#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306261.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_4306261
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 Cl0.5 Cu F12 N4 O6'
_chemical_formula_weight         810.31
_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)) chloropentane 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                98.771(5)
_cell_angle_beta                 111.422(4)
_cell_angle_gamma                97.103(4)
_cell_formula_units_Z            2
_cell_length_a                   10.588(3)
_cell_length_b                   13.254(4)
_cell_length_c                   13.525(4)
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.38
_cell_volume                     1712.7(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      170(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0379
_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            16912
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.691
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1017P)²+0.7566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                6014
_reflns_number_total             6935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_61.cif
_cod_data_source_block           C5Cl170
_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        1712.7(10)
_cod_original_formula_sum        'C26.50 H30.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306261
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 0.02641(14) Uani 1 2 d S . .
O1 O 0.13354(17) 0.12832(13) 0.02831(14) 0.0333(4) Uani 1 1 d . . .
C1 C 0.3085(3) 0.2487(2) 0.0203(3) 0.0454(7) Uani 1 1 d . . .
F1 F 0.3652(8) 0.2910(8) 0.1334(8) 0.0560(17) Uani 0.50 1 d P . .
F2 F 0.2216(18) 0.3077(13) -0.0357(18) 0.099(5) Uani 0.50 1 d P . .
F3 F 0.4139(14) 0.2537(15) -0.0075(18) 0.065(4) Uani 0.50 1 d P . .
F1A F 0.3595(16) 0.2865(10) 0.1134(11) 0.135(6) Uani 0.50 1 d P . .
F2A F 0.2261(15) 0.3070(10) -0.0153(17) 0.078(4) Uani 0.50 1 d P . .
F3A F 0.4019(19) 0.2618(17) -0.0238(19) 0.077(5) Uani 0.50 1 d P . .
C2 C 0.2311(3) 0.1360(2) -0.0033(2) 0.0338(6) Uani 1 1 d . . .
C3 C 0.2749(3) 0.0579(2) -0.0548(3) 0.0413(6) Uani 1 1 d . . .
H3A H 0.3501 0.0754 -0.0756 0.050 Uiso 1 1 calc R . .
C4 C 0.2115(3) -0.0452(2) -0.0767(2) 0.0352(6) Uani 1 1 d . . .
C5 C 0.2639(3) -0.1273(2) -0.1366(3) 0.0493(8) Uani 1 1 d . . .
F4 F 0.2643(13) -0.2129(8) -0.1057(10) 0.098(5) Uani 0.50 1 d P . .
F5 F 0.3956(12) -0.0940(13) -0.1182(11) 0.084(4) Uani 0.50 1 d P . .
F6 F 0.1973(16) -0.1477(14) -0.2343(11) 0.151(8) Uani 0.50 1 d P . .
F4A F 0.2997(12) -0.1984(8) -0.0774(9) 0.085(4) Uani 0.50 1 d P . .
F5A F 0.3613(15) -0.0934(12) -0.1668(12) 0.112(6) Uani 0.50 1 d P . .
F6A F 0.1596(14) -0.1779(12) -0.2298(14) 0.102(4) Uani 0.50 1 d P . .
O2 O 0.11332(18) -0.08362(14) -0.05483(15) 0.0334(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03266(15) Uani 1 2 d S . .
O3 O 0.4874(2) 0.55124(14) 0.36682(16) 0.0358(4) Uani 1 1 d . . .
C6 C 0.5163(4) 0.5637(3) 0.2052(3) 0.0500(8) Uani 1 1 d . . .
F7 F 0.377(2) 0.5502(11) 0.1614(15) 0.105(5) Uani 0.50 1 d P . .
F8 F 0.5645(15) 0.6545(7) 0.2163(10) 0.094(5) Uani 0.50 1 d P . .
F9 F 0.5385(19) 0.5130(13) 0.1334(13) 0.107(6) Uani 0.50 1 d P . .
F7A F 0.6073(14) 0.6545(10) 0.2230(12) 0.086(4) Uani 0.50 1 d P . .
F8A F 0.3951(17) 0.5917(9) 0.1704(13) 0.072(3) Uani 0.50 1 d P . .
F9A F 0.5307(11) 0.4934(11) 0.1232(11) 0.056(2) Uani 0.50 1 d P . .
