#------------------------------------------------------------------------------
#$Date: 2020-09-29 03:57:03 +0300 (Tue, 29 Sep 2020) $
#$Revision: 256815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559216.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_1559216
loop_
_publ_author_name
'Zhong, Ziwei'
'Xiao, Zhijie'
'Liu, Xiaohua'
'Cao, Weidi'
'Feng, Xiaoming'
_publ_section_title
;
 Catalytic asymmetric synthesis of 3,2'-pyrrolinyl spirooxindoles via
 conjugate addition/Schmidt-type rearrangement of vinyl azides and
 (E)-alkenyloxindoles
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03776A
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C31 H30 N2 O5'
_chemical_formula_weight         510.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5509(13)
_cell_length_b                   15.2802(19)
_cell_length_c                   16.524(2)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.26
_cell_measurement_theta_min      2.89
_cell_volume                     2664.0(6)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19057
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.255
_diffrn_reflns_theta_min         3.940
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2018)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, PE'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+0.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                4990
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03776a2.cif
_cod_data_source_block           cu_20191124ZZW_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1559216
_shelx_shelxl_version_number     2016/6
_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   0.743
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79720(13) 0.38666(10) 0.49273(9) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.65425(13) 0.45979(9) 0.57741(9) 0.0276(3) Uani 1 1 d . . . . .
C1 C 1.28613(17) 0.59483(12) 0.53414(12) 0.0312(4) Uani 1 1 d . . . . .
H1 H 1.313907 0.549708 0.569492 0.037 Uiso 1 1 calc R U . . .
O2 O 0.55004(12) 0.36609(9) 0.49625(10) 0.0394(3) Uani 1 1 d . . . . .
N2 N 0.94547(13) 0.55054(9) 0.53737(8) 0.0249(3) Uani 1 1 d . . . . .
C2 C 1.37378(18) 0.65210(14) 0.50038(15) 0.0412(5) Uani 1 1 d . . . . .
H2 H 1.461339 0.645695 0.512409 0.049 Uiso 1 1 calc R U . . .
C3 C 1.3342(2) 0.71803(15) 0.44960(15) 0.0472(5) Uani 1 1 d . . . . .
H3 H 1.394196 0.757650 0.427332 0.057 Uiso 1 1 calc R U . . .
O3 O 0.44928(13) 0.42001(10) 0.60553(9) 0.0404(3) Uani 1 1 d . . . . .
C4 C 1.2064(2) 0.72662(15) 0.43092(14) 0.0475(5) Uani 1 1 d . . . . .
H4 H 1.179099 0.771829 0.395531 0.057 Uiso 1 1 calc R U . . .
O4 O 0.82707(12) 0.36347(8) 0.71344(8) 0.0313(3) Uani 1 1 d . . . . .
C5 C 1.11906(19) 0.66934(13) 0.46386(12) 0.0349(4) Uani 1 1 d . . . . .
H5 H 1.031859 0.675082 0.450559 0.042 Uiso 1 1 calc R U . . .
O5 O 1.01144(15) 0.40460(13) 0.77072(10) 0.0526(4) Uani 1 1 d . . . . .
C6 C 1.15791(15) 0.60337(10) 0.51633(10) 0.0241(3) Uani 1 1 d . . . . .
C7 C 1.06365(15) 0.54601(10) 0.55537(10) 0.0230(3) Uani 1 1 d . . . . .
C9 C 0.97525(16) 0.42980(10) 0.62930(10) 0.0249(3) Uani 1 1 d . . . . .
H9 H 0.982252 0.377120 0.593674 0.030 Uiso 1 1 calc R U . . .
C8 C 1.09835(15) 0.48192(11) 0.62156(10) 0.0265(3) Uani 1 1 d . . . . .
H8A H 1.119770 0.512365 0.672648 0.032 Uiso 1 1 calc R U . . .
H8B H 1.170075 0.444021 0.605315 0.032 Uiso 1 1 calc R U . . .
C10 C 0.87425(15) 0.49228(10) 0.59152(10) 0.0240(3) Uani 1 1 d . . . . .
C11 C 0.94251(17) 0.39879(11) 0.71365(11) 0.0287(3) Uani 1 1 d . . . . .
C12 C 0.7685(2) 0.32991(14) 0.78892(13) 0.0385(4) Uani 1 1 d . . . . .
C13 C 0.7602(3) 0.4023(2) 0.85121(16) 0.0651(8) Uani 1 1 d . . . . .
