#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105100.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_7105100
loop_
_publ_author_name
'Chou-Fu Sheu'
'Szu-Miao Chen'
'Shih-Chi Wang'
'Gene-Hsiang Lee'
'Yi-Hung Liu'
'Yu Wang'
_publ_section_title
;
 The commensurate modulated structure of the metastable state in spin
 crossover complex [Fe(abpt)2(NCS)2]
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7512
_journal_page_last               7514
_journal_paper_doi               10.1039/b910378c
_journal_year                    2009
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.7480(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.4000(3)
_cell_length_b                   17.5754(3)
_cell_length_c                   9.9940(2)
_cell_measurement_reflns_used    14330
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.24
_cell_volume                     2880.33(9)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL/PC & Mercury 1.4.1 (CCDC)'
_computing_publication_material  'XIF in SHELXTL/PC'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26033
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            Red-Brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0356
_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)+(0.0534P)²+0.2062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                4330
_reflns_number_total             6573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910378c.txt
_cod_data_source_block           PhaseC-300K
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7105100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.5000 0.05194(12) Uani 1 2 d S . .
S1 S 0.07703(5) 0.73787(4) 0.71491(8) 0.1000(2) Uani 1 1 d . . .
N1 N -0.09858(9) 0.53994(9) 0.36576(15) 0.0539(4) Uani 1 1 d . . .
N2 N 0.06001(9) 0.52810(9) 0.31606(14) 0.0545(4) Uani 1 1 d . . .
N3 N 0.02313(12) 0.61184(11) 0.57179(19) 0.0755(5) Uani 1 1 d . . .
N4 N 0.13886(9) 0.52896(9) 0.27109(15) 0.0562(4) Uani 1 1 d . . .
N5 N 0.19485(11) 0.60062(10) -0.05355(16) 0.0706(5) Uani 1 1 d . . .
N6 N 0.05773(9) 0.57774(8) 0.11737(13) 0.0481(3) Uani 1 1 d . . .
N7 N 0.02749(12) 0.61557(13) 0.00138(18) 0.0650(5) Uani 1 1 d . . .
H1N H 0.0716(15) 0.6092(14) -0.057(3) 0.098(8) Uiso 1 1 d . . .
H2N H 0.0321(15) 0.6634(16) 0.036(3) 0.103(10) Uiso 1 1 d . . .
C1 C -0.17786(12) 0.54013(12) 0.3936(2) 0.0644(5) Uani 1 1 d . . .
H1A H -0.1938 0.5252 0.4786 0.077 Uiso 1 1 calc R . .
C2 C -0.23731(13) 0.56143(13) 0.3024(2) 0.0746(6) Uani 1 1 d . . .
H2A H -0.2921 0.5602 0.3250 0.090 Uiso 1 1 calc R . .
C3 C -0.21390(13) 0.58451(14) 0.1776(2) 0.0783(7) Uani 1 1 d . . .
H3A H -0.2528 0.5997 0.1146 0.094 Uiso 1 1 calc R . .
C4 C -0.13241(12) 0.58498(12) 0.1464(2) 0.0683(6) Uani 1 1 d . . .
H4A H -0.1155 0.6005 0.0622 0.082 Uiso 1 1 calc R . .
C5 C -0.07634(11) 0.56212(10) 0.24209(18) 0.0505(4) Uani 1 1 d . . .
C6 C 0.01181(11) 0.55697(10) 0.22296(16) 0.0482(4) Uani 1 1 d . . .
C7 C 0.13614(11) 0.55949(10) 0.15089(16) 0.0497(4) Uani 1 1 d . . .
C8 C 0.20820(12) 0.57023(10) 0.06692(17) 0.0534(4) Uani 1 1 d . . .
C9 C 0.28366(12) 0.54787(13) 0.1128(2) 0.0669(5) Uani 1 1 d . . .
H9A H 0.2900 0.5253 0.1964 0.080 Uiso 1 1 calc R . .
