#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023906.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_7023906
loop_
_publ_author_name
'Scott, Hayley S.'
'Ross, Tamsyn M.'
'Chilton, Nicholas F.'
'Gass, Ian A.'
'Moubaraki, Boujemaa'
'Chastanet, Guillaume'
'Paradis, Nicolas'
'Lètard, Jean-François'
'Vignesh, Kuduva R.'
'Rajaraman, Gopalan'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Crown-linked dipyridylamino-triazine ligands and their spin-crossover
 iron(ii) derivatives: magnetism, photomagnetism and cooperativity.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16494
_journal_page_last               16509
_journal_paper_doi               10.1039/c3dt51839f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
;
C48 H66 B2 Fe N18 O4, C H2 Cl2
;
_chemical_formula_sum            'C49 H68 B2 Cl2 Fe N18 O4'
_chemical_formula_weight         1121.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6573(8)
_cell_length_b                   19.2632(9)
_cell_length_c                   16.8981(7)
_cell_measurement_reflns_used    5241
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.41
_cell_volume                     5422.1(4)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53578
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0676
_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)+(0.1044P)²+7.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                4372
_reflns_number_total             6221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51839f.txt
_cod_data_source_block           hs073a2
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7023906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Fe1 Fe 0.5000 0.31201(3) 0.2500 0.02096(18) Uani 1 2 d S
Cl1 Cl 0.41552(16) -0.29178(15) 0.23744(12) 0.1297(9) Uani 1 1 d .
O1 O 0.42572(16) -0.13041(14) 0.11280(17) 0.0461(7) Uani 1 1 d .
O2 O 0.6715(2) -0.1379(2) 0.24140(19) 0.0705(11) Uani 1 1 d .
N1 N 0.42207(18) 0.38940(15) 0.20913(17) 0.0328(7) Uani 1 1 d .
N2 N 0.55371(16) 0.31489(13) 0.13542(16) 0.0266(6) Uani 1 1 d .
N3 N 0.42798(15) 0.23030(14) 0.19970(15) 0.0258(6) Uani 1 1 d .
N4 N 0.53375(16) 0.19452(13) 0.11880(16) 0.0238(5) Uani 1 1 d .
N5 N 0.66547(16) 0.16745(13) 0.09394(16) 0.0251(6) Uani 1 1 d .
N6 N 0.57161(16) 0.07781(13) 0.12388(15) 0.0237(5) Uani 1 1 d .
N7 N 0.70858(17) 0.04880(14) 0.09576(17) 0.0291(6) Uani 1 1 d .
N8 N 0.79662(17) 0.13782(14) 0.06897(18) 0.0331(7) Uani 1 1 d .
N9 N 0.61529(17) -0.03515(14) 0.12266(16) 0.0286(6) Uani 1 1 d .
C1 C 0.3923(2) 0.43924(19) 0.1879(2) 0.0338(8) Uani 1 1 d .
C2 C 0.3522(2) 0.22242(19) 0.2267(2) 0.0311(7) Uani 1 1 d .
H2 H 0.3307 0.2574 0.2602 0.037 Uiso 1 1 calc R
C3 C 0.3049(2) 0.1667(2) 0.2083(2) 0.0393(9) Uani 1 1 d .
H3 H 0.2525 0.1624 0.2299 0.047 Uiso 1 1 calc R
C4 C 0.3348(2) 0.1170(2) 0.1578(2) 0.0381(9) Uani 1 1 d .
H4 H 0.3034 0.0775 0.1445 0.046 Uiso 1 1 calc R
C5 C 0.4107(2) 0.12498(18) 0.1265(2) 0.0323(8) Uani 1 1 d .
H5 H 0.4316 0.0921 0.0901 0.039 Uiso 1 1 calc R
C6 C 0.45587(18) 0.18208(16) 0.14935(19) 0.0254(7) Uani 1 1 d .
