#------------------------------------------------------------------------------
#$Date: 2018-09-12 14:49:22 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106589.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_7106589
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Grosshans, Philippe'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: design of enantiomerically pure helical tubular
 crystals with controlled channel size and orientation
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   27
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7635
_journal_page_last               7637
_journal_paper_doi               10.1039/c1cc12110c
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C44 H30 F6 N6 O12 Si Zn, 2(C2 H6 O), 2(C H2 Cl)'
_chemical_formula_sum            'C50 H46 Cl2 F6 N6 O14 Si Zn'
_chemical_formula_weight         1233.29
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.1650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.2828(4)
_cell_length_b                   7.59880(10)
_cell_length_c                   16.6091(3)
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.34
_cell_volume                     2892.38(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15335
_diffrn_reflns_theta_full        30.21
_diffrn_reflns_theta_max         30.21
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0411
_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)+(0.0771P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                5981
_reflns_number_total             6734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12110c.txt
_cod_data_source_block           e1899a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7106589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.21742(4) 0.5000 0.01583(10) Uani 1 2 d S . 1
Si1 Si 0.0000 0.71253(19) 0.5000 0.01664(17) Uani 1 2 d S . 1
F1 F 0.0000 0.4878(4) 0.5000 0.0285(6) Uani 1 2 d S A 1
F2 F 0.01378(8) 0.7101(3) 0.60096(8) 0.0396(4) Uani 1 1 d . B 1
F3 F 0.07121(6) 0.7130(4) 0.49714(12) 0.0433(4) Uani 1 1 d . C 1
F4 F 0.0000 -0.0608(4) 0.5000 0.0260(6) Uani 1 2 d S . 1
N1 N 0.08164(7) 0.2153(5) 0.58210(10) 0.0215(4) Uani 1 1 d . . 1
C1 C 0.12413(11) 0.1026(4) 0.57158(15) 0.0235(6) Uani 1 1 d . . 1
H1 H 0.1172 0.0243 0.5263 0.028 Uiso 1 1 calc R . 1
C2 C 0.17710(11) 0.0953(4) 0.62329(16) 0.0249(6) Uani 1 1 d . . 1
H2 H 0.2066 0.0167 0.6128 0.030 Uiso 1 1 calc R . 1
C3 C 0.18668(9) 0.2052(5) 0.69132(13) 0.0235(5) Uani 1 1 d . . 1
C4 C 0.14339(11) 0.3221(5) 0.70356(17) 0.0300(7) Uani 1 1 d . . 1
H4 H 0.1489 0.3985 0.7496 0.036 Uiso 1 1 calc R . 1
C5 C 0.09141(12) 0.3254(4) 0.64680(17) 0.0285(6) Uani 1 1 d . . 1
H5 H 0.0620 0.4077 0.6540 0.034 Uiso 1 1 calc R . 1
C6 C 0.24451(10) 0.1988(5) 0.74623(14) 0.0263(6) Uani 1 1 d . . 1
O1 O 0.28762(9) 0.1379(4) 0.72679(13) 0.0435(6) Uani 1 1 d . . 1
O2 O 0.24310(7) 0.2730(3) 0.81990(10) 0.0297(5) Uani 1 1 d . . 1
C7 C 0.29803(11) 0.2857(5) 0.87441(14) 0.0284(6) Uani 1 1 d . . 1
H7 H 0.3272 0.2067 0.8552 0.034 Uiso 1 1 calc R . 1
C8 C 0.32144(11) 0.4706(5) 0.88361(14) 0.0284(6) Uani 1 1 d . . 1
H8 H 0.2886 0.5572 0.8775 0.034 Uiso 1 1 calc R . 1
C9 C 0.35565(11) 0.4732(6) 0.97123(16) 0.0340(7) Uani 1 1 d . . 1