C7 C 0.5541(3) 0.5244(2) 0.3108(2) 0.0369(6) Uani 1 1 d . . .
C8 C 0.6581(3) 0.4666(2) 0.3339(2) 0.0408(6) Uani 1 1 d . . .
H8A H 0.6993 0.4515 0.2831 0.049 Uiso 1 1 calc R . .
C9 C 0.7033(3) 0.43048(19) 0.4298(2) 0.0337(6) Uani 1 1 d . . .
C10 C 0.8206(3) 0.3694(2) 0.4513(3) 0.0408(7) Uani 1 1 d . . .
F10 F 0.872(3) 0.3643(18) 0.373(2) 0.064(4) Uani 0.50 1 d P . .
F11 F 0.782(3) 0.2745(18) 0.460(3) 0.064(5) Uani 0.50 1 d P . .
F12 F 0.9270(19) 0.4149(16) 0.5454(13) 0.094(5) Uani 0.50 1 d P . .
F10A F 0.9101(17) 0.3997(15) 0.5504(9) 0.068(3) Uani 0.50 1 d P . .
F11A F 0.768(3) 0.2697(16) 0.436(3) 0.064(5) Uani 0.50 1 d P . .
F12A F 0.888(2) 0.3765(17) 0.390(2) 0.067(4) Uani 0.50 1 d P . .
O4 O 0.65863(18) 0.43899(14) 0.50400(15) 0.0340(4) Uani 1 1 d . . .
O01 O 0.08597(18) -0.01861(14) 0.17837(16) 0.0374(4) Uani 1 1 d . . .
N1 N 0.2129(2) -0.02791(16) 0.23103(18) 0.0332(5) Uani 1 1 d . . .
C01 C 0.2499(3) -0.13104(19) 0.2481(2) 0.0369(6) Uani 1 1 d . . .
C02 C 0.2015(4) -0.1584(3) 0.3362(3) 0.0524(8) Uani 1 1 d . . .
H02A H 0.1002 -0.1760 0.3062 0.079 Uiso 1 1 calc R . .
H02B H 0.2340 -0.0986 0.3976 0.079 Uiso 1 1 calc R . .
H02C H 0.2393 -0.2181 0.3610 0.079 Uiso 1 1 calc R . .
C03 C 0.1777(3) -0.2138(2) 0.1438(2) 0.0461(7) Uani 1 1 d . . .
H03A H 0.0778 -0.2268 0.1254 0.069 Uiso 1 1 calc R . .
H03B H 0.2123 -0.2783 0.1541 0.069 Uiso 1 1 calc R . .
H03C H 0.1965 -0.1896 0.0846 0.069 Uiso 1 1 calc R . .
C04 C 0.4095(3) -0.1022(2) 0.2876(2) 0.0361(6) Uani 1 1 d . . .
C05 C 0.4906(4) -0.1549(2) 0.3757(3) 0.0491(7) Uani 1 1 d . . .
H05A H 0.5899 -0.1318 0.3953 0.074 Uiso 1 1 calc R . .
H05B H 0.4655 -0.2306 0.3488 0.074 Uiso 1 1 calc R . .
H05C H 0.4689 -0.1365 0.4398 0.074 Uiso 1 1 calc R . .
C06 C 0.4612(3) -0.1113(2) 0.1961(2) 0.0441(7) Uani 1 1 d . . .
H06A H 0.5623 -0.0919 0.2268 0.066 Uiso 1 1 calc R . .
H06B H 0.4220 -0.0647 0.1483 0.066 Uiso 1 1 calc R . .
H06C H 0.4324 -0.1833 0.1541 0.066 Uiso 1 1 calc R . .
N2 N 0.4338(2) 0.01218(16) 0.33366(18) 0.0340(5) Uani 1 1 d . . .
O02 O 0.5534(2) 0.06585(16) 0.39273(17) 0.0427(5) Uani 1 1 d . . .
C07 C 0.3172(2) 0.05180(19) 0.2913(2) 0.0300(5) Uani 1 1 d . . .
C08 C 0.3085(2) 0.15913(19) 0.3107(2) 0.0293(5) Uani 1 1 d . . .
C09 C 0.4125(3) 0.24487(19) 0.3777(2) 0.0314(5) Uani 1 1 d . . .
