#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306263.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_4306263
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                98.854(7)
_cell_angle_beta                 111.864(7)
_cell_angle_gamma                96.720(7)
_cell_formula_units_Z            2
_cell_length_a                   10.635(5)
_cell_length_b                   13.272(6)
_cell_length_c                   13.552(6)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.38
_cell_volume                     1722.1(14)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0479
_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            13023
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0014(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.401
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+0.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                5669
_reflns_number_total             6953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_63.cif
_cod_data_source_block           C5Cl200
_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        1722.2(14)
_cod_original_formula_sum        'C26.50 H30.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306263
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 0.03212(14) Uani 1 2 d S . .
O1 O 0.13238(19) 0.12804(14) 0.02796(15) 0.0403(4) Uani 1 1 d . . .
C1 C 0.3052(4) 0.2474(3) 0.0199(3) 0.0553(8) Uani 1 1 d . . .
F1 F 0.3630(8) 0.2904(7) 0.1339(8) 0.0667(17) Uani 0.50 1 d P . .
F2 F 0.2182(19) 0.3017(13) -0.0392(19) 0.133(6) Uani 0.50 1 d P . .
F3 F 0.4106(14) 0.2532(15) -0.0056(16) 0.081(4) Uani 0.50 1 d P . .
F1A F 0.3543(17) 0.2842(11) 0.1079(10) 0.170(7) Uani 0.50 1 d P . .
F2A F 0.2232(14) 0.3094(10) -0.0126(16) 0.089(4) Uani 0.50 1 d P . .
F3A F 0.3926(18) 0.2611(16) -0.0278(17) 0.090(5) Uani 0.50 1 d P . .
C2 C 0.2281(3) 0.1355(2) -0.0040(2) 0.0401(6) Uani 1 1 d . . .
C3 C 0.2717(3) 0.0577(2) -0.0559(3) 0.0485(7) Uani 1 1 d . . .
H3A H 0.3459 0.0753 -0.0768 0.058 Uiso 1 1 calc R . .
C4 C 0.2093(3) -0.0451(2) -0.0778(2) 0.0405(6) Uani 1 1 d . . .
C5 C 0.2617(4) -0.1260(3) -0.1380(3) 0.0585(9) Uani 1 1 d . . .
F4 F 0.2579(14) -0.2130(8) -0.1098(12) 0.118(6) Uani 0.50 1 d P . .
F5 F 0.3947(13) -0.0962(13) -0.1153(11) 0.100(4) Uani 0.50 1 d P . .
F6 F 0.2030(15) -0.1372(13) -0.2370(10) 0.143(6) Uani 0.50 1 d P . .
F4A F 0.3010(13) -0.1954(9) -0.0792(10) 0.105(5) Uani 0.50 1 d P . .
F5A F 0.3532(15) -0.0926(12) -0.1702(12) 0.122(7) Uani 0.50 1 d P . .
F6A F 0.1560(12) -0.1812(10) -0.2291(12) 0.107(4) Uani 0.50 1 d P . .
O2 O 0.11276(19) -0.08329(14) -0.05572(16) 0.0400(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.03773(15) Uani 1 2 d S . .
O3 O 0.4857(2) 0.54991(14) 0.36634(16) 0.0415(4) Uani 1 1 d . . .
C6 C 0.5120(4) 0.5609(3) 0.2042(3) 0.0611(9) Uani 1 1 d . . .
F7 F 0.3712(18) 0.5436(9) 0.1545(13) 0.108(4) Uani 0.50 1 d P . .
F8 F 0.5549(17) 0.6525(7) 0.2142(10) 0.102(5) Uani 0.50 1 d P . .
F9 F 0.5335(18) 0.5140(10) 0.1362(11) 0.137(6) Uani 0.50 1 d P . .
F7A F 0.6041(17) 0.6502(10) 0.2216(13) 0.110(5) Uani 0.50 1 d P . .
F8A F 0.3953(15) 0.5922(8) 0.1735(12) 0.089(4) Uani 0.50 1 d P . .
F9A F 0.5293(10) 0.4907(8) 0.1211(9) 0.0632(17) Uani 0.50 1 d P . .
C7 C 0.5508(3) 0.5226(2) 0.3100(2) 0.0426(6) Uani 1 1 d . . .
