#------------------------------------------------------------------------------
#$Date: 2018-06-07 08:54:25 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100260.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_4100260
loop_
_publ_author_name
'Prakash, R.'
'Czaja, A. U.'
'Heinemann, F. W.'
'Sellmann, D.'
_publ_section_title
;
 Visible Light Induced Reversible Extrusion of Nitric Oxide from a Ruthenium(II)
 Nitrosyl Complex: a Facile Delivery of Nitric Oxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C48 H36 N O Ru S4 Si2, C16 H36 N, C H4 O'
_chemical_formula_sum            'C65 H76 N2 O2 Ru S4 Si2'
_chemical_formula_weight         1202.77
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                99.580(5)
_cell_angle_beta                 92.874(5)
_cell_angle_gamma                101.063(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4625(8)
_cell_length_b                   9.9173(7)
_cell_length_c                   16.7418(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1514.91(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.318
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_database_code               4100260
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 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
Ru1 Ru 0.20038(5) 1.00558(5) 0.55771(4) 0.01290(16) Uani 1 1 d . . .
S1 S 0.17113(19) 1.07258(17) 0.69556(10) 0.0127(4) Uani 1 1 d . . .
S2 S 0.34333(19) 1.22696(18) 0.56862(11) 0.0138(4) Uani 1 1 d . . .
S3 S 0.14202(19) 1.01993(17) 0.42322(10) 0.0142(4) Uani 1 1 d . . .
S4 S -0.0232(2) 0.85534(18) 0.54843(11) 0.0143(4) Uani 1 1 d . . .
Si1 Si 0.2418(2) 1.19714(19) 0.89894(11) 0.0112(4) Uani 1 1 d . . .
Si2 Si 0.0524(2) 0.91746(19) 0.21996(11) 0.0113(4) Uani 1 1 d . . .
N1 N 0.3185(7) 0.8957(6) 0.5498(4) 0.0159(13) Uani 1 1 d U . .
O1 O 0.3981(6) 0.8152(6) 0.5415(4) 0.0343(15) Uani 1 1 d . . .
C10 C 0.3030(8) 1.2226(7) 0.7308(4) 0.0102(12) Uani 1 1 d U . .
C11 C 0.3357(7) 1.2790(7) 0.8154(4) 0.0112(13) Uani 1 1 d U . .
C12 C 0.4431(7) 1.3998(7) 0.8383(4) 0.0138(13) Uani 1 1 d U . .
H12A H 0.4677 1.4366 0.8944 0.017 Uiso 1 1 calc R . .
C13 C 0.5146(7) 1.4672(7) 0.7812(4) 0.0141(13) Uani 1 1 d U . .
H13A H 0.5856 1.5502 0.7985 0.017 Uiso 1 1 calc R . .
C14 C 0.4832(7) 1.4144(7) 0.7000(4) 0.0131(13) Uani 1 1 d U . .
H14A H 0.5318 1.4623 0.6614 0.016 Uiso 1 1 calc R . .
C15 C 0.3820(7) 1.2926(7) 0.6732(4) 0.0096(12) Uani 1 1 d U . .
C20 C -0.0041(8) 0.8784(7) 0.3869(4) 0.0115(13) Uani 1 1 d U . .
C21 C -0.0434(7) 0.8374(7) 0.3031(4) 0.0120(13) Uani 1 1 d U . .
C22 C -0.1675(7) 0.7338(7) 0.2795(4) 0.0134(13) Uani 1 1 d U . .
H22A H -0.1951 0.7019 0.2232 0.016 Uiso 1 1 calc R . .
C23 C -0.2529(8) 0.6751(7) 0.3361(4) 0.0165(13) Uani 1 1 d U . .
H23A H -0.3401 0.6092 0.3179 0.020 Uiso 1 1 calc R . .
C24 C -0.2099(8) 0.7135(7) 0.4189(4) 0.0148(13) Uani 1 1 d U . .
H24A H -0.2660 0.6728 0.4575 0.018 Uiso 1 1 calc R . .
C25 C -0.0813(7) 0.8141(7) 0.4443(4) 0.0106(13) Uani 1 1 d U . .
