#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306262.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_4306262
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                98.845(5)
_cell_angle_beta                 111.732(5)
_cell_angle_gamma                96.843(5)
_cell_formula_units_Z            2
_cell_length_a                   10.592(4)
_cell_length_b                   13.245(5)
_cell_length_c                   13.516(5)
_cell_measurement_reflns_used    5495
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.38
_cell_volume                     1708.1(11)
_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      185(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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    0.0455
_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            13841
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0004(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   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6940
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.013
_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          0.1394
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                5832
_reflns_number_total             6939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_62.cif
_cod_data_source_block           C5Cl185
_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        1708.3(10)
_cod_original_formula_sum        'C26.50 H30.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306262
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 0.02903(14) Uani 1 2 d S . .
O1 O 0.13300(19) 0.12829(14) 0.02807(15) 0.0362(4) Uani 1 1 d . . .
C1 C 0.3070(4) 0.2479(2) 0.0200(3) 0.0507(8) Uani 1 1 d . . .
F1 F 0.3640(9) 0.2903(7) 0.1332(8) 0.0600(17) Uani 0.50 1 d P . .
F2 F 0.2190(17) 0.3055(13) -0.0344(16) 0.108(5) Uani 0.50 1 d P . .
F3 F 0.4125(13) 0.2540(14) -0.0068(17) 0.067(4) Uani 0.50 1 d P . .
F1A F 0.3574(17) 0.2850(11) 0.1114(11) 0.154(7) Uani 0.50 1 d P . .
F2A F 0.2250(14) 0.3083(11) -0.0143(16) 0.093(5) Uani 0.50 1 d P . .
F3A F 0.3946(18) 0.2607(17) -0.0272(19) 0.087(5) Uani 0.50 1 d P . .
C2 C 0.2296(3) 0.1357(2) -0.0036(2) 0.0366(6) Uani 1 1 d . . .
C3 C 0.2731(3) 0.0578(2) -0.0558(3) 0.0453(7) Uani 1 1 d . . .
H3A H 0.3475 0.0753 -0.0770 0.054 Uiso 1 1 calc R . .
C4 C 0.2102(3) -0.0454(2) -0.0775(2) 0.0378(6) Uani 1 1 d . . .
C5 C 0.2627(4) -0.1267(3) -0.1376(3) 0.0547(8) Uani 1 1 d . . .
F4 F 0.2614(13) -0.2110(7) -0.1061(11) 0.101(5) Uani 0.50 1 d P . .
F5 F 0.3940(13) -0.0955(14) -0.1181(12) 0.092(4) Uani 0.50 1 d P . .
F6 F 0.1988(15) -0.1439(14) -0.2364(10) 0.147(7) Uani 0.50 1 d P . .
F4A F 0.3021(14) -0.1981(9) -0.0789(10) 0.104(5) Uani 0.50 1 d P . .
F5A F 0.3571(16) -0.0925(13) -0.1683(13) 0.123(7) Uani 0.50 1 d P . .
F6A F 0.1572(13) -0.1794(11) -0.2288(12) 0.107(5) Uani 0.50 1 d P . .
O2 O 0.11332(19) -0.08357(15) -0.05529(15) 0.0372(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03468(15) Uani 1 2 d S . .
O3 O 0.4864(2) 0.55048(14) 0.36665(16) 0.0378(4) Uani 1 1 d . . .
C6 C 0.5135(4) 0.5618(3) 0.2040(3) 0.0553(9) Uani 1 1 d . . .
F7 F 0.3747(19) 0.5461(11) 0.1580(14) 0.110(5) Uani 0.50 1 d P . .
F8 F 0.5585(16) 0.6532(6) 0.2153(11) 0.100(5) Uani 0.50 1 d P . .
F9 F 0.5345(19) 0.5130(11) 0.1344(12) 0.124(6) Uani 0.50 1 d P . .
F7A F 0.6061(15) 0.6518(10) 0.2218(12) 0.094(4) Uani 0.50 1 d P . .
F8A F 0.3937(17) 0.5915(9) 0.1709(12) 0.081(3) Uani 0.50 1 d P . .
F9A F 0.5307(11) 0.4924(9) 0.1225(10) 0.0586(18) Uani 0.50 1 d P . .