C8 C 0.6551(3) 0.4650(2) 0.3340(3) 0.0491(7) Uani 1 1 d . . .
H8A H 0.6962 0.4499 0.2834 0.059 Uiso 1 1 calc R . .
C9 C 0.7007(3) 0.4291(2) 0.4293(2) 0.0397(6) Uani 1 1 d . . .
C10 C 0.8185(3) 0.3683(2) 0.4513(3) 0.0494(7) Uani 1 1 d . . .
F10 F 0.8704(16) 0.3576(17) 0.3768(13) 0.082(4) Uani 0.50 1 d P . .
F11 F 0.780(3) 0.2754(16) 0.462(2) 0.081(5) Uani 0.50 1 d P . .
F12 F 0.9225(19) 0.4152(15) 0.5403(14) 0.105(6) Uani 0.50 1 d P . .
F10A F 0.9084(19) 0.3961(15) 0.5523(13) 0.090(5) Uani 0.50 1 d P . .
F11A F 0.769(3) 0.2693(16) 0.435(2) 0.083(6) Uani 0.50 1 d P . .
F12A F 0.8805(14) 0.3774(17) 0.3850(15) 0.084(5) Uani 0.50 1 d P . .
O4 O 0.65707(19) 0.43804(14) 0.50370(16) 0.0385(4) Uani 1 1 d . . .
O01 O 0.08844(19) -0.01826(15) 0.17782(16) 0.0444(5) Uani 1 1 d . . .
N1 N 0.2150(2) -0.02739(17) 0.23022(19) 0.0391(5) Uani 1 1 d . . .
C01 C 0.2535(3) -0.1304(2) 0.2474(2) 0.0427(6) Uani 1 1 d . . .
C02 C 0.2057(4) -0.1579(3) 0.3353(3) 0.0605(9) Uani 1 1 d . . .
H02A H 0.1047 -0.1753 0.3050 0.091 Uiso 1 1 calc R . .
H02B H 0.2381 -0.0983 0.3969 0.091 Uiso 1 1 calc R . .
H02C H 0.2439 -0.2176 0.3600 0.091 Uiso 1 1 calc R . .
C03 C 0.1818(4) -0.2124(2) 0.1428(3) 0.0545(8) Uani 1 1 d . . .
H03A H 0.0822 -0.2257 0.1240 0.082 Uiso 1 1 calc R . .
H03B H 0.2171 -0.2767 0.1528 0.082 Uiso 1 1 calc R . .
H03C H 0.1999 -0.1879 0.0839 0.082 Uiso 1 1 calc R . .
C04 C 0.4115(3) -0.1008(2) 0.2873(2) 0.0417(6) Uani 1 1 d . . .
C05 C 0.4936(4) -0.1532(3) 0.3766(3) 0.0571(8) Uani 1 1 d . . .
H05A H 0.5925 -0.1304 0.3964 0.086 Uiso 1 1 calc R . .
H05B H 0.4687 -0.2287 0.3501 0.086 Uiso 1 1 calc R . .
H05C H 0.4723 -0.1342 0.4406 0.086 Uiso 1 1 calc R . .
C06 C 0.4639(4) -0.1096(2) 0.1966(3) 0.0528(8) Uani 1 1 d . . .
H06A H 0.5648 -0.0901 0.2283 0.079 Uiso 1 1 calc R . .
H06B H 0.4246 -0.0631 0.1486 0.079 Uiso 1 1 calc R . .
H06C H 0.4360 -0.1814 0.1546 0.079 Uiso 1 1 calc R . .
N2 N 0.4351(2) 0.01326(17) 0.33356(19) 0.0398(5) Uani 1 1 d . . .
O02 O 0.5536(2) 0.06716(16) 0.39312(18) 0.0494(5) Uani 1 1 d . . .
C07 C 0.3184(3) 0.05212(19) 0.2910(2) 0.0360(6) Uani 1 1 d . . .
C08 C 0.3084(3) 0.15941(19) 0.3109(2) 0.0339(5) Uani 1 1 d . . .
C09 C 0.4109(3) 0.2446(2) 0.3779(2) 0.0374(6) Uani 1 1 d . . .
H09A H 0.5041 0.2405 0.4181 0.045 Uiso 1 1 calc R . .
N3 N 0.3620(2) 0.33208(17) 0.37843(19) 0.0396(5) Uani 1 1 d . . .
