#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325596.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_4325596
loop_
_publ_author_name
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
_publ_section_title
;
 Relationship between the Thermally Induced Reorientations of Aromatic
 Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the
 Character of the Magnetic Anomaly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6597
_journal_page_last               6609
_journal_paper_doi               10.1021/ic200444e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C27 H28 Cu F12 N4 O6'
_chemical_formula_weight         796.07
_chemical_name_systematic
; 
 ? 
;
_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                100.304(2)
_cell_angle_beta                 102.480(2)
_cell_angle_gamma                102.098(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6163(4)
_cell_length_b                   12.9234(5)
_cell_length_c                   14.1191(6)
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     1628.31(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27472
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_correction_T_min  0.3594
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       bulk
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5271
_reflns_number_total             7935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_01.cif
_cod_data_source_block           phh100
_cod_database_code               4325596
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
Cu1 Cu 0.5000 -0.5000 0.5000 0.02040(11) Uani 1 2 d S
O1 O 0.65131(16) -0.35982(11) 0.53345(11) 0.0232(4) Uani 1 1 d .
C1 C 0.8548(3) -0.22703(19) 0.53002(19) 0.0283(6) Uani 1 1 d .
F1 F 0.76895(15) -0.15955(11) 0.51546(12) 0.0459(4) Uani 1 1 d .
F2 F 0.92606(16) -0.19864(11) 0.62680(11) 0.0416(4) Uani 1 1 d .
F3 F 0.95529(16) -0.20777(11) 0.47913(11) 0.0411(4) Uani 1 1 d .
C2 C 0.7639(2) -0.34538(17) 0.50126(17) 0.0222(5) Uani 1 1 d .
C3 C 0.8140(2) -0.42334(18) 0.44635(17) 0.0254(5) Uani 1 1 d .
H3A H 0.8954 -0.4014 0.4223 0.030 Uiso 1 1 calc R
C4 C 0.7443(2) -0.53368(18) 0.42670(17) 0.0231(5) Uani 1 1 d .
C5 C 0.8033(3) -0.61540(19) 0.3654(2) 0.0312(6) Uani 1 1 d .
F4 F 0.9279(18) -0.5706(12) 0.3510(10) 0.063(4) Uani 0.50 1 d P
F5 F 0.805(2) -0.693(2) 0.409(2) 0.042(3) Uani 0.50 1 d P
F6 F 0.7034(15) -0.6600(9) 0.2747(9) 0.042(3) Uani 0.50 1 d P
F4A F 0.9390(15) -0.5744(10) 0.3516(6) 0.030(2) Uani 0.50 1 d P
F5A F 0.834(2) -0.700(2) 0.412(2) 0.032(2) Uani 0.50 1 d P
F6A F 0.7139(15) -0.6602(11) 0.2777(10) 0.054(4) Uani 0.50 1 d P
O2 O 0.63302(16) -0.57857(11) 0.45252(11) 0.0235(4) Uani 1 1 d .
Cu2 Cu 1.0000 0.0000 1.0000 0.01923(11) Uani 1 2 d S
O3 O 0.83198(16) 0.06430(11) 0.99596(11) 0.0207(3) Uani 1 1 d .
C6 C 0.6541(3) 0.13942(18) 1.04841(18) 0.0249(5) Uani 1 1 d .
F7 F 0.57879(15) 0.12040(12) 0.95340(11) 0.0378(4) Uani 1 1 d .
F8 F 0.55644(16) 0.12568(12) 1.10210(12) 0.0422(4) Uani 1 1 d .
F9 F 0.72743(15) 0.24357(10) 1.07561(11) 0.0346(4) Uani 1 1 d .
C7 C 0.7614(2) 0.06710(16) 1.06120(17) 0.0199(5) Uani 1 1 d .
C8 C 0.7724(2) 0.01646(17) 1.13988(17) 0.0245(5) Uani 1 1 d .