C7 C 0.5525(3) 0.5233(2) 0.3105(2) 0.0395(6) Uani 1 1 d . . .
C8 C 0.6564(3) 0.4658(2) 0.3340(2) 0.0436(7) Uani 1 1 d . . .
H8A H 0.6977 0.4507 0.2833 0.052 Uiso 1 1 calc R . .
C9 C 0.7021(3) 0.4295(2) 0.4298(2) 0.0361(6) Uani 1 1 d . . .
C10 C 0.8194(3) 0.3688(2) 0.4515(3) 0.0448(7) Uani 1 1 d . . .
F10 F 0.873(2) 0.3609(18) 0.373(2) 0.079(4) Uani 0.50 1 d P . .
F11 F 0.782(2) 0.2732(14) 0.462(2) 0.072(5) Uani 0.50 1 d P . .
F12 F 0.927(2) 0.4187(19) 0.5430(16) 0.092(6) Uani 0.50 1 d P . .
F10A F 0.907(2) 0.3944(17) 0.5513(12) 0.072(4) Uani 0.50 1 d P . .
F11A F 0.768(2) 0.2709(11) 0.435(2) 0.071(5) Uani 0.50 1 d P . .
F12A F 0.8833(16) 0.3761(16) 0.3884(18) 0.068(4) Uani 0.50 1 d P . .
O4 O 0.65785(19) 0.43851(14) 0.50398(15) 0.0359(4) Uani 1 1 d . . .
O01 O 0.08721(19) -0.01847(15) 0.17766(16) 0.0406(5) Uani 1 1 d . . .
N1 N 0.2140(2) -0.02768(16) 0.23042(19) 0.0357(5) Uani 1 1 d . . .
C01 C 0.2518(3) -0.1309(2) 0.2475(2) 0.0404(6) Uani 1 1 d . . .
C02 C 0.2036(4) -0.1580(3) 0.3354(3) 0.0560(8) Uani 1 1 d . . .
H02A H 0.1023 -0.1756 0.3051 0.084 Uiso 1 1 calc R . .
H02B H 0.2361 -0.0982 0.3970 0.084 Uiso 1 1 calc R . .
H02C H 0.2417 -0.2178 0.3604 0.084 Uiso 1 1 calc R . .
C03 C 0.1802(4) -0.2132(2) 0.1431(3) 0.0504(8) Uani 1 1 d . . .
H03A H 0.0802 -0.2265 0.1243 0.076 Uiso 1 1 calc R . .
H03B H 0.2155 -0.2776 0.1534 0.076 Uiso 1 1 calc R . .
H03C H 0.1987 -0.1887 0.0840 0.076 Uiso 1 1 calc R . .
C04 C 0.4108(3) -0.1013(2) 0.2877(2) 0.0385(6) Uani 1 1 d . . .
C05 C 0.4919(4) -0.1542(2) 0.3762(3) 0.0525(8) Uani 1 1 d . . .
H05A H 0.5912 -0.1314 0.3962 0.079 Uiso 1 1 calc R . .
H05B H 0.4665 -0.2299 0.3491 0.079 Uiso 1 1 calc R . .
H05C H 0.4702 -0.1355 0.4403 0.079 Uiso 1 1 calc R . .
C06 C 0.4627(4) -0.1104(2) 0.1958(3) 0.0481(7) Uani 1 1 d . . .
H06A H 0.5639 -0.0909 0.2270 0.072 Uiso 1 1 calc R . .
H06B H 0.4231 -0.0638 0.1478 0.072 Uiso 1 1 calc R . .
H06C H 0.4343 -0.1823 0.1538 0.072 Uiso 1 1 calc R . .
N2 N 0.4347(2) 0.01266(17) 0.33360(18) 0.0366(5) Uani 1 1 d . . .
O02 O 0.5537(2) 0.06640(16) 0.39303(17) 0.0456(5) Uani 1 1 d . . .
C07 C 0.3178(3) 0.0519(2) 0.2912(2) 0.0334(5) Uani 1 1 d . . .
C08 C 0.3084(3) 0.15918(19) 0.3107(2) 0.0317(5) Uani 1 1 d . . .