N4 N 0.2267(2) 0.30306(18) 0.31049(19) 0.0413(5) Uani 1 1 d . . .
C041 C 0.1375(4) 0.3801(3) 0.2886(3) 0.0564(8) Uani 1 1 d . . .
H04A H 0.0600 0.3610 0.3101 0.068 Uiso 1 1 calc R . .
H04B H 0.1910 0.4484 0.3352 0.068 Uiso 1 1 calc R . .
C042 C 0.0825(7) 0.3908(5) 0.1793(4) 0.135(3) Uani 1 1 d . . .
H04C H 0.0142 0.3275 0.1334 0.163 Uiso 1 1 calc R . .
H04D H 0.1574 0.3987 0.1528 0.163 Uiso 1 1 calc R . .
C043 C 0.0091(10) 0.4908(7) 0.1693(6) 0.180(4) Uani 1 1 d . . .
H04E H 0.0316 0.5330 0.2427 0.216 Uiso 1 1 calc R . .
H04Y H 0.0430 0.5346 0.1280 0.216 Uiso 1 1 calc R . .
C044 C -0.1144(11) 0.4613(8) 0.1227(9) 0.206(4) Uiso 1 1 d . . .
H04F H -0.1600 0.5214 0.1160 0.309 Uiso 1 1 calc R . .
H04G H -0.1473 0.4186 0.1643 0.309 Uiso 1 1 calc R . .
H04H H -0.1360 0.4199 0.0500 0.309 Uiso 1 1 calc R . .
C010 C 0.1912(3) 0.2016(2) 0.2693(2) 0.0404(6) Uani 1 1 d . . .
H01A H 0.1020 0.1647 0.2204 0.048 Uiso 1 1 calc R . .
Cl1S Cl -0.1529(4) -0.2424(3) 0.4743(4) 0.1207(11) Uani 0.50 1 d PD . 1
C1S C -0.077(3) -0.1086(16) 0.5321(16) 0.245(17) Uani 0.50 1 d PD . 1
H1SA H -0.0011 -0.1008 0.6009 0.294 Uiso 0.50 1 d PR . 1
H1SB H -0.1468 -0.0757 0.5447 0.294 Uiso 0.50 1 d PR . 1
C2S C -0.063(5) -0.048(3) 0.447(3) 0.48(7) Uani 0.50 1 d PD . 1
H2SA H -0.1406 -0.0377 0.3872 0.571 Uiso 0.50 1 d PR . 1
H2SB H -0.0117 -0.0902 0.4190 0.571 Uiso 0.50 1 d PR . 1
C3S C 0.049(2) 0.0444(9) 0.5234(15) 0.103(4) Uani 0.50 1 d PD . 1
H3SA H 0.1443 0.0384 0.5427 0.124 Uiso 0.50 1 d PR . 1
H3SB H 0.0347 0.0601 0.5896 0.124 Uiso 0.50 1 d PR . 1
C4S C 0.0426(19) 0.1438(14) 0.493(2) 0.174(12) Uani 0.50 1 d PD . 1
H4SA H -0.0519 0.1524 0.4684 0.209 Uiso 0.50 1 d PR . 1
H4SB H 0.0745 0.1407 0.4350 0.209 Uiso 0.50 1 d PR . 1
C5S C 0.1402(19) 0.200(3) 0.614(3) 0.269(18) Uani 0.50 1 d PD . 1
H5SA H 0.1426 0.2688 0.5985 0.403 Uiso 0.50 1 d PR . 1
H5SB H 0.1063 0.1971 0.6704 0.403 Uiso 0.50 1 d PR . 1
H5SC H 0.2318 0.1855 0.6371 0.403 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 180.00(7) 2 . ?
O1 Cu1 O2 90.65(8) 2 2 ?
O1 Cu1 O2 89.35(8) . 2 ?
O1 Cu1 O2 89.35(8) 2 . ?
O1 Cu1 O2 90.64(8) . . ?
O2 Cu1 O2 180.0 2 . ?
O1 Cu1 O01 85.76(7) 2 . ?
O1 Cu1 O01 94.24(7) . . ?
O2 Cu1 O01 81.23(8) 2 . ?
O2 Cu1 O01 98.77(8) . . ?
