#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:09:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233238.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_7233238
loop_
_publ_author_name
'Forquin, Benjamin'
'Berthaud, Julien'
'Jouaiti, Abdelaziz'
'Kyritskas, Nathalie'
'Ferlay, Sylvie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: enantiomerically pure chiral crystals based on
 trans-1,2-cyclohexanediol
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5129
_journal_paper_doi               10.1039/C9CE00807A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H25 Cd N2 O6 [+ solvent]'
_chemical_formula_sum            'C30 H25 Cd N2 O6'
_chemical_formula_weight         621.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-04-05 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.454(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0435(14)
_cell_length_b                   11.6969(8)
_cell_length_c                   18.4980(15)
_cell_measurement_reflns_used    19000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     3184.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19760
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.112
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 2510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         8357
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                6953
_reflns_number_total             8357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00807a2.cif
_cod_data_source_block           e4507a_c
_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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233236--7233242.cif.
;
_cod_database_code               7233238
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.42613(2) 0.64854(4) 0.05972(2) 0.01814(8) Uani 1 1 d . .
O1 O 0.57875(18) 0.6516(6) 0.07808(15) 0.0269(6) Uani 1 1 d . .
O2 O 0.7044(2) 0.6331(5) 0.05869(17) 0.0264(10) Uani 1 1 d . .
C1 C 0.6633(3) 0.6338(6) 0.1043(2) 0.0197(13) Uani 1 1 d . .
C2 C 0.7147(4) 0.6107(5) 0.1891(3) 0.0491(6) Uani 1 1 d . .
C3 C 0.8056(4) 0.5757(6) 0.2161(3) 0.0491(6) Uani 1 1 d . .
H3 H 0.8349 0.5727 0.1805 0.059 Uiso 1 1 calc R U
C4 C 0.8530(4) 0.5455(6) 0.2941(3) 0.0491(6) Uani 1 1 d . .
H4 H 0.9135 0.5178 0.3113 0.059 Uiso 1 1 calc R U
C5 C 0.8119(4) 0.5556(6) 0.3476(3) 0.0491(6) Uani 1 1 d . .
C6 C 0.7223(4) 0.5871(6) 0.3213(3) 0.0491(6) Uani 1 1 d . .
H6 H 0.6929 0.5897 0.3569 0.059 Uiso 1 1 calc R U
C7 C 0.6746(4) 0.6151(6) 0.2426(3) 0.0491(6) Uani 1 1 d . .
H7 H 0.6129 0.6379 0.2251 0.059 Uiso 1 1 calc R U
O3 O 0.8674(3) 0.5272(4) 0.4234(2) 0.0491(6) Uani 1 1 d . .
C8 C 0.8296(4) 0.5042(7) 0.4818(3) 0.059(2) Uani 1 1 d . .
H8 H 0.7653 0.5315 0.4620 0.071 Uiso 1 1 calc R U
C9 C 0.8331(5) 0.3786(7) 0.4958(4) 0.062(2) Uani 1 1 d . .
H9 H 0.8965 0.3500 0.5107 0.074 Uiso 1 1 calc R U
C10 C 0.8000(6) 0.3497(7) 0.5610(4) 0.083(3) Uani 1 1 d . .
H10A H 0.8047 0.2664 0.5713 0.100 Uiso 1 1 calc R U
H10B H 0.7356 0.3726 0.5445 0.100 Uiso 1 1 calc R U
C11 C 0.8600(7) 0.4153(8) 0.6364(4) 0.093(3) Uani 1 1 d . .
H11A H 0.8389 0.3988 0.6789 0.111 Uiso 1 1 calc R U
H11B H 0.9236 0.3887 0.6541 0.111 Uiso 1 1 calc R U
C12 C 0.8562(7) 0.5407(7) 0.6219(4) 0.085(3) Uani 1 1 d . .
