#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306208.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_4306208
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                99.313(12)
_cell_angle_beta                 112.304(11)
_cell_angle_gamma                95.827(14)
_cell_formula_units_Z            2
_cell_length_a                   10.722(6)
_cell_length_b                   13.324(7)
_cell_length_c                   13.800(8)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.28
_cell_measurement_theta_min      2.50
_cell_volume                     1771.0(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.1445
_diffrn_reflns_av_sigmaI/netI    0.1607
_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            13700
_diffrn_reflns_theta_full        23.78
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0023(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.259
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                2639
_reflns_number_total             5059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_08.cif
_cod_data_source_block           Bu-Cl295
_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_formula_sum        'C26 H29.50 Cl0.50 Cu F12 N4 O6'
_cod_database_code               4306208
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 0.0549(4) Uani 1 2 d S . .
O1 O 0.8708(5) 0.8720(3) 0.4736(3) 0.0627(13) Uani 1 1 d . . .
C1 C 0.7022(13) 0.7549(8) 0.4796(10) 0.101(3) Uani 1 1 d . . .
F1 F 0.7829(8) 0.6933(5) 0.5145(8) 0.195(4) Uani 1 1 d . . .
F2 F 0.6415(9) 0.7180(5) 0.3810(6) 0.194(4) Uani 1 1 d . . .
F3 F 0.6115(8) 0.7432(4) 0.5199(6) 0.173(3) Uani 1 1 d . . .
C2 C 0.7754(8) 0.8643(6) 0.5045(6) 0.065(2) Uani 1 1 d . . .
C3 C 0.7334(8) 0.9424(6) 0.5557(6) 0.076(2) Uani 1 1 d . . .
H3A H 0.6614 0.9256 0.5755 0.092 Uiso 1 1 calc R . .
C4 C 0.7932(8) 1.0440(6) 0.5788(5) 0.060(2) Uani 1 1 d . . .
C5 C 0.7376(11) 1.1217(8) 0.6320(10) 0.093(3) Uani 1 1 d . . .
F4 F 0.8230(10) 1.1655(9) 0.7237(6) 0.235(5) Uani 1 1 d . . .
F5 F 0.7164(10) 1.2020(6) 0.5916(7) 0.188(4) Uani 1 1 d . . .
F6 F 0.6312(10) 1.0945(5) 0.6430(9) 0.228(5) Uani 1 1 d . . .
O2 O 0.8891(5) 1.0813(3) 0.5549(3) 0.0599(13) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0645(5) Uani 1 2 d S . .
O3 O 0.5126(5) 0.4527(3) 0.1309(4) 0.0656(13) Uani 1 1 d . . .
C6 C 0.4850(19) 0.4397(9) 0.2887(10) 0.098(3) Uani 1 1 d . . .
F7 F 0.584(5) 0.397(3) 0.312(3) 0.18(2) Uani 0.50 1 d P . .
F8 F 0.376(7) 0.363(4) 0.265(4) 0.23(3) Uani 0.50 1 d P . .
F9 F 0.485(3) 0.5044(16) 0.371(2) 0.102(8) Uani 0.50 1 d P . .
F7A F 0.617(4) 0.454(3) 0.339(2) 0.164(15) Uani 0.50 1 d P . .
F8A F 0.428(4) 0.491(3) 0.346(3) 0.162(17) Uani 0.50 1 d P . .
F9A F 0.425(6) 0.350(3) 0.275(3) 0.126(12) Uani 0.50 1 d P . .
C7 C 0.4471(9) 0.4808(6) 0.1843(6) 0.071(2) Uani 1 1 d . . .
C8 C 0.3417(9) 0.5379(6) 0.1581(7) 0.079(2) Uani 1 1 d . . .
H8A H 0.3002 0.5523 0.2057 0.094 Uiso 1 1 calc R . .
C9 C 0.2957(8) 0.5744(5) 0.0635(7) 0.064(2) Uani 1 1 d . . .
C10 C 0.1827(11) 0.6385(10) 0.0433(9) 0.079(3) Uani 1 1 d . . .
F10 F 0.106(3) 0.628(2) 0.091(2) 0.110(8) Uani 0.50 1 d P . .
F11 F 0.093(3) 0.6201(16) -0.0589(19) 0.105(7) Uani 0.50 1 d P . .
