#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310857.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_4310857
loop_
_publ_author_name
'Antonia E. Bradley'
'Christopher Hardacre'
'Mark Nieuwenhuyzen'
'William R. Pitner'
'David Sanders'
'Kenneth R. Seddon'
'Robert C. Thied'
_publ_section_title
;
 A Structural and Electrochemical Investigation of
 1-Alkyl-3-methylimidazolium Salts of the Nitratodioxouranate(VI) Anions
 [{UO2(NO3)2}2(μ4-C2O4)]2-, [UO2(NO3)3]-, and [UO2(NO3)4]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2503
_journal_page_last               2514
_journal_paper_doi               10.1021/ic035350b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H93 N13 O20 U2'
_chemical_formula_weight         1696.45
_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                94.643(4)
_cell_angle_beta                 96.437(4)
_cell_angle_gamma                113.847(4)
_cell_formula_units_Z            1
_cell_length_a                   9.149(2)
_cell_length_b                   9.973(2)
_cell_length_c                   24.330(6)
_cell_measurement_temperature    153(2)
_cell_volume                     1998.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1166
_diffrn_reflns_av_sigmaI/netI    0.1672
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.684
_refine_diff_density_min         -3.096
_refine_diff_density_rms         0.443
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0937
_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)+(0.1746P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                4575
_reflns_number_total             7012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035350bsi20031121_013707_7.cif
_cod_data_source_block           8
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4310857
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
U1 U 2.21728(8) 1.03220(8) 0.90538(3) 0.0296(4) Uani 1 1 d . . .
O1 O 2.0261(13) 0.8656(13) 0.9573(5) 0.025(3) Uani 1 1 d . . .
C1 C 1.970(2) 0.916(2) 0.9950(8) 0.029(4) Uani 1 1 d . . .
N1 N 2.239(2) 0.784(2) 0.8422(7) 0.049(5) Uani 1 1 d . . .
O1A O 2.0591(16) 1.0228(15) 0.8549(5) 0.038(3) Uani 1 1 d . . .
O2 O 1.8774(14) 0.8465(12) 1.0259(4) 0.024(3) Uani 1 1 d . . .
N2 N 2.4236(19) 1.3223(19) 0.8788(6) 0.035(4) Uani 1 1 d . . .
O2A O 2.3729(15) 1.0352(14) 0.9555(5) 0.032(3) Uani 1 1 d . . .
O11 O 2.255(3) 0.6809(19) 0.8173(8) 0.078(6) Uani 1 1 d . . .
O12 O 2.3262(18) 0.9183(16) 0.8367(6) 0.047(4) Uani 1 1 d . . .
O13 O 2.1396(18) 0.7651(14) 0.8764(6) 0.043(4) Uani 1 1 d . . .
O21 O 2.5078(17) 1.4431(16) 0.8669(6) 0.051(4) Uani 1 1 d . . .
O22 O 2.4207(17) 1.2039(16) 0.8551(5) 0.041(3) Uani 1 1 d . . .
O23 O 2.3323(18) 1.3053(14) 0.9159(6) 0.040(3) Uani 1 1 d . . .
N1A N 1.1523(18) 0.6445(17) 0.0724(6) 0.030(3) Uani 1 1 d . . .
C1A C 1.388(3) 0.670(2) -0.0358(8) 0.041(5) Uani 1 1 d . . .
H1A1 H 1.4290 0.7766 -0.0371 0.062 Uiso 1 1 d R . .
H1A2 H 1.3260 0.6160 -0.0722 0.062 Uiso 1 1 d R . .
H1A3 H 1.4800 0.6438 -0.0269 0.062 Uiso 1 1 d R . .
C2A C 1.246(2) 0.7170(19) 0.0387(6) 0.024(4) Uani 1 1 d . . .
H2A H 1.2801 0.8202 0.0377 0.028 Uiso 1 1 calc R . .