O1 Cu1 O01 94.24(7) 2 2 ?
O1 Cu1 O01 85.76(7) . 2 ?
O2 Cu1 O01 98.77(8) 2 2 ?
O2 Cu1 O01 81.23(8) . 2 ?
O01 Cu1 O01 180.0 . 2 ?
C2 O1 Cu1 125.16(18) . . ?
F1A C1 F2A 99.2(13) . . ?
F1A C1 F3 101.2(12) . . ?
F2A C1 F3 116.8(11) . . ?
F1A C1 F3A 111.2(12) . . ?
F2A C1 F3A 104.1(12) . . ?
F3 C1 F3A 14.4(18) . . ?
F1A C1 F2 113.1(13) . . ?
F2A C1 F2 14.7(16) . . ?
F3 C1 F2 107.8(12) . . ?
F3A C1 F2 93.9(13) . . ?
F1A C1 F1 3.3(11) . . ?
F2A C1 F1 99.7(9) . . ?
F3 C1 F1 103.7(10) . . ?
F3A C1 F1 114.1(10) . . ?
F2 C1 F1 113.8(10) . . ?
F1A C1 C2 113.5(8) . . ?
F2A C1 C2 112.1(7) . . ?
F3 C1 C2 112.7(9) . . ?
F3A C1 C2 115.2(9) . . ?
F2 C1 C2 108.4(9) . . ?
F1 C1 C2 110.4(5) . . ?
O1 C2 C3 128.7(3) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 117.9(3) . . ?
O1 C2 Cu1 34.04(12) . . ?
C3 C2 Cu1 94.81(18) . . ?
C1 C2 Cu1 147.1(2) . . ?
C2 C3 C4 121.2(3) . . ?
O2 C4 C3 128.8(3) . . ?
O2 C4 C5 113.3(3) . . ?
C3 C4 C5 117.8(3) . . ?
O2 C4 Cu1 34.92(13) . . ?
C3 C4 Cu1 94.31(18) . . ?
C5 C4 Cu1 147.3(2) . . ?
F6 C5 F4 111.1(10) . . ?
F6 C5 F5A 74.0(9) . . ?
F4 C5 F5A 121.1(9) . . ?
F6 C5 F5 105.5(9) . . ?
F4 C5 F5 102.6(9) . . ?
F5A C5 F5 32.2(9) . . ?
F6 C5 F4A 129.8(9) . . ?
F4 C5 F4A 21.8(10) . . ?
F5A C5 F4A 111.2(10) . . ?
F5 C5 F4A 85.7(9) . . ?
F6 C5 F6A 34.4(10) . . ?
F4 C5 F6A 82.3(9) . . ?
F5A C5 F6A 104.9(9) . . ?
F5 C5 F6A 132.0(8) . . ?
F4A C5 F6A 103.8(9) . . ?
F6 C5 C4 111.4(7) . . ?
F4 C5 C4 114.4(6) . . ?
F5A C5 C4 117.1(7) . . ?
F5 C5 C4 111.1(7) . . ?
F4A C5 C4 109.3(7) . . ?
F6A C5 C4 109.6(7) . . ?
C5 F4 F6A 50.8(6) . . ?
F5A F5 C5 69.4(18) . . ?
F6A F6 C5 82(2) . . ?
F6A F6 F5A 129(3) . . ?
C5 F6 F5A 54.2(7) . . ?
F5 F5A C5 78(2) . . ?
F5 F5A F6 129(3) . . ?
C5 F5A F6 51.7(7) . . ?
F6 F6A C5 64.0(14) . . ?
F6 F6A F4 104.6(19) . . ?
C5 F6A F4 46.9(6) . . ?
C4 O2 Cu1 124.05(18) . . ?
O4 Cu2 O4 180.0 . 2_666 ?
O4 Cu2 O3 87.94(8) . 2_666 ?
O4 Cu2 O3 92.06(8) 2_666 2_666 ?
O4 Cu2 O3 92.06(8) . . ?
O4 Cu2 O3 87.94(8) 2_666 . ?
O3 Cu2 O3 180.0 2_666 . ?
O4 Cu2 N3 95.44(8) . 2_666 ?
O4 Cu2 N3 84.56(8) 2_666 2_666 ?
O3 Cu2 N3 86.87(8) 2_666 2_666 ?