F12 F 0.2219(18) 0.7396(13) 0.061(2) 0.121(10) Uani 0.50 1 d P . .
F10A F 0.217(3) 0.713(2) 0.016(3) 0.168(13) Uani 0.50 1 d P . .
F11A F 0.150(3) 0.656(3) 0.131(2) 0.148(15) Uani 0.50 1 d P . .
F12A F 0.078(2) 0.5767(16) -0.031(2) 0.147(11) Uani 0.50 1 d P . .
O4 O 0.3447(5) 0.5643(3) -0.0073(4) 0.0627(13) Uani 1 1 d . . .
O01 O 0.9049(5) 1.0170(4) 0.3235(4) 0.0720(15) Uani 1 1 d . . .
N1 N 0.7798(6) 1.0261(4) 0.2713(4) 0.0580(15) Uani 1 1 d . . .
C01 C 0.7393(8) 1.1290(5) 0.2540(5) 0.062(2) Uani 1 1 d . . .
C02 C 0.7883(9) 1.1566(6) 0.1681(7) 0.095(3) Uani 1 1 d . . .
H02A H 0.8864 1.1751 0.1991 0.143 Uiso 1 1 calc R . .
H02B H 0.7489 1.2139 0.1429 0.143 Uiso 1 1 calc R . .
H02C H 0.7600 1.0981 0.1092 0.143 Uiso 1 1 calc R . .
C03 C 0.8113(9) 1.2080(5) 0.3578(6) 0.090(3) Uani 1 1 d . . .
H03A H 0.7795 1.1900 0.4102 0.134 Uiso 1 1 calc R . .
H03B H 0.7919 1.2749 0.3462 0.134 Uiso 1 1 calc R . .
H03C H 0.9083 1.2095 0.3833 0.134 Uiso 1 1 calc R . .
C04 C 0.5836(8) 1.0986(5) 0.2100(6) 0.068(2) Uani 1 1 d . . .
C05 C 0.4998(9) 1.1503(6) 0.1226(6) 0.087(3) Uani 1 1 d . . .
H05A H 0.5342 1.1451 0.0675 0.131 Uiso 1 1 calc R . .
H05B H 0.5065 1.2219 0.1528 0.131 Uiso 1 1 calc R . .
H05C H 0.4056 1.1167 0.0924 0.131 Uiso 1 1 calc R . .
C06 C 0.5258(9) 1.1079(6) 0.2982(6) 0.084(3) Uani 1 1 d . . .
H06A H 0.4279 1.0878 0.2651 0.127 Uiso 1 1 calc R . .
H06B H 0.5496 1.1782 0.3380 0.127 Uiso 1 1 calc R . .
H06C H 0.5641 1.0636 0.3459 0.127 Uiso 1 1 calc R . .
N2 N 0.5621(7) 0.9845(4) 0.1657(5) 0.0637(16) Uani 1 1 d . . .
O02 O 0.4455(5) 0.9321(4) 0.1046(4) 0.0788(16) Uani 1 1 d . . .
C07 C 0.6787(7) 0.9465(5) 0.2091(5) 0.0547(18) Uani 1 1 d . . .
C08 C 0.6892(7) 0.8412(5) 0.1885(5) 0.0543(18) Uani 1 1 d . . .
C09 C 0.5907(7) 0.7553(5) 0.1208(6) 0.064(2) Uani 1 1 d . . .
H09A H 0.4998 0.7587 0.0811 0.077 Uiso 1 1 calc R . .
N3 N 0.6401(6) 0.6698(4) 0.1194(4) 0.0651(17) Uani 1 1 d . . .
N4 N 0.7755(7) 0.6978(5) 0.1868(5) 0.0707(18) Uani 1 1 d . . .
C041 C 0.8654(9) 0.6214(6) 0.2064(7) 0.089(3) Uani 1 1 d D . .
H04A H 0.8153 0.5554 0.1590 0.107 Uiso 1 1 calc R . .
H04B H 0.9421 0.6421 0.1887 0.107 Uiso 1 1 calc R . .
C042 C 0.9178(14) 0.6082(9) 0.3165(9) 0.166(6) Uani 1 1 d D . .
H04C H 0.8429 0.5968 0.3388 0.199 Uiso 1 1 calc R . .
H04D H 0.9811 0.6700 0.3639 0.199 Uiso 1 1 calc R . .