N3A N 1.2877(18) 0.6312(16) 0.0059(6) 0.031(3) Uani 1 1 d . . .
C4A C 1.209(2) 0.493(2) 0.0202(7) 0.032(4) Uani 1 1 d . . .
H4A H 1.2136 0.4051 0.0036 0.038 Uiso 1 1 calc R . .
C5A C 1.126(2) 0.499(2) 0.0610(7) 0.030(4) Uani 1 1 d . . .
H5A H 1.0605 0.4195 0.0785 0.036 Uiso 1 1 calc R . .
C6A C 1.084(2) 0.706(2) 0.1133(7) 0.029(4) Uani 1 1 d . . .
H6A1 H 0.9779 0.6295 0.1181 0.035 Uiso 1 1 calc R . .
H6A2 H 1.0645 0.7889 0.0989 0.035 Uiso 1 1 calc R . .
C7A C 1.192(2) 0.763(2) 0.1699(8) 0.037(5) Uani 1 1 d . . .
H7A1 H 1.2996 0.8364 0.1643 0.045 Uiso 1 1 calc R . .
H7A2 H 1.1459 0.8164 0.1936 0.045 Uiso 1 1 calc R . .
C8A C 1.217(3) 0.650(3) 0.2012(8) 0.042(5) Uani 1 1 d . . .
H8A1 H 1.1114 0.5811 0.2095 0.050 Uiso 1 1 calc R . .
H8A2 H 1.2560 0.5914 0.1765 0.050 Uiso 1 1 calc R . .
C9A C 1.333(3) 0.708(3) 0.2542(8) 0.048(6) Uani 1 1 d . . .
H9A1 H 1.2930 0.7635 0.2794 0.057 Uiso 1 1 calc R . .
H9A2 H 1.4385 0.7780 0.2462 0.057 Uiso 1 1 calc R . .
C10A C 1.358(2) 0.592(2) 0.2837(8) 0.041(5) Uani 1 1 d . . .
H10A H 1.4028 0.5383 0.2592 0.049 Uiso 1 1 calc R . .
H10B H 1.2525 0.5189 0.2906 0.049 Uiso 1 1 calc R . .
C11A C 1.473(3) 0.653(3) 0.3394(10) 0.054(6) Uani 1 1 d . . .
H11A H 1.4263 0.7026 0.3646 0.065 Uiso 1 1 calc R . .
H11B H 1.5775 0.7291 0.3328 0.065 Uiso 1 1 calc R . .
C12A C 1.505(2) 0.533(2) 0.3686(8) 0.038(5) Uani 1 1 d . . .
H12A H 1.4007 0.4592 0.3762 0.045 Uiso 1 1 calc R . .
H12B H 1.5481 0.4818 0.3428 0.045 Uiso 1 1 calc R . .
C13A C 1.623(3) 0.595(3) 0.4233(9) 0.050(6) Uani 1 1 d . . .
H13A H 1.7279 0.6672 0.4154 0.060 Uiso 1 1 calc R . .
H13B H 1.5811 0.6483 0.4485 0.060 Uiso 1 1 calc R . .
C14A C 1.653(3) 0.478(2) 0.4534(8) 0.043(5) Uani 1 1 d . . .
H14A H 1.6981 0.4253 0.4286 0.052 Uiso 1 1 calc R . .
H14B H 1.5488 0.4040 0.4609 0.052 Uiso 1 1 calc R . .
C15A C 1.772(3) 0.543(3) 0.5094(10) 0.057(6) Uani 1 1 d . . .
H15A H 1.8762 0.6183 0.5022 0.069 Uiso 1 1 calc R . .
H15B H 1.7265 0.5939 0.5347 0.069 Uiso 1 1 calc R . .
C16A C 1.802(3) 0.424(2) 0.5379(9) 0.049(6) Uani 1 1 d . . .
H16A H 1.6976 0.3493 0.5449 0.059 Uiso 1 1 calc R . .
