#------------------------------------------------------------------------------
#$Date: 2017-09-12 06:37:44 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/61/4126196.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_4126196
loop_
_publ_author_name
'Liu, Xuncheng'
'He, Bo'
'Anderson, Christopher L.'
'Kang, Jun'
'Chen, Teresa'
'Chen, Jinxiang'
'Feng, Shizhen'
'Zhang, Lianjie'
'Kolaczkowski, Matthew A.'
'Teat, Simon J.'
'Brady, Michael A.'
'Zhu, Chenhui'
'Wang, Lin-Wang'
'Chen, Junwu'
'Liu, Yi'
_publ_section_title
;
 para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient
 Stable Building Block for High-Performance Low Band Gap Polymers.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8355
_journal_page_last               8363
_journal_paper_doi               10.1021/jacs.7b04031
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C38 H44 Br2 N2 O2 S4'
_chemical_formula_weight         848.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.927(3)
_cell_angle_beta                 81.604(3)
_cell_angle_gamma                76.840(3)
_cell_formula_units_Z            1
_cell_length_a                   5.5076(3)
_cell_length_b                   11.9030(7)
_cell_length_c                   14.5103(8)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      2.44
_cell_volume                     916.14(9)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12087
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.666
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       Lath
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0356
_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)+(0.0346P)²+0.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4448
_reflns_number_total             5555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04031_si_004.cif
_cod_data_source_block           dibr_a
_cod_depositor_comments
'Adding full bibliography for 4126195--4126196.cif.'
_cod_database_code               4126196
_shelx_shelxl_version_number     2014/7
_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   0.460
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_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_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
Br1 Br -1.18805(4) 0.67641(2) 0.77330(2) 0.02674(7) Uani 1 1 d . . . . .
S1 S -0.16392(8) 0.24966(4) 0.57516(3) 0.01677(10) Uani 1 1 d . . . . .
O1 O 0.5192(3) 0.03039(13) 0.67968(10) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.3013(3) 0.07605(13) 0.55528(12) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.4983(4) 0.02039(15) 0.58933(14) 0.0178(4) Uani 1 1 d . . . . .
S2 S -0.89324(9) 0.49463(4) 0.62626(4) 0.02068(11) Uani 1 1 d . . . . .
C2 C 0.2900(3) 0.05844(15) 0.46266(14) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.0855(3) 0.11322(16) 0.42221(14) 0.0170(4) Uani 1 1 d . . . . .
H3A H 0.0854 0.0950 0.3593 0.020 Uiso 1 1 calc R U . . .
C4 C -0.1295(3) 0.19526(15) 0.46412(14) 0.0167(4) Uani 1 1 d . . . . .
C5 C -0.3380(3) 0.24458(16) 0.42122(14) 0.0173(4) Uani 1 1 d . . . . .
H5A H -0.3557 0.2258 0.3601 0.021 Uiso 1 1 calc R U . . .
C6 C -0.5208(4) 0.32476(16) 0.47587(15) 0.0186(4) Uani 1 1 d . . . . .
H6A H -0.6746 0.3651 0.4559 0.022 Uiso 1 1 calc R U . . .
C7 C -0.4538(3) 0.33881(15) 0.56136(14) 0.0158(3) Uani 1 1 d . . . . .
C8 C -0.5893(3) 0.41692(16) 0.63422(14) 0.0172(4) Uani 1 1 d . . . . .
C9 C -0.5112(4) 0.44470(18) 0.71383(15) 0.0219(4) Uani 1 1 d . . . . .
H9A H -0.3502 0.4107 0.7310 0.026 Uiso 1 1 calc R U . . .
C10 C -0.6911(4) 0.52844(19) 0.76821(16) 0.0239(4) Uani 1 1 d . . . . .
H10A H -0.6655 0.5566 0.8253 0.029 Uiso 1 1 calc R U . . .
C11 C -0.9053(4) 0.56340(16) 0.72824(15) 0.0202(4) Uani 1 1 d . . . . .
