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#$Date: 2020-08-06 17:03:59 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704555.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_7704555
loop_
_publ_author_name
'Watanabe, Lara K.'
'Wrixon, Justin D.'
'Ahmed, Zeinab S.'
'Hayward, John J.'
'Abbasi, Parisa'
'Pilkington, Melanie'
'Macdonald, Charles L. B.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Oxidative addition of tetrathiocins to palladium(0) and platinum(0): a
 route to dithiolate coordination complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9086
_journal_page_last               9093
_journal_paper_doi               10.1039/d0dt01678k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H28 O2 P2 Pd S2'
_chemical_formula_sum            'C33 H28 O2 P2 Pd S2'
_chemical_formula_weight         689.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.308(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.053(5)
_cell_length_b                   12.788(6)
_cell_length_c                   20.727(9)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.45
_cell_volume                     2906(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  '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  0.0718
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.697
_diffrn_reflns_theta_min         1.981
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       rod
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+1.3641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5324
_reflns_number_total             6654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01678k2.cif
_cod_data_source_block           JW007
_cod_depositor_comments
'Adding full bibliography for 7704546--7704563.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704555
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.61418(2) 0.58321(2) 0.17502(2) 0.01400(8) Uani 1 1 d . . . . .
S1 S 0.46586(8) 0.70658(7) 0.18429(4) 0.01942(19) Uani 1 1 d . . . . .
P1 P 0.76900(8) 0.47052(7) 0.16978(4) 0.01686(19) Uani 1 1 d . . . . .
O1 O 0.6013(3) 1.0778(2) 0.04438(14) 0.0358(7) Uani 1 1 d . . . . .
P2 P 0.52532(8) 0.44986(7) 0.22580(4) 0.01593(19) Uani 1 1 d . . . . .
S2 S 0.71234(8) 0.70016(7) 0.11664(4) 0.0210(2) Uani 1 1 d . . . . .
O2 O 0.4227(3) 1.0838(2) 0.09108(14) 0.0378(7) Uani 1 1 d . . . . .
C11 C 0.5106(3) 0.8133(3) 0.13975(16) 0.0185(7) Uani 1 1 d . . . . .
C12 C 0.6177(3) 0.8104(3) 0.11096(16) 0.0212(8) Uani 1 1 d . . . . .
C13 C 0.6566(3) 0.8988(3) 0.07823(17) 0.0257(8) Uani 1 1 d . . . . .
H13 H 0.729768 0.897588 0.058613 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5855(3) 0.9852(3) 0.07596(17) 0.0255(8) Uani 1 1 d . . . . .
C15 C 0.4784(3) 0.9882(3) 0.10356(18) 0.0248(8) Uani 1 1 d . . . . .
C16 C 0.4381(3) 0.9042(3) 0.13546(17) 0.0242(8) Uani 1 1 d . . . . .
H16 H 0.363874 0.907008 0.154059 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5126(4) 1.1466(3) 0.0662(2) 0.0340(10) Uani 1 1 d . . . . .
H17A H 0.552028 1.193523 0.100675 0.041 Uiso 1 1 calc R U . . .
H17B H 0.474491 1.190082 0.029680 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9187(3) 0.5282(3) 0.17629(18) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.9724(3) 0.5660(3) 0.2355(2) 0.0300(9) Uani 1 1 d . . . . .
H22 H 0.933178 0.556510 0.273333 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0831(4) 0.6175(3) 0.2399(2) 0.0417(12) Uani 1 1 d . . . . .
H23 H 1.120322 0.642859 0.280748 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1387(4) 0.6318(3) 0.1855(3) 0.0484(13) Uani 1 1 d . . . . .
H24 H 1.214454 0.667800 0.188568 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0867(4) 0.5951(3) 0.1267(3) 0.0445(12) Uani 1 1 d . . . . .
H25 H 1.126544 0.605253 0.089155 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9764(4) 0.5433(3) 0.1215(2) 0.0341(10) Uani 1 1 d . . . . .
H26 H 0.940198 0.517938 0.080460 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7574(3) 0.3888(3) 0.09790(17) 0.0211(8) Uani 1 1 d . . . . .
C32 C 0.8274(3) 0.2978(3) 0.09802(18) 0.0258(8) Uani 1 1 d . . . . .
H32 H 0.881316 0.279115 0.135662 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7407(4) 0.2626(3) -0.01120(19) 0.0316(9) Uani 1 1 d . . . . .
H34 H 0.734401 0.218862 -0.048515 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8182(4) 0.2352(3) 0.04362(19) 0.0304(9) Uani 1 1 d . . . . .
H33 H 0.865347 0.173109 0.043825 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6722(4) 0.3527(3) -0.01243(18) 0.0319(10) Uani 1 1 d . . . . .
H35 H 0.619374 0.371474 -0.050457 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6810(3) 0.4157(3) 0.04220(16) 0.0229(8) Uani 1 1 d . . . . .
H36 H 0.634228 0.478104 0.041491 0.027 Uiso 1 1 calc R U . . .
C41 C 0.4864(3) 0.4656(3) 0.30769(16) 0.0182(7) Uani 1 1 d . . . . .
C42 C 0.4120(4) 0.5486(3) 0.31984(18) 0.0280(9) Uani 1 1 d . . . . .
H42 H 0.392272 0.600486 0.287434 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3661(4) 0.5565(3) 0.37896(19) 0.0308(9) Uani 1 1 d . . . . .
H43 H 0.313012 0.612454 0.386364 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4729(4) 0.4021(3) 0.41543(19) 0.0356(10) Uani 1 1 d . . . . .
H45 H 0.494757 0.351789 0.448556 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5171(4) 0.3931(3) 0.35622(18) 0.0285(9) Uani 1 1 d . . . . .
