . . .
H02A H -0.114(4) 0.170(3) 0.186(3) 0.031(10) Uiso 1 1 d . . .
H02B H -0.231(4) 0.231(3) 0.153(3) 0.030(10) Uiso 1 1 d . . .
H02C H -0.248(5) 0.112(4) 0.096(4) 0.048(13) Uiso 1 1 d . . .
C03 C -0.1794(5) 0.2185(3) 0.3595(3) 0.0362(8) Uani 1 1 d . . .
H03A H -0.196(5) 0.197(4) 0.422(4) 0.046(12) Uiso 1 1 d . . .
H03B H -0.210(4) 0.283(4) 0.349(4) 0.042(12) Uiso 1 1 d . . .
H03C H -0.082(5) 0.228(4) 0.387(4) 0.047(13) Uiso 1 1 d . . .
C04 C -0.4132(4) 0.1070(3) 0.2129(3) 0.0295(7) Uani 1 1 d . . .
C05 C -0.4957(5) 0.1604(3) 0.1237(4) 0.0394(9) Uani 1 1 d . . .
H05A H -0.478(4) 0.138(3) 0.059(4) 0.041(12) Uiso 1 1 d . . .
H05B H -0.468(5) 0.234(4) 0.146(4) 0.050(13) Uiso 1 1 d . . .
H05C H -0.597(5) 0.135(4) 0.107(4) 0.048(13) Uiso 1 1 d . . .
C06 C -0.4651(4) 0.1166(3) 0.3050(3) 0.0350(8) Uani 1 1 d . . .
H06A H -0.570(5) 0.093(4) 0.279(4) 0.052(13) Uiso 1 1 d . . .
H06B H -0.457(4) 0.182(3) 0.341(3) 0.034(11) Uiso 1 1 d . . .
H06C H -0.406(4) 0.083(3) 0.366(3) 0.033(10) Uiso 1 1 d . . .
N2 N -0.4369(3) -0.0089(2) 0.1665(2) 0.0282(6) Uani 1 1 d . . .
O02 O -0.5580(3) -0.0622(2) 0.1052(2) 0.0337(6) Uani 1 1 d . . .
C07 C -0.3192(3) -0.0481(3) 0.2088(3) 0.0264(7) Uani 1 1 d . . .
C08 C -0.3086(3) -0.1563(3) 0.1889(3) 0.0248(7) Uani 1 1 d . . .
C09 C -0.4137(4) -0.2433(3) 0.1231(3) 0.0255(7) Uani 1 1 d . . .
H09A H -0.506(4) -0.247(3) 0.083(3) 0.028(10) Uiso 1 1 d . . .
N3 N -0.3620(3) -0.3313(2) 0.1231(2) 0.0272(6) Uani 1 1 d . . .
N4 N -0.2231(3) -0.3010(2) 0.1898(2) 0.0286(6) Uani 1 1 d . . .
C041 C -0.1306(4) -0.3775(3) 0.2157(3) 0.0336(8) Uani 1 1 d . . .
C042 C -0.1265(8) -0.4184(7) 0.3164(8) 0.025(2) Uani 0.50 1 d P . .
C043 C -0.0480(11) -0.5029(8) 0.3367(10) 0.035(2) Uani 0.50 1 d P . .
C044 C 0.1022(14) -0.4716(11) 0.3656(10) 0.045(3) Uani 0.50 1 d P . .
C42A C -0.097(2) -0.3886(14) 0.3271(14) 0.115(8) Uani 0.50 1 d P . .
C43A C -0.013(3) -0.4948(18) 0.3416(16) 0.123(9) Uani 0.50 1 d P . .
C44A C 0.135(2) -0.4563(16) 0.391(3) 0.137(12) Uani 0.50 1 d P . .
C010 C -0.1873(4) -0.1979(3) 0.2300(3) 0.0276(7) Uani 1 1 d . . .
H01A H -0.092(4) -0.168(3) 0.275(3) 0.034(10) Uiso 1 1 d . . .