C12 C 0.2988(9) 0.1039(5) 0.7330(4) 0.0204(8) Uani 0.753(5) 1 d . . P A 1
H12A H 0.1429 0.0811 0.7229 0.024 Uiso 0.753(5) 1 calc R U P A 1
H12B H 0.2857 0.1858 0.7134 0.024 Uiso 0.753(5) 1 calc R U P A 1
C13 C 0.3367(5) 0.0871(2) 0.8349(2) 0.0232(6) Uani 0.753(5) 1 d . . P A 1
H13A H 0.4898 0.1157 0.8424 0.028 Uiso 0.753(5) 1 calc R U P A 1
C14 C 0.1139(7) 0.1592(3) 0.8971(3) 0.0258(7) Uani 0.753(5) 1 d . . P A 1
H14A H -0.0374 0.1288 0.8936 0.031 Uiso 0.753(5) 1 calc R U P A 1
H14B H 0.1489 0.1494 0.9625 0.031 Uiso 0.753(5) 1 calc R U P A 1
C15 C 0.0558(8) 0.2870(3) 0.8724(3) 0.0409(10) Uani 0.753(5) 1 d . U P A 1
H15A H -0.0224 0.2988 0.8144 0.049 Uiso 0.753(5) 1 calc R U P A 1
H15B H 0.2157 0.3134 0.8600 0.049 Uiso 0.753(5) 1 calc R U P A 1
C16 C -0.1195(17) 0.3612(4) 0.9483(5) 0.057(2) Uani 0.753(5) 1 d . U P A 1
H16A H -0.1357 0.4434 0.9294 0.068 Uiso 0.753(5) 1 calc R U P A 1
H16B H -0.0416 0.3488 1.0064 0.068 Uiso 0.753(5) 1 calc R U P A 1
C17 C -0.3869(9) 0.3359(4) 0.9691(3) 0.0576(14) Uani 0.753(5) 1 d . U P A 1
H17A H -0.4877 0.3867 1.0183 0.086 Uiso 0.753(5) 1 calc R U P A 1
H17B H -0.4680 0.3500 0.9125 0.086 Uiso 0.753(5) 1 calc R U P A 1
H17C H -0.3737 0.2553 0.9896 0.086 Uiso 0.753(5) 1 calc R U P A 1
C18 C 0.3847(9) -0.0412(3) 0.8653(3) 0.0321(9) Uani 0.753(5) 1 d . . P A 1
H18A H 0.5510 -0.0810 0.8333 0.039 Uiso 0.753(5) 1 calc R U P A 1
H18B H 0.3939 -0.0465 0.9331 0.039 Uiso 0.753(5) 1 calc R U P A 1
C19 C 0.1908(9) -0.1047(3) 0.8459(3) 0.0434(10) Uani 0.753(5) 1 d . . P A 1
H19A H 0.2373 -0.1851 0.8676 0.065 Uiso 0.753(5) 1 calc R U P A 1
H19B H 0.0257 -0.0678 0.8788 0.065 Uiso 0.753(5) 1 calc R U P A 1
H19C H 0.1831 -0.1024 0.7788 0.065 Uiso 0.753(5) 1 calc R U P A 1
C12' C 0.369(3) 0.1207(14) 0.7388(13) 0.023(3) Uani 0.247(5) 1 d . . P A 2
H12C H 0.2930 0.1880 0.7013 0.028 Uiso 0.247(5) 1 calc R U P A 2
H12D H 0.4724 0.1461 0.7806 0.028 Uiso 0.247(5) 1 calc R U P A 2
C13' C 0.1674(15) 0.0662(7) 0.7944(6) 0.0188(18) Uani 0.247(5) 1 d . . P A 2
H13B H 0.0426 0.0598 0.7524 0.023 Uiso 0.247(5) 1 calc R U P A 2
C14' C 0.029(2) 0.1461(9) 0.8758(8) 0.023(2) Uani 0.247(5) 1 d . . P A 2
H14C H -0.0943 0.1079 0.9145 0.028 Uiso 0.247(5) 1 calc R U P A 2
H14D H 0.1523 0.1573 0.9156 0.028 Uiso 0.247(5) 1 calc R U P A 2
C15' C -0.110(3) 0.2643(9) 0.8418(8) 0.043(3) Uani 0.247(5) 1 d . U P A 2
H15C H -0.2270 0.2533 0.7990 0.051 Uiso 0.247(5) 1 calc R U P A 2
H15D H 0.0134 0.3049 0.8066 0.051 Uiso 0.247(5) 1 calc R U P A 2
