#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306204.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_4306204
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                100.038(5)
_cell_angle_beta                 112.164(4)
_cell_angle_gamma                94.671(4)
_cell_formula_units_Z            2
_cell_length_a                   10.512(4)
_cell_length_b                   13.186(4)
_cell_length_c                   13.521(4)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.44
_cell_volume                     1686.7(10)
_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      30(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0580
_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            13955
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.095
_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   0.648
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          2.729
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1189P)²+8.9287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                5977
_reflns_number_total             6908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_04.cif
_cod_data_source_block           Bu_cl030
_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               4306204
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 1.0000 0.5000 0.01220(14) Uani 1 2 d S . .
O1 O 0.1104(2) 0.91093(15) 0.44253(16) 0.0146(4) Uani 1 1 d . . .
C1 C 0.2611(3) 0.8591(2) 0.3583(2) 0.0157(6) Uani 1 1 d . . .
F1 F 0.16349(19) 0.82584(14) 0.25491(14) 0.0225(4) Uani 1 1 d . . .
F2 F 0.27855(19) 0.77563(13) 0.40413(15) 0.0218(4) Uani 1 1 d . . .
F3 F 0.38180(18) 0.89112(13) 0.35065(15) 0.0197(4) Uani 1 1 d . . .
C2 C 0.2127(3) 0.9453(2) 0.4227(2) 0.0128(5) Uani 1 1 d . . .
C3 C 0.2814(3) 1.0482(2) 0.4493(2) 0.0148(5) Uani 1 1 d . . .
H3A H 0.357(3) 1.059(2) 0.431(2) 0.000(6) Uiso 1 1 d . . .
C4 C 0.2357(3) 1.1308(2) 0.5023(2) 0.0132(5) Uani 1 1 d . . .
C5 C 0.3162(3) 1.2434(2) 0.5282(2) 0.0145(5) Uani 1 1 d . . .
F4 F 0.41861(18) 1.24740(13) 0.49179(14) 0.0184(4) Uani 1 1 d . . .
F5 F 0.381(3) 1.2768(18) 0.6460(17) 0.009(2) Uani 0.50 1 d P . .
F6 F 0.22805(18) 1.30686(13) 0.48216(15) 0.0195(4) Uani 1 1 d . . .
F5A F 0.366(3) 1.2876(19) 0.6288(18) 0.014(3) Uani 0.50 1 d P . .
O2 O 0.1364(2) 1.12717(15) 0.53271(16) 0.0145(4) Uani 1 1 d . . .
Cu2 Cu -0.5000 0.5000 0.0000 0.01246(14) Uani 1 2 d S . .
O3 O -0.6632(2) 0.56813(15) -0.01152(16) 0.0141(4) Uani 1 1 d . . .
C6 C -0.8403(3) 0.6399(2) 0.0310(2) 0.0147(6) Uani 1 1 d . . .
F7 F -0.92650(18) 0.60814(14) -0.07621(14) 0.0208(4) Uani 1 1 d . . .
F8 F -0.796(2) 0.7461(17) 0.043(3) 0.014(3) Uani 0.50 1 d P . .
F9 F -0.91784(18) 0.62849(13) 0.08971(15) 0.0195(4) Uani 1 1 d . . .
F8A F -0.792(2) 0.7394(18) 0.057(3) 0.017(4) Uani 0.50 1 d P . .
C7 C -0.7162(3) 0.5786(2) 0.0595(2) 0.0143(5) Uani 1 1 d . . .
C8 C -0.6748(3) 0.5445(2) 0.1576(3) 0.0183(6) Uani 1 1 d . . .
H8A H -0.719(3) 0.562(3) 0.203(3) 0.011(8) Uiso 1 1 d . . .
C9 C -0.5644(3) 0.4868(2) 0.1887(2) 0.0164(6) Uani 1 1 d . . .
C10 C -0.5320(3) 0.4502(2) 0.2982(3) 0.0205(6) Uani 1 1 d . . .
F10 F -0.5474(2) 0.52248(15) 0.37501(15) 0.0247(4) Uani 1 1 d . . .
F11 F -0.6204(2) 0.36221(15) 0.28096(17) 0.0312(5) Uani 1 1 d . . .
F12 F -0.4026(15) 0.4188(13) 0.3410(15) 0.0154(18) Uani 0.50 1 d P . .
F12A F -0.402(2) 0.4414(13) 0.3378(18) 0.033(4) Uani 0.50 1 d P . .
O4 O -0.4912(2) 0.45656(15) 0.13667(17) 0.0154(4) Uani 1 1 d . . .
O01 O -0.0875(2) 1.02649(15) 0.31792(16) 0.0148(4) Uani 1 1 d . . .
N1 N -0.2175(2) 1.03674(18) 0.2658(2) 0.0138(5) Uani 1 1 d . . .
