#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:18:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179530 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342733.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_4342733
loop_
_publ_author_name
'Wu, Xue-Ru'
'Shi, Hai-Yan'
'Wei, Rong-Jia'
'Li, Jia'
'Zheng, Lan-Sun'
'Tao, Jun'
_publ_section_title
;
 Coligand and Solvent Effects on the Architectures and Spin-Crossover
 Properties of (4,4)-Connected Iron(II) Coordination Polymers.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3773
_journal_page_last               3780
_journal_paper_doi               10.1021/ic5029542
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H38 Fe N6 O3 Se2'
_chemical_formula_weight         840.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 116.019(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.110(3)
_cell_length_b                   13.6595(14)
_cell_length_c                   15.0436(14)
_cell_measurement_temperature    153(2)
_cell_volume                     4082.9(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7052
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0982
_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)+(0.1762P)²+20.0972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.2965
_reflns_number_gt                2859
_reflns_number_total             3444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029542_si_002.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
'Adding full bibliography for 4342731--4342736.cif.'
_cod_original_cell_volume        4082.8(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4342733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.7500 0.0000 0.0413(4) Uani 1 2 d S . .
Se1 Se 0.24531(15) 1.10289(18) -0.0687(5) 0.129(2) Uani 0.515(9) 1 d PU A 6
C17 C 0.2273(10) 0.9752(11) -0.0601(13) 0.051(4) Uani 0.515(9) 1 d PDU A 6
N1 N 0.1754(2) 0.6853(4) -0.1410(3) 0.0516(12) Uani 1 1 d U . .
N2 N 0.3226(3) 0.7527(4) -0.0655(4) 0.0523(13) Uani 1 1 d U . .
N3 N 0.2186(2) 0.8918(4) -0.0566(4) 0.0518(12) Uani 1 1 d DU . .
C1 C 0.1954(6) 0.6081(8) -0.1759(8) 0.077(3) Uani 0.713(10) 1 d P B 1
H1 H 0.2399 0.5841 -0.1390 0.092 Uiso 0.713(10) 1 calc PR B 1
C2 C 0.1546(7) 0.5619(8) -0.2630(8) 0.085(4) Uani 0.713(10) 1 d P B 1
H2 H 0.1707 0.5075 -0.2857 0.102 Uiso 0.713(10) 1 calc PR B 1
C4 C 0.0702(5) 0.6781(9) -0.2856(6) 0.069(3) Uani 0.713(10) 1 d P B 1
H4 H 0.0272 0.7067 -0.3231 0.083 Uiso 0.713(10) 1 calc PR B 1
C5 C 0.1148(4) 0.7211(8) -0.1961(6) 0.056(2) Uani 0.713(10) 1 d P B 1
H5 H 0.1008 0.7783 -0.1742 0.067 Uiso 0.713(10) 1 calc PR B 1
C3 C 0.0877(4) 0.5972(6) -0.3187(5) 0.076(2) Uani 1 1 d U . .
C6 C 0.0426(5) 0.5477(7) -0.4121(5) 0.092(3) Uani 1 1 d . B .
C7 C 0.0673(6) 0.5156(10) -0.4786(7) 0.119(4) Uani 1 1 d . . .
H7A H 0.1129 0.5278 -0.4645 0.143 Uiso 1 1 calc R B .
C8 C -0.0260(5) 0.5337(10) -0.4351(6) 0.117(4) Uani 1 1 d . . .
H8A H -0.0438 0.5578 -0.3921 0.140 Uiso 1 1 calc R B .
C9 C 0.4313(4) 0.7604(8) -0.3063(6) 0.089(3) Uani 1 1 d . . .
H9A H 0.3841 0.7610 -0.3464 0.107 Uiso 1 1 calc R . .
C10 C 0.5249(4) 0.7616(8) -0.1496(6) 0.087(3) Uani 1 1 d . . .
H10A H 0.5431 0.7645 -0.0795 0.104 Uiso 1 1 calc R . .
C11 C 0.4565(3) 0.7586(5) -0.2041(5) 0.0531(15) Uani 1 1 d . . .