H8A H 0.7150 0.0274 1.1841 0.029 Uiso 1 1 calc R
C9 C 0.8675(2) -0.05071(16) 1.15458(17) 0.0214(5) Uani 1 1 d .
C10 C 0.8682(3) -0.1098(2) 1.2397(2) 0.0301(6) Uani 1 1 d .
F10 F 1.012(2) -0.0883(15) 1.3064(13) 0.041(3) Uani 0.50 1 d P
F11 F 0.827(2) -0.2175(17) 1.2064(16) 0.042(4) Uani 0.50 1 d P
F12 F 0.787(2) -0.0794(17) 1.2959(18) 0.067(5) Uani 0.50 1 d P
F10A F 0.761(2) -0.0995(16) 1.2874(18) 0.040(2) Uani 0.50 1 d P
F11A F 0.842(2) -0.2158(16) 1.2031(17) 0.045(4) Uani 0.50 1 d P
F12A F 0.991(2) -0.0755(14) 1.2996(14) 0.046(4) Uani 0.50 1 d P
O4 O 0.95689(16) -0.07154(11) 1.10606(11) 0.0212(3) Uani 1 1 d .
O01 O 0.54225(17) -0.51646(12) 0.66511(11) 0.0249(4) Uani 1 1 d .
N1 N 0.6556(2) -0.53519(13) 0.72200(13) 0.0191(4) Uani 1 1 d .
C01 C 0.6585(2) -0.64856(16) 0.73282(16) 0.0213(5) Uani 1 1 d .
C02 C 0.5522(3) -0.67861(18) 0.79513(19) 0.0296(6) Uani 1 1 d .
H02A H 0.4527 -0.6927 0.7554 0.044 Uiso 1 1 calc R
H02B H 0.5705 -0.6195 0.8520 0.044 Uiso 1 1 calc R
H02C H 0.5663 -0.7426 0.8173 0.044 Uiso 1 1 calc R
C03 C 0.6086(3) -0.72627(17) 0.63106(18) 0.0294(6) Uani 1 1 d .
H03A H 0.6792 -0.7084 0.5939 0.044 Uiso 1 1 calc R
H03B H 0.5143 -0.7203 0.5960 0.044 Uiso 1 1 calc R
H03C H 0.6006 -0.7994 0.6387 0.044 Uiso 1 1 calc R
C04 C 0.8240(3) -0.62884(17) 0.78759(17) 0.0235(5) Uani 1 1 d .
C05 C 0.9218(3) -0.64338(19) 0.71694(19) 0.0333(6) Uani 1 1 d .
H05A H 1.0221 -0.6297 0.7551 0.050 Uiso 1 1 calc R
H05B H 0.9154 -0.5931 0.6747 0.050 Uiso 1 1 calc R
H05C H 0.8895 -0.7165 0.6766 0.050 Uiso 1 1 calc R
C06 C 0.8551(3) -0.68935(19) 0.86929(19) 0.0343(6) Uani 1 1 d .
H06A H 0.7881 -0.6830 0.9102 0.051 Uiso 1 1 calc R
H06B H 0.9546 -0.6585 0.9096 0.051 Uiso 1 1 calc R
H06C H 0.8423 -0.7648 0.8397 0.051 Uiso 1 1 calc R
N2 N 0.8639(2) -0.50843(14) 0.83382(14) 0.0241(4) Uani 1 1 d .
O02 O 0.98709(18) -0.45920(12) 0.89705(13) 0.0340(4) Uani 1 1 d .
C07 C 0.7658(2) -0.45964(16) 0.78744(16) 0.0191(5) Uani 1 1 d .
C08 C 0.7816(2) -0.34369(16) 0.80734(16) 0.0189(5) Uani 1 1 d .
C09 C 0.8914(3) -0.26102(17) 0.87963(17) 0.0235(5) Uani 1 1 d .
H09A H 0.9700 -0.2725 0.9243 0.028 Uiso 1 1 calc R
N3 N 0.8674(2) -0.16381(13) 0.87534(14) 0.0221(4) Uani 1 1 d .