C30 C 0.0468(8) 1.2093(7) 0.8994(4) 0.0112(15) Uani 1 1 d . . .
C31 C -0.0363(8) 1.1641(8) 0.9605(5) 0.0216(18) Uani 1 1 d . . .
H31A H 0.0051 1.1170 0.9977 0.026 Uiso 1 1 calc R . .
C32 C -0.1747(8) 1.1846(8) 0.9695(5) 0.0239(19) Uani 1 1 d . . .
H32A H -0.2262 1.1528 1.0123 0.029 Uiso 1 1 calc R . .
C33 C -0.2395(9) 1.2524(7) 0.9151(5) 0.0248(19) Uani 1 1 d . . .
H33A H -0.3353 1.2668 0.9202 0.030 Uiso 1 1 calc R . .
C34 C -0.1602(9) 1.2983(8) 0.8535(5) 0.0231(19) Uani 1 1 d . . .
H34A H -0.2018 1.3440 0.8156 0.028 Uiso 1 1 calc R . .
C35 C -0.0193(8) 1.2767(7) 0.8476(4) 0.0181(17) Uani 1 1 d . . .
H35A H 0.0336 1.3103 0.8057 0.022 Uiso 1 1 calc R . .
C40 C 0.2741(8) 1.0168(7) 0.8985(4) 0.0143(16) Uani 1 1 d . . .
C41 C 0.4097(8) 0.9891(7) 0.8783(4) 0.0168(17) Uani 1 1 d . . .
H41A H 0.4771 1.0592 0.8601 0.020 Uiso 1 1 calc R . .
C42 C 0.4477(10) 0.8628(8) 0.8841(5) 0.026(2) Uani 1 1 d . . .
H42A H 0.5403 0.8473 0.8704 0.031 Uiso 1 1 calc R . .
C43 C 0.3490(10) 0.7581(9) 0.9102(5) 0.027(2) Uani 1 1 d . . .
H43A H 0.3742 0.6717 0.9157 0.033 Uiso 1 1 calc R . .
C44 C 0.2155(10) 0.7828(8) 0.9276(5) 0.027(2) Uani 1 1 d . . .
H44A H 0.1479 0.7108 0.9440 0.032 Uiso 1 1 calc R . .
C45 C 0.1744(9) 0.9087(7) 0.9223(4) 0.0196(18) Uani 1 1 d . . .
H45A H 0.0804 0.9216 0.9345 0.024 Uiso 1 1 calc R . .
C50 C 0.3315(8) 1.3106(7) 0.9976(4) 0.0149(16) Uani 1 1 d . . .
C51 C 0.4355(8) 1.2739(9) 1.0465(5) 0.0220(19) Uani 1 1 d . . .
H51A H 0.4583 1.1842 1.0323 0.026 Uiso 1 1 calc R . .
C52 C 0.5069(10) 1.3625(9) 1.1147(5) 0.029(2) Uani 1 1 d . . .
H52A H 0.5782 1.3343 1.1465 0.035 Uiso 1 1 calc R . .
C53 C 0.4739(9) 1.4934(8) 1.1367(5) 0.0233(19) Uani 1 1 d . . .
H53A H 0.5223 1.5554 1.1838 0.028 Uiso 1 1 calc R . .
C54 C 0.3710(8) 1.5327(7) 1.0902(4) 0.0197(17) Uani 1 1 d . . .
H54A H 0.3486 1.6225 1.1049 0.024 Uiso 1 1 calc R . .
C55 C 0.2995(8) 1.4419(7) 1.0217(4) 0.0147(16) Uani 1 1 d . . .
H55A H 0.2271 1.4700 0.9907 0.018 Uiso 1 1 calc R . .
C60 C 0.2466(8) 0.9071(7) 0.2150(4) 0.0165(17) Uani 1 1 d . . .
C61 C 0.3167(8) 0.9364(7) 0.1450(4) 0.0165(16) Uani 1 1 d . . .
H61A H 0.2642 0.9627 0.1023 0.020 Uiso 1 1 calc R . .
C62 C 0.4588(8) 0.9277(7) 0.1378(5) 0.0221(19) Uani 1 1 d . . .