H09A H 0.5057 0.2407 0.4179 0.038 Uiso 1 1 calc R . .
N3 N 0.3638(2) 0.33267(16) 0.37747(18) 0.0335(5) Uani 1 1 d . . .
N4 N 0.2278(2) 0.30384(17) 0.30912(18) 0.0355(5) Uani 1 1 d . . .
C041 C 0.1398(3) 0.3813(2) 0.2871(3) 0.0484(7) Uani 1 1 d . . .
H04A H 0.0630 0.3635 0.3105 0.058 Uiso 1 1 calc R . .
H04B H 0.1948 0.4499 0.3324 0.058 Uiso 1 1 calc R . .
C042 C 0.0828(8) 0.3909(5) 0.1777(4) 0.134(3) Uani 1 1 d . . .
H04C H 0.0147 0.3268 0.1331 0.161 Uiso 1 1 calc R . .
H04D H 0.1571 0.3990 0.1499 0.161 Uiso 1 1 calc R . .
C043 C 0.0092(10) 0.4881(7) 0.1668(5) 0.164(4) Uani 1 1 d . . .
H04E H 0.0293 0.5294 0.2402 0.197 Uiso 1 1 calc R . .
H04Y H 0.0463 0.5331 0.1277 0.197 Uiso 1 1 calc R . .
C044 C -0.1190(11) 0.4593(8) 0.1163(9) 0.176(4) Uiso 1 1 d . . .
H04F H -0.1625 0.5205 0.1105 0.265 Uiso 1 1 calc R . .
H04G H -0.1559 0.4156 0.1556 0.265 Uiso 1 1 calc R . .
H04H H -0.1390 0.4194 0.0433 0.265 Uiso 1 1 calc R . .
C010 C 0.1915(3) 0.2017(2) 0.2687(2) 0.0340(6) Uani 1 1 d . . .
H01A H 0.1021 0.1647 0.2200 0.041 Uiso 1 1 calc R . .
Cl1S Cl -0.1540(3) -0.2440(3) 0.4757(3) 0.0860(8) Uani 0.50 1 d PD . 1
C1S C -0.090(3) -0.1109(15) 0.526(2) 0.32(3) Uani 0.50 1 d PD . 1
H1SA H -0.0146 -0.1031 0.5947 0.381 Uiso 0.50 1 d PR . 1
H1SB H -0.1603 -0.0781 0.5386 0.381 Uiso 0.50 1 d PR . 1
C2S C -0.035(4) -0.056(2) 0.456(3) 0.55(7) Uani 0.50 1 d PD . 1
H2SA H -0.1118 -0.0462 0.3955 0.654 Uiso 0.50 1 d PR . 1
H2SB H 0.0170 -0.0987 0.4273 0.654 Uiso 0.50 1 d PR . 1
C3S C 0.0544(9) 0.0480(6) 0.5258(7) 0.0569(18) Uani 0.50 1 d PD . 1
H3SA H 0.1494 0.0420 0.5450 0.068 Uiso 0.50 1 d PR . 1
H3SB H 0.0397 0.0637 0.5920 0.068 Uiso 0.50 1 d PR . 1
C4S C 0.0319(10) 0.1356(8) 0.4695(10) 0.078(3) Uani 0.50 1 d PD . 1
H4SA H -0.0626 0.1442 0.4447 0.093 Uiso 0.50 1 d PR . 1
H4SB H 0.0637 0.1325 0.4113 0.093 Uiso 0.50 1 d PR . 1
C5S C 0.129(2) 0.218(3) 0.575(3) 0.34(3) Uani 0.50 1 d PD . 1
H5SA H 0.1312 0.2861 0.5599 0.510 Uiso 0.50 1 d PR . 1
H5SB H 0.0949 0.2144 0.6317 0.510 Uiso 0.50 1 d PR . 1
H5SC H 0.2204 0.2028 0.5985 0.510 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'
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
O1 Cu1 O1 180.0 . 2 ?
O1 Cu1 O2 89.14(8) . 2 ?
O1 Cu1 O2 90.86(8) 2 2 ?
O1 Cu1 O2 90.86(8) . . ?
O1 Cu1 O2 89.14(8) 2 . ?
