#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:47:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179394 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329128.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_4329128
loop_
_publ_author_name
'Marzio Rancan'
'Alessandro Dolmella'
'Roberta Seraglia'
'Simonetta Orlandi'
'Silvio Quici'
'Lorenzo Sorace'
'Dante Gatteschi'
'Lidia Armelao'
_publ_contact_author_address
;
CNR-ISTM, 
Dipartimento di Scienze Chimiche, 
Universita degli Studi di Padova, 
Via Marzolo 1, 35131 Padova, Italy
;
_publ_contact_author_email       marzio.rancan@unipd.it
_publ_contact_author_name        'Marzio Rancan'
_publ_contact_author_phone       '+39 0498275188'
_publ_section_title
;
 Dinuclear Cu(II) Complexes of Isomeric Bis-(3-acetylacetonate)benzene
 Ligands: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5409
_journal_page_last               5416
_journal_paper_doi               10.1021/ic3003806
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C40 H44 Cu2 N4 O6 S2, 2(Cl O4)'
_chemical_formula_sum            'C40 H44 Cl2 Cu2 N4 O14 S2'
_chemical_formula_weight         1066.93
_chemical_name_common            'compound 1'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                104.425(2)
_cell_angle_beta                 103.075(2)
_cell_angle_gamma                108.667(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0255(3)
_cell_length_b                   11.1307(3)
_cell_length_c                   12.0879(3)
_cell_measurement_reflns_used    33245
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      40.9440
_cell_measurement_theta_min      3.5725
_cell_volume                     1283.20(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
  1 omega  -73.00   30.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   60.0000 103

  2 omega  -12.00   14.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -150.0000 26

  3 omega  -23.00    3.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -53.0000  -42.0000 26

  4 omega   35.00   82.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000  179.0000  -60.0000 47

  5 omega   49.00   76.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000  179.0000  120.0000 27

  6 omega   22.00   62.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -150.0000 40

  7 omega   -4.00   21.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567   53.0000 -137.0000 25

  8 omega  -64.00  -38.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567   53.0000 -137.0000 26

  9 omega -108.00  -26.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  125.0000 -180.0000 82

 10 omega -122.00  -15.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -77.0000   90.0000 107

 11 omega   80.00  111.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567   77.0000   90.0000 31

 12 omega   15.00   42.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567   77.0000   90.0000 27

 13 omega   81.00  113.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567  125.0000   30.0000 32

 14 omega  -20.00   56.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567  -38.0000  -30.0000 76

 15 omega   38.00   84.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567  -77.0000  -60.0000 46

 16 omega   26.00  106.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567   77.0000  -60.0000 80

 17 omega   73.00  101.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567  125.0000  -30.0000 28

 18 omega  -10.00   61.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567  -38.0000  120.0000 71

 19 omega   41.00   73.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   60.0000 32

 20 omega  -30.00   36.00   1.0000    1.6500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   60.0000 66

 21 omega  -43.00  -17.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -77.0000 -120.0000 26

 22 omega  -34.00   -8.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -90.0000  113.0000 26

 23 omega  -34.00   -8.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -90.0000   41.0000 26

 24 omega  -36.00  -10.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -86.0000 -144.0000 26

 25 omega  -40.00  -10.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -86.0000  -54.0000 30

 26 omega  -28.00   10.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567   38.0000   90.0000 38

 27 omega  -99.00  -20.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -38.0000  -30.0000 79

 28 omega  -83.00  -33.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  125.0000   60.0000 50

 29 omega  -55.00   22.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567   77.0000  -60.0000 77

 30 omega  -39.00   -9.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -88.0000    0.0000 30

 31 omega -104.00  -20.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -46.0000  143.0000 84

 32 omega  -39.00   -9.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -88.0000  169.0000 30

 33 omega -122.00  -80.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -      -49.5567  -77.0000 -120.0000 42

 34 omega   15.00  115.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567   77.0000 -120.0000 100