C043 C 0.995(2) 0.5103(16) 0.3235(12) 0.250(12) Uani 1 1 d D . .
H04E H 0.9514 0.4579 0.3474 0.300 Uiso 1 1 calc R . .
H04F H 0.9925 0.4802 0.2537 0.300 Uiso 1 1 calc R . .
C044 C 1.131(2) 0.5464(14) 0.397(2) 0.321(14) Uani 1 1 d D . .
H04G H 1.1821 0.4914 0.3988 0.481 Uiso 1 1 calc R . .
H04H H 1.1324 0.5705 0.4671 0.481 Uiso 1 1 calc R . .
H04I H 1.1704 0.6022 0.3758 0.481 Uiso 1 1 calc R . .
C010 C 0.8070(8) 0.7988(5) 0.2283(6) 0.069(2) Uani 1 1 d . . .
H01A H 0.8932 0.8350 0.2759 0.082 Uiso 1 1 calc R . .
Cl1 Cl -0.100(4) 0.832(5) -0.002(2) 0.56(3) Uani 0.50 1 d P . .
C1S C -0.039(7) 0.906(10) -0.057(6) 0.65(15) Uani 0.50 1 d PD . .
C2S C -0.012(13) 0.973(7) 0.052(10) 0.49(10) Uani 0.50 1 d PD . .
C3S C 0.110(6) 1.050(5) 0.059(8) 0.36(5) Uani 0.50 1 d PD . .
C4S C 0.133(4) 1.163(7) 0.120(7) 0.41(7) 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 179.998(1) . 2_776 ?
O2 Cu1 O1 90.3(2) . . ?
O2 Cu1 O1 89.7(2) 2_776 . ?
O2 Cu1 O1 89.7(2) . 2_776 ?
O2 Cu1 O1 90.3(2) 2_776 2_776 ?
O1 Cu1 O1 180.000(1) . 2_776 ?
O2 Cu1 O01 81.68(19) . 2_776 ?
O2 Cu1 O01 98.32(19) 2_776 2_776 ?
O1 Cu1 O01 86.11(18) . 2_776 ?
O1 Cu1 O01 93.89(18) 2_776 2_776 ?
O2 Cu1 O01 98.32(19) . . ?
O2 Cu1 O01 81.68(19) 2_776 . ?
O1 Cu1 O01 93.89(18) . . ?
O1 Cu1 O01 86.11(18) 2_776 . ?
O01 Cu1 O01 179.999(2) 2_776 . ?
C2 O1 Cu1 125.7(5) . . ?
F2 C1 F1 104.7(11) . . ?
F2 C1 F3 106.5(10) . . ?
F1 C1 F3 105.2(10) . . ?
F2 C1 C2 112.6(9) . . ?
F1 C1 C2 112.8(10) . . ?
F3 C1 C2 114.3(9) . . ?
O1 C2 C3 127.5(7) . . ?
O1 C2 C1 113.0(8) . . ?
C3 C2 C1 119.4(8) . . ?
O1 C2 Cu1 33.7(3) . . ?
C3 C2 Cu1 93.9(5) . . ?
C1 C2 Cu1 146.5(7) . . ?
C4 C3 C2 122.6(7) . . ?
O2 C4 C3 127.3(7) . . ?
O2 C4 C5 114.7(7) . . ?
C3 C4 C5 118.0(8) . . ?
O2 C4 Cu1 33.8(3) . . ?
C3 C4 Cu1 94.0(5) . . ?
C5 C4 Cu1 147.9(6) . . ?
F4 C5 F6 105.4(11) . . ?
F4 C5 F5 98.6(10) . . ?
F6 C5 F5 104.1(10) . . ?
F4 C5 C4 111.5(10) . . ?
F6 C5 C4 119.0(9) . . ?
F5 C5 C4 115.8(9) . . ?
C4 O2 Cu1 125.1(5) . . ?
O4 Cu2 O4 180.0 2_665 . ?
O4 Cu2 O3 92.7(2) 2_665 2_665 ?
O4 Cu2 O3 87.3(2) . 2_665 ?
O4 Cu2 O3 87.3(2) 2_665 . ?
O4 Cu2 O3 92.7(2) . . ?
O3 Cu2 O3 179.999(1) 2_665 . ?
O4 Cu2 N3 84.9(2) 2_665 2_665 ?