O2 Cu1 O2 180.0 2 . ?
O1 Cu1 O01 85.68(7) . 2 ?
O1 Cu1 O01 94.32(7) 2 2 ?
O2 Cu1 O01 98.68(7) 2 2 ?
O2 Cu1 O01 81.32(7) . 2 ?
O1 Cu1 O01 94.32(7) . . ?
O1 Cu1 O01 85.68(7) 2 . ?
O2 Cu1 O01 81.32(7) 2 . ?
O2 Cu1 O01 98.68(7) . . ?
O01 Cu1 O01 180.0 2 . ?
C2 O1 Cu1 125.15(17) . . ?
F1A C1 F2A 101.9(12) . . ?
F1A C1 F3 102.7(12) . . ?
F2A C1 F3 116.1(13) . . ?
F1A C1 F3A 109.8(12) . . ?
F2A C1 F3A 105.6(13) . . ?
F3 C1 F3A 11(2) . . ?
F1A C1 F2 110.9(12) . . ?
F2A C1 F2 10.3(17) . . ?
F3 C1 F2 108.1(13) . . ?
F3A C1 F2 97.3(13) . . ?
F1A C1 F1 2.8(10) . . ?
F2A C1 F1 102.1(10) . . ?
F3 C1 F1 105.0(10) . . ?
F3A C1 F1 112.2(10) . . ?
F2 C1 F1 111.3(10) . . ?
F1A C1 C2 112.6(7) . . ?
F2A C1 C2 110.9(7) . . ?
F3 C1 C2 111.9(9) . . ?
F3A C1 C2 115.1(9) . . ?
F2 C1 C2 110.3(8) . . ?
F1 C1 C2 110.1(5) . . ?
O1 C2 C3 128.5(2) . . ?
O1 C2 C1 113.2(2) . . ?
C3 C2 C1 118.2(2) . . ?
O1 C2 Cu1 33.95(11) . . ?
C3 C2 Cu1 94.74(17) . . ?
C1 C2 Cu1 146.86(19) . . ?
C2 C3 C4 121.2(3) . . ?
O2 C4 C3 128.9(3) . . ?
O2 C4 C5 112.9(2) . . ?
C3 C4 C5 118.1(3) . . ?
O2 C4 Cu1 34.92(12) . . ?
C3 C4 Cu1 94.41(17) . . ?
C5 C4 Cu1 146.92(19) . . ?
F6 C5 F4 106.9(11) . . ?
F6 C5 F5A 81.6(11) . . ?
F4 C5 F5A 118.7(9) . . ?
F6 C5 F5 108.4(11) . . ?
F4 C5 F5 103.6(9) . . ?
F5A C5 F5 27.5(11) . . ?
F6 C5 F4A 124.1(11) . . ?
F4 C5 F4A 18.6(9) . . ?
F5A C5 F4A 111.0(9) . . ?
F5 C5 F4A 90.2(9) . . ?
F6 C5 F6A 24.5(15) . . ?
F4 C5 F6A 87.6(10) . . ?
F5A C5 F6A 104.2(10) . . ?
F5 C5 F6A 129.0(9) . . ?
F4A C5 F6A 106.1(10) . . ?
F6 C5 C4 112.1(8) . . ?
F4 C5 C4 115.0(6) . . ?
F5A C5 C4 116.8(7) . . ?
F5 C5 C4 110.3(7) . . ?
F4A C5 C4 109.1(6) . . ?
F6A C5 C4 109.1(7) . . ?
F5A F5 C5 73(2) . . ?
F6A F6 C5 91(3) . . ?
F6A F6 F5A 136(4) . . ?
C5 F6 F5A 51.3(7) . . ?
F5 F5A C5 79(2) . . ?
F5 F5A F6 125(3) . . ?
C5 F5A F6 47.1(8) . . ?
F6 F6A C5 65(2) . . ?
C4 O2 Cu1 123.93(17) . . ?
O4 Cu2 O4 180.00(9) 2_666 . ?
O4 Cu2 O3 92.15(8) 2_666 2_666 ?
O4 Cu2 O3 87.85(8) . 2_666 ?
O4 Cu2 O3 87.85(8) 2_666 . ?
O4 Cu2 O3 92.15(8) . . ?