 35 omega   73.00  112.00   1.0000   20.8200
omega____ theta____ kappa____ phi______ frames
    -       49.5567  125.0000 -120.0000 39
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0635299753
_diffrn_orient_matrix_UB_12      0.0052135256
_diffrn_orient_matrix_UB_13      0.0358854895
_diffrn_orient_matrix_UB_21      0.0343075775
_diffrn_orient_matrix_UB_22      0.0508343469
_diffrn_orient_matrix_UB_23      -0.0210544220
_diffrn_orient_matrix_UB_31      -0.0001174230
_diffrn_orient_matrix_UB_32      0.0506220301
_diffrn_orient_matrix_UB_33      0.0494445234
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65960
_diffrn_reflns_theta_full        41.18
_diffrn_reflns_theta_max         41.18
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method 'DMSO + EtOH '
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         16557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                12515
_reflns_number_total             16557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003806_si_002_3.cif
_cod_data_source_block           exp_83_s
_cod_original_cell_volume        1283.20(6)
_cod_database_code               4329128
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Cu1 Cu 0.129019(11) 0.430624(11) 0.990198(9) 0.01258(3) Uani 1 1 d .
Cl1 Cl 0.30791(3) 0.84551(3) 0.72953(3) 0.02607(5) Uani 1 1 d .
S1 S 0.38766(3) 0.34796(3) 1.08309(3) 0.02221(5) Uani 1 1 d .
O1 O 0.04486(8) 0.23688(7) 0.93342(6) 0.01712(11) Uani 1 1 d .
O3 O 0.34368(8) 0.44702(9) 1.03666(8) 0.02381(14) Uani 1 1 d .
O4 O 0.21932(15) 0.70877(14) 0.65888(14) 0.0638(4) Uani 1 1 d .
O5 O 0.42103(12) 0.84996(14) 0.82023(12) 0.0461(3) Uani 1 1 d .
O2 O 0.10915(8) 0.43434(7) 0.83092(6) 0.01804(12) Uani 1 1 d .
O7 O 0.23367(16) 0.90883(14) 0.78832(12) 0.0530(3) Uani 1 1 d .
C16 C 0.22870(9) 0.68117(9) 1.18159(8) 0.01623(14) Uani 1 1 d .
C2 C 0.02235(10) 0.15726(9) 0.82739(8) 0.01618(14) Uani 1 1 d .
N2 N 0.12908(8) 0.44838(8) 1.15805(7) 0.01480(12) Uani 1 1 d .
N1 N 0.19817(8) 0.63235(8) 1.06055(7) 0.01456(11) Uani 1 1 d .
C3 C 0.04336(10) 0.19825(9) 0.72959(7) 0.01625(14) Uani 1 1 d .
C17 C 0.29280(12) 0.81966(10) 1.24655(10) 0.02345(18) Uani 1 1 d .
H17 H 0.3135 0.8530 1.3319 0.028 Uiso 1 1 calc R
C6 C 0.01993(10) 0.09457(10) 0.61196(8) 0.01766(15) Uani 1 1 d .
C7 C -0.10027(12) 0.04540(12) 0.51513(9) 0.0245(2) Uani 1 1 d .
H7 H -0.1699 0.0758 0.5246 0.029 Uiso 1 1 calc R
C8 C -0.11991(11) -0.04786(12) 0.40442(8) 0.02329(19) Uani 1 1 d .
H8 H -0.2025 -0.0799 0.3394 0.028 Uiso 1 1 calc R
C9 C 0.41811(14) 0.24706(14) 0.96106(13) 0.0319(2) Uani 1 1 d .
H9A H 0.3318 0.1890 0.8956 0.048 Uiso 1 1 calc R
H9B H 0.4608 0.1907 0.9898 0.048 Uiso 1 1 calc R
H9C H 0.4785 0.3061 0.9307 0.048 Uiso 1 1 calc R
C1 C -0.02960(13) 0.00944(10) 0.81173(9) 0.02358(19) Uani 1 1 d .
H1A H -0.1039 -0.0424 0.7344 0.035 Uiso 1 1 calc R
H1B H -0.0628 -0.0038 0.8783 0.035 Uiso 1 1 calc R
H1C H 0.0441 -0.0218 0.8123 0.035 Uiso 1 1 calc R
C15 C 0.18829(10) 0.57692(9) 1.23693(8) 0.01630(14) Uani 1 1 d .
C5 C 0.09960(13) 0.37142(12) 0.62804(9) 0.0248(2) Uani 1 1 d .
H5A H 0.1658 0.3411 0.6013 0.037 Uiso 1 1 calc R
H5B H 0.1317 0.4698 0.6495 0.037 Uiso 1 1 calc R
H5C H 0.0119 0.3276 0.5624 0.037 Uiso 1 1 calc R
C19 C 0.29377(11) 0.85747(11) 1.06014(11) 0.02306(18) Uani 1 1 d .
