#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312491.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_4312491
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Toru Izawa'
'Ken-ichi Sugiura'
'Masahiro Yamashita'
_publ_section_title
;
 A Family of Diruthenium Compounds with Dianionic Tridentate Ligands of
 N-(2-Pyridyl)-2-oxy-5-R-benzylaminate (R = H, Me, Cl, Br, NO2):
 Isolation, Structure Determination, and Electrochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7683
_journal_page_last               7690
_journal_paper_doi               10.1021/ic034625k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C54 H60 K N6 O16 Ru2 '
_chemical_formula_sum            'C54 H60 K N6 O16 Ru2'
_chemical_formula_weight         1290.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.59(2)
_cell_angle_beta                 96.74(2)
_cell_angle_gamma                107.81(1)
_cell_formula_units_Z            1
_cell_length_a                   8.774(4)
_cell_length_b                   12.977(6)
_cell_length_c                   14.017(4)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    103.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1351.9(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12319
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4958
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                4958
_reflns_number_total             6106
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic034625ksi20030912_113811.cif
_cod_data_source_block           miya5_
_cod_original_cell_volume        1351.8(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C54 H60 K N6 O16 Ru2 '
_cod_database_code               4312491
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru 0.06485(4) 0.08343(3) -0.01165(2) 0.0209(1) Uani 1.00 d . . .
K(1) K 0.5000 0.5000 0.0000 0.0380(3) Uani 1.00 d S . .
O(1) O 0.2001(4) 0.2457(3) -0.0322(2) 0.0289(6) Uani 1.00 d . . .
O(2) O -0.1638(3) 0.0679(3) -0.0864(2) 0.0250(6) Uani 1.00 d . . .
O(3) O 0.2893(3) 0.0960(3) 0.0634(2) 0.0254(6) Uani 1.00 d . . .
O(4) O -0.0413(6) 0.1347(3) -0.5072(3) 0.055(1) Uani 1.00 d . . .
O(5) O 0.0053(6) 0.3261(4) -0.4276(3) 0.060(1) Uani 1.00 d . . .
O(6) O 0.5518(4) 0.4613(3) -0.1998(2) 0.0371(7) Uani 1.00 d . . .
O(7) O 0.3610(4) 0.5985(3) -0.1209(3) 0.0356(7) Uani 1.00 d . . .
O(8) O 0.3744(4) 0.6741(3) 0.0989(3) 0.0389(7) Uani 1.00 d . . .
N(1) N -0.0381(4) -0.1928(3) -0.1339(3) 0.0231(6) Uani 1.00 d . . .
N(2) N 0.0895(4) -0.0220(3) -0.1552(3) 0.0217(6) Uani 1.00 d . . .
N(3) N 0.0019(6) 0.2302(4) -0.4251(3) 0.0425(10) Uani 1.00 d . . .
C(1) C -0.0923(5) -0.3139(4) -0.1690(3) 0.0293(8) Uani 1.00 d . . .
C(2) C -0.0700(6) -0.3907(4) -0.2600(4) 0.0346(9) Uani 1.00 d . . .
C(3) C 0.0160(6) -0.3410(4) -0.3202(3) 0.0337(9) Uani 1.00 d . . .
C(4) C 0.0729(6) -0.2204(4) -0.2878(3) 0.0307(9) Uani 1.00 d . . .
C(5) C 0.0449(5) -0.1415(4) -0.1932(3) 0.0254(8) Uani 1.00 d . . .
C(6) C 0.1849(5) 0.0413(4) -0.2114(3) 0.0276(8) Uani 1.00 d . . .
C(7) C 0.1304(5) 0.1377(4) -0.2213(3) 0.0232(7) Uani 1.00 d . . .
C(8) C 0.0800(5) 0.1351(4) -0.3188(3) 0.0284(8) Uani 1.00 d . . .
C(9) C 0.0508(5) 0.2332(4) -0.3231(3) 0.0312(9) Uani 1.00 d . . .
C(10) C 0.0738(5) 0.3348(4) -0.2302(3) 0.0303(9) Uani 1.00 d . . .