O4 Cu2 N3 95.1(2) . 2_665 ?
O3 Cu2 N3 87.54(19) 2_665 2_665 ?
O3 Cu2 N3 92.46(19) . 2_665 ?
O4 Cu2 N3 95.1(2) 2_665 . ?
O4 Cu2 N3 84.9(2) . . ?
O3 Cu2 N3 92.46(19) 2_665 . ?
O3 Cu2 N3 87.54(19) . . ?
N3 Cu2 N3 179.998(1) 2_665 . ?
C7 O3 Cu2 123.9(5) . . ?
F7 C6 F9A 81(3) . . ?
F7 C6 F9 112(3) . . ?
F9A C6 F9 114(2) . . ?
F7 C6 F7A 35(3) . . ?
F9A C6 F7A 114(3) . . ?
F9 C6 F7A 87(2) . . ?
F7 C6 F8 105(3) . . ?
F9A C6 F8 24(4) . . ?
F9 C6 F8 103(3) . . ?
F7A C6 F8 137(3) . . ?
F7 C6 F8A 133(3) . . ?
F9A C6 F8A 100(3) . . ?
F9 C6 F8A 25(3) . . ?
F7A C6 F8A 112(3) . . ?
F8 C6 F8A 83(3) . . ?
F7 C6 C7 115.9(18) . . ?
F9A C6 C7 114(2) . . ?
F9 C6 C7 114.8(14) . . ?
F7A C6 C7 109.7(19) . . ?
F8 C6 C7 103(2) . . ?
F8A C6 C7 106.2(19) . . ?
F7A F7 C6 79(4) . . ?
F7A F7 F9A 126(5) . . ?
C6 F7 F9A 50(2) . . ?
C6 F8 F8A 47(2) . . ?
F8A F9 C6 79(5) . . ?
F7 F7A C6 66(5) . . ?
F9 F8A C6 76(6) . . ?
F9 F8A F8 116(7) . . ?
C6 F8A F8 50(2) . . ?
C6 F9A F7 48(2) . . ?
O3 C7 C8 128.0(8) . . ?
O3 C7 C6 113.5(9) . . ?
C8 C7 C6 118.4(9) . . ?
O3 C7 Cu2 35.0(4) . . ?
C8 C7 Cu2 93.3(5) . . ?
C6 C7 Cu2 148.3(8) . . ?
C9 C8 C7 122.8(7) . . ?
C9 C8 Cu2 61.6(4) . . ?
C7 C8 Cu2 61.3(4) . . ?
O4 C9 C8 126.1(7) . . ?
O4 C9 C10 114.7(8) . . ?
C8 C9 C10 119.0(8) . . ?
O4 C9 Cu2 33.2(3) . . ?
C8 C9 Cu2 92.9(5) . . ?
C10 C9 Cu2 147.6(7) . . ?
F10A C10 F11 79(2) . . ?
F10A C10 F10 128.7(19) . . ?
F11 C10 F10 101.7(18) . . ?
F10A C10 F12A 113(2) . . ?
F11 C10 F12A 34.7(13) . . ?
F10 C10 F12A 79(2) . . ?
F10A C10 F12 29.2(19) . . ?
F11 C10 F12 100.0(18) . . ?
F10 C10 F12 104.6(18) . . ?
F12A C10 F12 131.1(19) . . ?
F10A C10 F11A 117(2) . . ?
F11 C10 F11A 124.9(18) . . ?
F10 C10 F11A 26(2) . . ?
F12A C10 F11A 105(2) . . ?
F12 C10 F11A 87.9(19) . . ?
F10A C10 C9 107.7(15) . . ?
F11 C10 C9 114.3(11) . . ?
F10 C10 C9 117.6(16) . . ?
F12A C10 C9 103.5(13) . . ?
F12 C10 C9 116.2(11) . . ?
F11A C10 C9 110.0(16) . . ?
F11A F10 C10 89(5) . . ?
F11A F10 F12A 141(6) . . ?
C10 F10 F12A 51.8(14) . . ?
F12A F11 C10 69(3) . . ?
F12A F11 F10A 116(4) . . ?
C10 F11 F10A 46.4(13) . . ?
F10A F12 C10 64(3) . . ?
F12 F10A C10 87(4) . . ?
F12 F10A F11 124(4) . . ?
C10 F10A F11 54.7(15) . . ?