C09 C 0.4117(3) 0.2448(2) 0.3779(2) 0.0342(5) Uani 1 1 d . . .
H09A H 0.5051 0.2406 0.4183 0.041 Uiso 1 1 calc R . .
N3 N 0.3630(2) 0.33252(17) 0.37795(18) 0.0360(5) Uani 1 1 d . . .
N4 N 0.2271(2) 0.30345(18) 0.30987(18) 0.0379(5) Uani 1 1 d . . .
C041 C 0.1380(4) 0.3807(3) 0.2879(3) 0.0513(8) Uani 1 1 d . . .
H04A H 0.0605 0.3621 0.3100 0.062 Uiso 1 1 calc R . .
H04B H 0.1921 0.4494 0.3339 0.062 Uiso 1 1 calc R . .
C042 C 0.0824(8) 0.3900(5) 0.1777(4) 0.132(3) Uani 1 1 d . . .
H04C H 0.0136 0.3265 0.1324 0.159 Uiso 1 1 calc R . .
H04D H 0.1573 0.3973 0.1506 0.159 Uiso 1 1 calc R . .
C043 C 0.0102(10) 0.4895(7) 0.1675(6) 0.168(4) Uani 1 1 d . . .
H04E H 0.0360 0.5334 0.2409 0.202 Uiso 1 1 calc R . .
H04Y H 0.0420 0.5317 0.1238 0.202 Uiso 1 1 calc R . .
C044 C -0.1147(11) 0.4608(9) 0.1240(9) 0.188(4) Uiso 1 1 d . . .
H04F H -0.1592 0.5216 0.1177 0.282 Uiso 1 1 calc R . .
H04G H -0.1457 0.4196 0.1679 0.282 Uiso 1 1 calc R . .
H04H H -0.1398 0.4180 0.0511 0.282 Uiso 1 1 calc R . .
C010 C 0.1912(3) 0.2017(2) 0.2688(2) 0.0376(6) Uani 1 1 d . . .
H01A H 0.1017 0.1647 0.2198 0.045 Uiso 1 1 calc R . .
Cl1S Cl -0.1529(3) -0.2430(3) 0.4752(3) 0.1025(9) Uani 0.50 1 d PD . 1
C1S C -0.089(3) -0.1080(16) 0.529(2) 0.34(3) Uani 0.50 1 d PD . 1
H1SA H -0.0134 -0.1002 0.5975 0.411 Uiso 0.50 1 d PR . 1
H1SB H -0.1591 -0.0752 0.5413 0.411 Uiso 0.50 1 d PR . 1
C2S C -0.063(5) -0.047(3) 0.448(3) 0.63(10) Uani 0.50 1 d PD . 1
H2SA H -0.1400 -0.0370 0.3876 0.751 Uiso 0.50 1 d PR . 1
H2SB H -0.0111 -0.0896 0.4194 0.751 Uiso 0.50 1 d PR . 1
C3S C 0.0508(14) 0.0453(8) 0.5242(9) 0.078(3) Uani 0.50 1 d PD . 1
H3SA H 0.1458 0.0392 0.5434 0.093 Uiso 0.50 1 d PR . 1
H3SB H 0.0361 0.0610 0.5904 0.093 Uiso 0.50 1 d PR . 1
C4S C 0.0344(13) 0.1370(10) 0.4752(15) 0.111(5) Uani 0.50 1 d PD . 1
H4SA H -0.0601 0.1456 0.4505 0.133 Uiso 0.50 1 d PR . 1
H4SB H 0.0663 0.1339 0.4170 0.133 Uiso 0.50 1 d PR . 1
C5S C 0.129(2) 0.200(3) 0.594(3) 0.29(2) Uani 0.50 1 d PD . 1
H5SA H 0.1315 0.2686 0.5789 0.428 Uiso 0.50 1 d PR . 1
H5SB H 0.0953 0.1969 0.6507 0.428 Uiso 0.50 1 d PR . 1
H5SC H 0.2208 0.1853 0.6175 0.428 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 90.73(8) 2 2 ?
O1 Cu1 O2 89.27(8) . 2 ?
O1 Cu1 O2 89.27(8) 2 . ?