C(11) C 0.1203(5) 0.3377(4) -0.1331(3) 0.0283(8) Uani 1.00 d . . .
C(12) C 0.1505(5) 0.2404(4) -0.1239(3) 0.0281(8) Uani 1.00 d . . .
C(13) C -0.2919(5) -0.0185(4) -0.0966(3) 0.0259(8) Uani 1.00 d . . .
C(14) C -0.4584(5) -0.0298(4) -0.1500(4) 0.0329(9) Uani 1.00 d . . .
C(15) C 0.5622(7) 0.3465(4) -0.2575(4) 0.045(1) Uani 1.00 d . . .
C(16) C 0.4578(6) 0.4925(5) -0.2655(4) 0.043(1) Uani 1.00 d . . .
C(17) C 0.4510(6) 0.6116(5) -0.1984(4) 0.039(1) Uani 1.00 d . . .
C(18) C 0.3441(6) 0.7069(4) -0.0565(4) 0.041(1) Uani 1.00 d . . .
C(19) C 0.2621(6) 0.6892(4) 0.0279(4) 0.041(1) Uani 1.00 d . . .
C(20) C 0.3140(7) 0.6668(5) 0.1873(4) 0.044(1) Uani 1.00 d . . .
C(21) C 0.645(1) 0.0004(10) -0.3907(8) 0.107(3) Uani 1.00 d . . .
C(22) C 0.582(1) -0.1299(7) -0.4164(5) 0.077(2) Uani 1.00 d . . .
C(23) C 0.6846(8) -0.1842(8) -0.3967(6) 0.072(2) Uani 1.00 d . . .
C(24) C 0.617(1) -0.2982(9) -0.4133(7) 0.088(3) Uani 1.00 d . . .
C(25) C 0.455(1) -0.3647(8) -0.4526(6) 0.079(2) Uani 1.00 d . . .
C(26) C 0.3501(9) -0.3121(7) -0.4675(5) 0.065(2) Uani 1.00 d . . .
C(27) C 0.4132(9) -0.1930(7) -0.4502(5) 0.060(2) Uani 1.00 d . . .
H(1) H -0.1493 -0.3475 -0.1277 0.0352 Uiso 1.00 calc . . .
H(2) H -0.1116 -0.4754 -0.2819 0.0415 Uiso 1.00 calc . . .
H(3) H 0.0342 -0.3921 -0.3838 0.0405 Uiso 1.00 calc . . .
H(4) H 0.1327 -0.1874 -0.3284 0.0369 Uiso 1.00 calc . . .
H(5) H 0.2988 0.0784 -0.1727 0.0332 Uiso 1.00 calc . . .
H(6) H 0.1719 -0.0172 -0.2815 0.0332 Uiso 1.00 calc . . .
H(7) H 0.0652 0.0668 -0.3831 0.0342 Uiso 1.00 calc . . .
H(8) H 0.0570 0.4020 -0.2347 0.0363 Uiso 1.00 calc . . .
H(9) H 0.1327 0.4065 -0.0699 0.0340 Uiso 1.00 calc . . .
H(10) H -0.4774 0.0410 -0.1107 0.0395 Uiso 1.00 calc . . .
H(11) H -0.4609 -0.0395 -0.2210 0.0395 Uiso 1.00 calc . . .
H(12) H -0.5424 -0.0981 -0.1523 0.0395 Uiso 1.00 calc . . .
H(13) H 0.5087 0.4981 -0.3205 0.0516 Uiso 1.00 calc . . .
H(14) H 0.3483 0.4325 -0.2969 0.0516 Uiso 1.00 calc . . .
H(15) H 0.3956 0.6363 -0.2428 0.0472 Uiso 1.00 calc . . .
H(16) H 0.5605 0.6702 -0.1622 0.0472 Uiso 1.00 calc . . .
H(17) H 0.4505 0.7706 -0.0231 0.0490 Uiso 1.00 calc . . .