N4 N 0.7441(2) -0.18364(13) 0.80061(14) 0.0206(4) Uani 1 1 d .
C041 C 0.6973(3) -0.09129(17) 0.76885(18) 0.0251(5) Uani 1 1 d .
H04A H 0.7733 -0.0517 0.7438 0.030 Uiso 1 1 calc R
H04Z H 0.6881 -0.0423 0.8265 0.030 Uiso 1 1 calc R
C042 C 0.5531(3) -0.12386(17) 0.68929(17) 0.0242(5) Uani 1 1 d .
H04B H 0.4755 -0.1617 0.7141 0.029 Uiso 1 1 calc R
H04C H 0.5607 -0.1730 0.6312 0.029 Uiso 1 1 calc R
C043 C 0.5146(3) -0.02349(18) 0.65990(18) 0.0273(6) Uani 1 1 d .
H04D H 0.5079 0.0253 0.7186 0.033 Uiso 1 1 calc R
H04E H 0.5936 0.0144 0.6362 0.033 Uiso 1 1 calc R
C044 C 0.3707(3) -0.0501(2) 0.57951(18) 0.0389(7) Uani 1 1 d .
H04F H 0.3496 0.0162 0.5665 0.058 Uiso 1 1 calc R
H04G H 0.2923 -0.0894 0.6017 0.058 Uiso 1 1 calc R
H04H H 0.3790 -0.0940 0.5195 0.058 Uiso 1 1 calc R
C010 C 0.6883(2) -0.28983(16) 0.75824(16) 0.0195(5) Uani 1 1 d .
H01A H 0.6036 -0.3215 0.7061 0.023 Uiso 1 1 calc R
C1S C 0.3641(3) 0.4331(2) 0.99148(19) 0.0341(6) Uani 1 1 d .
H1SA H 0.2725 0.3874 0.9856 0.041 Uiso 1 1 calc R
C2S C 0.4889(3) 0.4187(2) 1.05106(19) 0.0348(6) Uani 1 1 d .
H2SA H 0.4810 0.3638 1.0857 0.042 Uiso 1 1 calc R
C3S C 0.6260(3) 0.4853(2) 1.05957(19) 0.0358(6) Uani 1 1 d .
H3SA H 0.7104 0.4752 1.0993 0.043 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'
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
O2 Cu1 O2 179.999(2) . 2_646
O2 Cu1 O1 88.70(6) . 2_646
O2 Cu1 O1 91.30(6) 2_646 2_646
O2 Cu1 O1 91.30(6) . .
O2 Cu1 O1 88.70(6) 2_646 .
O1 Cu1 O1 179.998(1) 2_646 .
O2 Cu1 O01 101.06(6) . .
O2 Cu1 O01 78.94(6) 2_646 .
O1 Cu1 O01 86.34(6) 2_646 .
O1 Cu1 O01 93.66(6) . .
O2 Cu1 O01 78.94(6) . 2_646
O2 Cu1 O01 101.06(6) 2_646 2_646
O1 Cu1 O01 93.66(6) 2_646 2_646
O1 Cu1 O01 86.34(6) . 2_646
O01 Cu1 O01 180.0 . 2_646
C2 O1 Cu1 124.21(14) . .
F3 C1 F2 107.39(19) . .
F3 C1 F1 107.38(19) . .
F2 C1 F1 106.78(19) . .
F3 C1 C2 113.39(19) . .
F2 C1 C2 110.36(19) . .
F1 C1 C2 111.24(19) . .
O1 C2 C3 127.8(2) . .
O1 C2 C1 113.63(19) . .
C3 C2 C1 118.6(2) . .
C2 C3 C4 121.1(2) . .
O2 C4 C3 128.5(2) . .
O2 C4 C5 112.69(19) . .
C3 C4 C5 118.8(2) . .
F5 C5 F4 115.2(11) . .