C12 C 0.3040(4) 0.7971(7) -0.1558(6) 0.057(2) Uani 0.793(8) 1 d P B 1
H12 H 0.2611 0.8275 -0.1871 0.068 Uiso 0.793(8) 1 calc PR B 1
C13 C 0.3458(4) 0.7989(7) -0.2027(6) 0.058(2) Uani 0.793(8) 1 d P B 1
H13 H 0.3308 0.8285 -0.2660 0.070 Uiso 0.793(8) 1 calc PR B 1
C15 C 0.4271(4) 0.7161(9) -0.0656(6) 0.067(3) Uani 0.793(8) 1 d P B 1
H15 H 0.4704 0.6880 -0.0305 0.080 Uiso 0.793(8) 1 calc PR B 1
C16 C 0.3827(4) 0.7150(8) -0.0241(6) 0.062(2) Uani 0.793(8) 1 d P B 1
H16 H 0.3968 0.6849 0.0387 0.074 Uiso 0.793(8) 1 calc PR B 1
C14 C 0.4099(3) 0.7571(5) -0.1567(5) 0.0526(15) Uani 1 1 d U . .
C1A C 0.1454(13) 0.5944(19) -0.1423(16) 0.063(6) Uani 0.287(10) 1 d PU B 2
H1A H 0.1555 0.5623 -0.0814 0.075 Uiso 0.287(10) 1 calc PR B 2
C2A C 0.1022(14) 0.5509(19) -0.2285(17) 0.069(6) Uani 0.287(10) 1 d PU B 2
H2A1 H 0.0820 0.4898 -0.2273 0.083 Uiso 0.287(10) 1 calc PR B 2
C4A C 0.1186(19) 0.682(2) -0.3118(17) 0.094(9) Uani 0.287(10) 1 d PU B 2
H4A H 0.1101 0.7164 -0.3711 0.112 Uiso 0.287(10) 1 calc PR B 2
C5A C 0.1609(16) 0.722(2) -0.2261(17) 0.078(8) Uani 0.287(10) 1 d PU B 2
H5A H 0.1819 0.7820 -0.2284 0.094 Uiso 0.287(10) 1 calc PR B 2
C12A C 0.3742(14) 0.811(2) -0.042(2) 0.045(5) Uani 0.207(8) 1 d PU B 3
H12A H 0.3832 0.8553 0.0107 0.054 Uiso 0.207(8) 1 calc PR B 3
C13A C 0.4162(16) 0.814(2) -0.086(2) 0.054(6) Uani 0.207(8) 1 d PU B 3
H13A H 0.4516 0.8612 -0.0639 0.065 Uiso 0.207(8) 1 calc PR B 3
C15A C 0.3740(19) 0.667(3) -0.164(3) 0.068(7) Uani 0.207(8) 1 d PU B 3
H15A H 0.3805 0.6098 -0.1949 0.082 Uiso 0.207(8) 1 calc PR B 3
C16A C 0.3268(19) 0.669(3) -0.119(3) 0.071(7) Uani 0.207(8) 1 d PU B 3
H16A H 0.2987 0.6139 -0.1263 0.085 Uiso 0.207(8) 1 calc PR B 3
O1 O 0.0000 0.959(3) 0.7500 0.50(4) Uani 1 2 d S . .
C17B C 0.2158(19) 0.9635(14) -0.0967(16) 0.078(8) Uani 0.485(9) 1 d PD A 5
Se1B Se 0.2129(5) 1.0782(4) -0.1518(7) 0.196(4) Uani 0.485(9) 1 d P A 5
C18 C 0.109(2) 1.064(4) 0.062(3) 0.544(17) Uani 1 1 d DU . .
H18A H 0.0955 1.0642 -0.0099 0.652 Uiso 1 1 calc R . .
H18B H 0.1299 0.9993 0.0848 0.652 Uiso 1 1 calc R . .
C19 C 0.0415(17) 1.047(3) 0.062(3) 0.56(2) Uani 1 1 d DU . .
H19A H 0.0203 0.9892 0.0227 0.841 Uiso 0.50 1 calc PR . .
H19B H 0.0126 1.1045 0.0335 0.841 Uiso 0.50 1 calc PR . .
H19C H 0.0478 1.0378 0.1302 0.841 Uiso 0.50 1 calc PR . .
H19D H 0.0335 1.0985 0.1016 0.841 Uiso 0.50 1 calc PR . .
H19E H 0.0412 0.9831 0.0908 0.841 Uiso 0.50 1 calc PR . .