H12 H 0.8377 0.5960 0.6501 0.102 Uiso 1 1 calc R U
C13 C 0.8862(6) 0.5679(7) 0.5549(4) 0.075(2) Uani 1 1 d . .
H13A H 0.8805 0.6511 0.5441 0.090 Uiso 1 1 calc R U
H13B H 0.9509 0.5466 0.5710 0.090 Uiso 1 1 calc R U
O4 O 0.7709(3) 0.3189(5) 0.4251(3) 0.0693(15) Uani 1 1 d . .
C14 C 0.8032(4) 0.2818(6) 0.3699(4) 0.0524(18) Uani 1 1 d . .
C15 C 0.8915(5) 0.2541(7) 0.3851(4) 0.0524(18) Uani 1 1 d . .
H15 H 0.9363 0.2622 0.4372 0.088 Uiso 1 1 calc R U
C16 C 0.9168(4) 0.2151(6) 0.3272(3) 0.0553(19) Uani 1 1 d . .
H16 H 0.9779 0.1930 0.3395 0.066 Uiso 1 1 calc R U
C17 C 0.8528(3) 0.2079(4) 0.2504(3) 0.0281(11) Uani 1 1 d . .
C18 C 0.7645(4) 0.2341(6) 0.2351(4) 0.0494(17) Uani 1 1 d . .
H18 H 0.7193 0.2263 0.1832 0.059 Uiso 1 1 calc R U
C19 C 0.7404(4) 0.2727(6) 0.2962(4) 0.0547(19) Uani 1 1 d . .
H19 H 0.6791 0.2925 0.2850 0.066 Uiso 1 1 calc R U
C20 C 0.8792(3) 0.1736(3) 0.1845(3) 0.0220(13) Uani 1 1 d . .
O5 O 0.8177(2) 0.1584(6) 0.11737(17) 0.0319(8) Uani 1 1 d . .
O6 O 0.9620(2) 0.1667(4) 0.19738(18) 0.0253(11) Uani 1 1 d . .
N1 N 0.4347(2) 0.4522(2) 0.0626(2) 0.0297(7) Uani 1 1 d G .
C21 C 0.51353(19) 0.3920(3) 0.1061(2) 0.0297(7) Uani 1 1 d G .
H21 H 0.5682 0.4321 0.1351 0.036 Uiso 1 1 calc R U
C22 C 0.5123(2) 0.2732(3) 0.1073(2) 0.0297(7) Uani 1 1 d G .
H22 H 0.5661 0.2321 0.1370 0.036 Uiso 1 1 calc R U
C23 C 0.4323(3) 0.2146(2) 0.0648(3) 0.0297(7) Uani 1 1 d G .
C24 C 0.3535(2) 0.2748(3) 0.0212(2) 0.0297(7) Uani 1 1 d G .
H24 H 0.2988 0.2348 -0.0078 0.036 Uiso 1 1 calc R U
C25 C 0.35472(19) 0.3936(3) 0.0201(2) 0.0297(7) Uani 1 1 d G .
H25 H 0.3009 0.4348 -0.0097 0.036 Uiso 1 1 calc R U
N2 N 0.4322(3) 0.8479(3) 0.0604(3) 0.0189(9) Uani 1 1 d . .
C26 C 0.4873(3) 0.9043(4) 0.1211(3) 0.0261(12) Uani 1 1 d . .
H26 H 0.5282 0.8615 0.1643 0.031 Uiso 1 1 calc R U
C27 C 0.4909(4) 1.0215(4) 0.1272(3) 0.0255(12) Uani 1 1 d . .
H27 H 0.5326 1.0573 0.1736 0.031 Uiso 1 1 calc R U
C28 C 0.4321(3) 1.0879(4) 0.0639(3) 0.0136(9) Uani 1 1 d . .
C29 C 0.3734(4) 1.0262(4) -0.0002(3) 0.0274(12) Uani 1 1 d . .