C16' C -0.263(4) 0.3407(13) 0.9255(10) 0.053(4) Uani 0.247(5) 1 d . U P A 2
H16C H -0.3795 0.4075 0.9004 0.064 Uiso 0.247(5) 1 calc R U P A 2
H16D H -0.3668 0.2946 0.9659 0.064 Uiso 0.247(5) 1 calc R U P A 2
C17' C -0.123(7) 0.379(3) 0.9763(19) 0.097(10) Uani 0.247(5) 1 d . U P A 2
H17D H -0.2304 0.4255 1.0267 0.146 Uiso 0.247(5) 1 calc R U P A 2
H17E H -0.0100 0.3134 1.0030 0.146 Uiso 0.247(5) 1 calc R U P A 2
H17F H -0.0227 0.4265 0.9374 0.146 Uiso 0.247(5) 1 calc R U P A 2
C18' C 0.2748(19) -0.0558(9) 0.8336(8) 0.028(2) Uani 0.247(5) 1 d . . P A 2
H18C H 0.1342 -0.0856 0.8691 0.033 Uiso 0.247(5) 1 calc R U P A 2
H18D H 0.3473 -0.1076 0.7806 0.033 Uiso 0.247(5) 1 calc R U P A 2
C19' C 0.472(3) -0.0613(12) 0.8955(12) 0.050(4) Uani 0.247(5) 1 d . . P A 2
H19D H 0.5294 -0.1412 0.9170 0.075 Uiso 0.247(5) 1 calc R U P A 2
H19E H 0.6152 -0.0343 0.8607 0.075 Uiso 0.247(5) 1 calc R U P A 2
H19F H 0.4016 -0.0122 0.9493 0.075 Uiso 0.247(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1431 0.1480
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Br Br -0.7406 2.7887
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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_3
C7 S1 C4 91.90(9) .
C1 O1 C12' 124.7(7) .
C1 O1 C12 114.4(2) .
C1 N1 C2 117.10(16) .
N1 C1 O1 120.49(17) .
N1 C1 C2 124.86(19) 2_656
O1 C1 C2 114.64(17) 2_656
C11 S2 C8 91.52(10) .
C3 C2 N1 120.37(17) .
C3 C2 C1 121.58(18) 2_656
N1 C2 C1 118.05(17) 2_656
C2 C3 C4 127.17(19) .
C2 C3 H3A 116.4 .
C4 C3 H3A 116.4 .
C5 C4 C3 124.87(19) .
C5 C4 S1 110.05(14) .
C3 C4 S1 125.06(15) .
C4 C5 C6 114.06(18) .
C4 C5 H5A 123.0 .
C6 C5 H5A 123.0 .
C7 C6 C5 112.75(17) .
C7 C6 H6A 123.6 .
C5 C6 H6A 123.6 .
C6 C7 C8 128.33(17) .
C6 C7 S1 111.21(14) .
C8 C7 S1 120.44(15) .
C9 C8 C7 129.34(17) .
C9 C8 S2 110.11(14) .
C7 C8 S2 120.53(15) .
C8 C9 C10 114.20(18) .
C8 C9 H9A 122.9 .
C10 C9 H9A 122.9 .
C11 C10 C9 111.28(19) .
C11 C10 H10A 124.4 .
C9 C10 H10A 124.4 .
C10 C11 S2 112.88(15) .
C10 C11 Br1 126.10(16) .
S2 C11 Br1 121.01(12) .
O1 C12 C13 106.5(3) .
O1 C12 H12A 110.4 .
C13 C12 H12A 110.4 .
O1 C12 H12B 110.4 .
C13 C12 H12B 110.4 .
H12A C12 H12B 108.6 .
C12 C13 C14 110.8(3) .
C12 C13 C18 111.9(3) .
C14 C13 C18 111.3(3) .
C12 C13 H13A 107.5 .
C14 C13 H13A 107.5 .
C18 C13 H13A 107.5 .
C15 C14 C13 114.6(3) .
C15 C14 H14A 108.6 .
C13 C14 H14A 108.6 .
C15 C14 H14B 108.6 .
C13 C14 H14B 108.6 .
H14A C14 H14B 107.6 .
C14 C15 C16 113.7(4) .
C14 C15 H15A 108.8 .
C16 C15 H15A 108.8 .
C14 C15 H15B 108.8 .