C10 C 0.34998(14) 0.55966(15) 0.0315(2) 0.0807(6) Uani 1 1 d . . .
H10A H 0.4020 0.5453 0.0597 0.097 Uiso 1 1 calc R . .
C11 C 0.33794(17) 0.59251(15) -0.0903(3) 0.0895(8) Uani 1 1 d . . .
H11A H 0.3818 0.6021 -0.1459 0.107 Uiso 1 1 calc R . .
C12 C 0.26025(16) 0.61120(15) -0.1296(2) 0.0886(7) Uani 1 1 d . . .
H12A H 0.2526 0.6325 -0.2140 0.106 Uiso 1 1 calc R . .
C13 C 0.04599(13) 0.66386(13) 0.6296(2) 0.0642(5) Uani 1 1 d . . .
Fe2 Fe 0.5000 0.5000 0.5000 0.05237(12) Uani 1 2 d S . .
S2 S 0.43198(4) 0.38263(4) 0.92732(6) 0.0868(2) Uani 1 1 d . . .
N8 N 0.40937(9) 0.59248(9) 0.52793(15) 0.0569(4) Uani 1 1 d . . .
N9 N 0.56760(10) 0.59022(9) 0.59577(16) 0.0571(4) Uani 1 1 d . . .
N10 N 0.47263(11) 0.45737(10) 0.69324(17) 0.0673(4) Uani 1 1 d . . .
N11 N 0.64402(10) 0.59613(9) 0.65243(16) 0.0582(4) Uani 1 1 d . . .
N12 N 0.70240(11) 0.74138(10) 0.89143(16) 0.0697(5) Uani 1 1 d . . .
N13 N 0.56572(10) 0.68703(8) 0.73032(15) 0.0563(4) Uani 1 1 d . . .
N14 N 0.53370(16) 0.74717(13) 0.8082(3) 0.0840(6) Uani 1 1 d . . .
H4N H 0.5457(17) 0.7884(18) 0.754(3) 0.117(11) Uiso 1 1 d . . .
H3N H 0.573(2) 0.758(2) 0.865(4) 0.146(14) Uiso 1 1 d . . .
C14 C 0.33347(13) 0.59435(14) 0.4774(2) 0.0699(6) Uani 1 1 d . . .
H14A H 0.3145 0.5524 0.4297 0.084 Uiso 1 1 calc R . .
C15 C 0.28240(14) 0.65558(16) 0.4927(2) 0.0812(7) Uani 1 1 d . . .
H15A H 0.2300 0.6548 0.4562 0.097 Uiso 1 1 calc R . .
C16 C 0.30960(14) 0.71734(15) 0.5620(3) 0.0828(7) Uani 1 1 d . . .
H16A H 0.2757 0.7592 0.5735 0.099 Uiso 1 1 calc R . .
C17 C 0.38788(14) 0.71764(12) 0.6155(2) 0.0740(6) Uani 1 1 d . . .
H17A H 0.4075 0.7595 0.6629 0.089 Uiso 1 1 calc R . .
C18 C 0.43634(11) 0.65388(11) 0.59674(18) 0.0572(5) Uani 1 1 d . . .
C19 C 0.52122(11) 0.64523(10) 0.64248(18) 0.0523(4) Uani 1 1 d . . .
C20 C 0.64232(11) 0.65555(10) 0.73306(17) 0.0535(4) Uani 1 1 d . . .
C21 C 0.71415(12) 0.68434(10) 0.80509(17) 0.0560(5) Uani 1 1 d . . .
C22 C 0.79023(13) 0.65525(12) 0.77678(18) 0.0655(5) Uani 1 1 d . . .
H22A H 0.7957 0.6143 0.7186 0.079 Uiso 1 1 calc R . .
C23 C 0.85781(14) 0.68804(14) 0.8364(2) 0.0777(6) Uani 1 1 d . . .
H23A H 0.9099 0.6704 0.8177 0.093 Uiso 1 1 calc R . .