Cl1A Cl -1.1559(9) -0.1629(10) -0.1832(11) 0.146(4) Uani 0.25 1 d PD . .
Cl1B Cl -1.1394(8) -0.2139(8) -0.0134(7) 0.102(3) Uani 0.25 1 d PD . .
C1A C -1.097(3) -0.093(3) -0.052(3) 0.37(6) Uani 0.25 1 d PD . .
C1B C -1.053(3) -0.116(2) -0.047(3) 0.279(18) Uani 0.25 1 d PD . .
C2A C -1.0000 0.0000 0.0000 0.185(8) Uani 1 2 d SD . .
C3A C -0.952(4) 0.081(3) -0.042(2) 0.26(2) Uani 0.50 1 d PD . .
C4A C -0.8927(19) 0.1763(17) 0.054(3) 0.171(9) Uani 0.50 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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
O2 Cu1 O2 180.0 2_556 . ?
O2 Cu1 O1 90.21(10) 2_556 2_556 ?
O2 Cu1 O1 89.79(10) . 2_556 ?
O2 Cu1 O1 89.79(10) 2_556 . ?
O2 Cu1 O1 90.21(10) . . ?
O1 Cu1 O1 180.0 2_556 . ?
O2 Cu1 O01 85.29(9) 2_556 2_556 ?
O2 Cu1 O01 94.71(9) . 2_556 ?
O1 Cu1 O01 81.69(9) 2_556 2_556 ?
O1 Cu1 O01 98.31(9) . 2_556 ?
O2 Cu1 O01 94.71(9) 2_556 . ?
O2 Cu1 O01 85.29(9) . . ?
O1 Cu1 O01 98.31(9) 2_556 . ?
O1 Cu1 O01 81.69(9) . . ?
O01 Cu1 O01 180.0 2_556 . ?
C2 O1 Cu1 124.2(2) . . ?
F2A C1 F1 93.8(9) . . ?
F2A C1 F1A 105.8(12) . . ?
F1 C1 F1A 13.5(14) . . ?
F2A C1 F3A 107.5(8) . . ?
F1 C1 F3A 117.8(8) . . ?
F1A C1 F3A 107.4(11) . . ?
F2A C1 F3 110.1(9) . . ?
F1 C1 F3 104.9(8) . . ?
F1A C1 F3 94.8(11) . . ?
F3A C1 F3 12.8(11) . . ?
F2A C1 F2 13.9(9) . . ?
F1 C1 F2 107.6(8) . . ?
F1A C1 F2 119.6(10) . . ?
F3A C1 F2 100.2(7) . . ?
F3 C1 F2 105.5(8) . . ?
F2A C1 C2 114.7(7) . . ?
F1 C1 C2 111.4(6) . . ?
F1A C1 C2 110.3(8) . . ?
F3A C1 C2 110.7(6) . . ?
F3 C1 C2 118.6(6) . . ?
F2 C1 C2 108.1(5) . . ?
O1 C2 C3 128.7(3) . . ?
O1 C2 C1 113.2(3) . . ?
C3 C2 C1 118.1(3) . . ?
C2 C3 C4 120.9(3) . . ?
O2 C4 C3 129.0(3) . . ?
O2 C4 C5 113.1(3) . . ?
C3 C4 C5 117.9(3) . . ?
F5A C5 F4 102.7(7) . . ?
F5A C5 F6 109.8(7) . . ?
F4 C5 F6 107.7(3) . . ?
F5A C5 F5 8.5(9) . . ?
F4 C5 F5 111.1(5) . . ?
F6 C5 F5 105.3(5) . . ?
F5A C5 C4 112.7(7) . . ?
F4 C5 C4 113.4(3) . . ?
F6 C5 C4 110.3(3) . . ?
F5 C5 C4 108.8(5) . . ?
C4 O2 Cu1 125.1(2) . . ?
O3 Cu2 O3 180.0 . 2_445 ?