N2 N 0.33213(9) 0.3415(4) 1.01279(12) 0.0288(6) Uani 1 1 d . . 1
C10 C 0.29185(10) 0.2364(5) 0.96187(14) 0.0281(7) Uani 1 1 d . . 1
O3 O 0.35830(9) 0.5059(3) 0.82562(12) 0.0324(5) Uani 1 1 d . . 1
C11 C 0.35966(11) 0.6751(5) 0.79992(16) 0.0318(8) Uani 1 1 d . . 1
O4 O 0.33494(12) 0.7950(4) 0.82582(17) 0.0536(7) Uani 1 1 d . . 1
C12 C -0.10406(10) 0.1892(5) 0.73339(14) 0.0253(7) Uani 1 1 d . . 1
C13 C -0.06982(12) 0.0509(5) 0.71548(17) 0.0300(6) Uani 1 1 d . . 1
H13 H -0.0665 -0.0539 0.7471 0.036 Uiso 1 1 calc R . 1
C14 C -0.04066(13) 0.0690(5) 0.65071(17) 0.0296(6) Uani 1 1 d . . 1
H14 H -0.0173 -0.0261 0.6381 0.036 Uiso 1 1 calc R . 1
N3 N -0.04384(7) 0.2158(4) 0.60437(10) 0.0198(4) Uani 1 1 d . . 1
C15 C -0.07624(11) 0.3509(4) 0.62320(16) 0.0257(6) Uani 1 1 d . . 1
H15 H -0.0786 0.4555 0.5915 0.031 Uiso 1 1 calc R . 1
C16 C -0.10640(12) 0.3405(4) 0.68834(17) 0.0286(6) Uani 1 1 d . . 1
H16 H -0.1285 0.4381 0.7014 0.034 Uiso 1 1 calc R . 1
O5 O 0.39452(10) 0.5703(5) 0.99800(14) 0.0547(8) Uani 1 1 d . . 1
C17 C 0.34660(12) 0.3166(5) 1.09987(15) 0.0313(7) Uani 1 1 d . . 1
C18 C 0.40447(13) 0.2926(6) 1.13549(17) 0.0420(9) Uani 1 1 d . . 1
H18 H 0.4342 0.2938 1.1030 0.050 Uiso 1 1 calc R . 1
C19 C 0.41832(14) 0.2667(6) 1.21993(17) 0.0450(10) Uani 1 1 d . . 1
H19 H 0.4578 0.2504 1.2454 0.054 Uiso 1 1 calc R . 1
C20 C 0.37479(15) 0.2646(5) 1.26640(16) 0.0404(8) Uani 1 1 d . . 1
H20 H 0.3844 0.2476 1.3239 0.049 Uiso 1 1 calc R . 1
C21 C 0.31735(14) 0.2869(5) 1.22994(17) 0.0346(7) Uani 1 1 d . . 1
H21 H 0.2876 0.2825 1.2623 0.041 Uiso 1 1 calc R . 1
C22 C 0.30260(12) 0.3159(4) 1.14603(16) 0.0290(6) Uani 1 1 d . . 1
H22 H 0.2631 0.3347 1.1210 0.035 Uiso 1 1 calc R . 1
O6 O 0.26161(10) 0.1246(4) 0.98300(13) 0.0410(6) Uani 1 1 d . . 1
C23 C 0.27172(16) 0.5334(8) 0.5825(3) 0.0639(13) Uani 1 1 d . D 1
H23A H 0.2938 0.6413 0.5771 0.096 Uiso 1 1 calc R D 1
H23B H 0.2921 0.4326 0.5639 0.096 Uiso 1 1 calc R D 1
H23C H 0.2682 0.5166 0.6400 0.096 Uiso 1 1 calc R D 1
C24 C 0.21304(14) 0.5483(6) 0.5323(2) 0.0442(8) Uani 1 1 d . D 1
H24A H 0.2158 0.5603 0.4738 0.053 Uiso 1 1 calc R D 1
H24B H 0.1896 0.4425 0.5391 0.053 Uiso 1 1 calc R D 1
O7 O 0.18701(11) 0.7001(6) 0.55994(19) 0.0681(9) Uani 1 1 d . D 1
H7A H 0.1548 0.6729 0.5727 0.102 Uiso 1 1 calc R D 1
Cl1 Cl 0.45113(7) 1.1133(5) 0.91670(17) 0.1625(11) Uani 1 1 d D E 1
C25 C 0.4871(3) 0.9066(14) 0.9586(6) 0.1625(11) Uani 1 1 d D . 1
H25A H 0.4576 0.8114 0.9500 0.195 Uiso 1 1 calc R . 1
H25B H 0.5175 0.8766 0.9261 0.195 Uiso 1 1 calc R . 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
F1 Zn1 F4 180.000(1) . . ?
F1 Zn1 N1 90.44(9) . . ?
F4 Zn1 N1 89.56(9) . . ?
F1 Zn1 N1 90.44(9) . 2_556 ?
F4 Zn1 N1 89.56(9) . 2_556 ?
N1 Zn1 N1 179.12(19) . 2_556 ?
F1 Zn1 N3 90.33(9) . 2_556 ?
F4 Zn1 N3 89.67(9) . 2_556 ?
N1 Zn1 N3 91.08(6) . 2_556 ?
N1 Zn1 N3 88.91(6) 2_556 2_556 ?
F1 Zn1 N3 90.33(9) . . ?
F4 Zn1 N3 89.67(9) . . ?
N1 Zn1 N3 88.91(6) . . ?
N1 Zn1 N3 91.09(6) 2_556 . ?
N3 Zn1 N3 179.34(18) 2_556 . ?
F2 Si1 F2 178.7(2) 2_556 . ?
F2 Si1 F3 90.75(9) 2_556 2_556 ?
F2 Si1 F3 89.26(9) . 2_556 ?
F2 Si1 F3 89.25(9) 2_556 . ?
F2 Si1 F3 90.75(9) . . ?
F3 Si1 F3 179.8(2) 2_556 . ?
F2 Si1 F1 89.37(11) 2_556 . ?