O3 Cu2 N3 93.13(8) . 2_666 ?
O4 Cu2 N3 84.56(8) . . ?
O4 Cu2 N3 95.44(8) 2_666 . ?
O3 Cu2 N3 93.13(8) 2_666 . ?
O3 Cu2 N3 86.87(8) . . ?
N3 Cu2 N3 180.0 2_666 . ?
C7 O3 Cu2 123.80(18) . . ?
F9 C6 F8 108.8(10) . . ?
F9 C6 F8A 115.3(11) . . ?
F8 C6 F8A 81.2(9) . . ?
F9 C6 F7 98.7(11) . . ?
F8 C6 F7 107.8(9) . . ?
F8A C6 F7 27.7(7) . . ?
F9 C6 F7A 96.8(11) . . ?
F8 C6 F7A 21.2(12) . . ?
F8A C6 F7A 102.2(9) . . ?
F7 C6 F7A 128.0(8) . . ?
F9 C6 F9A 7.4(11) . . ?
F8 C6 F9A 116.2(8) . . ?
F8A C6 F9A 114.6(8) . . ?
F7 C6 F9A 95.2(8) . . ?
F7A C6 F9A 104.0(8) . . ?
F9 C6 C7 116.8(8) . . ?
F8 C6 C7 115.3(7) . . ?
F8A C6 C7 114.3(6) . . ?
F7 C6 C7 107.9(7) . . ?
F7A C6 C7 108.4(8) . . ?
F9A C6 C7 112.1(5) . . ?
F8A F7 C6 70(3) . . ?
C6 F8 F8A 51.5(7) . . ?
F7 F8A C6 83(2) . . ?
F7 F8A F8 128(3) . . ?
C6 F8A F8 47.3(7) . . ?
O3 C7 C8 128.0(3) . . ?
O3 C7 C6 114.8(3) . . ?
C8 C7 C6 117.2(3) . . ?
O3 C7 Cu2 35.02(13) . . ?
C8 C7 Cu2 93.24(19) . . ?
C6 C7 Cu2 149.5(2) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 Cu2 61.58(16) . . ?
C9 C8 Cu2 60.34(15) . . ?
O4 C9 C8 128.6(3) . . ?
O4 C9 C10 112.5(3) . . ?
C8 C9 C10 118.8(3) . . ?
O4 C9 Cu2 34.01(12) . . ?
C8 C9 Cu2 94.68(17) . . ?
C10 C9 Cu2 146.3(2) . . ?
F12A C10 F10A 110.0(12) . . ?
F12A C10 F11A 107.0(15) . . ?
F10A C10 F11A 106.3(16) . . ?
F12A C10 F11 117.5(14) . . ?
F10A C10 F11 92.9(15) . . ?
F11A C10 F11 14(2) . . ?
F12A C10 F12 96.9(13) . . ?
F10A C10 F12 16.2(17) . . ?
F11A C10 F12 120.5(16) . . ?
F11 C10 F12 107.9(16) . . ?
F12A C10 F10 11.5(19) . . ?
F10A C10 F10 115.8(12) . . ?
F11A C10 F10 95.6(15) . . ?
F11 C10 F10 106.5(15) . . ?
F12 C10 F10 104.5(13) . . ?
F12A C10 C9 111.5(8) . . ?
F10A C10 C9 112.2(9) . . ?
F11A C10 C9 109.6(13) . . ?
F11 C10 C9 111.5(12) . . ?
F12 C10 C9 110.5(9) . . ?
F10 C10 C9 115.5(8) . . ?
C9 O4 Cu2 124.73(19) . . ?
N1 O01 Cu1 124.07(17) . . ?
O01 N1 C07 124.5(2) . . ?
O01 N1 C01 122.0(2) . . ?
C07 N1 C01 112.3(2) . . ?
N1 C01 C03 110.6(2) . . ?
N1 C01 C02 105.9(2) . . ?
C03 C01 C02 110.4(3) . . ?
N1 C01 C04 99.9(2) . . ?
C03 C01 C04 115.6(3) . . ?
C02 C01 C04 113.5(3) . . ?
N2 C04 C05 108.9(2) . . ?
N2 C04 C06 105.8(2) . . ?
C05 C04 C06 110.8(3) . . ?
N2 C04 C01 100.9(2) . . ?