O1 Cu1 O2 90.73(8) . . ?
O2 Cu1 O2 180.0 2 . ?
O1 Cu1 O01 85.61(7) 2 . ?
O1 Cu1 O01 94.39(7) . . ?
O2 Cu1 O01 81.31(7) 2 . ?
O2 Cu1 O01 98.69(7) . . ?
O1 Cu1 O01 94.39(7) 2 2 ?
O1 Cu1 O01 85.61(7) . 2 ?
O2 Cu1 O01 98.68(7) 2 2 ?
O2 Cu1 O01 81.31(7) . 2 ?
O01 Cu1 O01 180.0 . 2 ?
C2 O1 Cu1 125.17(17) . . ?
F1A C1 F2A 100.8(13) . . ?
F1A C1 F3 102.0(12) . . ?
F2A C1 F3 115.8(11) . . ?
F1A C1 F3A 111.6(13) . . ?
F2A C1 F3A 104.0(12) . . ?
F3 C1 F3A 13.3(18) . . ?
F1A C1 F2 110.5(12) . . ?
F2A C1 F2 10.3(15) . . ?
F3 C1 F2 109.2(12) . . ?
F3A C1 F2 96.7(13) . . ?
F1A C1 F1 2.8(11) . . ?
F2A C1 F1 100.9(9) . . ?
F3 C1 F1 104.4(10) . . ?
F3A C1 F1 114.2(10) . . ?
F2 C1 F1 110.8(10) . . ?
F1A C1 C2 112.6(8) . . ?
F2A C1 C2 111.7(8) . . ?
F3 C1 C2 112.9(8) . . ?
F3A C1 C2 114.9(10) . . ?
F2 C1 C2 109.4(8) . . ?
F1 C1 C2 110.1(5) . . ?
O1 C2 C3 128.6(3) . . ?
O1 C2 C1 113.4(2) . . ?
C3 C2 C1 117.9(3) . . ?
O1 C2 Cu1 34.02(12) . . ?
C3 C2 Cu1 94.76(18) . . ?
C1 C2 Cu1 147.1(2) . . ?
C2 C3 C4 121.1(3) . . ?
O2 C4 C3 128.9(3) . . ?
O2 C4 C5 113.3(3) . . ?
C3 C4 C5 117.8(3) . . ?
O2 C4 Cu1 34.95(13) . . ?
C3 C4 Cu1 94.34(18) . . ?
C5 C4 Cu1 147.3(2) . . ?
F6 C5 F4 109.5(11) . . ?
F6 C5 F5A 78.7(11) . . ?
F4 C5 F5A 120.9(10) . . ?
F6 C5 F4A 125.8(10) . . ?
F4 C5 F4A 19.4(10) . . ?
F5A C5 F4A 110.4(10) . . ?
F6 C5 F5 106.9(10) . . ?
F4 C5 F5 103.4(9) . . ?
F5A C5 F5 29.3(11) . . ?
F4A C5 F5 87.6(9) . . ?
F6 C5 F6A 29.2(13) . . ?
F4 C5 F6A 85.7(10) . . ?
F5A C5 F6A 105.4(10) . . ?
F4A C5 F6A 104.6(9) . . ?
F5 C5 F6A 130.7(8) . . ?
F6 C5 C4 112.1(7) . . ?
F4 C5 C4 113.3(6) . . ?
F5A C5 C4 116.7(8) . . ?
F4A C5 C4 110.0(6) . . ?
F5 C5 C4 111.1(7) . . ?
F6A C5 C4 108.8(7) . . ?
F5A F5 C5 72(2) . . ?
F6A F6 C5 85(2) . . ?
F6A F6 F5A 132(3) . . ?
C5 F6 F5A 52.2(7) . . ?
F5 F5A C5 79(2) . . ?
F5 F5A F6 126(3) . . ?
C5 F5A F6 49.1(8) . . ?
F6 F6A C5 65.8(17) . . ?
C4 O2 Cu1 124.03(18) . . ?
O4 Cu2 O4 180.0 . 2_666 ?
O4 Cu2 O3 92.14(8) . . ?
O4 Cu2 O3 87.86(8) 2_666 . ?
O4 Cu2 O3 87.86(8) . 2_666 ?
