#------------------------------------------------------------------------------
#$Date: 2017-10-28 08:30:10 +0300 (Sat, 28 Oct 2017) $
#$Revision: 202404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547807.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_1547807
loop_
_publ_author_name
'Li, Xiaoying'
'Poon, Chun-Ting'
'Hong, Eugene Yau-Hin'
'Wong, Hok-Lai'
'Chan, Alan Kwun-Wa'
'Wu, Lixin'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Multi-modulation for self-assemblies of amphiphilic rigid--soft compounds
 through alteration of solution polarity and temperature
;
_journal_name_full               'Soft Matter'
_journal_paper_doi               10.1039/C7SM01754E
_journal_year                    2017
_chemical_formula_moiety         'C74 H60 N2 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H64 Cl4 N2 O12'
_chemical_formula_weight         1339.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.07(2)
_cell_angle_beta                 106.042(17)
_cell_angle_gamma                113.592(19)
_cell_formula_units_Z            1
_cell_length_a                   10.910(5)
_cell_length_b                   13.241(8)
_cell_length_c                   14.469(7)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.49
_cell_volume                     1701.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13409
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                3400
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sm01754e2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1701.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1547807
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.4852(4) 0.0502(3) 0.9268(3) 0.0391(8) Uani 1 1 d . . .
H1 H 1.4747 0.0834 0.8769 0.047 Uiso 1 1 calc R . .
C2 C 1.3791(3) 0.0149(3) 0.9653(3) 0.0337(8) Uani 1 1 d . . .
C3 C 1.3932(4) -0.0368(3) 1.0382(3) 0.0385(8) Uani 1 1 d . . .
H3 H 1.3212 -0.0622 1.0634 0.046 Uiso 1 1 calc R . .
C4 C 1.2109(3) 0.0909(3) 0.9947(3) 0.0335(8) Uani 1 1 d . . .
C5 C 1.2734(4) 0.1482(3) 1.1030(3) 0.0398(9) Uani 1 1 d . . .
H5 H 1.3569 0.1499 1.1444 0.048 Uiso 1 1 calc R . .
C6 C 1.2069(4) 0.2017(4) 1.1459(3) 0.0418(9) Uani 1 1 d . . .
H6 H 1.2456 0.2389 1.2180 0.050 Uiso 1 1 calc R . .
C7 C 1.0823(4) 0.2028(3) 1.0853(3) 0.0391(8) Uani 1 1 d . . .
C8 C 1.0224(4) 0.1462(3) 0.9775(3) 0.0369(8) Uani 1 1 d . . .
H8 H 0.9396 0.1455 0.9363 0.044 Uiso 1 1 calc R . .
C9 C 1.0868(3) 0.0913(3) 0.9321(3) 0.0336(8) Uani 1 1 d . . .
C10 C 1.0564(4) 0.0303(3) 0.8257(3) 0.0351(8) Uani 1 1 d . . .
C11 C 0.9462(4) 0.0015(4) 0.7320(3) 0.0405(9) Uani 1 1 d . . .
H11 H 0.8759 0.0246 0.7310 0.049 Uiso 1 1 calc R . .
C12 C 0.9426(4) -0.0624(4) 0.6398(3) 0.0467(10) Uani 1 1 d . . .
C13 C 1.0481(4) -0.0972(4) 0.6426(3) 0.0539(11) Uani 1 1 d . . .
H13 H 1.0441 -0.1401 0.5803 0.065 Uiso 1 1 calc R . .
C14 C 1.1582(4) -0.0700(4) 0.7349(3) 0.0500(10) Uani 1 1 d . . .
H14 H 1.2278 -0.0937 0.7357 0.060 Uiso 1 1 calc R . .
C15 C 1.1607(4) -0.0056(3) 0.8265(3) 0.0370(8) Uani 1 1 d . . .
C16 C 1.0193(4) 0.2657(4) 1.1311(3) 0.0433(9) Uani 1 1 d . . .
C17 C 0.9683(4) 0.3235(4) 1.1617(3) 0.0485(10) Uani 1 1 d . . .
C18 C 0.9104(4) 0.3990(4) 1.1955(3) 0.0470(10) Uani 1 1 d . . .
C19 C 0.9848(5) 0.4869(5) 1.2944(4) 0.0636(12) Uani 1 1 d . A .
H19 H 1.0685 0.4942 1.3415 0.076 Uiso 1 1 calc R . .
C20 C 0.9340(5) 0.5638(5) 1.3227(4) 0.0629(12) Uani 1 1 d . . .