F10 F11A C10 65(4) . . ?
F11 F12A C10 76(3) . . ?
F11 F12A F10 109(4) . . ?
C10 F12A F10 49.4(15) . . ?
C9 O4 Cu2 125.6(5) . . ?
N1 O01 Cu1 125.8(4) . . ?
O01 N1 C07 124.2(6) . . ?
O01 N1 C01 122.3(5) . . ?
C07 N1 C01 112.2(6) . . ?
C03 C01 N1 108.9(6) . . ?
C03 C01 C04 118.3(7) . . ?
N1 C01 C04 99.9(5) . . ?
C03 C01 C02 110.4(7) . . ?
N1 C01 C02 105.8(6) . . ?
C04 C01 C02 112.2(6) . . ?
N2 C04 C05 109.7(6) . . ?
N2 C04 C01 101.9(6) . . ?
C05 C04 C01 116.9(7) . . ?
N2 C04 C06 105.1(6) . . ?
C05 C04 C06 108.5(7) . . ?
C01 C04 C06 113.9(6) . . ?
O02 N2 C07 126.1(6) . . ?
O02 N2 C04 122.3(6) . . ?
C07 N2 C04 111.2(6) . . ?
N1 C07 N2 108.2(6) . . ?
N1 C07 C08 127.2(6) . . ?
N2 C07 C08 124.6(6) . . ?
C010 C08 C07 126.8(6) . . ?
C010 C08 C09 102.7(6) . . ?
C07 C08 C09 130.4(7) . . ?
N3 C09 C08 112.8(6) . . ?
C09 N3 N4 105.3(5) . . ?
C09 N3 Cu2 122.7(5) . . ?
N4 N3 Cu2 131.9(4) . . ?
C010 N4 N3 110.7(6) . . ?
C010 N4 C041 128.1(7) . . ?
N3 N4 C041 121.2(6) . . ?
C042 C041 N4 113.7(7) . . ?
C041 C042 C043 108.9(10) . . ?
C044 C043 C042 107.1(17) . . ?
N4 C010 C08 108.5(6) . . ?
C4S Cl1 C1S 46(5) 2_575 . ?
C4S Cl1 C3S 53(3) 2_575 2_575 ?
C1S Cl1 C3S 33(3) . 2_575 ?
C4S Cl1 C2S 94(6) 2_575 . ?
C1S Cl1 C2S 51(3) . . ?
C3S Cl1 C2S 45(6) 2_575 . ?
C3S C1S C4S 87(6) 2_575 2_575 ?
C3S C1S C2S 66(9) 2_575 . ?
C4S C1S C2S 133(6) 2_575 . ?
C3S C1S Cl1 90(7) 2_575 . ?
C4S C1S Cl1 66(8) 2_575 . ?
C2S C1S Cl1 76(4) . . ?
C3S C1S C2S 67(8) 2_575 2_575 ?
C4S C1S C2S 135(10) 2_575 2_575 ?
C2S C1S C2S 69(10) . 2_575 ?
Cl1 C1S C2S 144(6) . 2_575 ?
C3S C2S C1S 39(5) 2_575 . ?
C3S C2S C3S 106(8) 2_575 . ?
C1S C2S C3S 96(7) . . ?
C3S C2S C2S 55(7) 2_575 2_575 ?
C1S C2S C2S 58(7) . 2_575 ?
C3S C2S C2S 51(4) . 2_575 ?
C3S C2S C1S 96(10) 2_575 2_575 ?
C1S C2S C1S 111(10) . 2_575 ?
C3S C2S C1S 37(3) . 2_575 ?
C2S C2S C1S 53(5) 2_575 2_575 ?
C3S C2S Cl1 66(5) 2_575 . ?
C1S C2S Cl1 53(4) . . ?
C3S C2S Cl1 142(5) . . ?
C2S C2S Cl1 110(5) 2_575 . ?
C1S C2S Cl1 161(10) 2_575 . ?
C1S C3S C2S 75(8) 2_575 2_575 ?
C1S C3S C2S 77(8) 2_575 . ?
C2S C3S C2S 74(8) 2_575 . ?
C1S C3S C4S 52(6) 2_575 . ?
C2S C3S C4S 115(7) 2_575 . ?
C2S C3S C4S 118(7) . . ?
C1S C3S Cl1 57(9) 2_575 2_575 ?