O3 Cu2 O3 180.0 2_666 . ?
O4 Cu2 N3 84.53(8) 2_666 2_666 ?
O4 Cu2 N3 95.47(8) . 2_666 ?
O3 Cu2 N3 86.62(8) 2_666 2_666 ?
O3 Cu2 N3 93.38(8) . 2_666 ?
O4 Cu2 N3 95.48(8) 2_666 . ?
O4 Cu2 N3 84.52(8) . . ?
O3 Cu2 N3 93.38(8) 2_666 . ?
O3 Cu2 N3 86.62(8) . . ?
N3 Cu2 N3 180.0 2_666 . ?
C7 O3 Cu2 123.49(18) . . ?
F9 C6 F8 108.6(10) . . ?
F9 C6 F8A 112.9(11) . . ?
F8 C6 F8A 85.6(9) . . ?
F9 C6 F7 101.7(12) . . ?
F8 C6 F7 108.6(9) . . ?
F8A C6 F7 23.2(10) . . ?
F9 C6 F7A 98.6(10) . . ?
F8 C6 F7A 17.6(12) . . ?
F8A C6 F7A 103.0(9) . . ?
F7 C6 F7A 125.8(8) . . ?
F9 C6 F9A 7.7(13) . . ?
F8 C6 F9A 116.2(8) . . ?
F8A C6 F9A 111.3(9) . . ?
F7 C6 F9A 97.5(9) . . ?
F7A C6 F9A 106.3(8) . . ?
F9 C6 C7 115.9(9) . . ?
F8 C6 C7 114.6(7) . . ?
F8A C6 C7 115.3(6) . . ?
F7 C6 C7 106.3(7) . . ?
F7A C6 C7 108.7(7) . . ?
F9A C6 C7 111.5(7) . . ?
F8A F7 C6 75(4) . . ?
C6 F8 F8A 49.8(6) . . ?
F7 F8A C6 82(3) . . ?
F7 F8A F8 126(4) . . ?
C6 F8A F8 44.6(7) . . ?
O3 C7 C8 128.4(3) . . ?
O3 C7 C6 114.5(3) . . ?
C8 C7 C6 117.1(3) . . ?
O3 C7 Cu2 35.20(13) . . ?
C8 C7 Cu2 93.50(18) . . ?
C6 C7 Cu2 149.3(2) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 Cu2 60.28(15) . . ?
C7 C8 Cu2 61.40(16) . . ?
O4 C9 C8 128.6(3) . . ?
O4 C9 C10 112.6(3) . . ?
C8 C9 C10 118.8(2) . . ?
O4 C9 Cu2 34.03(12) . . ?
C8 C9 Cu2 94.62(17) . . ?
C10 C9 Cu2 146.4(2) . . ?
F12A C10 F11 114.6(15) . . ?
F12A C10 F10A 106.8(15) . . ?
F11 C10 F10A 95.4(17) . . ?
F12A C10 F11A 107.0(16) . . ?
F11 C10 F11A 13(3) . . ?
F10A C10 F11A 108.1(18) . . ?
F12A C10 F12 96.6(15) . . ?
F11 C10 F12 106.2(18) . . ?
F10A C10 F12 12.2(18) . . ?
F11A C10 F12 118.5(17) . . ?
F12A C10 F10 10(2) . . ?
F11 C10 F10 108.2(16) . . ?
F10A C10 F10 116.1(14) . . ?
F11A C10 F10 99.3(16) . . ?
F12 C10 F10 106.3(15) . . ?
F12A C10 C9 114.6(11) . . ?
F11 C10 C9 112.4(11) . . ?
F10A C10 C9 111.3(7) . . ?
F11A C10 C9 108.8(12) . . ?
F12 C10 C9 111.0(8) . . ?
F10 C10 C9 112.3(11) . . ?
C9 O4 Cu2 124.77(18) . . ?
N1 O01 Cu1 123.86(16) . . ?
O01 N1 C07 124.6(2) . . ?
O01 N1 C01 121.9(2) . . ?
C07 N1 C01 112.4(2) . . ?
N1 C01 C03 110.8(2) . . ?
N1 C01 C02 106.0(2) . . ?
C03 C01 C02 110.2(2) . . ?
N1 C01 C04 100.2(2) . . ?