O4 Cu2 O3 92.14(8) 2_666 2_666 ?
O3 Cu2 O3 179.999(2) . 2_666 ?
O4 Cu2 N3 84.53(8) . . ?
O4 Cu2 N3 95.47(8) 2_666 . ?
O3 Cu2 N3 86.77(8) . . ?
O3 Cu2 N3 93.23(8) 2_666 . ?
O4 Cu2 N3 95.47(8) . 2_666 ?
O4 Cu2 N3 84.53(8) 2_666 2_666 ?
O3 Cu2 N3 93.23(8) . 2_666 ?
O3 Cu2 N3 86.77(8) 2_666 2_666 ?
N3 Cu2 N3 180.0 . 2_666 ?
C7 O3 Cu2 123.56(18) . . ?
F9 C6 F8 109.5(10) . . ?
F9 C6 F8A 113.8(11) . . ?
F8 C6 F8A 83.2(9) . . ?
F9 C6 F7 99.9(12) . . ?
F8 C6 F7 108.3(9) . . ?
F8A C6 F7 25.6(9) . . ?
F9 C6 F7A 97.7(11) . . ?
F8 C6 F7A 20.1(12) . . ?
F8A C6 F7A 103.0(9) . . ?
F7 C6 F7A 127.6(8) . . ?
F9 C6 F9A 6.9(12) . . ?
F8 C6 F9A 116.4(8) . . ?
F8A C6 F9A 113.4(8) . . ?
F7 C6 F9A 97.0(8) . . ?
F7A C6 F9A 104.4(8) . . ?
F9 C6 C7 116.5(8) . . ?
F8 C6 C7 114.4(7) . . ?
F8A C6 C7 114.9(6) . . ?
F7 C6 C7 107.0(7) . . ?
F7A C6 C7 108.3(7) . . ?
F9A C6 C7 111.8(6) . . ?
F8A F7 C6 74(3) . . ?
C6 F8 F8A 51.0(6) . . ?
F7 F8A C6 80(3) . . ?
F7 F8A F8 125(3) . . ?
C6 F8A F8 45.9(7) . . ?
O3 C7 C8 128.3(3) . . ?
O3 C7 C6 114.6(3) . . ?
C8 C7 C6 117.1(3) . . ?
O3 C7 Cu2 35.12(12) . . ?
C8 C7 Cu2 93.43(18) . . ?
C6 C7 Cu2 149.3(2) . . ?
C7 C8 C9 121.7(3) . . ?
O4 C9 C8 128.3(3) . . ?
O4 C9 C10 112.8(3) . . ?
C8 C9 C10 118.8(3) . . ?
O4 C9 Cu2 33.91(12) . . ?
C8 C9 Cu2 94.49(17) . . ?
C10 C9 Cu2 146.5(2) . . ?
F12A C10 F10A 109.7(14) . . ?
F12A C10 F11 115.4(13) . . ?
F10A C10 F11 91.6(15) . . ?
F12A C10 F11A 106.4(14) . . ?
F10A C10 F11A 105.8(16) . . ?
F11 C10 F11A 15(2) . . ?
F12A C10 F12 95.7(14) . . ?
F10A C10 F12 18.2(18) . . ?
F11 C10 F12 108.6(15) . . ?
F11A C10 F12 122.2(15) . . ?
F12A C10 F10 10(2) . . ?
F10A C10 F10 117.1(14) . . ?
F11 C10 F10 107.4(13) . . ?
F11A C10 F10 97.4(14) . . ?
F12 C10 F10 104.4(15) . . ?
F12A C10 C9 113.4(8) . . ?
F10A C10 C9 112.2(10) . . ?
F11 C10 C9 112.5(9) . . ?
F11A C10 C9 108.8(9) . . ?
F12 C10 C9 109.7(11) . . ?
F10 C10 C9 113.8(10) . . ?
C9 O4 Cu2 124.92(19) . . ?
N1 O01 Cu1 124.09(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 105.9(2) . . ?
C03 C01 C02 110.4(3) . . ?
N1 C01 C04 99.9(2) . . ?
C03 C01 C04 115.5(3) . . ?
C02 C01 C04 113.4(3) . . ?