H29 H 0.3310 1.0649 -0.0448 0.033 Uiso 1 1 calc R U
C30 C 0.3771(3) 0.9088(4) 0.0010(3) 0.0263(12) Uani 1 1 d . .
H30 H 0.3370 0.8689 -0.0442 0.032 Uiso 1 1 calc R U
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'
Cd Cd -0.8075 1.2024 '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 Cd1 N2 174.60(10) . .
N1 Cd1 O1 87.8(2) . .
N2 Cd1 O1 86.8(2) . .
N1 Cd1 O2 88.16(16) . 2_655
N2 Cd1 O2 95.81(17) . 2_655
O1 Cd1 O2 128.94(10) . 2_655
N1 Cd1 O5 94.9(2) . 3_455
N2 Cd1 O5 89.2(2) . 3_455
O1 Cd1 O5 147.81(10) . 3_455
O2 Cd1 O5 83.25(10) 2_655 3_455
N1 Cd1 O6 94.45(16) . 3_455
N2 Cd1 O6 85.04(16) . 3_455
O1 Cd1 O6 92.85(10) . 3_455
O2 Cd1 O6 138.21(10) 2_655 3_455
O5 Cd1 O6 54.97(10) 3_455 3_455
N1 Cd1 O1 90.8(2) . 2_655
N2 Cd1 O1 88.6(2) . 2_655
O1 Cd1 O1 75.84(9) . 2_655
O2 Cd1 O1 53.35(9) 2_655 2_655
O5 Cd1 O1 136.01(10) 3_455 2_655
O6 Cd1 O1 167.34(13) 3_455 2_655
N1 Cd1 C20 97.07(13) . 3_455
N2 Cd1 C20 84.97(14) . 3_455
O1 Cd1 C20 120.30(13) . 3_455
O2 Cd1 C20 110.72(13) 2_655 3_455
O5 Cd1 C20 27.52(12) 3_455 3_455
O6 Cd1 C20 27.55(12) 3_455 3_455
O1 Cd1 C20 162.13(14) 2_655 3_455
C1 O1 Cd1 163.2(4) . .
C1 O1 Cd1 89.0(2) . 2_655
Cd1 O1 Cd1 104.13(9) . 2_655
C1 O2 Cd1 96.5(3) . 2_655
O2 C1 O1 120.8(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 119.8(4) . .
C7 C2 C3 118.1(5) . .
C7 C2 C1 122.2(5) . .
C3 C2 C1 119.6(5) . .
C4 C3 C2 120.6(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.0(6) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
O3 C5 C6 126.2(5) . .
O3 C5 C4 114.0(5) . .
C6 C5 C4 119.7(5) . .
C5 C6 C7 119.8(6) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 121.7(5) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C5 O3 C8 120.7(4) . .
O3 C8 C9 108.2(5) . .
O3 C8 C13 107.2(6) . .
C9 C8 C13 111.6(6) . .
O3 C8 H8 109.9 . .
C9 C8 H8 109.9 . .
C13 C8 H8 109.9 . .
O4 C9 C8 110.4(6) . .
O4 C9 C10 105.7(7) . .
C8 C9 C10 110.7(6) . .
O4 C9 H9 110.0 . .
C8 C9 H9 110.0 . .
C10 C9 H9 110.0 . .
C9 C10 C11 108.2(7) . .
C9 C10 H10A 110.1 . .
C11 C10 H10A 110.1 . .
C9 C10 H10B 110.1 . .
C11 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
C12 C11 C10 111.1(6) . .
C12 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 110.3(6) . .
C11 C12 H12 124.8 . .
C13 C12 H12 124.8 . .
C8 C13 C12 110.7(7) . .
C8 C13 H13A 109.5 . .
C12 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C14 O4 C9 119.0(5) . .
C19 C14 C15 119.3(6) . .
C19 C14 O4 115.2(6) . .
C15 C14 O4 125.5(6) . .