H46 H 0.569062 0.336297 0.348896 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3853(3) 0.4023(3) 0.17974(16) 0.0173(7) Uani 1 1 d . . . . .
C52 C 0.3784(3) 0.3979(3) 0.11226(17) 0.0240(8) Uani 1 1 d . . . . .
H52 H 0.446048 0.420433 0.091774 0.029 Uiso 1 1 calc R U . . .
C53 C 0.2759(4) 0.3615(3) 0.07489(19) 0.0307(9) Uani 1 1 d . . . . .
H53 H 0.273298 0.357847 0.028954 0.037 Uiso 1 1 calc R U . . .
C54 C 0.1759(3) 0.3301(3) 0.10422(19) 0.0295(9) Uani 1 1 d . . . . .
H54 H 0.104139 0.305835 0.078471 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1812(3) 0.3344(3) 0.17089(19) 0.0274(9) Uani 1 1 d . . . . .
H55 H 0.112847 0.312635 0.190997 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2852(3) 0.3700(3) 0.20908(18) 0.0226(8) Uani 1 1 d . . . . .
H56 H 0.288141 0.372239 0.255061 0.027 Uiso 1 1 calc R U . . .
C61 C 0.7621(3) 0.3781(3) 0.23648(16) 0.0190(7) Uani 1 1 d . . . . .
H61A H 0.819646 0.319496 0.233462 0.023 Uiso 1 1 calc R U . . .
H61B H 0.782838 0.413232 0.279008 0.023 Uiso 1 1 calc R U . . .
C62 C 0.6312(3) 0.3387(3) 0.22878(17) 0.0182(7) Uani 1 1 d . . . . .
H62A H 0.619060 0.292743 0.265834 0.022 Uiso 1 1 calc R U . . .
H62B H 0.614677 0.297346 0.188255 0.022 Uiso 1 1 calc R U . . .
C44 C 0.3974(4) 0.4837(3) 0.42650(18) 0.0300(9) Uani 1 1 d . . . . .
H44 H 0.366944 0.489642 0.467191 0.036 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
P1 Pd S2 88.75(4) . . ?
P1 Pd P2 85.33(4) . . ?
S2 Pd P2 172.75(3) . . ?
P1 Pd S1 175.88(3) . . ?
S2 Pd S1 89.24(4) . . ?
P2 Pd S1 96.92(4) . . ?
C11 S1 Pd 103.75(12) . . ?
C21 P1 C31 105.44(16) . . ?
C21 P1 C61 109.53(16) . . ?
C31 P1 C61 104.10(17) . . ?
C21 P1 Pd 115.56(12) . . ?
C31 P1 Pd 115.75(12) . . ?
C61 P1 Pd 105.81(11) . . ?
C14 O1 C17 104.2(3) . . ?
C41 P2 C51 103.96(16) . . ?
C41 P2 C62 106.28(16) . . ?
C51 P2 C62 104.81(15) . . ?
C41 P2 Pd 120.92(11) . . ?
C51 P2 Pd 113.22(11) . . ?
C62 P2 Pd 106.42(11) . . ?
C12 S2 Pd 104.06(12) . . ?
C15 O2 C17 104.6(3) . . ?
C12 C11 C16 120.2(3) . . ?
C12 C11 S1 121.1(3) . . ?
C16 C11 S1 118.6(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 S2 121.7(3) . . ?
C13 C12 S2 117.4(3) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C13 C14 O1 127.7(4) . . ?
C13 C14 C15 122.3(3) . . ?
O1 C14 C15 109.9(3) . . ?
C16 C15 O2 128.5(3) . . ?
C16 C15 C14 121.9(3) . . ?
O2 C15 C14 109.5(3) . . ?
C15 C16 C11 117.5(3) . . ?
C15 C16 H16 121.3 . . ?
C11 C16 H16 121.3 . . ?
O2 C17 O1 107.8(3) . . ?
O2 C17 H17A 110.2 . . ?
O1 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
O1 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 P1 119.8(3) . . ?
C26 C21 P1 120.7(3) . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P1 121.0(3) . . ?
C32 C31 P1 119.8(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 P2 122.8(3) . . ?
C42 C41 P2 118.2(3) . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.6(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 P2 122.8(3) . . ?
C52 C51 P2 118.4(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 119.7(3) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C62 C61 P1 105.4(2) . . ?
C62 C61 H61A 110.7 . . ?
P1 C61 H61A 110.7 . . ?
C62 C61 H61B 110.7 . . ?
P1 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
C61 C62 P2 109.9(2) . . ?
C61 C62 H62A 109.7 . . ?
P2 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
P2 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
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
Pd P1 2.2503(12) . ?
Pd S2 2.2831(11) . ?
Pd P2 2.2897(11) . ?
Pd S1 2.3008(11) . ?
S1 C11 1.754(3) . ?
P1 C21 1.801(4) . ?
P1 C31 1.811(4) . ?
P1 C61 1.828(4) . ?
O1 C14 1.375(4) . ?
O1 C17 1.433(5) . ?
P2 C41 1.815(4) . ?
P2 C51 1.817(3) . ?
P2 C62 1.837(3) . ?
S2 C12 1.750(4) . ?
O2 C15 1.379(4) . ?
O2 C17 1.424(5) . ?
C11 C12 1.392(5) . ?
C11 C16 1.409(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.353(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C15 C16 1.366(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.381(5) . ?
C21 C26 1.385(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.384(5) . ?
C31 C32 1.398(5) . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C34 C35 1.377(6) . ?
C34 C33 1.378(5) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.379(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(5) . ?
C43 H43 0.9500 . ?
C45 C44 1.373(5) . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.391(5) . ?
C51 C52 1.392(5) . ?
C52 C53 1.370(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.521(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C44 H44 0.9500 . ?