H13A H 0.721793 0.454237 0.826573 0.098 Uiso 1 1 calc R U . . .
H13B H 0.845485 0.416710 0.870592 0.098 Uiso 1 1 calc R U . . .
H13C H 0.707998 0.382770 0.896820 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8428(3) 0.2512(2) 0.8168(2) 0.0766(9) Uani 1 1 d . . . . .
H14A H 0.840763 0.206064 0.774752 0.115 Uiso 1 1 calc R U . . .
H14B H 0.805032 0.228126 0.866638 0.115 Uiso 1 1 calc R U . . .
H14C H 0.930777 0.268351 0.827275 0.115 Uiso 1 1 calc R U . . .
C15 C 0.6374(2) 0.3037(2) 0.76116(17) 0.0609(7) Uani 1 1 d . . . . .
H15A H 0.590309 0.356010 0.744514 0.091 Uiso 1 1 calc R U . . .
H15B H 0.592530 0.274838 0.805698 0.091 Uiso 1 1 calc R U . . .
H15C H 0.644259 0.263374 0.715275 0.091 Uiso 1 1 calc R U . . .
C16 C 0.77462(16) 0.43879(11) 0.54502(10) 0.0275(3) Uani 1 1 d . . . . .
C17 C 0.66762(16) 0.52361(11) 0.64052(10) 0.0263(3) Uani 1 1 d . . . . .
C18 C 0.57605(18) 0.56408(12) 0.68703(12) 0.0334(4) Uani 1 1 d . . . . .
H18 H 0.488880 0.549844 0.681209 0.040 Uiso 1 1 calc R U . . .
C19 C 0.61632(18) 0.62669(13) 0.74290(12) 0.0346(4) Uani 1 1 d . . . . .
H19 H 0.554401 0.655163 0.775290 0.042 Uiso 1 1 calc R U . . .
C20 C 0.74314(19) 0.64932(11) 0.75334(11) 0.0325(4) Uani 1 1 d . . . . .
C21 C 0.7822(2) 0.71885(15) 0.81339(13) 0.0463(5) Uani 1 1 d . . . . .
H21A H 0.862417 0.745233 0.796102 0.070 Uiso 1 1 calc R U . . .
H21B H 0.792968 0.692298 0.866933 0.070 Uiso 1 1 calc R U . . .
H21C H 0.716545 0.764128 0.816076 0.070 Uiso 1 1 calc R U . . .
C22 C 0.83335(17) 0.60668(11) 0.70545(10) 0.0276(3) Uani 1 1 d . . . . .
H22 H 0.920697 0.620472 0.711102 0.033 Uiso 1 1 calc R U . . .
C23 C 0.79507(16) 0.54439(10) 0.64983(10) 0.0246(3) Uani 1 1 d . . . . .
C24 C 0.54065(16) 0.41465(11) 0.56293(12) 0.0297(4) Uani 1 1 d . . . . .
C25 C 0.43936(19) 0.31278(13) 0.47793(17) 0.0449(5) Uani 1 1 d . . . . .
H25A H 0.406580 0.287031 0.528762 0.054 Uiso 1 1 calc R U . . .
H25B H 0.465008 0.264074 0.441974 0.054 Uiso 1 1 calc R U . . .
C26 C 0.33541(17) 0.36393(12) 0.43782(12) 0.0334(4) Uani 1 1 d . . . . .
C27 C 0.36036(19) 0.43260(13) 0.38481(13) 0.0396(4) Uani 1 1 d . . . . .
H27 H 0.445581 0.448431 0.373393 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2620(2) 0.47802(15) 0.34859(13) 0.0434(5) Uani 1 1 d . . . . .
H28 H 0.279954 0.525288 0.313040 0.052 Uiso 1 1 calc R U . . .
C29 C 0.1372(2) 0.45460(15) 0.36413(12) 0.0413(4) Uani 1 1 d . . . . .
H29 H 0.069611 0.485722 0.339365 0.050 Uiso 1 1 calc R U . . .
C30 C 0.11196(18) 0.38553(14) 0.41599(13) 0.0400(4) Uani 1 1 d . . . . .
H30 H 0.026717 0.368921 0.426325 0.048 Uiso 1 1 calc R U . . .
C31 C 0.21019(19) 0.34054(13) 0.45287(12) 0.0359(4) Uani 1 1 d . . . . .