C24 C 0.84680(17) 0.74729(15) 0.9239(2) 0.0832(7) Uani 1 1 d . . .
H24A H 0.8913 0.7710 0.9648 0.100 Uiso 1 1 calc R . .
C25 C 0.76961(18) 0.77047(14) 0.9492(2) 0.0826(7) Uani 1 1 d . . .
H25A H 0.7629 0.8094 1.0112 0.099 Uiso 1 1 calc R . .
C26 C 0.45573(11) 0.42722(11) 0.7914(2) 0.0577(5) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 '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
N3 Fe1 N3 180.00(4) 3_566 . ?
N3 Fe1 N2 89.69(7) 3_566 3_566 ?
N3 Fe1 N2 90.31(7) . 3_566 ?
N3 Fe1 N2 90.31(7) 3_566 . ?
N3 Fe1 N2 89.69(7) . . ?
N2 Fe1 N2 180.000(1) 3_566 . ?
N3 Fe1 N1 87.87(7) 3_566 . ?
N3 Fe1 N1 92.13(7) . . ?
N2 Fe1 N1 104.66(5) 3_566 . ?
N2 Fe1 N1 75.34(5) . . ?
N3 Fe1 N1 92.13(7) 3_566 3_566 ?
N3 Fe1 N1 87.87(7) . 3_566 ?
N2 Fe1 N1 75.34(5) 3_566 3_566 ?
N2 Fe1 N1 104.66(5) . 3_566 ?
N1 Fe1 N1 180.0 . 3_566 ?
C1 N1 C5 117.78(16) . . ?
C1 N1 Fe1 125.72(13) . . ?
C5 N1 Fe1 116.39(12) . . ?
C6 N2 N4 108.89(14) . . ?
C6 N2 Fe1 114.54(12) . . ?
N4 N2 Fe1 136.37(11) . . ?
C13 N3 Fe1 165.29(17) . . ?
C7 N4 N2 106.39(14) . . ?
C8 N5 C12 116.5(2) . . ?
C6 N6 C7 106.10(13) . . ?
C6 N6 N7 124.78(15) . . ?
C7 N6 N7 128.99(15) . . ?
N6 N7 H1N 100.6(15) . . ?
N6 N7 H2N 95.3(17) . . ?
H1N N7 H2N 107(2) . . ?
N1 C1 C2 123.12(19) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 118.54(19) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.49(19) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 118.82(19) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 122.24(17) . . ?
N1 C5 C6 112.38(15) . . ?
C4 C5 C6 125.37(17) . . ?
N2 C6 N6 108.67(15) . . ?
N2 C6 C5 121.14(15) . . ?
N6 C6 C5 130.18(15) . . ?
N4 C7 N6 109.94(15) . . ?
N4 C7 C8 123.74(16) . . ?
N6 C7 C8 126.32(15) . . ?
N5 C8 C9 123.61(18) . . ?
N5 C8 C7 116.31(17) . . ?
C9 C8 C7 120.06(16) . . ?
C8 C9 C10 118.3(2) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 118.9(2) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N5 C12 C11 123.7(2) . . ?
N5 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
N3 C13 S1 178.6(2) . . ?
N10 Fe2 N10 180.000(1) . 3_666 ?
N10 Fe2 N9 91.76(6) . 3_666 ?
N10 Fe2 N9 88.24(6) 3_666 3_666 ?
N10 Fe2 N9 88.24(6) . . ?
N10 Fe2 N9 91.76(6) 3_666 . ?
N9 Fe2 N9 180.00(6) 3_666 . ?
N10 Fe2 N8 90.33(6) . 3_666 ?
N10 Fe2 N8 89.67(6) 3_666 3_666 ?
N9 Fe2 N8 75.33(6) 3_666 3_666 ?
N9 Fe2 N8 104.67(6) . 3_666 ?
N10 Fe2 N8 89.67(6) . . ?
N10 Fe2 N8 90.33(6) 3_666 . ?