C01 C -0.2609(3) 1.1417(2) 0.2506(2) 0.0143(5) Uani 1 1 d . . .
C02 C -0.2194(3) 1.1702(2) 0.1591(3) 0.0178(6) Uani 1 1 d . . .
H02A H -0.120(4) 1.172(3) 0.176(3) 0.018(9) Uiso 1 1 d . . .
H02B H -0.247(3) 1.236(3) 0.147(3) 0.009(8) Uiso 1 1 d . . .
H02C H -0.267(4) 1.121(3) 0.091(3) 0.024(9) Uiso 1 1 d . . .
C03 C -0.1851(3) 1.2246(2) 0.3581(3) 0.0173(6) Uani 1 1 d . . .
H03A H -0.092(4) 1.235(3) 0.374(3) 0.021(9) Uiso 1 1 d . . .
H03B H -0.200(4) 1.203(3) 0.419(3) 0.029(10) Uiso 1 1 d . . .
H03C H -0.227(4) 1.290(3) 0.348(3) 0.024(9) Uiso 1 1 d . . .
C04 C -0.4224(3) 1.1129(2) 0.2143(2) 0.0158(6) Uani 1 1 d . . .
C05 C -0.5115(3) 1.1673(2) 0.1273(3) 0.0186(6) Uani 1 1 d . . .
H05A H -0.608(4) 1.148(3) 0.116(3) 0.012(8) Uiso 1 1 d . . .
H05B H -0.498(4) 1.144(3) 0.060(3) 0.023(9) Uiso 1 1 d . . .
H05D H -0.480(4) 1.242(3) 0.152(3) 0.030(10) Uiso 1 1 d . . .
C06 C -0.4671(3) 1.1223(2) 0.3115(3) 0.0177(6) Uani 1 1 d . . .
H06A H -0.568(4) 1.092(3) 0.286(3) 0.019(9) Uiso 1 1 d . . .
H06B H -0.453(4) 1.193(3) 0.350(3) 0.019(9) Uiso 1 1 d . . .
H06C H -0.417(4) 1.094(3) 0.369(3) 0.026(10) Uiso 1 1 d . . .
N2 N -0.4435(3) 0.99682(18) 0.1658(2) 0.0145(5) Uani 1 1 d . . .
O02 O -0.5647(2) 0.94325(16) 0.10582(17) 0.0177(4) Uani 1 1 d . . .
C07 C -0.3230(3) 0.9570(2) 0.2050(2) 0.0135(5) Uani 1 1 d . . .
C08 C -0.3099(3) 0.8471(2) 0.1851(2) 0.0139(5) Uani 1 1 d . . .
C09 C -0.4151(3) 0.7591(2) 0.1223(2) 0.0145(5) Uani 1 1 d . . .
H09A H -0.517(3) 0.758(3) 0.083(3) 0.010(8) Uiso 1 1 d . . .
N3 N -0.3611(3) 0.67018(18) 0.1222(2) 0.0150(5) Uani 1 1 d . . .
N4 N -0.2205(2) 0.70063(18) 0.1851(2) 0.0147(5) Uani 1 1 d . . .
C041 C -0.1271(3) 0.6231(2) 0.2151(2) 0.0151(6) Uani 1 1 d . . .
H04A H -0.037(4) 0.653(3) 0.228(3) 0.012(8) Uiso 1 1 d . . .
H04B H -0.159(3) 0.568(3) 0.155(3) 0.010(8) Uiso 1 1 d . . .
C042 C -0.1282(3) 0.5870(2) 0.3168(3) 0.0192(6) Uani 1 1 d . . .
H04C H -0.225(5) 0.567(3) 0.307(4) 0.037(11) Uiso 1 1 d . . .
H04D H -0.086(3) 0.646(3) 0.382(3) 0.014(8) Uiso 1 1 d . . .
C043 C -0.0452(3) 0.4958(2) 0.3404(3) 0.0203(6) Uani 1 1 d . . .
H04E H -0.057(4) 0.474(3) 0.402(3) 0.017(8) Uiso 1 1 d . . .
H04F H -0.086(4) 0.437(3) 0.276(3) 0.015(8) Uiso 1 1 d . . .
C044 C 0.1104(4) 0.5250(3) 0.3692(3) 0.0275(7) Uani 1 1 d . . .
H04G H 0.159(5) 0.465(4) 0.382(4) 0.039(12) Uiso 1 1 d . . .
H04H H 0.145(5) 0.591(4) 0.438(4) 0.056(15) Uiso 1 1 d . . .
H04I H 0.127(4) 0.541(4) 0.310(4) 0.038(12) Uiso 1 1 d . . .
C010 C -0.1864(3) 0.8051(2) 0.2238(2) 0.0141(5) Uani 1 1 d . . .
