#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/79/4327985.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_4327985
loop_
_publ_author_name
'Michael I. Webb'
'Ryan A. Chard'
'Yaser M. Al-Jobory'
'Michael R. Jones'
'Edwin W. Y. Wong'
'Charles J. Walsby'
_publ_contact_author_address
; 
Walsby, Charles J.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       cwalsby@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Charles J. Walsby'
_publ_contact_author_phone       +1-778-782-4607
_publ_section_title
;
 Pyridine Analogues of the Antimetastatic Ru(III) Complex NAMI-A Targeting
 Non-Covalent Interactions with Albumin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              954
_journal_page_last               966
_journal_paper_doi               10.1021/ic202029e
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H17 Cl4 N1 Na1 O2.50 Ru1 S1'
_chemical_formula_sum            'C8 H17 Cl4 N Na O2.5 Ru S'
_chemical_formula_weight         465.16
_chemical_name_systematic        ?
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.8824(4)
_cell_length_b                   26.0265(5)
_cell_length_c                   11.4433(2)
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.31
_cell_volume                     7112.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28968
_diffrn_reflns_theta_full        28.791
_diffrn_reflns_theta_max         28.791
_diffrn_reflns_theta_min         2.123
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       red-orange
_exptl_crystal_F_000             3696.001
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.8772
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0123285
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.02P)² + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0567
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0559
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -15
_reflns_number_gt                4001
_reflns_number_total             4352
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      858.81
_oxford_refine_ls_r_factor_ref   0.0395
_oxford_refine_ls_scale          0.03537(19)
_oxford_reflns_number_all        4352
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic202029e_si_002_6.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C8 H17 Cl4 N1 Na1 O2.50 Ru1 S1'
_cod_database_code               4327985
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru -0.69612(5) -0.59793(4) -0.6712(8) 0.0267 1.0000 Uani . . . .
Cl1 Cl -0.73445(16) -0.61200(14) -0.4845(8) 0.0330 1.0000 Uani . . . .
Cl2 Cl -0.77345(16) -0.63685(18) -0.7600(9) 0.0411 1.0000 Uani . . . .
Cl3 Cl -0.65614(17) -0.58020(18) -0.8545(9) 0.0401 1.0000 Uani . . . .
Cl4 Cl -0.61754(18) -0.55772(16) -0.5864(9) 0.0419 1.0000 Uani . . . .
S1 S -0.65709(14) -0.67790(13) -0.6550(8) 0.0293 1.0000 Uani . . . .
Na1 Na -0.7921(3) -0.6993(2) -0.5529(10) 0.0413 1.0000 Uani . . . .
O1 O -0.6979(5) -0.7183(4) -0.6226(16) 0.0539 1.0000 Uani . . . .
O2 O -0.75000(3) -0.75000(3) -0.395(2) 0.0717 1.0000 Uani S T . .
C11 C -0.6030(7) -0.6811(7) -0.5500(18) 0.0414 1.0000 Uani . . . .
C12 C -0.6219(8) -0.6990(7) -0.783(2) 0.0467 1.0000 Uani . . . .
N1 N -0.7364(6) -0.5240(5) -0.6713(16) 0.0308 0.79(2) Uani D . P 1
C1 C -0.7720(7) -0.5123(6) -0.7586(17) 0.0377 0.79(2) Uani D . P 1
C2 C -0.8011(7) -0.4664(7) -0.7609(15) 0.0484 0.79(2) Uani D . P 1
C3 C -0.7930(8) -0.4317(6) -0.6712(19) 0.0587 0.79(2) Uani D . P 1
C4 C -0.7561(7) -0.4435(6) -0.5822(15) 0.0514 0.79(2) Uani D . P 1
C5 C -0.7281(6) -0.4898(6) -0.5842(15) 0.0359 0.79(2) Uani D . P 1
C6 C -0.8262(9) -0.3792(8) -0.671(3) 0.1105 0.79(2) Uani D . P 1
N101 N -0.7487(17) -0.5316(14) -0.705(4) 0.0308 0.21(2) Uani D . P 2
C101 C -0.7843(19) -0.5271(15) -0.796(4) 0.0377 0.21(2) Uani D . P 2
C102 C -0.8195(15) -0.4855(18) -0.804(3) 0.0484 0.21(2) Uani D . P 2
C103 C -0.8179(16) -0.4478(15) -0.719(4) 0.0587 0.21(2) Uani D . P 2
C104 C -0.7819(18) -0.4525(15) -0.626(3) 0.0514 0.21(2) Uani D . P 2
C106 C -0.8588(19) -0.3997(18) -0.728(7) 0.1105 0.21(2) Uani D . P 2
C105 C -0.7466(15) -0.4944(18) -0.620(3) 0.0359 0.21(2) Uani D . P 2
O100 O -0.8053(6) -0.7302(7) -0.047(2) 0.0890 1.0000 Uani . . . .