C2S C3S Cl1 69(6) 2_575 2_575 ?
C2S C3S Cl1 126(9) . 2_575 ?
C4S C3S Cl1 53(4) . 2_575 ?
C1S C4S Cl1 68(6) 2_575 2_575 ?
C1S C4S C3S 41(5) 2_575 . ?
Cl1 C4S C3S 74(4) 2_575 . ?
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 1.960(5) . ?
Cu1 O2 1.960(5) 2_776 ?
Cu1 O1 1.974(5) . ?
Cu1 O1 1.974(5) 2_776 ?
Cu1 O01 2.316(5) 2_776 ?
Cu1 O01 2.316(5) . ?
O1 C2 1.250(8) . ?
C1 F2 1.251(11) . ?
C1 F1 1.269(12) . ?
C1 F3 1.299(11) . ?
C1 C2 1.503(11) . ?
C2 C3 1.373(9) . ?
C3 C4 1.370(9) . ?
C4 O2 1.272(8) . ?
C4 C5 1.476(11) . ?
C5 F4 1.246(11) . ?
C5 F6 1.233(10) . ?
C5 F5 1.286(12) . ?
Cu2 O4 1.925(5) 2_665 ?
Cu2 O4 1.925(5) . ?
Cu2 O3 1.970(5) 2_665 ?
Cu2 O3 1.970(5) . ?
Cu2 N3 2.513(5) 2_665 ?
Cu2 N3 2.513(6) . ?
O3 C7 1.238(8) . ?
C6 F7 1.21(4) . ?
C6 F9A 1.25(5) . ?
C6 F9 1.31(3) . ?
C6 F7A 1.30(4) . ?
C6 F8 1.37(6) . ?
C6 F8A 1.32(3) . ?
C6 C7 1.549(13) . ?
F7 F7A 0.76(6) . ?
F7 F9A 1.61(7) . ?
F8 F8A 1.78(6) . ?
F9 F8A 0.57(6) . ?
C7 C8 1.392(11) . ?
C8 C9 1.396(10) . ?
C9 O4 1.269(8) . ?
C9 C10 1.519(11) . ?
C10 F10A 1.19(2) . ?
C10 F11 1.34(2) . ?
C10 F10 1.24(2) . ?
C10 F12A 1.29(3) . ?
C10 F12 1.32(2) . ?
C10 F11A 1.37(3) . ?
F10 F11A 0.60(5) . ?
F10 F12A 1.61(4) . ?
F11 F12A 0.78(3) . ?
F11 F10A 1.61(4) . ?
F12 F10A 0.65(4) . ?
O01 N1 1.289(7) . ?
N1 C07 1.342(8) . ?
N1 C01 1.507(9) . ?
C01 C03 1.505(9) . ?
C01 C04 1.528(10) . ?
C01 C02 1.546(10) . ?
C04 N2 1.503(8) . ?
C04 C05 1.519(10) . ?
C04 C06 1.557(10) . ?
N2 O02 1.262(7) . ?
N2 C07 1.355(8) . ?
C07 C08 1.410(9) . ?
C08 C010 1.391(9) . ?
C08 C09 1.399(9) . ?
C09 N3 1.304(8) . ?
N3 N4 1.365(7) . ?
N4 C010 1.329(8) . ?
N4 C041 1.459(9) . ?
C041 C042 1.453(11) . ?
C042 C043 1.612(14) . ?
C043 C044 1.396(16) . ?
Cl1 C4S 1.55(11) 2_575 ?
Cl1 C1S 1.57(11) . ?
Cl1 C3S 1.87(10) 2_575 ?
Cl1 C2S 1.91(8) . ?
C1S C3S 1.01(10) 2_575 ?
C1S C4S 1.22(11) 2_575 ?
C1S C2S 1.53(2) . ?
C1S C2S 1.63(16) 2_575 ?
C2S C3S 1.45(15) 2_575 ?
C2S C3S 1.54(2) . ?
C2S C2S 1.8(2) 2_575 ?
C2S C1S 1.63(16) 2_575 ?
C3S C1S 1.01(10) 2_575 ?
C3S C2S 1.45(15) 2_575 ?
C3S C4S 1.55(2) . ?
C3S Cl1 1.87(10) 2_575 ?
C4S C1S 1.22(11) 2_575 ?
C4S Cl1 1.55(11) 2_575 ?