H62A H 0.5043 0.9515 0.0913 0.027 Uiso 1 1 calc R . .
C63 C 0.5358(9) 0.8847(7) 0.1975(5) 0.0216(18) Uani 1 1 d . . .
H63A H 0.6330 0.8757 0.1914 0.026 Uiso 1 1 calc R . .
C64 C 0.4714(8) 0.8551(7) 0.2655(5) 0.0174(17) Uani 1 1 d . . .
H64A H 0.5254 0.8264 0.3067 0.021 Uiso 1 1 calc R . .
C65 C 0.3319(8) 0.8655(7) 0.2756(4) 0.0155(17) Uani 1 1 d . . .
H65A H 0.2906 0.8448 0.3239 0.019 Uiso 1 1 calc R . .
C70 C -0.0407(7) 0.8081(7) 0.1218(4) 0.0103(15) Uani 1 1 d . . .
C71 C -0.1441(8) 0.8502(7) 0.0745(4) 0.0148(17) Uani 1 1 d . . .
H71A H -0.1628 0.9415 0.0893 0.018 Uiso 1 1 calc R . .
C72 C -0.2208(9) 0.7617(8) 0.0059(5) 0.027(2) Uani 1 1 d . . .
H72A H -0.2916 0.7918 -0.0252 0.033 Uiso 1 1 calc R . .
C73 C -0.1925(9) 0.6307(8) -0.0160(5) 0.0233(19) Uani 1 1 d . . .
H73A H -0.2443 0.5701 -0.0626 0.028 Uiso 1 1 calc R . .
C74 C -0.0891(8) 0.5847(8) 0.0289(5) 0.0228(18) Uani 1 1 d . . .
H74A H -0.0705 0.4935 0.0134 0.027 Uiso 1 1 calc R . .
C75 C -0.0142(8) 0.6738(7) 0.0964(5) 0.0177(17) Uani 1 1 d . . .
H75A H 0.0576 0.6433 0.1265 0.021 Uiso 1 1 calc R . .
C80 C 0.0171(8) 1.0976(7) 0.2225(4) 0.0119(16) Uani 1 1 d . . .
C81 C -0.1079(9) 1.1311(7) 0.2516(5) 0.0170(19) Uani 1 1 d . . .
H81A H -0.1679 1.0666 0.2778 0.020 Uiso 1 1 calc R . .
C82 C -0.1497(8) 1.2575(7) 0.2440(4) 0.0185(17) Uani 1 1 d . . .
H82A H -0.2368 1.2768 0.2646 0.022 Uiso 1 1 calc R . .
C83 C -0.0649(9) 1.3524(8) 0.2068(4) 0.0191(18) Uani 1 1 d . . .
H83A H -0.0935 1.4370 0.2005 0.023 Uiso 1 1 calc R . .
C84 C 0.0647(9) 1.3233(8) 0.1782(5) 0.024(2) Uani 1 1 d . . .
H84A H 0.1255 1.3893 0.1533 0.029 Uiso 1 1 calc R . .
C85 C 0.1044(9) 1.1972(7) 0.1861(4) 0.0156(17) Uani 1 1 d . . .
H85A H 0.1924 1.1785 0.1665 0.019 Uiso 1 1 calc R . .
N2 N 0.8795(6) 0.3351(6) 0.5397(3) 0.0138(13) Uani 1 1 d . . .
C90 C 0.9910(8) 0.3295(7) 0.4788(4) 0.0162(16) Uani 1 1 d . . .
H90A H 0.9485 0.2558 0.4317 0.019 Uiso 1 1 calc R . .
H90B H 1.0737 0.2992 0.5039 0.019 Uiso 1 1 calc R . .
C91 C 1.0503(8) 0.4623(8) 0.4462(4) 0.0205(18) Uani 1 1 d . . .
H91A H 1.0845 0.5413 0.4918 0.025 Uiso 1 1 calc R . .
H91B H 0.9738 0.4863 0.4119 0.025 Uiso 1 1 calc R . .
C92 C 1.1761(9) 0.4348(8) 0.3957(5) 0.028(2) Uani 1 1 d . . .
H92A H 1.1418 0.3537 0.3514 0.034 Uiso 1 1 calc R . .