C16 C15 H15B 108.8 .
H15A C15 H15B 107.7 .
C15 C16 C17 114.3(6) .
C15 C16 H16A 108.7 .
C17 C16 H16A 108.7 .
C15 C16 H16B 108.7 .
C17 C16 H16B 108.7 .
H16A C16 H16B 107.6 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 C13 115.5(4) .
C19 C18 H18A 108.4 .
C13 C18 H18A 108.4 .
C19 C18 H18B 108.4 .
C13 C18 H18B 108.4 .
H18A C18 H18B 107.5 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
O1 C12' C13' 104.4(10) .
O1 C12' H12C 110.9 .
C13' C12' H12C 110.9 .
O1 C12' H12D 110.9 .
C13' C12' H12D 110.9 .
H12C C12' H12D 108.9 .
C12' C13' C18' 112.9(9) .
C12' C13' C14' 109.2(8) .
C18' C13' C14' 109.5(8) .
C12' C13' H13B 108.4 .
C18' C13' H13B 108.4 .
C14' C13' H13B 108.4 .
C15' C14' C13' 112.6(9) .
C15' C14' H14C 109.1 .
C13' C14' H14C 109.1 .
C15' C14' H14D 109.1 .
C13' C14' H14D 109.1 .
H14C C14' H14D 107.8 .
C14' C15' C16' 111.5(9) .
C14' C15' H15C 109.3 .
C16' C15' H15C 109.3 .
C14' C15' H15D 109.3 .
C16' C15' H15D 109.3 .
H15C C15' H15D 108.0 .
C17' C16' C15' 114(2) .
C17' C16' H16C 108.7 .
C15' C16' H16C 108.7 .
C17' C16' H16D 108.7 .
C15' C16' H16D 108.7 .
H16C C16' H16D 107.6 .
C16' C17' H17D 109.5 .
C16' C17' H17E 109.5 .
H17D C17' H17E 109.5 .
C16' C17' H17F 109.5 .
H17D C17' H17F 109.5 .
H17E C17' H17F 109.5 .
C19' C18' C13' 114.9(9) .
C19' C18' H18C 108.5 .
C13' C18' H18C 108.5 .
C19' C18' H18D 108.5 .
C13' C18' H18D 108.5 .
H18C C18' H18D 107.5 .
C18' C19' H19D 109.5 .
C18' C19' H19E 109.5 .
H19D C19' H19E 109.5 .
C18' C19' H19F 109.5 .
H19D C19' H19F 109.5 .
H19E C19' H19F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C11 1.8723(19) .
S1 C7 1.7361(18) .
S1 C4 1.737(2) .
O1 C1 1.347(2) .
O1 C12' 1.436(16) .
O1 C12 1.467(5) .
N1 C1 1.286(3) .
N1 C2 1.384(3) .
C1 C2 1.460(3) 2_656
S2 C11 1.715(2) .
S2 C8 1.7351(19) .
C2 C3 1.362(3) .
C2 C1 1.460(3) 2_656
C3 C4 1.433(3) .
C3 H3A 0.9500 .
C4 C5 1.383(3) .
C5 C6 1.401(3) .
C5 H5A 0.9500 .
C6 C7 1.374(3) .
C6 H6A 0.9500 .
C7 C8 1.449(3) .
C8 C9 1.371(3) .
C9 C10 1.416(3) .
C9 H9A 0.9500 .
C10 C11 1.361(3) .
C10 H10A 0.9500 .
C12 C13 1.521(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.529(4) .
C13 C18 1.541(5) .
C13 H13A 1.0000 .
C14 C15 1.516(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.526(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.553(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.507(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C12' C13' 1.523(18) .
C12' H12C 0.9900 .
C12' H12D 0.9900 .
C13' C18' 1.550(13) .
C13' C14' 1.552(12) .
C13' H13B 1.0000 .
C14' C15' 1.535(14) .
C14' H14C 0.9900 .
C14' H14D 0.9900 .
C15' C16' 1.576(18) .
C15' H15C 0.9900 .
C15' H15D 0.9900 .
C16' C17' 1.31(4) .
C16' H16C 0.9900 .
C16' H16D 0.9900 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
C18' C19' 1.497(18) .
C18' H18C 0.9900 .
C18' H18D 0.9900 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