N9 Fe2 N8 104.67(6) 3_666 . ?
N9 Fe2 N8 75.33(6) . . ?
N8 Fe2 N8 180.000(1) 3_666 . ?
C14 N8 C18 118.00(18) . . ?
C14 N8 Fe2 126.24(15) . . ?
C18 N8 Fe2 115.66(12) . . ?
C19 N9 N11 109.04(15) . . ?
C19 N9 Fe2 113.66(13) . . ?
N11 N9 Fe2 134.55(12) . . ?
C26 N10 Fe2 172.84(17) . . ?
C20 N11 N9 106.58(15) . . ?
C21 N12 C25 116.1(2) . . ?
C19 N13 C20 106.27(15) . . ?
C19 N13 N14 124.15(18) . . ?
C20 N13 N14 129.42(18) . . ?
N13 N14 H4N 100.4(18) . . ?
N13 N14 H3N 104(2) . . ?
H4N N14 H3N 93(3) . . ?
N8 C14 C15 122.9(2) . . ?
N8 C14 H14A 118.6 . . ?
C15 C14 H14A 118.6 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
N8 C18 C17 121.98(19) . . ?
N8 C18 C19 112.25(16) . . ?
C17 C18 C19 125.73(19) . . ?
N9 C19 N13 108.62(16) . . ?
N9 C19 C18 120.98(17) . . ?
N13 C19 C18 130.40(17) . . ?
N11 C20 N13 109.48(16) . . ?
N11 C20 C21 123.43(17) . . ?
N13 C20 C21 126.97(17) . . ?
N12 C21 C22 123.19(18) . . ?
N12 C21 C20 117.03(18) . . ?
C22 C21 C20 119.68(17) . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
N12 C25 C24 124.7(2) . . ?
N12 C25 H25A 117.6 . . ?
C24 C25 H25A 117.6 . . ?
N10 C26 S2 178.43(19) . . ?
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
Fe1 N3 2.125(2) 3_566 ?
Fe1 N3 2.125(2) . ?
Fe1 N2 2.1538(14) 3_566 ?
Fe1 N2 2.1538(14) . ?
Fe1 N1 2.2022(15) . ?
Fe1 N1 2.2022(15) 3_566 ?
S1 C13 1.633(3) . ?
N1 C1 1.333(2) . ?
N1 C5 1.351(2) . ?
N2 C6 1.315(2) . ?
N2 N4 1.3747(19) . ?
N3 C13 1.142(3) . ?
N4 C7 1.316(2) . ?
N5 C8 1.333(2) . ?
N5 C12 1.335(3) . ?
N6 C6 1.355(2) . ?
N6 C7 1.363(2) . ?
N6 N7 1.420(2) . ?
N7 H1N 0.94(3) . ?
N7 H2N 0.91(3) . ?
C1 C2 1.378(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.464(3) . ?
C7 C8 1.471(2) . ?
C8 C9 1.371(3) . ?
C9 C10 1.382(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.359(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.368(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
Fe2 N10 2.1249(17) . ?
Fe2 N10 2.1249(17) 3_666 ?
Fe2 N9 2.1522(15) 3_666 ?
Fe2 N9 2.1522(15) . ?
Fe2 N8 2.2225(16) 3_666 ?
Fe2 N8 2.2225(16) . ?
S2 C26 1.620(2) . ?
N8 C14 1.338(2) . ?
N8 C18 1.351(2) . ?
N9 C19 1.319(2) . ?
N9 N11 1.372(2) . ?
N10 C26 1.152(2) . ?
N11 C20 1.320(2) . ?
N12 C21 1.338(2) . ?
N12 C25 1.339(3) . ?
N13 C19 1.351(2) . ?
N13 C20 1.373(2) . ?
N13 N14 1.418(2) . ?
N14 H4N 0.93(3) . ?
N14 H3N 0.87(4) . ?
C14 C15 1.373(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.360(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.468(3) . ?
C20 C21 1.463(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.378(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.357(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