C7 C 0.55184(18) 0.26139(16) 0.08604(19) 0.0249(7) Uani 1 1 d .
C8 C 0.5670(2) 0.26727(18) 0.0061(2) 0.0330(8) Uani 1 1 d .
H8 H 0.5638 0.2279 -0.0276 0.040 Uiso 1 1 calc R
C9 C 0.5867(2) 0.33160(19) -0.0239(2) 0.0365(8) Uani 1 1 d .
H9 H 0.5981 0.3372 -0.0786 0.044 Uiso 1 1 calc R
C10 C 0.5898(2) 0.38736(18) 0.0263(2) 0.0375(8) Uani 1 1 d .
H10 H 0.6041 0.4320 0.0070 0.045 Uiso 1 1 calc R
C11 C 0.5719(2) 0.37763(17) 0.1051(2) 0.0326(8) Uani 1 1 d .
H11 H 0.5725 0.4167 0.1394 0.039 Uiso 1 1 calc R
C12 C 0.59313(19) 0.14309(16) 0.11141(17) 0.0231(6) Uani 1 1 d .
C13 C 0.72170(19) 0.11724(17) 0.08654(19) 0.0270(7) Uani 1 1 d .
C14 C 0.6330(2) 0.03314(16) 0.11404(17) 0.0249(7) Uani 1 1 d .
C15 C 0.8164(2) 0.21122(18) 0.0622(2) 0.0339(8) Uani 1 1 d .
H15A H 0.8738 0.2180 0.0751 0.041 Uiso 1 1 calc R
H15B H 0.7843 0.2378 0.1011 0.041 Uiso 1 1 calc R
C16 C 0.8003(3) 0.2389(2) -0.0190(2) 0.0486(10) Uani 1 1 d .
H16A H 0.8316 0.2126 -0.0578 0.073 Uiso 1 1 calc R
H16B H 0.8157 0.2880 -0.0213 0.073 Uiso 1 1 calc R
H16C H 0.7430 0.2344 -0.0311 0.073 Uiso 1 1 calc R
C17 C 0.8594(2) 0.0877(2) 0.0479(3) 0.0457(10) Uani 1 1 d .
H17A H 0.8338 0.0450 0.0273 0.055 Uiso 1 1 calc R
H17B H 0.8928 0.1074 0.0050 0.055 Uiso 1 1 calc R
C18 C 0.9112(3) 0.0694(2) 0.1146(3) 0.0573(12) Uani 1 1 d .
H18A H 0.9344 0.1117 0.1373 0.086 Uiso 1 1 calc R
H18B H 0.9544 0.0388 0.0963 0.086 Uiso 1 1 calc R
H18C H 0.8795 0.0453 0.1551 0.086 Uiso 1 1 calc R
C19 C 0.6780(2) -0.08773(17) 0.1146(2) 0.0356(8) Uani 1 1 d .
H19A H 0.7165 -0.0727 0.0733 0.043 Uiso 1 1 calc R
H19B H 0.6533 -0.1318 0.0968 0.043 Uiso 1 1 calc R
C20 C 0.7228(2) -0.1004(2) 0.1906(2) 0.0399(9) Uani 1 1 d .
H20A H 0.7724 -0.1273 0.1801 0.048 Uiso 1 1 calc R
H20B H 0.7381 -0.0556 0.2152 0.048 Uiso 1 1 calc R
C21 C 0.6988(3) -0.1404(3) 0.3214(3) 0.0597(13) Uani 1 1 d .
H21A H 0.7552 -0.1243 0.3238 0.072 Uiso 1 1 calc R
H21B H 0.6973 -0.1890 0.3404 0.072 Uiso 1 1 calc R
C22 C 0.5368(2) -0.05849(17) 0.14918(19) 0.0298(7) Uani 1 1 d .