H19F H 0.0060 1.0499 -0.0059 0.841 Uiso 0.50 1 calc PR . .
O2 O 0.1722(18) 1.130(3) 0.099(2) 0.542(17) Uani 1 1 d DU . .
H2A H 0.2030 1.1006 0.0918 0.812 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N3 Fe1 N3 180.0 7_565 .
N3 Fe1 N1 90.27(19) 7_565 7_565
N3 Fe1 N1 89.73(19) . 7_565
N3 Fe1 N1 89.73(19) 7_565 .
N3 Fe1 N1 90.27(19) . .
N1 Fe1 N1 180.0(2) 7_565 .
N3 Fe1 N2 88.82(19) 7_565 7_565
N3 Fe1 N2 91.18(19) . 7_565
N1 Fe1 N2 87.82(18) 7_565 7_565
N1 Fe1 N2 92.18(18) . 7_565
N3 Fe1 N2 91.18(19) 7_565 .
N3 Fe1 N2 88.82(19) . .
N1 Fe1 N2 92.18(18) 7_565 .
N1 Fe1 N2 87.82(18) . .
N2 Fe1 N2 180.0(3) 7_565 .
N3 C17 Se1 175.9(17) . .
C5A N1 C5 59.1(17) . .
C5A N1 C1 84.0(16) . .
C5 N1 C1 117.6(7) . .
C5A N1 C1A 115.0(14) . .
C5 N1 C1A 88.6(12) . .
C1 N1 C1A 62.1(12) . .
C5A N1 Fe1 123.7(11) . .
C5 N1 Fe1 125.2(5) . .
C1 N1 Fe1 116.9(5) . .
C1A N1 Fe1 121.0(9) . .
C16 N2 C12A 61.6(14) . .
C16 N2 C12 116.5(6) . .
C12A N2 C12 81.0(13) . .
C16 N2 C16A 69.4(17) . .
C12A N2 C16A 112.0(18) . .
C12 N2 C16A 81.9(17) . .
C16 N2 Fe1 124.5(5) . .
C12A N2 Fe1 127.4(12) . .
C12 N2 Fe1 119.0(5) . .
C16A N2 Fe1 118.5(13) . .
C17B N3 C17 26.1(13) . .
C17B N3 Fe1 159.7(16) . .
C17 N3 Fe1 152.8(11) . .
N1 C1 C2 122.9(10) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 118.9(10) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C3 C4 C5 120.4(10) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 122.7(9) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C4A C3 C4 58.1(18) . .
C4A C3 C2A 115.4(14) . .
C4 C3 C2A 89.6(13) . .
C4A C3 C2 83.4(18) . .
C4 C3 C2 117.2(7) . .
C2A C3 C2 62.8(13) . .
C4A C3 C6 125.6(12) . .
C4 C3 C6 123.0(9) . .
C2A C3 C6 119.0(11) . .
C2 C3 C6 119.7(9) . .
C7 C6 C8 119.6(7) . .
C7 C6 C3 120.5(8) . .
C8 C6 C3 119.9(8) . .
C8 C7 C6 121.1(9) 5_564 .
C8 C7 H7A 119.5 5_564 .
C6 C7 H7A 119.5 . .
C7 C8 C6 119.2(9) 5_564 .
C7 C8 H8A 120.4 5_564 .
C6 C8 H8A 120.4 . .
C11 C9 C10 120.3(8) . 2_654
C11 C9 H9A 119.9 . .
C10 C9 H9A 119.9 2_654 .
C11 C10 C9 122.0(7) . 2_654
C11 C10 H10A 119.0 . .
C9 C10 H10A 119.0 2_654 .
C10 C11 C9 117.6(7) . .
C10 C11 C14 121.9(6) . .
C9 C11 C14 120.5(7) . .
N2 C12 C13 122.3(7) . .
N2 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C12 C13 C14 119.8(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C14 C15 C16 121.3(8) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
N2 C16 C15 124.1(7) . .
N2 C16 H16 117.9 . .
C15 C16 H16 117.9 . .
C13A C14 C15 62.5(16) . .
C13A C14 C13 83.0(16) . .
C15 C14 C13 115.9(6) . .
C13A C14 C15A 116.1(18) . .
C15 C14 C15A 68.0(16) . .
C13 C14 C15A 84.7(17) . .
C13A C14 C11 123.0(14) . .