H01A H -0.0961 0.8429 0.2686 0.022(9) Uiso 1 1 calc R . .
Cl1S Cl -0.83530(15) 0.17780(11) 0.21770(12) 0.0207(3) Uani 0.50 1 d P . .
C1S C -0.8880(6) 0.0614(5) 0.1549(4) 0.0596(16) Uani 1 1 d . . .
H1E H -0.8079 0.0234 0.1668 0.044(12) Uiso 1 1 calc R . .
H2F H -0.9509 0.0279 0.1832 0.056(15) Uiso 1 1 calc R . .
C2S C -0.9666(6) 0.0553(4) 0.0310(4) 0.0581(15) Uani 1 1 d . . .
H3E H -1.0394 0.1004 0.0201 0.060(15) Uiso 1 1 calc R . .
H4F H -0.9007 0.0818 0.0014 0.063(16) Uiso 1 1 calc R . .
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 179.999(1) . 2_576 ?
O1 Cu1 O2 91.83(8) . . ?
O1 Cu1 O2 88.17(8) 2_576 . ?
O1 Cu1 O2 88.17(8) . 2_576 ?
O1 Cu1 O2 91.83(8) 2_576 2_576 ?
O2 Cu1 O2 180.0 . 2_576 ?
O1 Cu1 O01 81.88(8) . . ?
O1 Cu1 O01 98.12(8) 2_576 . ?
O2 Cu1 O01 84.66(7) . . ?
O2 Cu1 O01 95.35(7) 2_576 . ?
O1 Cu1 O01 98.12(8) . 2_576 ?
O1 Cu1 O01 81.88(8) 2_576 2_576 ?
O2 Cu1 O01 95.35(7) . 2_576 ?
O2 Cu1 O01 84.65(7) 2_576 2_576 ?
O01 Cu1 O01 180.00(13) . 2_576 ?
C2 O1 Cu1 124.50(18) . . ?
F2 C1 F3 107.4(2) . . ?
F2 C1 F1 107.3(2) . . ?
F3 C1 F1 107.1(2) . . ?
F2 C1 C2 111.5(2) . . ?
F3 C1 C2 113.5(2) . . ?
F1 C1 C2 109.7(2) . . ?
O1 C2 C3 128.6(3) . . ?
O1 C2 C1 113.0(2) . . ?
C3 C2 C1 118.4(2) . . ?
C2 C3 C4 120.6(3) . . ?
O2 C4 C3 129.0(3) . . ?
O2 C4 C5 113.3(2) . . ?
C3 C4 C5 117.7(2) . . ?
F5A C5 F4 108.8(14) . . ?
F5A C5 F6 102.6(10) . . ?
F4 C5 F6 107.9(2) . . ?
F5A C5 F5 9.9(17) . . ?
F4 C5 F5 107.1(12) . . ?
F6 C5 F5 112.1(9) . . ?
F5A C5 C4 113.6(12) . . ?
F4 C5 C4 113.1(2) . . ?
F6 C5 C4 110.2(2) . . ?
F5 C5 C4 106.5(10) . . ?
C4 O2 Cu1 124.43(18) . . ?
O3 Cu2 O3 180.0 . 2_465 ?
O3 Cu2 O4 92.20(8) . . ?
O3 Cu2 O4 87.80(8) 2_465 . ?
O3 Cu2 O4 87.80(8) . 2_465 ?
O3 Cu2 O4 92.20(8) 2_465 2_465 ?
O4 Cu2 O4 179.999(1) . 2_465 ?
O3 Cu2 N3 85.12(8) . . ?
O3 Cu2 N3 94.88(8) 2_465 . ?
O4 Cu2 N3 86.31(8) . . ?
O4 Cu2 N3 93.69(8) 2_465 . ?
C7 O3 Cu2 124.86(19) . . ?
F8A C6 F9 105.0(12) . . ?
F8A C6 F7 111.7(15) . . ?
F9 C6 F7 107.2(2) . . ?
F8A C6 F8 8(3) . . ?
F9 C6 F8 109.9(11) . . ?
F7 C6 F8 103.6(13) . . ?
F8A C6 C7 108.7(10) . . ?
F9 C6 C7 113.2(2) . . ?
F7 C6 C7 110.9(2) . . ?
F8 C6 C7 111.5(10) . . ?
O3 C7 C8 128.5(3) . . ?
O3 C7 C6 113.4(2) . . ?
C8 C7 C6 118.1(3) . . ?
C7 C8 C9 121.6(3) . . ?
O4 C9 C8 128.2(3) . . ?
O4 C9 C10 115.2(3) . . ?
C8 C9 C10 116.5(3) . . ?
F12A C10 F10 105.2(10) . . ?
F12A C10 F11 114.7(8) . . ?
F10 C10 F11 107.3(2) . . ?
F12A C10 F12 12.5(13) . . ?