H22A H 0.5074 -0.0189 0.1727 0.036 Uiso 1 1 calc R
H22B H 0.5436 -0.0942 0.1908 0.036 Uiso 1 1 calc R
C23 C 0.4884(2) -0.0882(2) 0.0823(2) 0.0412(9) Uani 1 1 d .
H23A H 0.4653 -0.0501 0.0503 0.049 Uiso 1 1 calc R
H23B H 0.5236 -0.1163 0.0476 0.049 Uiso 1 1 calc R
C24 C 0.3522(3) -0.0957(2) 0.1251(3) 0.0546(11) Uani 1 1 d .
H24A H 0.3246 -0.0882 0.0740 0.066 Uiso 1 1 calc R
H24B H 0.3618 -0.0500 0.1501 0.066 Uiso 1 1 calc R
C25 C 0.5000 -0.2444(4) 0.2500 0.106(4) Uani 1 2 d S
H25A H 0.4929 -0.2141 0.2967 0.127 Uiso 0.50 1 calc PR
H25B H 0.5071 -0.2141 0.2033 0.127 Uiso 0.50 1 calc PR
B1 B 0.3490(3) 0.5078(3) 0.1597(3) 0.0500(12) Uani 1 1 d .
H1A H 0.3116 0.4968 0.1168 0.075 Uiso 1 1 calc R
H1B H 0.3892 0.5410 0.1407 0.075 Uiso 1 1 calc R
H1C H 0.3194 0.5281 0.2042 0.075 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 0.0033 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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N1 Fe1 N1 89.21(16) 4_655 .
N1 Fe1 N2 91.19(11) 4_655 .
N1 Fe1 N2 86.68(11) . .
N1 Fe1 N2 86.68(11) 4_655 4_655
N1 Fe1 N2 91.19(11) . 4_655
N2 Fe1 N2 177.02(14) . 4_655
N1 Fe1 N3 174.71(11) 4_655 .
N1 Fe1 N3 92.57(11) . .
N2 Fe1 N3 83.94(10) . .
N2 Fe1 N3 98.25(10) 4_655 .
N1 Fe1 N3 92.57(11) 4_655 4_655
N1 Fe1 N3 174.71(10) . 4_655
N2 Fe1 N3 98.25(10) . 4_655
N2 Fe1 N3 83.94(10) 4_655 4_655
N3 Fe1 N3 86.09(14) . 4_655
C24 O1 C23 114.9(3) . .
C20 O2 C21 113.6(3) . .
C1 N1 Fe1 167.0(3) . .
C7 N2 C11 117.6(3) . .
C7 N2 Fe1 122.7(2) . .
C11 N2 Fe1 117.6(2) . .
C6 N3 C2 117.4(3) . .
C6 N3 Fe1 124.3(2) . .
C2 N3 Fe1 118.0(2) . .
C12 N4 C6 123.9(2) . .
C12 N4 C7 116.8(2) . .
C6 N4 C7 119.0(2) . .
C12 N5 C13 113.4(3) . .
C12 N6 C14 112.4(3) . .
C14 N7 C13 113.7(3) . .
C13 N8 C15 120.9(3) . .
C13 N8 C17 121.4(3) . .
C15 N8 C17 117.3(3) . .
C14 N9 C22 121.9(3) . .
C14 N9 C19 120.5(3) . .
C22 N9 C19 117.2(3) . .
N1 C1 B1 178.5(4) . .
N3 C2 C3 123.3(3) . .
N3 C2 H2 118.3 . .
C3 C2 H2 118.3 . .
C2 C3 C4 118.6(3) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C3 C4 C5 119.5(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 118.6(3) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N3 C6 C5 122.5(3) . .
N3 C6 N4 115.5(3) . .
C5 C6 N4 122.0(3) . .
N2 C7 C8 123.2(3) . .
N2 C7 N4 117.4(3) . .
C8 C7 N4 119.4(3) . .
C9 C8 C7 118.5(3) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C10 C9 C8 119.2(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 118.9(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
N2 C11 C10 122.6(3) . .
