#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209962.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_7209962
loop_
_publ_author_name
'Liu, Bin'
'Wang, Dan'
'Jin, Jin'
'Jia, Yan-Yan'
'Liu, Xue-Mei'
'Xue, Gang-Lin'
_publ_section_title
;
 Heterometallic Co(ii)--Ru2(ii,iii) carbonates: from discrete ionic
 crystals to three-dimensional network
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5726
_journal_paper_doi               10.1039/c3ce40517f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C4 H14 Co K O19 Ru2, 3(H2 O)'
_chemical_formula_sum            'C4 H20 Co K O22 Ru2'
_chemical_formula_weight         720.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6440(19)
_cell_length_b                   9.5920(19)
_cell_length_c                   11.141(2)
_cell_measurement_temperature    293(2)
_cell_volume                     970.2(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10284
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  0.6872
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                4112
_reflns_number_total             4439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40517f.txt
_cod_data_source_block           coruco3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        970.2(3)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7209962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Ru1 Ru 0.65335(5) 0.32472(4) 0.52220(4) 0.00992(11) Uani 1 1 d .
Ru2 Ru 0.85275(5) 0.22489(4) 0.49485(4) 0.01009(11) Uani 1 1 d .
Co1 Co 0.69488(9) 0.48068(8) 0.05243(7) 0.01828(18) Uani 1 1 d .
K1 K 1.07529(18) 0.37744(17) 0.31973(14) 0.0278(3) Uani 1 1 d .
C1 C 0.6392(6) 0.3168(6) 0.2565(5) 0.0151(11) Uani 1 1 d .
C2 C 0.6179(7) 0.0280(7) 0.4767(6) 0.0161(13) Uani 1 1 d .
C3 C 0.8814(6) 0.2592(6) 0.7639(6) 0.0181(13) Uani 1 1 d .
C4 C 0.8876(7) 0.5253(6) 0.5314(5) 0.0135(13) Uani 1 1 d .
O1 O 0.7648(5) 0.2557(4) 0.3045(4) 0.0177(10) Uani 1 1 d .
O2 O 0.5641(4) 0.3482(5) 0.3309(4) 0.0179(10) Uani 1 1 d .
O3 O 0.5846(4) 0.3450(4) 0.1401(3) 0.0186(9) Uani 1 1 d .
O4 O 0.7524(4) 0.0375(4) 0.4760(4) 0.0167(9) Uani 1 1 d .
O5 O 0.5530(4) 0.1348(4) 0.5028(4) 0.0153(9) Uani 1 1 d .
O6 O 0.5560(5) -0.0897(4) 0.4540(4) 0.0222(10) Uani 1 1 d .
O7 O 0.9417(4) 0.2008(5) 0.6867(3) 0.0171(10) Uani 1 1 d .
O8 O 0.7445(4) 0.3057(5) 0.7149(4) 0.0156(9) Uani 1 1 d .
O9 O 0.9493(5) 0.2693(5) 0.8800(4) 0.0295(11) Uani 1 1 d .
O10 O 0.9521(4) 0.4122(4) 0.5120(4) 0.0170(9) Uani 1 1 d .
O11 O 0.7541(4) 0.5118(4) 0.5401(4) 0.0136(9) Uani 1 1 d .
O12 O 0.9449(5) 0.6413(4) 0.5422(4) 0.0205(10) Uani 1 1 d .
O13 O 0.8628(5) 0.3283(5) 0.0794(4) 0.0285(10) Uani 1 1 d .
H13A H 0.9013 0.3353 0.0214 0.034 Uiso 1 1 d R
H13B H 0.8270 0.2469 0.0764 0.034 Uiso 1 1 d R
O14 O 0.8011(4) 0.5659(5) 0.2317(4) 0.0236(10) Uani 1 1 d .
H14A H 0.7495 0.5588 0.2801 0.028 Uiso 1 1 d R
H14B H 0.8238 0.6508 0.2269 0.028 Uiso 1 1 d R
O15 O 0.5221(5) 0.6221(5) 0.0294(4) 0.0349(11) Uani 1 1 d .
H15A H 0.4588 0.6120 -0.0447 0.052 Uiso 1 1 d R
H15B H 0.4820 0.6054 0.0851 0.052 Uiso 1 1 d R
O16 O 0.5846(5) 0.4073(5) -0.1293(4) 0.0371(12) Uani 1 1 d .
H16B H 0.6385 0.4176 -0.1754 0.056 Uiso 1 1 d R
H16C H 0.5652 0.3213 -0.1255 0.056 Uiso 1 1 d R
O17 O 0.8195(5) 0.6048(5) -0.0260(4) 0.0434(14) Uani 1 1 d .