O1 O 0.994(3) 0.646(3) 1.429(2) 0.079(5) Uani 0.58(8) 1 d P A 1
C24 C 1.112(4) 0.657(3) 1.4982(16) 0.124(11) Uani 0.58(8) 1 d P A 1
H24D H 1.1329 0.7079 1.5660 0.186 Uiso 0.58(8) 1 calc PR A 1
H24E H 1.1942 0.6921 1.4809 0.186 Uiso 0.58(8) 1 calc PR A 1
H24F H 1.0952 0.5803 1.4982 0.186 Uiso 0.58(8) 1 calc PR A 1
O1' O 1.008(4) 0.664(4) 1.404(3) 0.077(7) Uani 0.42(8) 1 d P A 2
C24' C 1.158(4) 0.695(6) 1.472(5) 0.20(3) Uani 0.42(8) 1 d P A 2
H24A H 1.1994 0.7664 1.5320 0.303 Uiso 0.42(8) 1 calc PR A 2
H24B H 1.2188 0.7077 1.4340 0.303 Uiso 0.42(8) 1 calc PR A 2
H24C H 1.1532 0.6308 1.4939 0.303 Uiso 0.42(8) 1 calc PR A 2
C21 C 0.8100(5) 0.5545(4) 1.2526(3) 0.0513(10) Uani 1 1 d . A .
C22 C 0.7331(4) 0.4640(4) 1.1539(3) 0.0480(10) Uani 1 1 d . . .
C23 C 0.7845(4) 0.3871(4) 1.1258(3) 0.0509(10) Uani 1 1 d . A .
H23 H 0.7342 0.3270 1.0597 0.061 Uiso 1 1 calc R . .
C25 C 0.8351(6) 0.7429(5) 1.2740(5) 0.0764(15) Uani 1 1 d . A .
H25A H 0.9376 0.7808 1.3181 0.115 Uiso 1 1 calc R . .
H25B H 0.7962 0.7930 1.2955 0.115 Uiso 1 1 calc R . .
H25C H 0.8226 0.7302 1.2032 0.115 Uiso 1 1 calc R . .
C26 C 0.5076(5) 0.3539(5) 1.0060(4) 0.0711(13) Uani 1 1 d . . .
H26A H 0.5490 0.3381 0.9577 0.107 Uiso 1 1 calc R A .
H26B H 0.4235 0.3603 0.9721 0.107 Uiso 1 1 calc R . .
H26C H 0.4786 0.2899 1.0303 0.107 Uiso 1 1 calc R . .
C27 C 0.8243(4) -0.0941(4) 0.5432(3) 0.0529(10) Uani 1 1 d . . .
C28 C 0.7213(5) -0.1188(4) 0.4689(3) 0.0550(11) Uani 1 1 d . . .
C29 C 0.5887(4) -0.1548(4) 0.3805(3) 0.0499(10) Uani 1 1 d . . .
C30 C 0.5419(4) -0.0718(4) 0.3731(3) 0.0506(10) Uani 1 1 d . . .
H30 H 0.5961 0.0055 0.4232 0.061 Uiso 1 1 calc R . .
C31 C 0.4139(4) -0.1061(4) 0.2901(3) 0.0438(9) Uani 1 1 d . . .
C32 C 0.3336(4) -0.2204(4) 0.2149(3) 0.0422(9) Uani 1 1 d . . .
C33 C 0.3829(4) -0.3011(4) 0.2229(3) 0.0458(9) Uani 1 1 d . . .
C34 C 0.5102(4) -0.2687(4) 0.3060(3) 0.0519(10) Uani 1 1 d . . .
H34 H 0.5422 -0.3234 0.3113 0.062 Uiso 1 1 calc R . .
C35 C 0.4468(5) 0.0913(5) 0.3430(4) 0.0668(13) Uani 1 1 d . . .
H35A H 0.4710 0.0981 0.4140 0.100 Uiso 1 1 calc R . .
H35B H 0.3934 0.1324 0.3278 0.100 Uiso 1 1 calc R . .
H35C H 0.5353 0.1259 0.3327 0.100 Uiso 1 1 calc R . .
C36 C 0.0750(5) -0.3396(5) 0.1198(5) 0.0806(17) Uani 1 1 d . . .
H36A H 0.0798 -0.4112 0.1158 0.121 Uiso 1 1 calc R . .
H36B H -0.0018 -0.3552 0.0573 0.121 Uiso 1 1 calc R . .
H36C H 0.0551 -0.3134 0.1786 0.121 Uiso 1 1 calc R . .
C37 C 0.3393(6) -0.4997(5) 0.1513(5) 0.0739(14) Uani 1 1 d . . .