H11 H -0.7768 -0.5353 -0.8196 0.09(3) 0.79(2) Uiso R . P 1
H21 H -0.8260 -0.4593 -0.8213 0.10(3) 0.79(2) Uiso R . P 1
H41 H -0.7496 -0.4204 -0.5220 0.10(3) 0.79(2) Uiso R . P 1
H51 H -0.7042 -0.4984 -0.5226 0.08(3) 0.79(2) Uiso R . P 1
H62 H -0.8370 -0.3703 -0.5931 0.21(3) 0.79(2) Uiso R . P 1
H61 H -0.8589 -0.3823 -0.7196 0.21(3) 0.79(2) Uiso R . P 1
H63 H -0.8018 -0.3528 -0.7009 0.21(3) 0.79(2) Uiso R . P 1
H1011 H -0.7856 -0.5519 -0.8540 0.09(3) 0.21(2) Uiso R . P 2
H1021 H -0.8441 -0.4816 -0.8661 0.10(3) 0.21(2) Uiso R . P 2
H1041 H -0.7799 -0.4277 -0.5683 0.10(3) 0.21(2) Uiso R . P 2
H1061 H -0.8672 -0.3883 -0.6410 0.21(3) 0.21(2) Uiso R . P 2
H1063 H -0.8956 -0.4112 -0.7727 0.21(3) 0.21(2) Uiso R . P 2
H1062 H -0.8358 -0.3716 -0.7743 0.21(3) 0.21(2) Uiso R . P 2
H1051 H -0.7222 -0.4987 -0.5573 0.08(3) 0.21(2) Uiso R . P 2
H121 H -0.6070 -0.7324 -0.7698 0.10(3) 1.0000 Uiso R . . .
H122 H -0.6472 -0.7001 -0.8468 0.10(3) 1.0000 Uiso R . . .
H123 H -0.5923 -0.6758 -0.7999 0.10(3) 1.0000 Uiso R . . .
H111 H -0.5883 -0.7150 -0.5468 0.09(3) 1.0000 Uiso R . . .
H112 H -0.6176 -0.6720 -0.4757 0.09(3) 1.0000 Uiso R . . .
H113 H -0.5741 -0.6578 -0.5711 0.09(3) 1.0000 Uiso R . . .
H22 H -0.7758 -0.7681 -0.3474 0.12(3) 1.0000 Uiso R . . .
H23 H -0.7242 -0.7319 -0.3474 0.12(3) 1.0000 Uiso R . . .
H1001 H -0.8423 -0.7212 -0.0243 0.14(3) 1.0000 Uiso R . . .