H17A H 0.7628 0.6455 -0.0922 0.065 Uiso 1 1 d R
H17B H 0.8655 0.6655 0.0285 0.065 Uiso 1 1 d R
O18 O 1.2954(6) 0.5052(6) 0.2024(5) 0.0554(17) Uani 1 1 d .
H18A H 1.3829 0.4900 0.2517 0.083 Uiso 1 1 d R
H18C H 1.2809 0.5926 0.1935 0.083 Uiso 1 1 d R
O19 O 1.2759(5) 0.1919(5) 0.2728(4) 0.0304(11) Uani 1 1 d .
H19A H 1.3501 0.1826 0.3403 0.046 Uiso 1 1 d R
H19B H 1.2348 0.1131 0.2509 0.046 Uiso 1 1 d R
O20 O 0.2905(6) 0.4165(6) 0.7724(5) 0.0502(15) Uani 1 1 d .
H20D H 0.3701 0.4307 0.7404 0.060 Uiso 1 1 d R
H20B H 0.2300 0.4986 0.7574 0.075 Uiso 1 1 d R
O21 O 0.8497(6) 1.0275(6) 0.0670(6) 0.0563(16) Uani 1 1 d .
H21A H 0.9420 0.9861 0.0716 0.084 Uiso 1 1 d R
H21B H 0.7720 0.9608 0.0336 0.084 Uiso 1 1 d R
O22 O 0.4130(6) 0.1728(5) 0.6903(4) 0.0335(13) Uani 1 1 d .
H22D H 0.4648 0.1363 0.6372 0.040 Uiso 1 1 d R
H22C H 0.3160 0.2013 0.6382 0.050 Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O11 Ru1 O2 91.42(17) . .
O11 Ru1 O8 87.33(17) . .
O2 Ru1 O8 178.73(19) . .
O11 Ru1 O5 179.30(16) . .
O2 Ru1 O5 88.25(17) . .
O8 Ru1 O5 93.01(17) . .
O11 Ru1 Ru2 89.25(10) . .
O2 Ru1 Ru2 89.09(12) . .
O8 Ru1 Ru2 91.13(12) . .
O5 Ru1 Ru2 90.13(11) . .
O11 Ru1 O6 94.84(15) . 2_656
O2 Ru1 O6 90.21(17) . 2_656
O8 Ru1 O6 89.66(17) . 2_656
O5 Ru1 O6 85.78(17) . 2_656
Ru2 Ru1 O6 175.87(12) . 2_656
O10 Ru2 O4 179.49(18) . .
O10 Ru2 O1 89.26(18) . .
O4 Ru2 O1 90.23(16) . .
O10 Ru2 O7 89.02(18) . .
O4 Ru2 O7 91.48(18) . .
O1 Ru2 O7 178.13(18) . .
O10 Ru2 Ru1 90.49(12) . .
O4 Ru2 Ru1 89.50(11) . .
O1 Ru2 Ru1 90.26(12) . .
O7 Ru2 Ru1 89.01(12) . .
O10 Ru2 O12 85.49(17) . 2_746
O4 Ru2 O12 94.48(16) . 2_746
O1 Ru2 O12 86.73(16) . 2_746
O7 Ru2 O12 93.87(16) . 2_746
Ru1 Ru2 O12 175.02(11) . 2_746
O10 Ru2 K1 49.30(12) . .
O4 Ru2 K1 130.37(12) . .
O1 Ru2 K1 59.76(12) . .
O7 Ru2 K1 119.44(12) . .
Ru1 Ru2 K1 125.57(3) . .
O12 Ru2 K1 49.44(11) 2_746 .
O10 Ru2 K1 136.51(13) . 2_746
O4 Ru2 K1 43.95(11) . 2_746
O1 Ru2 K1 128.57(12) . 2_746
O7 Ru2 K1 53.30(13) . 2_746
Ru1 Ru2 K1 107.55(3) . 2_746
O12 Ru2 K1 77.43(11) 2_746 2_746
K1 Ru2 K1 126.81(3) . 2_746
O16 Co1 O14 176.7(2) . .
O16 Co1 O17 87.86(18) . .
O14 Co1 O17 90.65(18) . .
O16 Co1 O15 88.59(19) . .
O14 Co1 O15 88.68(18) . .
O17 Co1 O15 97.2(2) . .
O16 Co1 O3 94.01(17) . .
O14 Co1 O3 87.71(16) . .
O17 Co1 O3 175.17(19) . .
O15 Co1 O3 87.26(17) . .
O16 Co1 O13 91.13(19) . .
O14 Co1 O13 91.71(17) . .
O17 Co1 O13 86.1(2) . .
O15 Co1 O13 176.60(19) . .
O3 Co1 O13 89.37(16) . .
O16 Co1 K1 133.29(15) . .
O14 Co1 K1 49.48(13) . .