H92B H 1.2528 0.4125 0.4307 0.034 Uiso 1 1 calc R . .
C93 C 1.2381(9) 0.5640(8) 0.3593(5) 0.032(2) Uani 1 1 d . . .
H93A H 1.3178 0.5449 0.3269 0.048 Uiso 1 1 calc R . .
H93B H 1.2739 0.6437 0.4033 0.048 Uiso 1 1 calc R . .
H93C H 1.1622 0.5857 0.3246 0.048 Uiso 1 1 calc R . .
C94 C 0.7455(7) 0.3753(7) 0.5027(4) 0.0171(16) Uani 1 1 d . . .
H94A H 0.6837 0.3979 0.5470 0.021 Uiso 1 1 calc R . .
H94B H 0.7773 0.4615 0.4803 0.021 Uiso 1 1 calc R . .
C95 C 0.6538(8) 0.2659(8) 0.4360(5) 0.0199(18) Uani 1 1 d . . .
H95A H 0.5968 0.1907 0.4603 0.024 Uiso 1 1 calc R . .
H95B H 0.7172 0.2238 0.3983 0.024 Uiso 1 1 calc R . .
C96 C 0.5517(8) 0.3337(8) 0.3893(5) 0.0202(18) Uani 1 1 d . . .
H96A H 0.4947 0.3817 0.4286 0.024 Uiso 1 1 calc R . .
H96B H 0.6106 0.4057 0.3635 0.024 Uiso 1 1 calc R . .
C97 C 0.4495(8) 0.2348(8) 0.3250(5) 0.0211(18) Uani 1 1 d . . .
H97A H 0.3894 0.2868 0.2978 0.032 Uiso 1 1 calc R . .
H97B H 0.3875 0.1652 0.3499 0.032 Uiso 1 1 calc R . .
H97C H 0.5045 0.1877 0.2850 0.032 Uiso 1 1 calc R . .
C98 C 0.8450(8) 0.1933(7) 0.5632(4) 0.0156(16) Uani 1 1 d . . .
H98A H 0.9352 0.1724 0.5861 0.019 Uiso 1 1 calc R . .
H98B H 0.8104 0.1229 0.5134 0.019 Uiso 1 1 calc R . .
C99 C 0.7308(8) 0.1770(7) 0.6253(4) 0.0163(16) Uani 1 1 d . . .
H99A H 0.7651 0.2441 0.6764 0.020 Uiso 1 1 calc R . .
H99B H 0.6395 0.1973 0.6035 0.020 Uiso 1 1 calc R . .
C100 C 0.7047(9) 0.0293(8) 0.6421(5) 0.0230(18) Uani 1 1 d . . .
H10A H 0.7975 0.0092 0.6618 0.028 Uiso 1 1 calc R . .
H10B H 0.6694 -0.0366 0.5906 0.028 Uiso 1 1 calc R . .
C101 C 0.5938(8) 0.0048(8) 0.7056(4) 0.0229(18) Uani 1 1 d . . .
H10C H 0.5797 -0.0925 0.7135 0.034 Uiso 1 1 calc R . .
H10D H 0.5015 0.0241 0.6863 0.034 Uiso 1 1 calc R . .
H10E H 0.6300 0.0671 0.7573 0.034 Uiso 1 1 calc R . .
C102 C 0.9376(8) 0.4498(7) 0.6133(4) 0.0190(17) Uani 1 1 d . . .
H10F H 0.9526 0.5414 0.5955 0.023 Uiso 1 1 calc R . .
H10G H 0.8638 0.4494 0.6532 0.023 Uiso 1 1 calc R . .
C103 C 1.0787(8) 0.4345(7) 0.6552(4) 0.0167(17) Uani 1 1 d . . .
H10H H 1.1533 0.4340 0.6158 0.020 Uiso 1 1 calc R . .
H10I H 1.0643 0.3448 0.6752 0.020 Uiso 1 1 calc R . .
C104 C 1.1304(8) 0.5577(7) 0.7278(5) 0.0198(18) Uani 1 1 d . . .
H10J H 1.0475 0.5731 0.7594 0.024 Uiso 1 1 calc R . .