N2 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
N6 C12 N5 128.1(3) . .
N6 C12 N4 117.7(3) . .
N5 C12 N4 114.2(3) . .
N8 C13 N7 117.8(3) . .
N8 C13 N5 116.9(3) . .
N7 C13 N5 125.3(3) . .
N7 C14 N6 127.0(3) . .
N7 C14 N9 116.8(3) . .
N6 C14 N9 116.2(3) . .
N8 C15 C16 112.2(3) . .
N8 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N8 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 N8 113.0(4) . .
C18 C17 H17A 109.0 . .
N8 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
N8 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N9 C19 C20 112.7(3) . .
N9 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
N9 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
O2 C20 C19 107.5(3) . .
O2 C20 H20A 110.2 . .
C19 C20 H20A 110.2 . .
O2 C20 H20B 110.2 . .
C19 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
O2 C21 C24 111.6(4) . 4_655
O2 C21 H21A 109.3 . .
C24 C21 H21A 109.3 4_655 .
O2 C21 H21B 109.3 . .
C24 C21 H21B 109.3 4_655 .
H21A C21 H21B 108.0 . .
N9 C22 C23 111.6(3) . .
N9 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
N9 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
O1 C23 C22 109.9(3) . .
O1 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
O1 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O1 C24 C21 107.9(4) . 4_655
O1 C24 H24A 110.1 . .
C21 C24 H24A 110.1 4_655 .
O1 C24 H24B 110.1 . .
C21 C24 H24B 110.1 4_655 .
H24A C24 H24B 108.4 . .
Cl1 C25 Cl1 114.7(5) . 4_655
Cl1 C25 H25A 108.6 . .
Cl1 C25 H25A 108.6 4_655 .
Cl1 C25 H25B 108.6 . .
Cl1 C25 H25B 108.6 4_655 .
H25A C25 H25B 107.6 . .
C1 B1 H1A 109.5 . .
C1 B1 H1B 109.5 . .
H1A B1 H1B 109.5 . .
C1 B1 H1C 109.5 . .
H1A B1 H1C 109.5 . .
H1B B1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.094(3) 4_655
Fe1 N1 2.094(3) .
Fe1 N2 2.134(3) .
Fe1 N2 2.134(3) 4_655
Fe1 N3 2.154(3) .
Fe1 N3 2.154(3) 4_655
Cl1 C25 1.690(5) .
O1 C24 1.411(5) .
O1 C23 1.420(4) .
O2 C20 1.411(5) .
O2 C21 1.428(5) .
N1 C1 1.138(5) .
N2 C7 1.326(4) .
N2 C11 1.348(4) .
N3 C6 1.343(4) .
N3 C2 1.350(4) .
N4 C12 1.406(4) .
N4 C6 1.417(4) .
N4 C7 1.434(4) .
N5 C12 1.326(4) .
N5 C13 1.352(4) .
N6 C12 1.324(4) .
N6 C14 1.347(4) .
N7 C14 1.331(4) .
N7 C13 1.345(4) .
N8 C13 1.343(4) .
N8 C15 1.456(4) .
N8 C17 1.468(5) .
N9 C14 1.356(4) .
N9 C22 1.454(4) .
N9 C19 1.462(4) .
C1 B1 1.578(6) .
C2 C3 1.368(5) .
C2 H2 0.9500 .
C3 C4 1.375(6) .
C3 H3 0.9500 .
C4 C5 1.379(5) .
C4 H4 0.9500 .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C7 C8 1.379(5) .
C8 C9 1.378(5) .
C8 H8 0.9500 .
C9 C10 1.369(5) .
C9 H9 0.9500 .
C10 C11 1.377(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C15 C16 1.496(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.463(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.505(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C24 1.510(7) 4_655
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.501(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C21 1.510(7) 4_655
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 Cl1 1.690(5) 4_655
C25 H25A 0.9900 .
C25 H25B 0.9900 .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