H19 H 0.3149 0.9166 1.0161 0.028 Uiso 1 1 calc R
O6 O 0.35588(13) 0.9093(2) 0.64886(16) 0.0669(5) Uani 1 1 d .
C18 C 0.32596(12) 0.90827(11) 1.18449(11) 0.0256(2) Uani 1 1 d .
H18 H 0.3704 1.0030 1.2272 0.031 Uiso 1 1 calc R
C4 C 0.08340(10) 0.33423(10) 0.73694(8) 0.01674(14) Uani 1 1 d .
C14 C 0.20613(13) 0.60502(11) 1.35951(9) 0.02429(19) Uani 1 1 d .
H14 H 0.2495 0.6957 1.4145 0.029 Uiso 1 1 calc R
C12 C 0.09649(14) 0.36680(12) 1.31820(10) 0.0265(2) Uani 1 1 d .
H12 H 0.0627 0.2928 1.3443 0.032 Uiso 1 1 calc R
C20 C 0.23004(10) 0.71856(10) 1.00100(9) 0.01836(15) Uani 1 1 d .
H20 H 0.2082 0.6832 0.9156 0.022 Uiso 1 1 calc R
C13 C 0.15962(15) 0.49865(13) 1.40034(10) 0.0302(2) Uani 1 1 d .
H13 H 0.1708 0.5158 1.4838 0.036 Uiso 1 1 calc R
C10 C 0.55935(13) 0.44455(14) 1.17906(12) 0.0312(2) Uani 1 1 d .
H10A H 0.5996 0.3841 1.2027 0.047 Uiso 1 1 calc R
H10B H 0.5623 0.5104 1.2517 0.047 Uiso 1 1 calc R
H10C H 0.6107 0.4924 1.1357 0.047 Uiso 1 1 calc R
C11 C 0.08394(11) 0.34559(10) 1.19763(8) 0.01892(15) Uani 1 1 d .
H11 H 0.0421 0.2556 1.1412 0.023 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'
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'
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'
S S 0.1246 0.1234 '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
O1 Cu1 O3 96.27(3) .
O1 Cu1 N2 93.16(3) .
O1 Cu1 N1 172.28(3) .
O2 Cu1 O1 92.66(3) .
O2 Cu1 O3 96.34(3) .
O2 Cu1 N2 168.99(3) .
O2 Cu1 N1 91.83(3) .
N2 Cu1 O3 92.30(3) .
N2 Cu1 N1 81.42(3) .
N1 Cu1 O3 89.47(3) .
O4 Cl1 O5 109.90(10) .
O4 Cl1 O7 108.30(9) .
O4 Cl1 O6 107.52(11) .
O7 Cl1 O5 109.05(8) .
O7 Cl1 O6 112.19(10) .
O6 Cl1 O5 109.84(7) .
O3 S1 C9 105.82(6) .
O3 S1 C10 104.73(6) .
C10 S1 C9 98.23(7) .
C2 O1 Cu1 125.89(6) .
S1 O3 Cu1 122.74(5) .
C4 O2 Cu1 125.96(6) .
N1 C16 C17 121.26(9) .
N1 C16 C15 114.64(8) .
C17 C16 C15 124.09(8) .
O1 C2 C3 125.24(9) .
O1 C2 C1 114.74(8) .
C3 C2 C1 120.02(8) .
C15 N2 Cu1 114.33(6) .
C11 N2 Cu1 125.74(6) .
C11 N2 C15 119.80(8) .
C16 N1 Cu1 113.99(6) .
C20 N1 Cu1 125.98(6) .
C20 N1 C16 119.53(8) .
C2 C3 C6 119.67(8) .
C4 C3 C2 122.32(8) .
C4 C3 C6 117.99(8) .
C18 C17 C16 118.93(10) .
C7 C6 C3 121.10(8) .
C8 C6 C3 120.62(8) 2_556
C8 C6 C7 118.26(8) 2_556
C6 C7 C8 120.93(9) .
C6 C8 C7 120.81(9) 2_556
N2 C15 C16 114.66(7) .
N2 C15 C14 121.13(9) .
C14 C15 C16 124.21(9) .
C18 C19 C20 118.66(10) .
C19 C18 C17 119.49(10) .
O2 C4 C3 125.54(8) .
O2 C4 C5 114.50(9) .
C3 C4 C5 119.97(8) .
C13 C14 C15 119.00(9) .
C11 C12 C13 118.59(10) .
N1 C20 C19 122.12(9) .
C14 C13 C12 119.51(9) .
N2 C11 C12 121.95(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9173(7) .
Cu1 O3 2.2409(8) .
Cu1 O2 1.9003(7) .
Cu1 N2 1.9888(7) .
Cu1 N1 2.0014(8) .
Cl1 O4 1.4225(12) .
Cl1 O5 1.4405(11) .
Cl1 O7 1.4334(13) .
Cl1 O6 1.4393(13) .
S1 O3 1.5143(8) .
S1 C9 1.7861(14) .
S1 C10 1.7797(13) .
O1 C2 1.2803(10) .
O2 C4 1.2782(11) .
C16 N1 1.3466(12) .
C16 C17 1.3931(14) .
C16 C15 1.4775(14) .
C2 C3 1.4088(13) .
C2 C1 1.5044(14) .
N2 C15 1.3502(12) .
N2 C11 1.3422(13) .
N1 C20 1.3435(12) .
C3 C6 1.4986(12) .
C3 C4 1.4076(14) .
C17 C18 1.3897(17) .
C6 C7 1.3930(14) .
C6 C8 1.3924(14) 2_556
C7 C8 1.3959(13) .
C8 C6 1.3924(14) 2_556
C15 C14 1.3892(13) .
C5 C4 1.5055(13) .
C19 C18 1.3827(17) .
C19 C20 1.3863(15) .
C14 C13 1.3876(17) .
C12 C13 1.3899(17) .
C12 C11 1.3840(14) .