H31 H 0.191975 0.293491 0.488605 0.043 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 0.0181 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'
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
_geom_angle_publ_flag
C24 N1 C16 126.20(14) . . ?
C24 N1 C17 122.82(14) . . ?
C16 N1 C17 109.93(13) . . ?
C2 C1 C6 120.22(17) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C24 O2 C25 115.09(16) . . ?
C7 N2 C10 108.85(13) . . ?
C3 C2 C1 120.24(19) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.94(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.99(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C11 O4 C12 121.23(14) . . ?
C4 C5 C6 120.49(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.10(16) . . ?
C1 C6 C7 120.53(15) . . ?
C5 C6 C7 120.31(16) . . ?
N2 C7 C6 121.45(15) . . ?
N2 C7 C8 115.94(14) . . ?
C6 C7 C8 122.54(14) . . ?
C11 C9 C8 115.75(14) . . ?
C11 C9 C10 113.85(14) . . ?
C8 C9 C10 103.18(12) . . ?
C11 C9 H9 107.9 . . ?
C8 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C7 C8 C9 101.07(13) . . ?
C7 C8 H8A 111.6 . . ?
C9 C8 H8A 111.6 . . ?
C7 C8 H8B 111.6 . . ?
C9 C8 H8B 111.6 . . ?
H8A C8 H8B 109.4 . . ?
N2 C10 C23 110.71(13) . . ?
N2 C10 C16 111.57(13) . . ?
C23 C10 C16 102.82(13) . . ?
N2 C10 C9 105.37(12) . . ?
C23 C10 C9 116.55(13) . . ?
C16 C10 C9 109.97(13) . . ?
O5 C11 O4 126.08(17) . . ?
O5 C11 C9 124.44(16) . . ?
O4 C11 C9 109.48(14) . . ?
O4 C12 C14 108.47(19) . . ?
O4 C12 C15 102.56(17) . . ?
C14 C12 C15 110.9(2) . . ?
O4 C12 C13 110.09(17) . . ?
C14 C12 C13 113.9(2) . . ?
C15 C12 C13 110.3(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 N1 126.98(16) . . ?
O1 C16 C10 125.27(16) . . ?
N1 C16 C10 107.70(14) . . ?
C18 C17 C23 120.86(16) . . ?
C18 C17 N1 129.81(16) . . ?
C23 C17 N1 109.32(14) . . ?
C17 C18 C19 117.53(17) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C20 C19 C18 122.99(17) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C22 117.90(17) . . ?
C19 C20 C21 121.19(18) . . ?
C22 C20 C21 120.90(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 119.85(17) . . ?
C23 C22 H22 120.1 . . ?
C20 C22 H22 120.1 . . ?
C22 C23 C17 120.87(16) . . ?
C22 C23 C10 128.90(15) . . ?
C17 C23 C10 110.22(14) . . ?
O3 C24 O2 125.79(17) . . ?
O3 C24 N1 123.65(18) . . ?
O2 C24 N1 110.56(15) . . ?
O2 C25 C26 112.75(16) . . ?
O2 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 119.06(18) . . ?
C31 C26 C25 118.77(18) . . ?
C27 C26 C25 122.15(18) . . ?
C28 C27 C26 120.54(19) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.55(19) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.42(18) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 120.30(19) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
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
O1 C16 1.199(2) . ?
N1 C24 1.403(2) . ?
N1 C16 1.415(2) . ?
N1 C17 1.435(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.391(2) . ?
C1 H1 0.9500 . ?
O2 C24 1.332(2) . ?
O2 C25 1.456(2) . ?
N2 C7 1.284(2) . ?
N2 C10 1.469(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
O3 C24 1.196(2) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
O4 C11 1.332(2) . ?
O4 C12 1.483(2) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
O5 C11 1.194(2) . ?
C6 C7 1.474(2) . ?
C7 C8 1.513(2) . ?
C9 C11 1.512(2) . ?
C9 C8 1.529(2) . ?
C9 C10 1.561(2) . ?
C9 H9 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C23 1.503(2) . ?
C10 C16 1.537(2) . ?
C12 C14 1.507(3) . ?
C12 C15 1.512(3) . ?
C12 C13 1.513(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.381(3) . ?
C17 C23 1.390(2) . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.399(3) . ?
C20 C21 1.511(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C25 C26 1.501(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.391(3) . ?
C26 C27 1.392(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