F5 C5 F6A 104.7(15) . .
F4 C5 F6A 106.4(8) . .
F5 C5 F6 105.5(15) . .
F4 C5 F6 108.5(8) . .
F6A C5 F6 3.2(12) . .
F5 C5 F4A 111.1(11) . .
F4 C5 F4A 4.2(13) . .
F6A C5 F4A 107.1(7) . .
F6 C5 F4A 109.4(6) . .
F5 C5 F5A 11.4(16) . .
F4 C5 F5A 103.8(11) . .
F6A C5 F5A 107.9(13) . .
F6 C5 F5A 109.3(13) . .
F4A C5 F5A 99.7(10) . .
F5 C5 C4 106.3(12) . .
F4 C5 C4 112.1(7) . .
F6A C5 C4 112.1(7) . .
F6 C5 C4 108.9(6) . .
F4A C5 C4 115.2(5) . .
F5A C5 C4 113.9(10) . .
C4 O2 Cu1 123.42(14) . .
O3 Cu2 O3 179.998(2) 2_757 .
O3 Cu2 O4 87.94(6) 2_757 .
O3 Cu2 O4 92.06(6) . .
O3 Cu2 O4 92.06(6) 2_757 2_757
O3 Cu2 O4 87.93(6) . 2_757
O4 Cu2 O4 180.0 . 2_757
O3 Cu2 N3 84.10(6) 2_757 .
O3 Cu2 N3 95.90(6) . .
O4 Cu2 N3 90.61(6) . .
O4 Cu2 N3 89.39(6) 2_757 .
O3 Cu2 N3 95.90(6) 2_757 2_757
O3 Cu2 N3 84.10(6) . 2_757
O4 Cu2 N3 89.39(6) . 2_757
O4 Cu2 N3 90.61(6) 2_757 2_757
N3 Cu2 N3 180.0 . 2_757
C7 O3 Cu2 124.09(14) . .
F7 C6 F9 106.86(18) . .
F7 C6 F8 107.46(19) . .
F9 C6 F8 107.38(18) . .
F7 C6 C7 111.15(18) . .
F9 C6 C7 110.29(18) . .
F8 C6 C7 113.40(18) . .
O3 C7 C8 128.3(2) . .
O3 C7 C6 112.40(19) . .
C8 C7 C6 119.3(2) . .
C7 C8 C9 121.7(2) . .
O4 C9 C8 128.4(2) . .
O4 C9 C10 112.38(19) . .
C8 C9 C10 119.2(2) . .
F12A C10 F12 100.3(13) . .
F12A C10 F11A 109.6(12) . .
F12 C10 F11A 116.8(14) . .
F12A C10 F11 113.7(12) . .
F12 C10 F11 109.9(14) . .
F11A C10 F11 7(2) . .
F12A C10 F10A 110.3(13) . .
F12 C10 F10A 12.9(15) . .
F11A C10 F10A 104.9(13) . .
F11 C10 F10A 97.9(13) . .
F12A C10 F10 9.4(16) . .
F12 C10 F10 104.8(12) . .
F11A C10 F10 100.3(12) . .
F11 C10 F10 104.3(11) . .
F10A C10 F10 113.5(12) . .
F12A C10 C9 108.1(8) . .
F12 C10 C9 112.1(11) . .
F11A C10 C9 109.4(10) . .
F11 C10 C9 112.3(10) . .
F10A C10 C9 114.4(10) . .
F10 C10 C9 113.0(7) . .
C9 O4 Cu2 123.82(14) . .
N1 O01 Cu1 129.88(12) . .
O01 N1 C07 125.08(17) . .
O01 N1 C01 121.38(16) . .
C07 N1 C01 112.60(17) . .
N1 C01 C03 109.84(17) . .
N1 C01 C02 106.04(17) . .
C03 C01 C02 110.49(19) . .
N1 C01 C04 100.20(16) . .
C03 C01 C04 114.91(19) . .