H(18) H 0.2774 0.7266 -0.0999 0.0490 Uiso 1.00 calc . . .
H(19) H 0.1620 0.6193 -0.0050 0.0493 Uiso 1.00 calc . . .
H(20) H 0.2382 0.7578 0.0667 0.0493 Uiso 1.00 calc . . .
H(21) H 0.7632 0.0325 -0.3683 0.1272 Uiso 1.00 calc . . .
H(22) H 0.6095 0.0091 -0.4526 0.1272 Uiso 1.00 calc . . .
H(23) H 0.6038 0.0419 -0.3347 0.1272 Uiso 1.00 calc . . .
H(24) H 0.8016 -0.1410 -0.3715 0.0867 Uiso 1.00 calc . . .
H(25) H 0.6888 -0.3348 -0.3967 0.1052 Uiso 1.00 calc . . .
H(26) H 0.4135 -0.4484 -0.4697 0.0941 Uiso 1.00 calc . . .
H(27) H 0.2335 -0.3565 -0.4897 0.0779 Uiso 1.00 calc . . .
H(28) H 0.3406 -0.1553 -0.4621 0.0727 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.200 0.250
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru(1) Ru(1) O(1) 177.88(9) 2_555 . . yes
Ru(1) Ru(1) O(2) 89.18(9) 2_555 . . yes
Ru(1) Ru(1) O(3) 89.62(10) 2_555 . . yes
Ru(1) Ru(1) N(1) 90.0(1) 2_555 . 2_555 yes
Ru(1) Ru(1) N(2) 90.6(1) 2_555 . . yes
O(1) Ru(1) O(2) 92.9(1) . . . yes
O(1) Ru(1) O(3) 88.3(1) . . . yes
O(1) Ru(1) N(1) 90.3(1) . . 2_555 yes
O(1) Ru(1) N(2) 89.0(1) . . . yes
O(2) Ru(1) O(3) 178.8(1) . . . yes
O(2) Ru(1) N(1) 88.9(1) . . 2_555 yes
O(2) Ru(1) N(2) 90.4(1) . . . yes
O(3) Ru(1) N(1) 91.0(1) . . 2_555 yes
O(3) Ru(1) N(2) 89.8(1) . . . yes
N(1) Ru(1) N(2) 179.0(2) 2_555 . . yes
O(1) K(1) O(1) 180.0 . . 2_665 yes
O(1) K(1) O(6) 106.88(8) . . . yes
O(1) K(1) O(6) 73.12(8) . . 2_665 yes
O(1) K(1) O(7) 108.03(9) . . . yes
O(1) K(1) O(7) 71.97(9) . . 2_665 yes
O(1) K(1) O(8) 102.11(9) . . . yes
O(1) K(1) O(8) 77.89(9) . . 2_665 yes
O(1) K(1) O(6) 73.12(8) 2_665 . . yes
O(1) K(1) O(6) 106.88(8) 2_665 . 2_665 yes
O(1) K(1) O(7) 71.97(9) 2_665 . . yes
O(1) K(1) O(7) 108.03(9) 2_665 . 2_665 yes
O(1) K(1) O(8) 77.89(9) 2_665 . . yes
O(1) K(1) O(8) 102.11(9) 2_665 . 2_665 yes
O(6) K(1) O(6) 180.0000(1) . . 2_665 yes
O(6) K(1) O(7) 60.2(1) . . . yes
O(6) K(1) O(7) 119.8(1) . . 2_665 yes
O(6) K(1) O(8) 119.1(1) . . . yes
O(6) K(1) O(8) 60.9(1) . . 2_665 yes
O(6) K(1) O(7) 119.8(1) 2_665 . . yes
O(6) K(1) O(7) 60.2(1) 2_665 . 2_665 yes
O(6) K(1) O(8) 60.9(1) 2_665 . . yes
O(6) K(1) O(8) 119.1(1) 2_665 . 2_665 yes
O(7) K(1) O(7) 180.0 . . 2_665 yes
O(7) K(1) O(8) 60.3(1) . . . yes