H1002 H -0.7838 -0.7375 0.0213 0.14(3) 1.0000 Uiso R . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 Cl2 . 91.15(15) yes
Cl1 . Ru1 Cl3 . 177.33(16) yes
Cl2 . Ru1 Cl3 . 91.01(17) yes
Cl1 . Ru1 Cl4 . 90.32(16) yes
Cl2 . Ru1 Cl4 . 178.47(19) yes
Cl3 . Ru1 Cl4 . 87.51(17) yes
Cl1 . Ru1 S1 . 86.75(15) yes
Cl2 . Ru1 S1 . 87.87(15) yes
Cl3 . Ru1 S1 . 94.90(16) yes
Cl4 . Ru1 S1 . 92.65(15) yes
Cl1 . Ru1 N1 . 88.0(5) yes
Cl2 . Ru1 N1 . 91.9(5) yes
Cl3 . Ru1 N1 . 90.3(5) yes
Cl4 . Ru1 N1 . 87.7(5) yes
S1 . Ru1 N1 . 174.8(5) yes
Ru1 . Cl1 Na1 . 93.7(2) yes
Ru1 . Cl2 Na1 . 90.5(2) yes
Ru1 . Cl3 Na1 10_534 104.6(2) yes
Ru1 . Cl4 Na1 10_534 99.3(2) yes
Ru1 . S1 O1 . 113.5(5) yes
Ru1 . S1 C11 . 113.4(6) yes
O1 . S1 C11 . 106.1(9) yes
Ru1 . S1 C12 . 114.1(7) yes
O1 . S1 C12 . 107.3(9) yes
C11 . S1 C12 . 101.5(9) yes
O1 14_334 Na1 Cl1 . 156.2(4) yes
O1 14_334 Na1 Na1 14_334 47.3(3) yes
Cl1 . Na1 Na1 14_334 110.6(3) yes
O1 14_334 Na1 Cl3 12_435 94.5(4) yes
Cl1 . Na1 Cl3 12_435 107.9(2) yes
Na1 14_334 Na1 Cl3 12_435 141.5(3) yes
O1 14_334 Na1 Cl2 . 104.7(5) yes
Cl1 . Na1 Cl2 . 72.30(19) yes
Na1 14_334 Na1 Cl2 . 110.6(2) yes
Cl3 12_435 Na1 Cl2 . 80.2(2) yes
O1 14_334 Na1 Cl4 12_435 105.9(4) yes
Cl1 . Na1 Cl4 12_435 90.8(2) yes
Na1 14_334 Na1 Cl4 12_435 113.77(18) yes
Cl3 12_435 Na1 Cl4 12_435 66.15(19) yes
Cl2 . Na1 Cl4 12_435 135.6(3) yes
O1 14_334 Na1 O1 . 78.1(5) yes
Cl1 . Na1 O1 . 78.5(3) yes
Na1 14_334 Na1 O1 . 43.9(3) yes
Cl3 12_435 Na1 O1 . 149.0(5) yes
Cl2 . Na1 O1 . 72.9(4) yes
O1 14_334 Na1 O2 . 78.2(5) yes
Cl1 . Na1 O2 . 91.7(3) yes
Na1 14_334 Na1 O2 . 47.4(5) yes
Cl3 12_435 Na1 O2 . 132.8(4) yes
Cl2 . Na1 O2 . 146.9(4) yes
Cl4 12_435 Na1 O1 . 144.9(5) yes
Cl4 12_435 Na1 O2 . 71.3(5) yes
O1 . Na1 O2 . 75.7(5) yes
Na1 14_334 O1 Na1 . 88.8(5) yes
Na1 14_334 O1 S1 . 144.8(8) yes
Na1 . O1 S1 . 123.0(7) yes
H23 14_334 O2 H22 14_334 109.5 no
H23 14_334 O2 Na1 14_334 115.1 no
H22 14_334 O2 Na1 14_334 115.2 no
H23 14_334 O2 Na1 . 115.2 no
H22 14_334 O2 Na1 . 115.1 no
Na1 14_334 O2 Na1 . 85.2(10) yes
H22 14_334 O2 H22 . 109.5 no
Na1 14_334 O2 H22 . 115.1 no
Na1 . O2 H22 . 115.2 no
H23 14_334 O2 H23 . 109.5 no
Na1 14_334 O2 H23 . 115.2 no
Na1 . O2 H23 . 115.1 no
H22 . O2 H23 . 109.5 no
S1 . C11 H111 . 110.0 no
S1 . C11 H112 . 109.2 no
H111 . C11 H112 . 109.5 no
S1 . C11 H113 . 109.2 no
H111 . C11 H113 . 109.5 no
H112 . C11 H113 . 109.5 no
S1 . C12 H121 . 109.3 no
S1 . C12 H122 . 110.1 no
H121 . C12 H122 . 109.5 no
S1 . C12 H123 . 108.9 no
H121 . C12 H123 . 109.5 no
H122 . C12 H123 . 109.5 no
Ru1 . N1 C1 . 119.1(11) yes
Ru1 . N1 C5 . 121.5(12) yes