O3 Cu2 O4 92.41(10) . . ?
O3 Cu2 O4 87.60(10) 2_445 . ?
O3 Cu2 O4 87.59(10) . 2_445 ?
O3 Cu2 O4 92.40(10) 2_445 2_445 ?
O4 Cu2 O4 180.00(14) . 2_445 ?
O3 Cu2 N3 95.47(10) . 2_445 ?
O3 Cu2 N3 84.53(10) 2_445 2_445 ?
O4 Cu2 N3 92.97(9) . 2_445 ?
O4 Cu2 N3 87.03(9) 2_445 2_445 ?
O3 Cu2 N3 84.53(9) . . ?
O3 Cu2 N3 95.47(10) 2_445 . ?
O4 Cu2 N3 87.03(9) . . ?
O4 Cu2 N3 92.97(9) 2_445 . ?
N3 Cu2 N3 180.0 2_445 . ?
C7 O3 Cu2 124.5(2) . . ?
F8A C6 F9 104.6(10) . . ?
F8A C6 F7 99.0(8) . . ?
F9 C6 F7 119.8(6) . . ?
F8A C6 F7A 115.5(8) . . ?
F9 C6 F7A 106.5(6) . . ?
F7 C6 F7A 17.9(6) . . ?
F8A C6 F9A 111.5(10) . . ?
F9 C6 F9A 11.6(7) . . ?
F7 C6 F9A 108.7(6) . . ?
F7A C6 F9A 95.0(6) . . ?
F8A C6 F8 2.0(12) . . ?
F9 C6 F8 102.9(8) . . ?
F7 C6 F8 99.2(6) . . ?
F7A C6 F8 115.4(6) . . ?
F9A C6 F8 109.6(8) . . ?
F8A C6 C7 109.5(7) . . ?
F9 C6 C7 111.1(6) . . ?
F7 C6 C7 111.5(5) . . ?
F7A C6 C7 109.5(5) . . ?
F9A C6 C7 115.4(6) . . ?
F8 C6 C7 111.2(5) . . ?
O3 C7 C8 128.8(3) . . ?
O3 C7 C6 113.0(3) . . ?
C8 C7 C6 118.2(3) . . ?
C7 C8 C9 121.3(3) . . ?
O4 C9 C8 128.4(3) . . ?
O4 C9 C10 115.1(3) . . ?
C8 C9 C10 116.4(3) . . ?
F12A C10 F11A 108.5(10) . . ?
F12A C10 F10A 108.9(9) . . ?
F11A C10 F10A 104.4(9) . . ?
F12A C10 F10 98.8(10) . . ?
F11A C10 F10 117.6(9) . . ?
F10A C10 F10 14.0(10) . . ?
F12A C10 F11 116.8(10) . . ?
F11A C10 F11 10.1(11) . . ?
F10A C10 F11 95.6(9) . . ?
F10 C10 F11 109.2(9) . . ?
F12A C10 F12 9.8(10) . . ?
F11A C10 F12 98.7(8) . . ?
F10A C10 F12 113.6(7) . . ?
F10 C10 F12 105.1(7) . . ?
F11 C10 F12 107.2(7) . . ?
F12A C10 C9 110.1(8) . . ?
F11A C10 C9 110.1(6) . . ?
F10A C10 C9 114.7(6) . . ?
F10 C10 C9 111.1(7) . . ?
F11 C10 C9 110.3(6) . . ?
F12 C10 C9 113.7(5) . . ?
C9 O4 Cu2 123.8(2) . . ?
N1 O01 Cu1 123.2(2) . . ?
O01 N1 C07 125.3(3) . . ?
O01 N1 C01 121.6(3) . . ?
C07 N1 C01 111.8(3) . . ?
N1 C01 C03 110.5(3) . . ?
N1 C01 C02 106.5(3) . . ?
C03 C01 C02 110.6(3) . . ?
N1 C01 C04 100.4(3) . . ?
C03 C01 C04 115.1(3) . . ?