N2 C04 C05 109.4(2) . . ?
N2 C04 C06 105.8(2) . . ?
C05 C04 C06 111.0(2) . . ?
N2 C04 C01 101.0(2) . . ?
C05 C04 C01 115.0(3) . . ?
C06 C04 C01 113.8(2) . . ?
O02 N2 C07 125.1(2) . . ?
O02 N2 C04 122.8(2) . . ?
C07 N2 C04 111.5(2) . . ?
N1 C07 N2 108.0(2) . . ?
N1 C07 C08 126.4(2) . . ?
N2 C07 C08 125.6(2) . . ?
C010 C08 C09 104.1(2) . . ?
C010 C08 C07 127.0(2) . . ?
C09 C08 C07 128.8(2) . . ?
N3 C09 C08 111.6(2) . . ?
C09 N3 N4 104.8(2) . . ?
C09 N3 Cu2 123.07(18) . . ?
N4 N3 Cu2 131.72(16) . . ?
C010 N4 N3 112.2(2) . . ?
C010 N4 C041 127.1(2) . . ?
N3 N4 C041 120.8(2) . . ?
C042 C041 N4 114.6(3) . . ?
C041 C042 C043 110.0(4) . . ?
C044 C043 C042 109.3(10) . . ?
N4 C010 C08 107.4(2) . . ?
C5S Cl1S C4S 64.7(10) 2_556 2_556 ?
C5S Cl1S C1S 69.6(16) 2_556 . ?
C4S Cl1S C1S 24.8(9) 2_556 . ?
C4S C1S C3S 88(3) 2_556 2_556 ?
C4S C1S C2S 88(4) 2_556 . ?
C3S C1S C2S 10.2(14) 2_556 . ?
C4S C1S C5S 62(2) 2_556 2_556 ?
C3S C1S C5S 82.1(19) 2_556 2_556 ?
C2S C1S C5S 73(2) . 2_556 ?
C4S C1S Cl1S 67.2(19) 2_556 . ?
C3S C1S Cl1S 123.5(15) 2_556 . ?
C2S C1S Cl1S 114.4(18) . . ?
C5S C1S Cl1S 41.4(15) 2_556 . ?
C3S C2S C1S 41(5) 2_556 . ?
C3S C2S C3S 61(5) 2_556 . ?
C1S C2S C3S 102(2) . . ?
C3S C2S C4S 48(7) 2_556 2_556 ?
C1S C2S C4S 26.2(12) . 2_556 ?
C3S C2S C4S 101(2) . 2_556 ?
C3S C2S C2S 51(5) 2_556 2_556 ?
C1S C2S C2S 92(3) . 2_556 ?
C3S C2S C2S 10.1(10) . 2_556 ?
C4S C2S C2S 92(3) 2_556 2_556 ?
C2S C3S C1S 129(5) 2_556 2_556 ?
C2S C3S C4S 122(8) 2_556 . ?
C1S C3S C4S 30.4(11) 2_556 . ?
C2S C3S C3S 107(5) 2_556 2_556 ?
C1S C3S C3S 124.9(16) 2_556 2_556 ?
C4S C3S C3S 119.6(14) . 2_556 ?
C2S C3S C2S 119(5) 2_556 . ?
C1S C3S C2S 112.2(16) 2_556 . ?
C4S C3S C2S 109(2) . . ?
C3S C3S C2S 12.6(13) 2_556 . ?
C1S C4S C3S 62(2) 2_556 . ?
C1S C4S C2S 66(3) 2_556 2_556 ?
C3S C4S C2S 10.1(13) . 2_556 ?
C1S C4S C5S 93(3) 2_556 . ?
C3S C4S C5S 84.6(19) . . ?
C2S C4S C5S 75(2) 2_556 . ?
C1S C4S Cl1S 88(2) 2_556 2_556 ?
C3S C4S Cl1S 121.7(11) . 2_556 ?
C2S C4S Cl1S 114.3(14) 2_556 2_556 ?
C5S C4S Cl1S 46.0(16) . 2_556 ?
Cl1S C5S C4S 69.4(16) 2_556 . ?
Cl1S C5S C1S 69.0(16) 2_556 2_556 ?