H16B H 1.8477 0.3742 0.5126 0.059 Uiso 1 1 calc R . .
C17A C 1.917(3) 0.487(2) 0.5931(8) 0.046(5) Uani 1 1 d . . .
H17A H 1.8723 0.5373 0.6185 0.056 Uiso 1 1 calc R . .
H17B H 2.0225 0.5612 0.5863 0.056 Uiso 1 1 calc R . .
C18A C 1.945(3) 0.363(3) 0.6214(9) 0.052(6) Uani 1 1 d . . .
H18A H 1.8393 0.2887 0.6277 0.062 Uiso 1 1 calc R . .
H18B H 1.9883 0.3118 0.5953 0.062 Uiso 1 1 calc R . .
C19A C 2.060(3) 0.415(2) 0.6765(8) 0.044(5) Uani 1 1 d . . .
H19A H 2.1656 0.4899 0.6706 0.052 Uiso 1 1 calc R . .
H19B H 2.0159 0.4640 0.7031 0.052 Uiso 1 1 calc R . .
C20A C 2.085(3) 0.291(2) 0.7018(9) 0.049(6) Uani 1 1 d . . .
H20A H 1.9791 0.2191 0.7092 0.059 Uiso 1 1 calc R . .
H20B H 2.1224 0.2392 0.6741 0.059 Uiso 1 1 calc R . .
C21A C 2.202(3) 0.339(3) 0.7542(10) 0.056(6) Uani 1 1 d . . .
H21A H 2.3107 0.3974 0.7462 0.084 Uiso 1 1 d R . .
H21B H 2.2000 0.2524 0.7706 0.084 Uiso 1 1 d R . .
H21C H 2.1724 0.4005 0.7805 0.084 Uiso 1 1 d R . .
C1S C 1.683(4) 0.761(4) 0.8293(11) 0.100(11) Uiso 1 1 d D . .
H1S1 H 1.7282 0.8184 0.7996 0.150 Uiso 1 1 d R . .
H1S2 H 1.5707 0.6915 0.8156 0.150 Uiso 1 1 d R . .
H1S3 H 1.7470 0.7063 0.8404 0.150 Uiso 1 1 d R . .
C2S C 1.689(3) 0.864(2) 0.8786(8) 0.047(5) Uiso 1 1 d D . .
N3S N 1.705(2) 0.946(2) 0.9157(7) 0.049(4) Uiso 1 1 d D . .
C4S C 1.625(7) 1.132(9) 0.326(3) 0.12(3) Uiso 0.50 1 d PD A 1
H4S1 H 1.6709 1.2184 0.3067 0.174 Uiso 0.50 1 d PR A 1
H4S2 H 1.6074 1.0422 0.3011 0.174 Uiso 0.50 1 d PR A 1
H4S3 H 1.7002 1.1421 0.3597 0.174 Uiso 0.50 1 d PR A 1
C5S C 1.467(7) 1.119(7) 0.342(2) 0.081(17) Uiso 0.50 1 d PD A 1
N6S N 1.341(8) 1.115(11) 0.340(3) 0.14(2) Uiso 0.50 1 d PD A 1
C4S' C 1.101(6) 1.137(7) 0.316(2) 0.072(15) Uiso 0.50 1 d PD B 2
H4S4 H 1.1326 1.2437 0.3167 0.107 Uiso 0.50 1 d PR B 2
H4S5 H 1.0411 1.1041 0.3474 0.107 Uiso 0.50 1 d PR B 2
H4S6 H 1.0316 1.0836 0.2810 0.107 Uiso 0.50 1 d PR B 2
C5S' C 1.250(7) 1.109(9) 0.322(3) 0.10(2) Uiso 0.50 1 d PD B 2
N6S' N 1.371(8) 1.120(10) 0.310(3) 0.14(2) Uiso 0.50 1 d PD B 2
C7S C 1.488(16) 1.01(3) 0.466(6) 0.40(14) Uiso 0.50 1 d PD C 1
H7S1 H 1.3855 0.9324 0.4723 0.604 Uiso 0.50 1 d PR C 1
H7S2 H 1.5005 0.9906 0.4265 0.604 Uiso 0.50 1 d PR C 1
H7S3 H 1.4880 1.1063 0.4733 0.604 Uiso 0.50 1 d PR C 1
C8S C 1.626(8) 0.994(8) 0.501(2) 0.090(19) Uiso 0.50 1 d PD . 1
N9S N 1.753(8) 0.998(8) 0.507(3) 0.13(2) Uiso 0.50 1 d PD D 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'
U U -9.6767 9.6646 '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
O1A U1 O2A 178.1(6) . . ?