O(7) K(1) O(8) 119.7(1) . . 2_665 yes
O(7) K(1) O(8) 119.7(1) 2_665 . . yes
O(7) K(1) O(8) 60.3(1) 2_665 . 2_665 yes
O(8) K(1) O(8) 180.0 . . 2_665 yes
Ru(1) O(1) K(1) 161.3(1) . . . yes
Ru(1) O(1) C(12) 115.3(2) . . . yes
K(1) O(1) C(12) 81.9(2) . . . yes
Ru(1) O(2) C(13) 118.2(3) . . . yes
Ru(1) O(3) C(13) 118.6(2) . . 2_555 yes
K(1) O(6) C(15) 113.6(3) . . . yes
K(1) O(6) C(16) 118.2(3) . . . yes
C(15) O(6) C(16) 112.9(4) . . . yes
K(1) O(7) C(17) 111.2(3) . . . yes
K(1) O(7) C(18) 113.4(3) . . . yes
C(17) O(7) C(18) 112.0(4) . . . yes
K(1) O(8) C(19) 115.2(3) . . . yes
K(1) O(8) C(20) 114.5(4) . . . yes
C(19) O(8) C(20) 112.3(4) . . . yes
Ru(1) N(1) C(1) 120.6(3) 2_555 . . yes
Ru(1) N(1) C(5) 120.2(3) 2_555 . . yes
C(1) N(1) C(5) 119.1(4) . . . yes
Ru(1) N(2) C(5) 123.3(3) . . . yes
Ru(1) N(2) C(6) 117.0(2) . . . yes
C(5) N(2) C(6) 119.1(4) . . . yes
O(4) N(3) O(5) 122.2(5) . . . yes
O(4) N(3) C(9) 119.8(5) . . . yes
O(5) N(3) C(9) 118.1(4) . . . yes
N(1) C(1) C(2) 124.1(5) . . . yes
C(1) C(2) C(3) 118.0(4) . . . yes
C(2) C(3) C(4) 120.0(4) . . . yes
C(3) C(4) C(5) 121.2(5) . . . yes
N(1) C(5) N(2) 115.5(4) . . . yes
N(1) C(5) C(4) 117.7(4) . . . yes
N(2) C(5) C(4) 126.8(4) . . . yes
N(2) C(6) C(7) 114.3(4) . . . yes
C(6) C(7) C(8) 121.8(4) . . . yes
C(6) C(7) C(12) 117.7(4) . . . yes
C(8) C(7) C(12) 120.2(5) . . . yes
C(7) C(8) C(9) 119.6(4) . . . yes
N(3) C(9) C(8) 118.9(4) . . . yes
N(3) C(9) C(10) 119.7(5) . . . yes
C(8) C(9) C(10) 121.3(5) . . . yes
C(9) C(10) C(11) 119.7(5) . . . yes
C(10) C(11) C(12) 121.4(4) . . . yes
O(1) C(12) C(7) 121.2(5) . . . yes
O(1) C(12) C(11) 121.0(4) . . . yes
C(7) C(12) C(11) 117.8(4) . . . yes
O(2) C(13) O(3) 124.4(4) . . 2_555 yes
O(2) C(13) C(14) 118.5(5) . . . yes
O(3) C(13) C(14) 117.1(4) 2_555 . . yes
O(6) C(15) C(20) 108.3(4) . . 2_665 yes
O(6) C(16) C(17) 109.1(4) . . . yes
O(7) C(17) C(16) 108.6(5) . . . yes
O(7) C(18) C(19) 108.8(5) . . . yes
O(8) C(19) C(18) 108.0(4) . . . yes
O(8) C(20) C(15) 108.9(5) . . 2_665 yes
C(21) C(22) C(23) 121.8(8) . . . yes
C(21) C(22) C(27) 118.3(9) . . . yes
C(23) C(22) C(27) 119.6(8) . . . yes
C(22) C(23) C(24) 118.3(7) . . . yes
C(23) C(24) C(25) 123(1) . . . yes
C(24) C(25) C(26) 119.1(9) . . . yes