F10 C10 F12 110.0(8) . . ?
F11 C10 F12 102.2(7) . . ?
F12A C10 C9 107.7(10) . . ?
F10 C10 C9 112.0(2) . . ?
F11 C10 C9 110.0(3) . . ?
F12 C10 C9 114.7(8) . . ?
C9 O4 Cu2 123.97(19) . . ?
N1 O01 Cu1 122.45(16) . . ?
O01 N1 C07 125.1(2) . . ?
O01 N1 C01 122.3(2) . . ?
C07 N1 C01 111.8(2) . . ?
N1 C01 C03 110.1(2) . . ?
N1 C01 C02 106.7(2) . . ?
C03 C01 C02 110.3(2) . . ?
N1 C01 C04 100.0(2) . . ?
C03 C01 C04 115.4(2) . . ?
C02 C01 C04 113.5(2) . . ?
N2 C04 C05 109.7(2) . . ?
N2 C04 C06 106.0(2) . . ?
C05 C04 C06 111.4(2) . . ?
N2 C04 C01 100.3(2) . . ?
C05 C04 C01 115.1(2) . . ?
C06 C04 C01 113.3(2) . . ?
O02 N2 C07 125.6(2) . . ?
O02 N2 C04 122.3(2) . . ?
C07 N2 C04 111.6(2) . . ?
N1 C07 N2 108.7(2) . . ?
N1 C07 C08 125.6(3) . . ?
N2 C07 C08 125.7(2) . . ?
C010 C08 C09 104.7(2) . . ?
C010 C08 C07 126.3(3) . . ?
C09 C08 C07 129.0(3) . . ?
N3 C09 C08 111.1(2) . . ?
C09 N3 N4 105.1(2) . . ?
C09 N3 Cu2 122.06(19) . . ?
N4 N3 Cu2 131.95(17) . . ?
C010 N4 N3 112.1(2) . . ?
C010 N4 C041 126.2(2) . . ?
N3 N4 C041 121.3(2) . . ?
N4 C041 C042 111.9(2) . . ?
C041 C042 C043 112.2(3) . . ?
C044 C043 C042 113.8(3) . . ?
N4 C010 C08 107.0(2) . . ?
C2S C1S Cl1S 109.9(4) . . ?
C2S C2S C1S 111.4(5) 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 O1 1.978(2) . ?
Cu1 O1 1.978(2) 2_576 ?
Cu1 O2 1.984(2) . ?
Cu1 O2 1.984(2) 2_576 ?
Cu1 O01 2.382(2) . ?
Cu1 O01 2.382(2) 2_576 ?
O1 C2 1.270(3) . ?
C1 F2 1.346(3) . ?
C1 F3 1.352(3) . ?
C1 F1 1.353(3) . ?
C1 C2 1.547(4) . ?
C2 C3 1.403(4) . ?
C3 C4 1.415(4) . ?
C4 O2 1.258(3) . ?
C4 C5 1.560(4) . ?
C5 F5A 1.27(2) . ?
C5 F4 1.343(3) . ?
C5 F6 1.349(3) . ?
C5 F5 1.44(2) . ?
Cu2 O3 1.968(2) . ?
Cu2 O3 1.968(2) 2_465 ?
Cu2 O4 2.000(2) . ?
Cu2 O4 2.000(2) 2_465 ?
Cu2 N3 2.500(2) . ?
O3 C7 1.274(3) . ?
C6 F8A 1.31(2) . ?
C6 F9 1.351(3) . ?
C6 F7 1.354(3) . ?
C6 F8 1.40(2) . ?
C6 C7 1.550(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.411(4) . ?
C9 O4 1.267(4) . ?
C9 C10 1.560(4) . ?
C10 F12A 1.29(2) . ?
C10 F10 1.349(4) . ?
C10 F11 1.353(4) . ?
C10 F12 1.392(15) . ?
O01 N1 1.311(3) . ?
N1 C07 1.354(4) . ?
N1 C01 1.516(3) . ?
C01 C03 1.541(4) . ?
C01 C02 1.549(4) . ?
C01 C04 1.571(4) . ?
C04 N2 1.518(3) . ?
C04 C05 1.532(4) . ?
C04 C06 1.544(4) . ?
N2 O02 1.286(3) . ?
N2 C07 1.364(4) . ?
C07 C08 1.455(4) . ?
C08 C010 1.404(4) . ?
C08 C09 1.424(4) . ?
C09 N3 1.344(4) . ?
N3 N4 1.381(3) . ?
N4 C010 1.351(4) . ?
N4 C041 1.477(4) . ?
C041 C042 1.534(4) . ?
C042 C043 1.550(4) . ?
C043 C044 1.529(5) . ?
Cl1S C1S 1.561(6) . ?
C1S C2S 1.547(6) . ?
C2S C2S 1.512(12) 2_355 ?