C02 C01 C04 112.9(3) . . ?
N2 C04 C05 109.7(3) . . ?
N2 C04 C06 105.8(3) . . ?
C05 C04 C06 111.0(3) . . ?
N2 C04 C01 100.3(3) . . ?
C05 C04 C01 115.3(3) . . ?
C06 C04 C01 113.7(3) . . ?
O02 N2 C07 125.7(3) . . ?
O02 N2 C04 122.1(3) . . ?
C07 N2 C04 111.7(3) . . ?
N1 C07 N2 108.4(3) . . ?
N1 C07 C08 125.7(3) . . ?
N2 C07 C08 125.9(3) . . ?
C010 C08 C09 104.5(3) . . ?
C010 C08 C07 126.6(3) . . ?
C09 C08 C07 128.9(3) . . ?
N3 C09 C08 111.1(3) . . ?
C09 N3 N4 105.1(3) . . ?
C09 N3 Cu2 122.6(2) . . ?
N4 N3 Cu2 131.7(2) . . ?
C010 N4 N3 112.1(3) . . ?
C010 N4 C041 126.3(3) . . ?
N3 N4 C041 121.6(3) . . ?
C42A C041 N4 109.9(7) . . ?
C42A C041 C042 16.6(9) . . ?
N4 C041 C042 112.9(4) . . ?
C043 C042 C041 113.9(7) . . ?
C043 C042 C43A 11.4(11) . . ?
C041 C042 C43A 108.2(11) . . ?
C044 C043 C042 114.1(8) . . ?
C044 C043 C42A 100.1(11) . . ?
C042 C043 C42A 14.3(9) . . ?
C044 C043 C44A 8.6(13) . . ?
C042 C043 C44A 111.8(9) . . ?
C42A C043 C44A 97.5(12) . . ?
C43A C044 C043 1.4(15) . . ?
C041 C42A C043 107.4(12) . . ?
C041 C42A C43A 106.0(13) . . ?
C043 C42A C43A 11.3(11) . . ?
C044 C43A C44A 10.5(17) . . ?
C044 C43A C042 126(2) . . ?
C44A C43A C042 122.7(18) . . ?
C044 C43A C42A 112(2) . . ?
C44A C43A C42A 108.3(19) . . ?
C042 C43A C42A 14.4(8) . . ?
C43A C44A C043 2.9(12) . . ?
N4 C010 C08 107.2(3) . . ?
C4A Cl1A C1A 37.8(19) 2_355 . ?
C4A Cl1A C1B 30.7(10) 2_355 . ?
C1A Cl1A C1B 19.4(13) . . ?
C4A Cl1A Cl1B 14.2(8) 2_355 . ?
C1A Cl1A Cl1B 48.2(19) . . ?
C1B Cl1A Cl1B 44.5(7) . . ?
C4A Cl1B C1B 19(2) 2_355 . ?
C4A Cl1B C3A 59(2) 2_355 2_355 ?
C1B Cl1B C3A 40.1(15) . 2_355 ?
C4A Cl1B C1A 27.5(17) 2_355 . ?
C1B Cl1B C1A 18.4(12) . . ?
C3A Cl1B C1A 37.6(12) 2_355 . ?
C4A Cl1B Cl1A 26.8(18) 2_355 . ?
C1B Cl1B Cl1A 44.6(13) . . ?
C3A Cl1B Cl1A 81.2(10) 2_355 . ?
C1A Cl1B Cl1A 44.2(7) . . ?
C1B C1A C4A 55(5) . 2_355 ?
C1B C1A C3A 80(6) . 2_355 ?
C4A C1A C3A 85(4) 2_355 2_355 ?
C1B C1A C2A 91(5) . . ?
C4A C1A C2A 140(3) 2_355 . ?
C3A C1A C2A 67(2) 2_355 . ?
C1B C1A Cl1A 81(4) . . ?
C4A C1A Cl1A 69.8(19) 2_355 . ?