C03 C01 C04 115.4(2) . . ?
C02 C01 C04 113.4(2) . . ?
N2 C04 C05 109.3(2) . . ?
N2 C04 C06 105.8(2) . . ?
C05 C04 C06 110.8(2) . . ?
N2 C04 C01 100.5(2) . . ?
C05 C04 C01 115.5(2) . . ?
C06 C04 C01 113.9(2) . . ?
O02 N2 C07 125.1(2) . . ?
O02 N2 C04 122.6(2) . . ?
C07 N2 C04 111.6(2) . . ?
N1 C07 N2 107.9(2) . . ?
N1 C07 C08 126.4(2) . . ?
N2 C07 C08 125.7(2) . . ?
C010 C08 C09 104.3(2) . . ?
C010 C08 C07 127.0(2) . . ?
C09 C08 C07 128.7(2) . . ?
N3 C09 C08 111.2(2) . . ?
C09 N3 N4 105.1(2) . . ?
C09 N3 Cu2 122.99(17) . . ?
N4 N3 Cu2 131.44(15) . . ?
C010 N4 N3 111.9(2) . . ?
C010 N4 C041 127.3(2) . . ?
N3 N4 C041 120.8(2) . . ?
C042 C041 N4 115.6(3) . . ?
C041 C042 C043 111.0(4) . . ?
C044 C043 C042 110.8(9) . . ?
N4 C010 C08 107.5(2) . . ?
C5S Cl1S C4S 67.3(13) 2_556 2_556 ?
C5S Cl1S C1S 72.1(18) 2_556 . ?
C4S Cl1S C1S 24.3(9) 2_556 . ?
C4S C1S C3S 92(3) 2_556 2_556 ?
C4S C1S C2S 80(4) 2_556 . ?
C3S C1S C2S 13.0(14) 2_556 . ?
C4S C1S Cl1S 72.5(17) 2_556 . ?
C3S C1S Cl1S 125.2(18) 2_556 . ?
C2S C1S Cl1S 114.8(17) . . ?
C4S C1S C5S 67(2) 2_556 2_556 ?
C3S C1S C5S 94(2) 2_556 2_556 ?
C2S C1S C5S 84(2) . 2_556 ?
Cl1S C1S C5S 31.0(18) . 2_556 ?
C3S C2S C4S 71(7) 2_556 2_556 ?
C3S C2S C1S 46(5) 2_556 . ?
C4S C2S C1S 27.0(12) 2_556 . ?
C3S C2S C3S 77(4) 2_556 . ?
C4S C2S C3S 109(3) 2_556 . ?
C1S C2S C3S 107(2) . . ?
C3S C2S C2S 64(4) 2_556 2_556 ?
C4S C2S C2S 103(4) 2_556 2_556 ?
C1S C2S C2S 96(3) . 2_556 ?
C3S C2S C2S 13.4(9) . 2_556 ?
C2S C3S C1S 121(6) 2_556 2_556 ?
C2S C3S C4S 95(7) 2_556 . ?
C1S C3S C4S 29.1(12) 2_556 . ?
C2S C3S C3S 88(4) 2_556 2_556 ?
C1S C3S C3S 124.6(14) 2_556 2_556 ?
C4S C3S C3S 115.6(9) . 2_556 ?
C2S C3S C2S 103(4) 2_556 . ?
C1S C3S C2S 115.0(17) 2_556 . ?
C4S C3S C2S 114(2) . . ?
C3S C3S C2S 15.0(10) 2_556 . ?
C1S C4S C3S 59(2) 2_556 . ?
C1S C4S C2S 73(3) 2_556 2_556 ?
C3S C4S C2S 14.6(12) . 2_556 ?
C1S C4S C5S 88(2) 2_556 . ?
C3S C4S C5S 92(2) . . ?
C2S C4S C5S 87(2) 2_556 . ?
C1S C4S Cl1S 83(2) 2_556 2_556 ?
C3S C4S Cl1S 116.7(7) . 2_556 ?
C2S C4S Cl1S 116.0(15) 2_556 2_556 ?
C5S C4S Cl1S 32.8(18) . 2_556 ?
Cl1S C5S C4S 80(2) 2_556 . ?
Cl1S C5S C1S 76.8(19) 2_556 2_556 ?