C4S C5S C1S 24.7(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 1.9625(18) 2 ?
Cu1 O1 1.9625(18) . ?
Cu1 O2 1.988(2) 2 ?
Cu1 O2 1.988(2) . ?
Cu1 O01 2.296(2) . ?
Cu1 O01 2.296(2) 2 ?
O1 C2 1.247(3) . ?
C1 F1A 1.147(13) . ?
C1 F2A 1.261(12) . ?
C1 F3 1.294(13) . ?
C1 F3A 1.315(17) . ?
C1 F2 1.350(15) . ?
C1 F1 1.412(10) . ?
C1 C2 1.533(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.383(4) . ?
C4 O2 1.245(3) . ?
C4 C5 1.528(4) . ?
C5 F6 1.222(12) . ?
C5 F4 1.256(9) . ?
C5 F5A 1.279(14) . ?
C5 F4A 1.333(11) . ?
C5 F5 1.316(13) . ?
C5 F6A 1.336(12) . ?
F5 F5A 0.66(3) . ?
F6 F6A 0.65(3) . ?
F6 F5A 1.59(2) . ?
Cu2 O4 1.9322(18) . ?
Cu2 O4 1.9322(18) 2_666 ?
Cu2 O3 1.979(2) . ?
Cu2 O3 1.979(2) 2_666 ?
Cu2 N3 2.466(2) . ?
Cu2 N3 2.466(2) 2_666 ?
O3 C7 1.251(3) . ?
C6 F9 1.164(15) . ?
C6 F8 1.212(10) . ?
C6 F8A 1.311(15) . ?
C6 F7 1.342(18) . ?
C6 F7A 1.378(13) . ?
C6 F9A 1.404(12) . ?
C6 C7 1.529(4) . ?
F7 F8A 0.59(2) . ?
F8 F8A 1.68(2) . ?
C7 C8 1.382(4) . ?
C8 C9 1.387(4) . ?
C9 O4 1.251(3) . ?
C9 C10 1.523(4) . ?
C10 F12A 1.277(13) . ?
C10 F10A 1.285(16) . ?
C10 F11 1.323(18) . ?
C10 F11A 1.295(15) . ?
C10 F12 1.34(2) . ?
C10 F10 1.370(18) . ?
O01 N1 1.297(3) . ?
N1 C07 1.336(3) . ?
N1 C01 1.497(3) . ?
C01 C03 1.514(4) . ?
C01 C02 1.530(4) . ?
C01 C04 1.544(4) . ?
C04 N2 1.494(3) . ?
C04 C05 1.517(4) . ?
C04 C06 1.527(4) . ?
N2 O02 1.265(3) . ?
N2 C07 1.360(3) . ?
C07 C08 1.427(4) . ?
C08 C010 1.387(4) . ?
C08 C09 1.400(4) . ?
C09 N3 1.327(3) . ?
N3 N4 1.358(3) . ?
N4 C010 1.327(3) . ?
N4 C041 1.464(3) . ?
C041 C042 1.417(6) . ?
C042 C043 1.600(7) . ?
C043 C044 1.214(11) . ?
Cl1S C5S 1.25(4) 2_556 ?
Cl1S C4S 1.632(15) 2_556 ?
Cl1S C1S 1.770(19) . ?
C1S C4S 0.74(2) 2_556 ?
C1S C3S 1.30(3) 2_556 ?
C1S C2S 1.54(2) . ?
C1S C5S 1.78(3) 2_556 ?
C2S C3S 0.35(4) 2_556 ?
C2S C3S 1.54(2) . ?
C2S C4S 1.68(5) 2_556 ?
C2S C2S 1.73(5) 2_556 ?
C3S C2S 0.35(4) 2_556 ?
C3S C1S 1.30(3) 2_556 ?
C3S C4S 1.468(14) . ?
C3S C3S 1.40(2) 2_556 ?
C4S C1S 0.74(2) 2_556 ?
C4S C2S 1.68(5) 2_556 ?
C4S C5S 1.576(18) . ?
C4S Cl1S 1.632(15) 2_556 ?
C5S Cl1S 1.25(4) 2_556 ?
C5S C1S 1.78(3) 2_556 ?