C3A C1A Cl1A 154(4) 2_355 . ?
C2A C1A Cl1A 131(4) . . ?
C1B C1A Cl1B 70(6) . . ?
C4A C1A Cl1B 22.7(19) 2_355 . ?
C3A C1A Cl1B 70(3) 2_355 . ?
C2A C1A Cl1B 135(3) . . ?
Cl1A C1A Cl1B 87.6(17) . . ?
C1A C1B C4A 93(6) . 2_355 ?
C1A C1B C3A 72(5) . 2_355 ?
C4A C1B C3A 92(3) 2_355 2_355 ?
C1A C1B C2A 67(5) . . ?
C4A C1B C2A 151(3) 2_355 . ?
C3A C1B C2A 62(2) 2_355 . ?
C1A C1B Cl1B 92(6) . . ?
C4A C1B Cl1B 19(2) 2_355 . ?
C3A C1B Cl1B 74(2) 2_355 . ?
C2A C1B Cl1B 134(2) . . ?
C1A C1B Cl1A 79(4) . . ?
C4A C1B Cl1A 72(3) 2_355 . ?
C3A C1B Cl1A 147(3) 2_355 . ?
C2A C1B Cl1A 121.2(17) . . ?
Cl1B C1B Cl1A 90.9(16) . . ?
C1A C2A C1A 180.000(4) 2_355 . ?
C1A C2A C3A 131(2) 2_355 2_355 ?
C1A C2A C3A 49(2) . 2_355 ?
C1A C2A C3A 49(2) 2_355 . ?
C1A C2A C3A 131(2) . . ?
C3A C2A C3A 179.998(5) 2_355 . ?
C1A C2A C1B 22.3(15) 2_355 2_355 ?
C1A C2A C1B 157.7(15) . 2_355 ?
C3A C2A C1B 131.7(14) 2_355 2_355 ?
C3A C2A C1B 48.3(14) . 2_355 ?
C1A C2A C1B 157.7(15) 2_355 . ?
C1A C2A C1B 22.3(15) . . ?
C3A C2A C1B 48.3(14) 2_355 . ?
C3A C2A C1B 131.7(14) . . ?
C1B C2A C1B 179.997(2) 2_355 . ?
C1B C3A C1A 28.1(19) 2_355 2_355 ?
C1B C3A C2A 70.0(19) 2_355 . ?
C1A C3A C2A 64(3) 2_355 . ?
C1B C3A C4A 35.8(14) 2_355 . ?
C1A C3A C4A 45(3) 2_355 . ?
C2A C3A C4A 104.8(17) . . ?
C1B C3A Cl1B 66.3(18) 2_355 2_355 ?
C1A C3A Cl1B 73(3) 2_355 2_355 ?
C2A C3A Cl1B 135.2(16) . 2_355 ?
C4A C3A Cl1B 30.7(11) . 2_355 ?
Cl1B C4A C1B 142(4) 2_355 2_355 ?
Cl1B C4A C1A 130(3) 2_355 2_355 ?
C1B C4A C1A 32(2) 2_355 2_355 ?
Cl1B C4A C3A 91(3) 2_355 . ?
C1B C4A C3A 52(3) 2_355 . ?
C1A C4A C3A 49(2) 2_355 . ?
Cl1B C4A Cl1A 139(2) 2_355 2_355 ?
C1B C4A Cl1A 77(3) 2_355 2_355 ?
C1A C4A Cl1A 72(2) 2_355 2_355 ?
C3A C4A Cl1A 121.5(19) . 2_355 ?
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 1.967(2) 2_556 ?
Cu1 O2 1.967(2) . ?
Cu1 O1 1.999(3) 2_556 ?
Cu1 O1 1.999(3) . ?
Cu1 O01 2.275(3) 2_556 ?
Cu1 O01 2.275(3) . ?
O1 C2 1.247(4) . ?
C1 F2A 1.281(12) . ?
C1 F1 1.288(11) . ?