C4S C5S C1S 25.0(10) . 2_556 ?
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 1.9620(17) . ?
Cu1 O1 1.9620(17) 2 ?
Cu1 O2 1.9865(19) 2 ?
Cu1 O2 1.9865(19) . ?
Cu1 O01 2.311(2) 2 ?
Cu1 O01 2.311(2) . ?
O1 C2 1.253(3) . ?
C1 F1A 1.171(13) . ?
C1 F2A 1.251(13) . ?
C1 F3 1.299(12) . ?
C1 F3A 1.336(17) . ?
C1 F2 1.373(17) . ?
C1 F1 1.413(11) . ?
C1 C2 1.538(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.382(4) . ?
C4 O2 1.252(3) . ?
C4 C5 1.536(4) . ?
C5 F6 1.216(14) . ?
C5 F4 1.267(10) . ?
C5 F5A 1.296(14) . ?
C5 F5 1.328(13) . ?
C5 F4A 1.330(10) . ?
C5 F6A 1.341(13) . ?
F5 F5A 0.63(2) . ?
F6 F6A 0.56(3) . ?
F6 F5A 1.64(2) . ?
Cu2 O4 1.9392(18) 2_666 ?
Cu2 O4 1.9393(18) . ?
Cu2 O3 1.986(2) 2_666 ?
Cu2 O3 1.986(2) . ?
Cu2 N3 2.467(2) 2_666 ?
Cu2 N3 2.467(2) . ?
O3 C7 1.252(3) . ?
C6 F9 1.206(17) . ?
C6 F8 1.212(10) . ?
C6 F8A 1.317(16) . ?
C6 F7 1.352(19) . ?
C6 F7A 1.375(12) . ?
C6 F9A 1.401(14) . ?
C6 C7 1.528(4) . ?
F7 F8A 0.54(2) . ?
F8 F8A 1.72(2) . ?
C7 C8 1.389(4) . ?
C8 C9 1.390(4) . ?
C9 O4 1.253(3) . ?
C9 C10 1.529(4) . ?
C10 F12A 1.285(15) . ?
C10 F11 1.31(2) . ?
C10 F10A 1.292(12) . ?
C10 F11A 1.32(2) . ?
C10 F12 1.343(16) . ?
C10 F10 1.359(19) . ?
O01 N1 1.303(3) . ?
N1 C07 1.339(3) . ?
N1 C01 1.496(3) . ?
C01 C03 1.520(4) . ?
C01 C02 1.532(4) . ?
C01 C04 1.551(4) . ?
C04 N2 1.500(3) . ?
C04 C05 1.516(4) . ?
C04 C06 1.520(4) . ?
N2 O02 1.270(3) . ?
N2 C07 1.365(3) . ?
C07 C08 1.427(3) . ?
C08 C010 1.390(4) . ?
C08 C09 1.405(3) . ?
C09 N3 1.330(3) . ?
N3 N4 1.363(3) . ?
N4 C010 1.330(3) . ?
N4 C041 1.462(3) . ?
C041 C042 1.412(6) . ?
C042 C043 1.585(7) . ?
C043 C044 1.253(11) . ?
Cl1S C5S 0.92(5) 2_556 ?
Cl1S C4S 1.673(12) 2_556 ?
Cl1S C1S 1.742(19) . ?
C1S C4S 0.72(2) 2_556 ?
C1S C3S 1.27(3) 2_556 ?
C1S C2S 1.51(2) . ?
C1S C5S 1.70(3) 2_556 ?
C2S C3S 0.39(3) 2_556 ?
C2S C4S 1.56(5) 2_556 ?
C2S C3S 1.53(2) . ?
C2S C2S 1.66(4) 2_556 ?
C3S C2S 0.39(3) 2_556 ?
C3S C1S 1.27(3) 2_556 ?
C3S C4S 1.480(11) . ?
C3S C3S 1.487(17) 2_556 ?
C4S C1S 0.72(2) 2_556 ?
C4S C2S 1.56(5) 2_556 ?
C4S C5S 1.568(18) . ?
C4S Cl1S 1.673(12) 2_556 ?
C5S Cl1S 0.92(5) 2_556 ?
C5S C1S 1.70(3) 2_556 ?