C15 C14 C11 122.6(7) . .
C13 C14 C11 121.5(6) . .
C15A C14 C11 116.7(13) . .
C2A C1A N1 122.0(19) . .
C2A C1A H1A 119.0 . .
N1 C1A H1A 119.0 . .
C1A C2A C3 119.3(19) . .
C1A C2A H2A1 120.3 . .
C3 C2A H2A1 120.3 . .
C3 C4A C5A 123(2) . .
C3 C4A H4A 118.3 . .
C5A C4A H4A 118.3 . .
N1 C5A C4A 125(2) . .
N1 C5A H5A 117.6 . .
C4A C5A H5A 117.6 . .
N2 C12A C13A 126(2) . .
N2 C12A H12A 116.8 . .
C13A C12A H12A 116.8 . .
C14 C13A C12A 122(3) . .
C14 C13A H13A 118.8 . .
C12A C13A H13A 118.8 . .
C14 C15A C16A 115(2) . .
C14 C15A H15A 122.4 . .
C16A C15A H15A 122.4 . .
N2 C16A C15A 121(3) . .
N2 C16A H16A 119.6 . .
C15A C16A H16A 119.6 . .
N3 C17B Se1B 176.5(17) . .
C19 C18 O2 146(4) . .
C19 C18 H18A 100.4 . .
O2 C18 H18A 100.4 . .
C19 C18 H18B 100.4 . .
O2 C18 H18B 100.4 . .
H18A C18 H18B 104.3 . .
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 . .
C18 C19 H19D 109.5 . .
H19A C19 H19D 141.1 . .
H19B C19 H19D 56.3 . .
H19C C19 H19D 56.3 . .
C18 C19 H19E 109.5 . .
H19A C19 H19E 56.3 . .
H19B C19 H19E 141.1 . .
H19C C19 H19E 56.3 . .
H19D C19 H19E 109.5 . .
C18 C19 H19F 109.5 . .
H19A C19 H19F 56.3 . .
H19B C19 H19F 56.3 . .
H19C C19 H19F 141.1 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
C18 O2 H2A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.108(5) 7_565
Fe1 N3 2.108(5) .
Fe1 N1 2.220(4) 7_565
Fe1 N1 2.220(4) .
Fe1 N2 2.222(5) 7_565
Fe1 N2 2.222(5) .
Se1 C17 1.806(15) .
C17 N3 1.161(15) .
N1 C5A 1.28(2) .
N1 C5 1.322(10) .
N1 C1 1.339(12) .
N1 C1A 1.40(2) .
N2 C16 1.300(10) .
N2 C12A 1.31(3) .
N2 C12 1.376(9) .
N2 C16A 1.43(3) .
N3 C17B 1.137(17) .
C1 C2 1.375(13) .
C1 H1 0.9500 .
C2 C3 1.426(16) .
C2 H2 0.9500 .
C4 C3 1.337(14) .
C4 C5 1.402(12) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C3 C4A 1.33(3) .
C3 C2A 1.40(3) .
C3 C6 1.483(9) .
C6 C7 1.404(13) .
C6 C8 1.413(14) .
C7 C8 1.390(11) 5_564
C7 H7A 0.9500 .
C8 C7 1.390(11) 5_564
C8 H8A 0.9500 .
C9 C11 1.387(10) .
C9 C10 1.393(11) 2_654
C9 H9A 0.9500 .
C10 C11 1.370(11) .
C10 C9 1.393(11) 2_654
C10 H10A 0.9500 .
C11 C14 1.486(9) .
C12 C13 1.386(11) .
C12 H12 0.9500 .
C13 C14 1.399(11) .
C13 H13 0.9500 .
C15 C14 1.371(11) .
C15 C16 1.375(12) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C14 C13A 1.27(3) .
C14 C15A 1.45(3) .
C1A C2A 1.36(3) .
C1A H1A 0.9500 .
C2A H2A1 0.9500 .
C4A C5A 1.33(3) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
C12A C13A 1.36(4) .
C12A H12A 0.9500 .
C13A H13A 0.9500 .
C15A C16A 1.47(4) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17B Se1B 1.759(18) .
C18 C19 1.51(2) .
C18 O2 1.55(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19 H19D 0.9800 .
C19 H19E 0.9800 .
C19 H19F 0.9800 .
O2 H2A 0.8400 .