C16 C15 C14 121.5(6) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 119.6(6) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 118.9(5) . .
C18 C17 C20 120.0(5) . .
C16 C17 C20 121.1(5) . .
C17 C18 C19 120.1(5) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C14 C19 C18 120.5(6) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
O5 C20 O6 122.4(4) . .
O5 C20 C17 118.5(4) . .
O6 C20 C17 119.0(4) . .
O5 C20 Cd1 61.2(2) . 3_545
O6 C20 Cd1 61.6(2) . 3_545
C17 C20 Cd1 170.6(3) . 3_545
C20 O5 Cd1 91.3(3) . 3_545
C20 O6 Cd1 90.9(3) . 3_545
C21 N1 C25 120.0 . .
C21 N1 Cd1 123.48(19) . .
C25 N1 Cd1 116.48(18) . .
C22 C21 N1 120.0 . .
C22 C21 H21 120.0 . .
N1 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 C28 119.8(4) . 1_545
C24 C23 C28 120.2(4) . 1_545
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 N1 120.0 . .
C24 C25 H25 120.0 . .
N1 C25 H25 120.0 . .
C26 N2 C30 116.6(4) . .
C26 N2 Cd1 121.7(3) . .
C30 N2 Cd1 121.7(3) . .
N2 C26 C27 124.7(5) . .
N2 C26 H26 117.7 . .
C27 C26 H26 117.7 . .
C26 C27 C28 119.3(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 115.2(4) . .
C29 C28 C23 121.8(8) . 1_565
C27 C28 C23 123.0(8) . 1_565
C30 C29 C28 119.7(5) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
N2 C30 C29 124.5(5) . .
N2 C30 H30 117.7 . .
C29 C30 H30 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.300(3) .
Cd1 N2 2.334(4) .
Cd1 O1 2.334(3) .
Cd1 O2 2.359(3) 2_655
Cd1 O5 2.378(3) 3_455
Cd1 O6 2.386(3) 3_455
Cd1 O1 2.519(3) 2_655
Cd1 C20 2.713(4) 3_455
O1 C1 1.264(5) .
O1 Cd1 2.519(3) 2_655
O2 C1 1.260(5) .
O2 Cd1 2.359(3) 2_655
C1 C2 1.478(6) .
C2 C7 1.379(7) .
C2 C3 1.401(8) .
C3 C4 1.383(7) .
C3 H3 0.9500 .
C4 C5 1.394(8) .
C4 H4 0.9500 .
C5 O3 1.369(6) .
C5 C6 1.373(8) .
C6 C7 1.388(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
O3 C8 1.460(7) .
C8 C9 1.490(10) .
C8 C13 1.493(9) .
C8 H8 1.0000 .
C9 O4 1.469(8) .
C9 C10 1.537(9) .
C9 H9 1.0000 .
C10 C11 1.546(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.488(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.532(11) .
C12 H12 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
O4 C14 1.385(7) .
C14 C19 1.338(8) .
C14 C15 1.369(9) .
C15 C16 1.367(8) .
C15 H15 0.9500 .
C16 C17 1.386(7) .
C16 H16 0.9500 .
C17 C18 1.364(7) .
C17 C20 1.496(6) .
C18 C19 1.406(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O5 1.254(5) .
C20 O6 1.255(5) .
C20 Cd1 2.713(4) 3_545
O5 Cd1 2.378(3) 3_545
O6 Cd1 2.386(3) 3_545
N1 C21 1.3900 .
N1 C25 1.3900 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C28 1.482(4) 1_545
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 H25 0.9500 .
N2 C26 1.299(6) .
N2 C30 1.312(6) .
C26 C27 1.375(6) .
C26 H26 0.9500 .
C27 C28 1.409(6) .
C27 H27 0.9500 .
C28 C29 1.388(6) .
C28 C23 1.482(4) 1_565
C29 C30 1.374(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