C02 C01 C04 114.43(19) . .
N2 C04 C06 109.18(19) . .
N2 C04 C05 105.77(18) . .
C06 C04 C05 110.93(19) . .
N2 C04 C01 100.76(16) . .
C06 C04 C01 115.64(19) . .
C05 C04 C01 113.51(19) . .
O02 N2 C07 125.55(17) . .
O02 N2 C04 122.20(17) . .
C07 N2 C04 111.33(18) . .
N1 C07 N2 109.07(18) . .
N1 C07 C08 126.24(19) . .
N2 C07 C08 124.70(19) . .
C010 C08 C09 104.93(18) . .
C010 C08 C07 126.7(2) . .
C09 C08 C07 128.4(2) . .
N3 C09 C08 110.6(2) . .
C09 N3 N4 105.52(17) . .
C09 N3 Cu2 123.28(15) . .
N4 N3 Cu2 130.26(13) . .
C010 N4 N3 112.39(17) . .
C010 N4 C041 128.25(19) . .
N3 N4 C041 118.99(17) . .
N4 C041 C042 113.83(17) . .
C041 C042 C043 110.20(18) . .
C044 C043 C042 113.17(19) . .
N4 C010 C08 106.58(19) . .
C2S C1S C3S 120.5(2) . 2_667
C1S C2S C3S 120.3(2) . .
C1S C3S C2S 119.2(2) 2_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9464(15) .
Cu1 O2 1.9464(15) 2_646
Cu1 O1 1.9784(14) 2_646
Cu1 O1 1.9785(14) .
Cu1 O01 2.3343(15) .
Cu1 O01 2.3344(15) 2_646
O1 C2 1.254(3) .
C1 F3 1.332(3) .
C1 F2 1.335(3) .
C1 F1 1.333(3) .
C1 C2 1.527(3) .
C2 C3 1.390(3) .
C3 C4 1.392(3) .
C4 O2 1.264(3) .
C4 C5 1.524(3) .
C5 F5 1.26(3) .
C5 F4 1.292(15) .
C5 F6A 1.298(14) .
C5 F6 1.367(13) .
C5 F4A 1.371(13) .
C5 F5A 1.41(2) .
Cu2 O3 1.9607(14) 2_757
Cu2 O3 1.9607(14) .
Cu2 O4 1.9678(14) .
Cu2 O4 1.9678(14) 2_757
Cu2 N3 2.4022(18) .
Cu2 N3 2.4022(18) 2_757
O3 C7 1.256(2) .
C6 F7 1.331(3) .
C6 F9 1.326(3) .
C6 F8 1.332(3) .
C6 C7 1.535(3) .
C7 C8 1.383(3) .
C8 C9 1.395(3) .
C9 O4 1.252(2) .
C9 C10 1.534(3) .
C10 F12A 1.235(19) .
C10 F12 1.30(3) .
C10 F11A 1.32(2) .
C10 F11 1.33(2) .
C10 F10A 1.37(2) .
C10 F10 1.434(19) .
O01 N1 1.301(2) .
N1 C07 1.323(3) .
N1 C01 1.505(3) .
C01 C03 1.512(3) .
C01 C02 1.521(3) .
C01 C04 1.557(3) .
C04 N2 1.508(3) .
C04 C06 1.518(3) .
C04 C05 1.526(3) .
N2 O02 1.277(2) .
N2 C07 1.359(3) .
C07 C08 1.443(3) .
C08 C010 1.391(3) .
C08 C09 1.403(3) .
C09 N3 1.333(3) .
N3 N4 1.349(2) .
N4 C010 1.337(3) .
N4 C041 1.469(3) .
C041 C042 1.508(3) .
C042 C043 1.523(3) .
C043 C044 1.518(3) .
C1S C2S 1.377(3) .
C1S C3S 1.379(4) 2_667
C2S C3S 1.383(3) .
C3S C1S 1.379(4) 2_667