H37A H 0.4370 -0.4732 0.1549 0.111 Uiso 1 1 calc R . .
H37B H 0.2719 -0.5720 0.0911 0.111 Uiso 1 1 calc R . .
H37C H 0.3354 -0.5141 0.2128 0.111 Uiso 1 1 calc R . .
C38 C 0.6655(9) 0.5609(7) 0.4592(5) 0.112(2) Uani 1 1 d . . .
H38A H 0.7366 0.6098 0.4377 0.134 Uiso 1 1 calc R . .
H38B H 0.5881 0.5814 0.4471 0.134 Uiso 1 1 calc R . .
Cl1 Cl 0.7490(3) 0.5980(3) 0.58879(16) 0.1425(9) Uani 1 1 d . . .
Cl2 Cl 0.5908(3) 0.4146(2) 0.3806(2) 0.1558(10) Uani 1 1 d . . .
N1 N 1.2557(3) 0.0317(3) 0.9304(2) 0.0364(7) Uani 1 1 d . . .
O2 O 0.7594(3) 0.6316(3) 1.2816(2) 0.0597(8) Uani 1 1 d . . .
O3 O 0.6132(3) 0.4618(3) 1.0913(3) 0.0721(9) Uani 1 1 d . A .
O4 O 0.3592(3) -0.0306(3) 0.2759(2) 0.0575(8) Uani 1 1 d . . .
O5 O 0.2117(3) -0.2490(3) 0.1311(2) 0.0550(8) Uani 1 1 d . . .
O6 O 0.3006(3) -0.4107(3) 0.1439(2) 0.0595(8) 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'
O O 0.0106 0.0060 '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
C3 C1 C2 120.6(3) 2_857
C3 C1 H1 119.7 2_857
C2 C1 H1 119.7 .
C1 C2 C3 119.7(3) .
C1 C2 N1 120.1(3) .
C3 C2 N1 120.1(3) .
C1 C3 C2 119.6(3) 2_857
C1 C3 H3 120.2 2_857
C2 C3 H3 120.2 .
N1 C4 C5 129.9(3) .
N1 C4 C9 108.8(3) .
C5 C4 C9 121.2(3) .
C6 C5 C4 117.4(3) .
C6 C5 H5 121.3 .
C4 C5 H5 121.3 .
C5 C6 C7 122.6(3) .
C5 C6 H6 118.7 .
C7 C6 H6 118.7 .
C8 C7 C6 119.2(3) .
C8 C7 C16 118.9(3) .
C6 C7 C16 121.8(4) .
C9 C8 C7 119.6(3) .
C9 C8 H8 120.2 .
C7 C8 H8 120.2 .
C8 C9 C4 120.0(3) .
C8 C9 C10 133.3(3) .
C4 C9 C10 106.6(3) .
C11 C10 C15 120.1(3) .
C11 C10 C9 132.0(3) .
C15 C10 C9 107.9(3) .
C10 C11 C12 118.9(3) .
C10 C11 H11 120.5 .
C12 C11 H11 120.5 .
C11 C12 C13 119.9(3) .
C11 C12 C27 117.9(3) .
C13 C12 C27 122.1(4) .
C14 C13 C12 122.1(4) .
C14 C13 H13 118.9 .
C12 C13 H13 118.9 .
C13 C14 C15 117.3(3) .
C13 C14 H14 121.4 .
C15 C14 H14 121.4 .
C14 C15 C10 121.7(3) .
C14 C15 N1 129.9(3) .
C10 C15 N1 108.4(3) .
C17 C16 C7 173.0(4) .
C16 C17 C18 176.2(4) .
C19 C18 C23 120.2(4) .
C19 C18 C17 120.3(4) .
C23 C18 C17 119.4(4) .
C20 C19 C18 119.6(4) .
C20 C19 H19 120.2 .
C18 C19 H19 120.2 .
O1' C20 C19 125.5(15) .
O1' C20 C21 112.2(16) .
C19 C20 C21 120.6(5) .
O1' C20 O1 20(2) .
C19 C20 O1 121.8(12) .
C21 C20 O1 117.1(11) .
C24 O1 C20 119(2) .
O1 C24 H24D 109.5 .
O1 C24 H24E 109.5 .
H24D C24 H24E 109.5 .
O1 C24 H24F 109.5 .
H24D C24 H24F 109.5 .
H24E C24 H24F 109.5 .
C20 O1' C24' 116(3) .
O1' C24' H24A 109.5 .
O1' C24' H24B 109.5 .
H24A C24' H24B 109.5 .
O1' C24' H24C 109.5 .