O1A U1 O2 89.4(5) . 2_977 ?
O2A U1 O2 91.6(5) . 2_977 ?
O1A U1 O1 91.2(5) . . ?
O2A U1 O1 87.7(5) . . ?
O2 U1 O1 65.4(4) 2_977 . ?
O1A U1 O12 92.2(6) . . ?
O2A U1 O12 86.9(5) . . ?
O2 U1 O12 177.3(5) 2_977 . ?
O1 U1 O12 116.6(4) . . ?
O1A U1 O23 90.0(6) . . ?
O2A U1 O23 91.9(5) . . ?
O2 U1 O23 63.3(4) 2_977 . ?
O1 U1 O23 128.7(4) . . ?
O12 U1 O23 114.5(5) . . ?
O1A U1 O13 89.0(6) . . ?
O2A U1 O13 89.2(5) . . ?
O2 U1 O13 130.2(4) 2_977 . ?
O1 U1 O13 64.9(4) . . ?
O12 U1 O13 51.9(5) . . ?
O23 U1 O13 166.4(4) . . ?
O1A U1 O22 90.8(5) . . ?
O2A U1 O22 90.3(5) . . ?
O2 U1 O22 114.4(4) 2_977 . ?
O1 U1 O22 177.9(4) . . ?
O12 U1 O22 63.5(5) . . ?
O23 U1 O22 51.0(4) . . ?
O13 U1 O22 115.4(5) . . ?
O1A U1 N1 91.0(6) . . ?
O2A U1 N1 87.5(5) . . ?
O2 U1 N1 156.1(5) 2_977 . ?
O1 U1 N1 90.6(5) . . ?
O12 U1 N1 26.1(5) . . ?
O23 U1 N1 140.6(5) . . ?
O13 U1 N1 25.9(5) . . ?
O22 U1 N1 89.6(5) . . ?
O1A U1 N2 90.1(5) . . ?
O2A U1 N2 91.6(5) . . ?
O2 U1 N2 89.0(4) 2_977 . ?
O1 U1 N2 154.3(4) . . ?
O12 U1 N2 88.9(5) . . ?
O23 U1 N2 25.6(4) . . ?
O13 U1 N2 140.8(5) . . ?
O22 U1 N2 25.4(4) . . ?
N1 U1 N2 115.0(5) . . ?
C1 O1 U1 120.6(11) . . ?
O2 C1 O1 128.0(16) . . ?
O2 C1 C1 116(2) . 2_977 ?
O1 C1 C1 115.6(19) . 2_977 ?
O11 N1 O13 122(2) . . ?
O11 N1 O12 121.5(17) . . ?
O13 N1 O12 116.4(16) . . ?
O11 N1 U1 176.9(17) . . ?
O13 N1 U1 58.6(9) . . ?
O12 N1 U1 57.8(9) . . ?
C1 O2 U1 121.9(11) . 2_977 ?
O21 N2 O22 122.2(16) . . ?
O21 N2 O23 123.1(17) . . ?
O22 N2 O23 114.7(15) . . ?
O21 N2 U1 178.8(13) . . ?
O22 N2 U1 57.6(8) . . ?
O23 N2 U1 57.1(8) . . ?
N1 O12 U1 96.2(10) . . ?