O17 Co1 K1 86.54(14) . .
O15 Co1 K1 138.12(13) . .
O3 Co1 K1 88.94(11) . .
O13 Co1 K1 42.24(12) . .
O12 K1 O4 97.52(13) 2_746 2_756
O12 K1 O10 63.04(13) 2_746 .
O4 K1 O10 66.35(12) 2_756 .
O12 K1 O19 76.57(13) 2_746 .
O4 K1 O19 104.08(14) 2_756 .
O10 K1 O19 135.73(14) . .
O12 K1 O13 103.05(14) 2_746 .
O4 K1 O13 156.12(13) 2_756 .
O10 K1 O13 112.84(13) . .
O19 K1 O13 92.47(13) . .
O12 K1 O14 116.20(13) 2_746 .
O4 K1 O14 98.53(12) 2_756 .
O10 K1 O14 68.46(12) . .
O19 K1 O14 152.36(13) . .
O13 K1 O14 61.49(12) . .
O12 K1 O18 137.87(14) 2_746 .
O4 K1 O18 79.72(14) 2_756 .
O10 K1 O18 143.58(14) . .
O19 K1 O18 63.78(14) . .
O13 K1 O18 92.73(14) . .
O14 K1 O18 105.71(15) . .
O12 K1 O7 144.40(13) 2_746 2_756
O4 K1 O7 58.68(11) 2_756 2_756
O10 K1 O7 82.30(12) . 2_756
O19 K1 O7 131.58(14) . 2_756
O13 K1 O7 97.46(12) . 2_756
O14 K1 O7 51.18(12) . 2_756
O18 K1 O7 68.49(13) . 2_756
O12 K1 O1 59.18(12) 2_746 .
O4 K1 O1 122.72(12) 2_756 .
O10 K1 O1 56.40(12) . .
O19 K1 O1 117.10(13) . .
O13 K1 O1 60.93(12) . .
O14 K1 O1 60.27(12) . .
O18 K1 O1 153.42(13) . .
O7 K1 O1 109.02(12) 2_756 .
O12 K1 C2 100.68(15) 2_746 2_756
O4 K1 C2 21.69(12) 2_756 2_756
O10 K1 C2 86.38(14) . 2_756
O19 K1 C2 83.90(14) . 2_756
O13 K1 C2 154.45(15) . 2_756
O14 K1 C2 115.20(14) . 2_756
O18 K1 C2 62.96(14) . 2_756
O7 K1 C2 67.46(13) 2_756 2_756
O1 K1 C2 142.25(13) . 2_756
O12 K1 Ru2 38.38(9) 2_746 .
O4 K1 Ru2 94.62(9) 2_756 .
O10 K1 Ru2 33.09(9) . .
O19 K1 Ru2 114.29(10) . .
O13 K1 Ru2 94.05(10) . .
O14 K1 Ru2 79.00(9) . .
O18 K1 Ru2 173.05(11) . .
O7 K1 Ru2 112.09(9) 2_756 .
O1 K1 Ru2 33.50(8) . .
C2 K1 Ru2 110.53(11) 2_756 .
O12 K1 Ru2 116.15(10) 2_746 2_756
O4 K1 Ru2 30.21(8) 2_756 2_756
O10 K1 Ru2 62.18(9) . 2_756
O19 K1 Ru2 129.57(11) . 2_756
O13 K1 Ru2 126.65(10) . 2_756
O14 K1 Ru2 69.10(9) . 2_756
O18 K1 Ru2 81.90(11) . 2_756
O7 K1 Ru2 31.60(7) 2_756 2_756
O1 K1 Ru2 110.09(8) . 2_756
C2 K1 Ru2 46.68(10) 2_756 2_756
Ru2 K1 Ru2 95.27(4) . 2_756
O3 C1 O1 122.3(5) . .
O3 C1 O2 118.6(5) . .
O1 C1 O2 119.1(5) . .
O6 C2 O5 121.6(5) . .
O6 C2 O4 117.8(5) . .
O5 C2 O4 120.5(6) . .
O6 C2 K1 90.0(4) . 2_746
O5 C2 K1 124.9(4) . 2_746
O4 C2 K1 52.2(3) . 2_746
O9 C3 O7 121.4(5) . .
O9 C3 O8 120.4(6) . .
O7 C3 O8 118.2(5) . .
O12 C4 O10 123.0(5) . .
O12 C4 O11 119.7(5) . .
O10 C4 O11 117.3(5) . .
C1 O1 Ru2 120.3(4) . .
C1 O1 K1 126.5(4) . .
Ru2 O1 K1 86.74(14) . .
C1 O2 Ru1 120.8(3) . .
C1 O3 Co1 120.6(4) . .
C2 O4 Ru2 120.3(4) . .