H24A C24' H24C 109.5 .
H24B C24' H24C 109.5 .
O2 C21 C20 120.3(4) .
O2 C21 C22 119.9(4) .
C20 C21 C22 119.7(4) .
O3 C22 C23 125.2(4) .
O3 C22 C21 115.3(4) .
C23 C22 C21 119.4(4) .
C22 C23 C18 120.4(4) .
C22 C23 H23 119.8 .
C18 C23 H23 119.8 .
O2 C25 H25A 109.5 .
O2 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
O2 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
O3 C26 H26A 109.5 .
O3 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
O3 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 C12 174.6(4) .
C27 C28 C29 175.9(5) .
C34 C29 C30 120.8(3) .
C34 C29 C28 120.5(4) .
C30 C29 C28 118.7(4) .
C31 C30 C29 119.1(4) .
C31 C30 H30 120.4 .
C29 C30 H30 120.4 .
O4 C31 C32 115.8(3) .
O4 C31 C30 123.4(4) .
C32 C31 C30 120.8(4) .
O5 C32 C31 119.0(3) .
O5 C32 C33 121.7(4) .
C31 C32 C33 119.3(3) .
O6 C33 C32 115.8(3) .
O6 C33 C34 123.4(4) .
C32 C33 C34 120.8(4) .
C29 C34 C33 119.3(4) .
C29 C34 H34 120.4 .
C33 C34 H34 120.4 .
O4 C35 H35A 109.5 .
O4 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
O4 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
O5 C36 H36A 109.5 .
O5 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
O5 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
O6 C37 H37A 109.5 .
O6 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
O6 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
Cl1 C38 Cl2 116.7(4) .
Cl1 C38 H38A 108.1 .
Cl2 C38 H38A 108.1 .
Cl1 C38 H38B 108.1 .
Cl2 C38 H38B 108.1 .
H38A C38 H38B 107.3 .
C4 N1 C15 108.3(3) .
C4 N1 C2 125.3(3) .
C15 N1 C2 126.4(3) .
C21 O2 C25 113.0(3) .
C22 O3 C26 117.0(4) .
C31 O4 C35 118.0(3) .
C32 O5 C36 116.4(3) .
C33 O6 C37 118.5(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.381(5) 2_857
C1 C2 1.383(5) .
C1 H1 0.9300 .
C2 C3 1.388(5) .
C2 N1 1.424(4) .
C3 C1 1.381(5) 2_857
C3 H3 0.9300 .
C4 N1 1.396(4) .
C4 C5 1.398(5) .
C4 C9 1.409(5) .
C5 C6 1.370(5) .
C5 H5 0.9300 .
C6 C7 1.407(5) .
C6 H6 0.9300 .
C7 C8 1.392(5) .
C7 C16 1.438(5) .
C8 C9 1.379(5) .
C8 H8 0.9300 .
C9 C10 1.439(5) .
C10 C11 1.389(5) .
C10 C15 1.395(5) .
C11 C12 1.389(5) .
C11 H11 0.9300 .
C12 C13 1.395(5) .
C12 C27 1.449(5) .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 C15 1.391(5) .
C14 H14 0.9300 .
C15 N1 1.405(4) .
C16 C17 1.190(5) .
C17 C18 1.445(5) .
C18 C19 1.382(6) .
C18 C23 1.385(6) .
C19 C20 1.378(6) .
C19 H19 0.9300 .
C20 O1' 1.31(4) .
C20 C21 1.388(6) .
C20 O1 1.44(3) .
O1 C24 1.32(4) .
C24 H24D 0.9600 .
C24 H24E 0.9600 .
C24 H24F 0.9600 .
O1' C24' 1.49(5) .
C24' H24A 0.9600 .
C24' H24B 0.9600 .
C24' H24C 0.9600 .
C21 O2 1.381(5) .
C21 C22 1.392(6) .
C22 O3 1.355(5) .
C22 C23 1.383(5) .
C23 H23 0.9300 .
C25 O2 1.420(6) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O3 1.411(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.185(5) .
C28 C29 1.452(5) .
C29 C34 1.375(6) .
C29 C30 1.396(6) .
C30 C31 1.384(5) .
C30 H30 0.9300 .
C31 O4 1.378(5) .
C31 C32 1.383(6) .
C32 O5 1.371(4) .
C32 C33 1.388(6) .
C33 O6 1.364(5) .
C33 C34 1.388(5) .
C34 H34 0.9300 .
C35 O4 1.416(6) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O5 1.426(5) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 O6 1.417(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 Cl1 1.694(7) .
C38 Cl2 1.713(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