C1 . N1 C5 . 119.4(13) yes
N1 . C1 C2 . 121.8(15) yes
N1 . C1 H11 . 119.2 no
C2 . C1 H11 . 118.9 no
C1 . C2 C3 . 118.8(15) yes
C1 . C2 H21 . 120.6 no
C3 . C2 H21 . 120.6 no
C2 . C3 C4 . 119.3(13) yes
C2 . C3 C6 . 119.8(17) yes
C4 . C3 C6 . 120.9(16) yes
C3 . C4 C5 . 119.5(13) yes
C3 . C4 H41 . 120.6 no
C5 . C4 H41 . 119.8 no
C4 . C5 N1 . 121.1(14) yes
C4 . C5 H51 . 119.5 no
N1 . C5 H51 . 119.4 no
C3 . C6 H62 . 110.1 no
C3 . C6 H61 . 109.6 no
H62 . C6 H61 . 109.9 no
C3 . C6 H63 . 108.2 no
H62 . C6 H63 . 108.7 no
H61 . C6 H63 . 110.4 no
Ru1 . N101 C101 . 125(3) yes
Ru1 . N101 C105 . 115(3) yes
C101 . N101 C105 . 121(2) yes
N101 . C101 C102 . 120(2) yes
N101 . C101 H1011 . 121.2 no
C102 . C101 H1011 . 118.6 no
C101 . C102 C103 . 119.8(20) yes
C101 . C102 H1021 . 121.5 no
C103 . C102 H1021 . 118.7 no
C102 . C103 C104 . 119.9(15) yes
C102 . C103 C106 . 120(2) yes
C104 . C103 C106 . 120(2) yes
C103 . C104 C105 . 119.6(17) yes
C103 . C104 H1041 . 121.5 no
C105 . C104 H1041 . 118.9 no
C103 . C106 H1061 . 106.1 no
C103 . C106 H1063 . 108.5 no
H1061 . C106 H1063 . 112.1 no
C103 . C106 H1062 . 104.9 no
H1061 . C106 H1062 . 112.2 no
H1063 . C106 H1062 . 112.5 no
C104 . C105 N101 . 119.9(20) yes
C104 . C105 H1051 . 121.4 no
N101 . C105 H1051 . 118.6 no
H1001 . O100 H1002 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Cl1 . 2.353(4) yes
Ru1 Cl2 . 2.339(4) yes
Ru1 Cl3 . 2.351(4) yes
Ru1 Cl4 . 2.357(4) yes
Ru1 S1 . 2.288(3) yes
Ru1 N1 . 2.151(14) yes
Cl1 Na1 . 2.769(7) yes
Cl2 Na1 . 2.908(9) yes
Cl3 Na1 10_534 2.891(8) yes
Cl4 Na1 10_534 3.069(9) yes
S1 O1 . 1.479(12) yes
S1 C11 . 1.766(18) yes
S1 C12 . 1.774(19) yes
Na1 O1 14_334 2.301(13) yes
Na1 Na1 14_334 3.317(13) yes
Na1 O1 . 2.438(14) yes
Na1 O2 . 2.45(2) yes
O2 H23 14_334 0.950 no
O2 H22 14_334 0.950 no
O2 H22 . 0.950 no
O2 H23 . 0.950 no
C11 H111 . 0.950 no
C11 H112 . 0.950 no
C11 H113 . 0.950 no
C12 H121 . 0.950 no
C12 H122 . 0.950 no
C12 H123 . 0.950 no
N1 C1 . 1.35(3) yes
N1 C5 . 1.351(19) yes
C1 C2 . 1.380(19) yes
C1 H11 . 0.926 no
C2 C3 . 1.382(19) yes
C2 H21 . 0.931 no
C3 C4 . 1.381(19) yes
C3 C6 . 1.579(19) yes
C4 C5 . 1.379(19) yes
C4 H41 . 0.928 no
C5 H51 . 0.934 no
C6 H62 . 0.959 no
C6 H61 . 0.960 no
C6 H63 . 0.963 no
N101 C101 . 1.35(6) yes
N101 C105 . 1.37(3) yes
C101 C102 . 1.38(3) yes
C101 H1011 . 0.930 no
C102 C103 . 1.38(2) yes
C102 H1021 . 0.931 no
C103 C104 . 1.37(2) yes
C103 C106 . 1.59(2) yes
C104 C105 . 1.38(2) yes
C104 H1041 . 0.927 no
C106 H1061 . 1.057 no
C106 H1063 . 1.061 no
C106 H1062 . 1.056 no
C105 H1051 . 0.931 no
O100 H1001 . 0.950 no
O100 H1002 . 0.950 no