C2 O4 K1 106.1(3) . 2_746
Ru2 O4 K1 105.84(16) . 2_746
C2 O5 Ru1 119.1(4) . .
C2 O6 Ru1 132.7(4) . 2_646
C3 O7 Ru2 121.2(4) . .
C3 O7 K1 114.1(4) . 2_746
Ru2 O7 K1 95.10(16) . 2_746
C3 O8 Ru1 118.7(4) . .
C4 O10 Ru2 121.3(4) . .
C4 O10 K1 125.1(4) . .
Ru2 O10 K1 97.61(16) . .
C4 O11 Ru1 121.7(3) . .
C4 O12 Ru2 133.3(4) . 2_756
C4 O12 K1 132.7(4) . 2_756
Ru2 O12 K1 92.17(15) 2_756 2_756
Co1 O13 K1 107.17(17) . .
Co1 O13 H13A 110.2 . .
K1 O13 H13A 110.2 . .
Co1 O13 H13B 110.2 . .
K1 O13 H13B 110.3 . .
H13A O13 H13B 108.6 . .
Co1 O14 K1 99.60(17) . .
Co1 O14 H14A 111.9 . .
K1 O14 H14A 112.0 . .
Co1 O14 H14B 111.7 . .
K1 O14 H14B 111.7 . .
H14A O14 H14B 109.7 . .
Co1 O15 H15A 109.1 . .
Co1 O15 H15B 109.1 . .
H15A O15 H15B 109.5 . .
Co1 O16 H16B 109.6 . .
Co1 O16 H16C 109.3 . .
H16B O16 H16C 109.5 . .
Co1 O17 H17A 109.5 . .
Co1 O17 H17B 109.2 . .
H17A O17 H17B 109.5 . .
K1 O18 H18A 109.3 . .
K1 O18 H18C 109.2 . .
H18A O18 H18C 109.5 . .
K1 O19 H19A 109.2 . .
K1 O19 H19B 109.4 . .
H19A O19 H19B 109.5 . .
H20D O20 H20B 109.5 . .
H21A O21 H21B 109.5 . .
H22D O22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O11 2.018(4) .
Ru1 O2 2.024(4) .
Ru1 O8 2.035(4) .
Ru1 O5 2.040(4) .
Ru1 Ru2 2.2589(6) .
Ru1 O6 2.276(4) 2_656
Ru2 O10 2.015(4) .
Ru2 O4 2.018(4) .
Ru2 O1 2.022(4) .
Ru2 O7 2.030(4) .
Ru2 O12 2.273(4) 2_746
Ru2 K1 3.6576(17) .
Ru2 K1 3.8586(18) 2_746
Co1 O16 2.067(4) .
Co1 O14 2.080(4) .
Co1 O17 2.082(4) .
Co1 O15 2.096(4) .
Co1 O3 2.116(4) .
Co1 O13 2.126(4) .
Co1 K1 3.992(2) .
K1 O12 2.781(5) 2_746
K1 O4 2.784(4) 2_756
K1 O10 2.797(4) .
K1 O19 2.805(5) .
K1 O13 2.809(5) .
K1 O14 3.078(5) .
K1 O18 3.097(6) .
K1 O7 3.106(5) 2_756
K1 O1 3.165(5) .
K1 C2 3.385(7) 2_756
K1 Ru2 3.8586(18) 2_756
C1 O3 1.254(6) .
C1 O1 1.289(7) .
C1 O2 1.306(7) .
C2 O6 1.263(7) .
C2 O5 1.284(7) .
C2 O4 1.302(6) .
C2 K1 3.385(7) 2_746
C3 O9 1.241(7) .
C3 O7 1.314(7) .
C3 O8 1.324(7) .
C4 O12 1.230(7) .
C4 O10 1.305(7) .
C4 O11 1.329(6) .
O4 K1 2.784(4) 2_746
O6 Ru1 2.276(4) 2_646
O7 K1 3.106(5) 2_746
O12 Ru2 2.273(4) 2_756
O12 K1 2.781(5) 2_756
O13 H13A 0.8499 .
O13 H13B 0.8501 .
O14 H14A 0.8500 .
O14 H14B 0.8500 .
O15 H15A 0.8500 .
O15 H15B 0.8500 .
O16 H16B 0.8500 .
O16 H16C 0.8500 .
O17 H17A 0.8500 .
O17 H17B 0.8500 .
O18 H18A 0.8500 .
O18 H18C 0.8500 .
O19 H19A 0.8500 .
O19 H19B 0.8500 .
O20 H20D 0.9599 .
O20 H20B 0.9600 .
O21 H21A 0.9600 .
O21 H21B 0.9600 .
O22 H22D 0.9600 .
O22 H22C 0.9599 .