C(25) C(26) C(27) 119.6(7) . . . yes
C(22) C(27) C(26) 119.5(9) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) Ru(1) 2.2833(8) . 2_555 yes
Ru(1) O(1) 2.223(4) . . yes
Ru(1) O(2) 2.064(3) . . yes
Ru(1) O(3) 2.049(3) . . yes
Ru(1) N(1) 2.079(3) . 2_555 yes
Ru(1) N(2) 2.033(3) . . yes
K(1) O(1) 3.359(3) . . yes
K(1) O(1) 3.359(3) . 2_665 yes
K(1) O(6) 2.768(4) . . yes
K(1) O(6) 2.768(4) . 2_665 yes
K(1) O(7) 2.851(4) . . yes
K(1) O(7) 2.851(4) . 2_665 yes
K(1) O(8) 2.777(4) . . yes
K(1) O(8) 2.777(4) . 2_665 yes
O(1) C(12) 1.277(6) . . yes
O(2) C(13) 1.269(5) . . yes
O(3) C(13) 1.264(7) . 2_555 yes
O(4) N(3) 1.232(5) . . yes
O(5) N(3) 1.251(7) . . yes
O(6) C(15) 1.434(7) . . yes
O(6) C(16) 1.416(8) . . yes
O(7) C(17) 1.447(7) . . yes
O(7) C(18) 1.414(6) . . yes
O(8) C(19) 1.427(8) . . yes
O(8) C(20) 1.429(8) . . yes
N(1) C(1) 1.353(6) . . yes
N(1) C(5) 1.391(6) . . yes
N(2) C(5) 1.336(6) . . yes
N(2) C(6) 1.492(6) . . yes
N(3) C(9) 1.425(7) . . yes
C(1) C(2) 1.363(6) . . yes
C(2) C(3) 1.403(8) . . yes
C(3) C(4) 1.352(7) . . yes
C(4) C(5) 1.434(6) . . yes
C(6) C(7) 1.516(8) . . yes
C(7) C(8) 1.369(7) . . yes
C(7) C(12) 1.440(5) . . yes
C(8) C(9) 1.396(8) . . yes
C(9) C(10) 1.389(6) . . yes
C(10) C(11) 1.357(7) . . yes
C(11) C(12) 1.415(8) . . yes
C(13) C(14) 1.498(7) . . yes
C(15) C(20) 1.474(9) . 2_665 yes
C(16) C(17) 1.492(8) . . yes
C(18) C(19) 1.509(9) . . yes
C(21) C(22) 1.49(1) . . yes
C(22) C(23) 1.37(1) . . yes
C(22) C(27) 1.37(1) . . yes
C(23) C(24) 1.33(1) . . yes
C(24) C(25) 1.33(1) . . yes
C(25) C(26) 1.34(1) . . yes
C(26) C(27) 1.38(1) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
K(1) O(1) 3.359(3) . . ?
K(1) O(1) 3.359(3) . 2_665 ?
K(1) O(6) 2.768(4) . . ?
K(1) O(6) 2.768(4) . 2_665 ?
K(1) O(7) 2.851(4) . . ?
K(1) O(7) 2.851(4) . 2_665 ?
K(1) O(8) 2.777(4) . . ?
K(1) O(8) 2.777(4) . 2_665 ?
O(2) C(19) 3.346(7) . 2_565 ?
O(4) C(8) 3.293(6) . 2_554 ?
O(4) C(4) 3.467(7) . 2_554 ?
O(4) C(23) 3.527(9) . 2_654 ?
O(4) C(6) 3.537(5) . 2_554 ?
O(5) C(26) 3.208(10) . 2_554 ?
O(5) C(27) 3.431(8) . 2_554 ?
O(5) C(4) 3.584(6) . 2_554 ?
O(6) C(1) 3.404(5) . 1_665 ?
C(8) C(21) 3.50(1) . 1_455 ?
C(10) C(20) 3.519(8) . 2_565 ?
C(14) C(22) 3.551(9) . 1_455 ?