N1 O13 U1 95.5(11) . . ?
N2 O22 U1 97.0(10) . . ?
N2 O23 U1 97.2(10) . . ?
C2A N1A C5A 107.4(15) . . ?
C2A N1A C6A 125.9(15) . . ?
C5A N1A C6A 126.6(15) . . ?
N1A C2A N3A 112.3(15) . . ?
C2A N3A C4A 104.5(15) . . ?
C2A N3A C1A 128.7(15) . . ?
C4A N3A C1A 126.8(16) . . ?
C5A C4A N3A 109.6(16) . . ?
C4A C5A N1A 106.2(16) . . ?
N1A C6A C7A 113.0(14) . . ?
C8A C7A C6A 116.3(18) . . ?
C9A C8A C7A 115.7(19) . . ?
C8A C9A C10A 114(2) . . ?
C9A C10A C11A 113.5(19) . . ?
C10A C11A C12A 113.2(19) . . ?
C13A C12A C11A 113.6(18) . . ?
C14A C13A C12A 114.4(19) . . ?
C13A C14A C15A 113.1(18) . . ?
C16A C15A C14A 112(2) . . ?
C17A C16A C15A 112.5(19) . . ?
C16A C17A C18A 111.3(18) . . ?
C19A C18A C17A 114.9(19) . . ?
C20A C19A C18A 113(2) . . ?
C21A C20A C19A 114.4(19) . . ?
N3S C2S C1S 175(3) . . ?
N6S C5S C4S 163(7) . . ?
N6S' C5S' C4S' 153(6) . . ?
N9S C8S C7S 137(9) . 2_876 ?
N9S C8S C7S 150(6) . . ?
C7S C8S C7S 72(10) 2_876 . ?
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
U1 O1A 1.755(12) . ?
U1 O2A 1.756(12) . ?
U1 O2 2.420(11) 2_977 ?
U1 O1 2.429(11) . ?
U1 O12 2.461(12) . ?
U1 O23 2.470(12) . ?
U1 O13 2.480(13) . ?
U1 O22 2.482(13) . ?
U1 N1 2.892(19) . ?
U1 N2 2.917(17) . ?
O1 C1 1.27(2) . ?
C1 O2 1.23(2) . ?
C1 C1 1.53(4) 2_977 ?
N1 O11 1.22(2) . ?
N1 O13 1.27(2) . ?
N1 O12 1.28(2) . ?
O2 U1 2.420(11) 2_977 ?
N2 O21 1.22(2) . ?
N2 O22 1.26(2) . ?
N2 O23 1.272(19) . ?
N1A C2A 1.30(2) . ?
N1A C5A 1.36(2) . ?
N1A C6A 1.46(2) . ?
C1A N3A 1.42(2) . ?
C2A N3A 1.32(2) . ?
N3A C4A 1.37(2) . ?
C4A C5A 1.33(2) . ?
C6A C7A 1.52(3) . ?
C7A C8A 1.49(3) . ?
C8A C9A 1.48(3) . ?
C9A C10A 1.49(3) . ?
C10A C11A 1.53(3) . ?
C11A C12A 1.55(3) . ?
C12A C13A 1.53(3) . ?
C13A C14A 1.53(3) . ?
C14A C15A 1.55(3) . ?
C15A C16A 1.52(3) . ?
C16A C17A 1.52(3) . ?
C17A C18A 1.56(3) . ?
C18A C19A 1.51(3) . ?
C19A C20A 1.51(3) . ?
C20A C21A 1.48(3) . ?
C1S C2S 1.497(17) . ?
C2S N3S 1.118(15) . ?
C4S C5S 1.49(2) . ?
C5S N6S 1.14(2) . ?
C4S' C5S' 1.50(3) . ?
C5S' N6S' 1.14(2) . ?
C7S C8S 1.51(3) . ?
C8S N9S 1.14(2) . ?
C8S C7S 1.38(17) 2_876 ?