F2 Si1 F1 89.37(11) . . ?
F3 Si1 F1 90.12(11) 2_556 . ?
F3 Si1 F1 90.12(11) . . ?
F2 Si1 F4 90.63(11) 2_556 1_565 ?
F2 Si1 F4 90.63(11) . 1_565 ?
F3 Si1 F4 89.88(11) 2_556 1_565 ?
F3 Si1 F4 89.88(11) . 1_565 ?
F1 Si1 F4 179.998(1) . 1_565 ?
Si1 F1 Zn1 180.0 . . ?
Si1 F4 Zn1 180.0 1_545 . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Zn1 121.01(19) . . ?
C5 N1 Zn1 120.66(19) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C6 122.3(3) . . ?
C2 C3 C6 118.4(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O1 C6 O2 124.0(2) . . ?
O1 C6 C3 123.9(2) . . ?
O2 C6 C3 112.1(2) . . ?
C6 O2 C7 115.97(19) . . ?
O2 C7 C8 113.2(2) . . ?
O2 C7 C10 111.1(2) . . ?
C8 C7 C10 103.0(2) . . ?
O2 C7 H7 109.8 . . ?
C8 C7 H7 109.8 . . ?
C10 C7 H7 109.8 . . ?
O3 C8 C7 111.0(3) . . ?
O3 C8 C9 111.5(2) . . ?
C7 C8 C9 103.1(3) . . ?
O3 C8 H8 110.4 . . ?
C7 C8 H8 110.4 . . ?
C9 C8 H8 110.4 . . ?
O5 C9 N2 127.2(3) . . ?
O5 C9 C8 126.6(3) . . ?
N2 C9 C8 106.2(3) . . ?
C9 N2 C10 113.2(2) . . ?
C9 N2 C17 123.6(3) . . ?
C10 N2 C17 123.2(3) . . ?
O6 C10 N2 126.6(2) . . ?
O6 C10 C7 127.7(3) . . ?
N2 C10 C7 105.6(2) . . ?
C11 O3 C8 116.2(2) . . ?
O4 C11 O3 124.6(3) . . ?
O4 C11 C12 125.2(3) . 3 ?
O3 C11 C12 110.2(3) . 3 ?
C16 C12 C13 119.3(2) . . ?
C16 C12 C11 119.2(3) . 3_445 ?
C13 C12 C11 121.5(3) . 3_445 ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N3 C14 C13 122.9(3) . . ?
N3 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C15 N3 C14 118.4(2) . . ?
C15 N3 Zn1 123.1(2) . . ?
C14 N3 Zn1 118.4(2) . . ?
N3 C15 C16 121.2(3) . . ?
N3 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C12 C16 C15 119.8(3) . . ?
C12 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 121.5(3) . . ?
C22 C17 N2 119.5(2) . . ?
C18 C17 N2 119.0(2) . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 118.6(3) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
O7 C24 C23 106.6(3) . . ?
O7 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O7 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C25 C25 Cl1 117.1(5) 2_657 . ?
C25 C25 H25A 108.0 2_657 . ?
Cl1 C25 H25A 108.0 . . ?
C25 C25 H25B 108.0 2_657 . ?
Cl1 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
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
Zn1 F1 2.055(3) . ?
Zn1 F4 2.114(3) . ?
Zn1 N1 2.1349(17) . ?
Zn1 N1 2.1349(17) 2_556 ?
Zn1 N3 2.1613(16) 2_556 ?
Zn1 N3 2.1613(16) . ?
Si1 F2 1.6509(13) 2_556 ?
Si1 F2 1.6509(13) . ?
Si1 F3 1.6669(14) 2_556 ?
Si1 F3 1.6669(14) . ?
Si1 F1 1.708(3) . ?
Si1 F4 1.723(3) 1_565 ?
F4 Si1 1.723(3) 1_545 ?
N1 C1 1.343(4) . ?
N1 C5 1.349(4) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 C6 1.488(3) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.200(3) . ?
C6 O2 1.353(3) . ?
O2 C7 1.434(3) . ?
C7 C8 1.505(5) . ?
C7 C10 1.531(3) . ?
C7 H7 1.0000 . ?
C8 O3 1.424(3) . ?
C8 C9 1.531(3) . ?
C8 H8 1.0000 . ?
C9 O5 1.191(4) . ?
C9 N2 1.383(4) . ?
N2 C10 1.397(4) . ?
N2 C17 1.438(3) . ?
C10 O6 1.195(4) . ?
O3 C11 1.357(4) . ?
C11 O4 1.197(4) . ?
C11 C12 1.508(3) 3 ?
C12 C16 1.367(4) . ?
C12 C13 1.383(4) . ?
C12 C11 1.508(3) 3_445 ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.350(4) . ?
C14 H14 0.9500 . ?
N3 C15 1.343(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.384(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.474(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O7 1.417(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O7 H7A 0.8400 . ?
Cl1 C25 1.856(9) . ?
C25 C25 1.400(17) 2_657 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