C05 C04 C01 115.1(3) . . ?
C06 C04 C01 114.3(3) . . ?
O02 N2 C07 125.1(2) . . ?
O02 N2 C04 122.9(2) . . ?
C07 N2 C04 111.3(2) . . ?
N1 C07 N2 108.1(2) . . ?
N1 C07 C08 126.4(2) . . ?
N2 C07 C08 125.5(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 104.7(2) . . ?
C09 N3 Cu2 123.02(18) . . ?
N4 N3 Cu2 131.92(16) . . ?
C010 N4 N3 112.2(2) . . ?
C010 N4 C041 127.0(2) . . ?
N3 N4 C041 120.8(2) . . ?
C042 C041 N4 115.1(3) . . ?
C041 C042 C043 110.4(4) . . ?
C044 C043 C042 108.8(10) . . ?
N4 C010 C08 107.3(2) . . ?
C5S Cl1S C4S 64.1(9) 2_556 2_556 ?
C5S Cl1S C1S 75.0(14) 2_556 . ?
C4S Cl1S C1S 24.3(10) 2_556 . ?
C4S C1S C3S 86(3) 2_556 2_556 ?
C4S C1S C2S 81(3) 2_556 . ?
C3S C1S C2S 10.9(18) 2_556 . ?
C4S C1S Cl1S 59(2) 2_556 . ?
C3S C1S Cl1S 123.1(15) 2_556 . ?
C2S C1S Cl1S 112.7(17) . . ?
C4S C1S C5S 48(3) 2_556 2_556 ?
C3S C1S C5S 78.6(17) 2_556 2_556 ?
C2S C1S C5S 68(2) . 2_556 ?
Cl1S C1S C5S 44.5(13) . 2_556 ?
C3S C2S C3S 57(6) 2_556 . ?
C3S C2S C1S 42(5) 2_556 . ?
C3S C2S C1S 99(2) . . ?
C3S C2S C4S 58(6) 2_556 2_556 ?
C3S C2S C4S 107(3) . 2_556 ?
C1S C2S C4S 27.2(12) . 2_556 ?
C3S C2S C2S 47(6) 2_556 2_556 ?
C3S C2S C2S 10.0(10) . 2_556 ?
C1S C2S C2S 89(3) . 2_556 ?
C4S C2S C2S 98(3) 2_556 2_556 ?
C3S C2S C5S 107(7) 2_556 2_556 ?
C3S C2S C5S 153(4) . 2_556 ?
C1S C2S C5S 66.3(19) . 2_556 ?
C4S C2S C5S 50.3(15) 2_556 2_556 ?
C2S C2S C5S 147(5) 2_556 2_556 ?
C2S C3S C1S 127(7) 2_556 2_556 ?
C2S C3S C3S 110(6) 2_556 2_556 ?
C1S C3S C3S 123(2) 2_556 2_556 ?
C2S C3S C4S 110(7) 2_556 . ?
C1S C3S C4S 30.8(11) 2_556 . ?
C3S C3S C4S 127(2) 2_556 . ?
C2S C3S C2S 123(6) 2_556 . ?
C1S C3S C2S 110.1(18) 2_556 . ?
C3S C3S C2S 12.8(14) 2_556 . ?
C4S C3S C2S 117(2) . . ?
C1S C4S C3S 64(2) 2_556 . ?
C1S C4S C5S 112(3) 2_556 . ?
C3S C4S C5S 90(2) . . ?
C1S C4S Cl1S 97(3) 2_556 2_556 ?
C3S C4S Cl1S 131.8(16) . 2_556 ?
C5S C4S Cl1S 54.9(17) . 2_556 ?
C1S C4S C2S 72(3) 2_556 2_556 ?
C3S C4S C2S 12.3(16) . 2_556 ?
C5S C4S C2S 78(2) . 2_556 ?
Cl1S C4S C2S 124(2) 2_556 2_556 ?
Cl1S C5S C4S 61.1(15) 2_556 . ?
Cl1S C5S C1S 60.5(13) 2_556 2_556 ?
C4S C5S C1S 20.3(11) . 2_556 ?
Cl1S C5S C2S 105.8(18) 2_556 2_556 ?
C4S C5S C2S 51.4(14) . 2_556 ?
C1S C5S C2S 45.4(9) 2_556 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 1.9642(19) 2 ?