C1 F1A 1.298(15) . ?
C1 F3A 1.324(11) . ?
C1 F3 1.306(15) . ?
C1 F2 1.363(10) . ?
C1 C2 1.522(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.383(5) . ?
C4 O2 1.245(4) . ?
C4 C5 1.537(5) . ?
C5 F5A 1.193(10) . ?
C5 F4 1.320(4) . ?
C5 F6 1.329(4) . ?
C5 F5 1.442(8) . ?
Cu2 O3 1.944(2) . ?
Cu2 O3 1.944(2) 2_445 ?
Cu2 O4 1.982(2) . ?
Cu2 O4 1.982(2) 2_445 ?
Cu2 N3 2.461(3) 2_445 ?
Cu2 N3 2.461(3) . ?
O3 C7 1.253(4) . ?
C6 F8A 1.189(11) . ?
C6 F9 1.266(14) . ?
C6 F7 1.317(9) . ?
C6 F7A 1.367(10) . ?
C6 F9A 1.401(14) . ?
C6 F8 1.429(9) . ?
C6 C7 1.527(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.406(5) . ?
C9 O4 1.236(4) . ?
C9 C10 1.530(5) . ?
C10 F12A 1.214(15) . ?
C10 F11A 1.278(12) . ?
C10 F10A 1.315(13) . ?
C10 F10 1.346(14) . ?
C10 F11 1.361(11) . ?
C10 F12 1.379(10) . ?
O01 N1 1.297(4) . ?
N1 C07 1.337(4) . ?
N1 C01 1.500(4) . ?
C01 C03 1.517(5) . ?
C01 C02 1.534(5) . ?
C01 C04 1.539(5) . ?
C04 N2 1.507(4) . ?
C04 C05 1.517(5) . ?
C04 C06 1.519(5) . ?
N2 O02 1.266(4) . ?
N2 C07 1.346(4) . ?
C07 C08 1.430(5) . ?
C08 C010 1.391(5) . ?
C08 C09 1.400(4) . ?
C09 N3 1.331(4) . ?
N3 N4 1.359(4) . ?
N4 C010 1.330(4) . ?
N4 C041 1.465(4) . ?
C041 C42A 1.440(17) . ?
C041 C042 1.521(10) . ?
C042 C043 1.455(15) . ?
C042 C43A 1.61(2) . ?
C043 C044 1.457(16) . ?
C043 C42A 1.652(18) . ?
C043 C44A 1.76(2) . ?
C044 C43A 1.12(3) . ?
C42A C43A 1.73(2) . ?
C43A C44A 1.43(3) . ?
Cl1A C4A 1.67(3) 2_355 ?
Cl1A C1A 1.694(19) . ?
Cl1A C1B 1.70(4) . ?
Cl1A Cl1B 2.429(16) . ?
Cl1B C4A 0.91(2) 2_355 ?
Cl1B C1B 1.702(17) . ?
Cl1B C3A 1.78(4) 2_355 ?
Cl1B C1A 1.81(6) . ?
C1A C1B 0.57(4) . ?
C1A C4A 1.09(5) 2_355 ?
C1A C3A 1.16(4) 2_355 ?
C1A C2A 1.38(4) . ?
C1B C4A 0.89(3) 2_355 ?
C1B C3A 1.20(4) 2_355 ?
C1B C2A 1.51(3) . ?
C2A C1A 1.38(4) 2_355 ?
C2A C3A 1.41(4) 2_355 ?
C2A C3A 1.41(4) . ?
C2A C1B 1.51(3) 2_355 ?
C3A C1B 1.20(4) 2_355 ?
C3A C1A 1.16(4) 2_355 ?
C3A C4A 1.52(3) . ?
C3A Cl1B 1.78(4) 2_355 ?
C4A Cl1B 0.91(2) 2_355 ?
C4A C1B 0.89(3) 2_355 ?
C4A C1A 1.09(5) 2_355 ?
C4A Cl1A 1.67(3) 2_355 ?