H10K H 1.2035 0.5331 0.7642 0.024 Uiso 1 1 calc R . .
C105 C 1.1954(9) 0.6911(7) 0.6986(5) 0.030(2) Uani 1 1 d . . .
H10L H 1.2265 0.7665 0.7456 0.045 Uiso 1 1 calc R . .
H10M H 1.1229 0.7162 0.6631 0.045 Uiso 1 1 calc R . .
H10N H 1.2789 0.6766 0.6684 0.045 Uiso 1 1 calc R . .
O2 O 0.7866(10) 0.7126(7) 0.7008(5) 0.063(2) Uani 1 1 d . . .
H2 H 0.8013 0.7547 0.6614 0.094 Uiso 1 1 calc R . .
C2 C 0.8580(13) 0.8024(11) 0.7752(6) 0.060(3) Uani 1 1 d . . .
H2A H 0.9555 0.8472 0.7652 0.089 Uiso 1 1 calc R . .
H2B H 0.8641 0.7463 0.8177 0.089 Uiso 1 1 calc R . .
H2C H 0.8024 0.8743 0.7928 0.089 Uiso 1 1 calc R . .
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
Ru1 N1 1.699(5) . ?
Ru1 S2 2.3206(18) . ?
Ru1 S4 2.3235(19) . ?
Ru1 S3 2.3254(17) . ?
Ru1 S1 2.3384(18) . ?
S1 C10 1.743(7) . ?
S2 C15 1.757(7) . ?
S3 C20 1.771(7) . ?
S4 C25 1.758(7) . ?
Si1 C40 1.871(7) . ?
Si1 C30 1.873(8) . ?
Si1 C50 1.894(8) . ?
Si1 C11 1.905(7) . ?
Si2 C60 1.866(8) . ?
Si2 C80 1.873(7) . ?
Si2 C70 1.884(7) . ?
Si2 C21 1.899(7) . ?
N1 O1 1.195(7) . ?
C10 C11 1.429(9) . ?
C10 C15 1.437(9) . ?
C11 C12 1.399(9) . ?
C12 C13 1.386(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14A 0.9500 . ?
C20 C25 1.400(9) . ?
C20 C21 1.404(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.403(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.413(9) . ?
C24 H24A 0.9500 . ?
C30 C35 1.375(9) . ?
C30 C31 1.401(10) . ?
C31 C32 1.375(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.401(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.396(10) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C40 C41 1.409(10) . ?
C40 C45 1.410(10) . ?
C41 C42 1.384(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.401(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.368(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(10) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C50 C51 1.388(10) . ?
C50 C55 1.392(9) . ?
C51 C52 1.377(11) . ?
C51 H51A 0.9500 . ?
C52 C53 1.388(11) . ?
C52 H52A 0.9500 . ?
C53 C54 1.370(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.389(10) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C60 C61 1.419(10) . ?
C60 C65 1.427(9) . ?
C61 C62 1.374(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.379(10) . ?
C62 H62A 0.9500 . ?
C63 C64 1.365(11) . ?
C63 H63A 0.9500 . ?
C64 C65 1.361(10) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C70 C71 1.396(9) . ?
C70 C75 1.403(9) . ?
C71 C72 1.398(10) . ?
C71 H71A 0.9500 . ?
C72 C73 1.370(10) . ?
C72 H72A 0.9500 . ?
C73 C74 1.393(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.380(10) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C80 C81 1.379(10) . ?
C80 C85 1.403(10) . ?
C81 C82 1.408(10) . ?
C81 H81A 0.9500 . ?
C82 C83 1.369(10) . ?
C82 H82A 0.9500 . ?
C83 C84 1.402(11) . ?
C83 H83A 0.9500 . ?
C84 C85 1.398(10) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
N2 C98 1.503(8) . ?
N2 C90 1.506(9) . ?
N2 C102 1.529(9) . ?
N2 C94 1.532(8) . ?
C90 C91 1.528(9) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.534(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.537(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.522(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.532(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.496(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.541(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.513(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.547(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C103 1.522(9) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.557(10) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 C105 1.516(10) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
O2 C2 1.455(12) . ?
O2 H2 0.8400 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