Cu1 O1 1.9643(19) . ?
Cu1 O2 1.989(2) 2 ?
Cu1 O2 1.989(2) . ?
Cu1 O01 2.301(2) . ?
Cu1 O01 2.301(2) 2 ?
O1 C2 1.246(3) . ?
C1 F1A 1.109(12) . ?
C1 F2A 1.274(12) . ?
C1 F3 1.288(12) . ?
C1 F3A 1.327(16) . ?
C1 F2 1.341(18) . ?
C1 F1 1.425(10) . ?
C1 C2 1.534(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.381(4) . ?
C4 O2 1.247(3) . ?
C4 C5 1.529(4) . ?
C5 F6 1.226(12) . ?
C5 F4 1.271(10) . ?
C5 F5A 1.268(13) . ?
C5 F5 1.326(13) . ?
C5 F4A 1.314(10) . ?
C5 F6A 1.349(12) . ?
F4 F6A 1.73(2) . ?
F5 F5A 0.72(2) . ?
F6 F6A 0.77(2) . ?
F6 F5A 1.502(19) . ?
Cu2 O4 1.9342(18) . ?
Cu2 O4 1.9342(18) 2_666 ?
Cu2 O3 1.983(2) 2_666 ?
Cu2 O3 1.983(2) . ?
Cu2 N3 2.478(2) 2_666 ?
Cu2 N3 2.478(2) . ?
O3 C7 1.248(3) . ?
C6 F9 1.141(12) . ?
C6 F8 1.215(10) . ?
C6 F8A 1.294(14) . ?
C6 F7 1.367(18) . ?
C6 F7A 1.375(14) . ?
C6 F9A 1.428(10) . ?
C6 C7 1.523(5) . ?
F7 F8A 0.640(19) . ?
F8 F8A 1.63(2) . ?
C7 C8 1.388(4) . ?
C8 C9 1.381(4) . ?
C9 O4 1.254(3) . ?
C9 C10 1.530(4) . ?
C10 F12A 1.310(13) . ?
C10 F10A 1.308(16) . ?
C10 F11A 1.31(2) . ?
C10 F11 1.30(2) . ?
C10 F12 1.296(15) . ?
C10 F10 1.318(13) . ?
O01 N1 1.297(3) . ?
N1 C07 1.337(3) . ?
N1 C01 1.499(3) . ?
C01 C03 1.518(4) . ?
C01 C02 1.533(4) . ?
C01 C04 1.541(4) . ?
C04 N2 1.500(3) . ?
C04 C05 1.524(4) . ?
C04 C06 1.522(4) . ?
N2 O02 1.267(3) . ?
N2 C07 1.359(3) . ?
C07 C08 1.432(3) . ?
C08 C010 1.387(4) . ?
C08 C09 1.396(4) . ?
C09 N3 1.326(3) . ?
N3 N4 1.357(3) . ?
N4 C010 1.326(3) . ?
N4 C041 1.465(3) . ?
C041 C042 1.412(6) . ?
C042 C043 1.615(7) . ?
C043 C044 1.209(11) . ?
Cl1S C5S 1.44(4) 2_556 ?
Cl1S C4S 1.54(2) 2_556 ?
Cl1S C1S 1.785(19) . ?
C1S C4S 0.74(3) 2_556 ?
C1S C3S 1.30(3) 2_556 ?
C1S C2S 1.54(2) . ?
C1S C5S 1.98(3) 2_556 ?
C2S C3S 0.36(4) 2_556 ?
C2S C3S 1.53(2) . ?
C2S C4S 1.60(4) 2_556 ?
C2S C2S 1.76(6) 2_556 ?
C2S C5S 2.01(5) 2_556 ?
C3S C2S 0.36(4) 2_556 ?
C3S C1S 1.30(3) 2_556 ?
C3S C3S 1.37(4) 2_556 ?
C3S C4S 1.442(15) . ?
C4S C1S 0.74(3) 2_556 ?
C4S C5S 1.579(18) . ?
C4S Cl1S 1.54(2) 2_556 ?
C4S C2S 1.60(4) 2_556 ?
C5S Cl1S 1.44(4) 2_556 ?
C5S C1S 1.98(3) 2_556 ?
C5S C2S 2.01(5) 2_556 ?
