#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:30:06 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/05/1550544.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_1550544
loop_
_publ_author_name
'Jones, Cameron'
'Dange, Deepak'
'Gair, Andrew'
'Jones, Dafydd'
'Juckel, Martin'
'Aldridge, Simon'
_publ_section_title
;
 Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I)
 Compounds: Multipurpose Reagents for Organometallic Synthesis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00200F
_journal_year                    2019
_chemical_formula_sum            'C64 H78 Mg2 N4'
_chemical_formula_weight         951.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                108.311(4)
_cell_angle_beta                 90.582(3)
_cell_angle_gamma                100.254(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6500(3)
_cell_length_b                   12.2882(5)
_cell_length_c                   13.5191(5)
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.92
_cell_volume                     1339.07(9)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_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            22800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0533
_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)+(0.0728P)²+0.3445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4436
_reflns_number_total             5809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00200f2.cif
_cod_data_source_block           Cj1325
_cod_database_code               1550544
_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   0.982
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.45430(6) 0.43104(5) 0.32661(4) 0.02161(16) Uani 1 1 d . .
N1 N 0.46558(16) 0.54787(12) 0.24768(11) 0.0210(3) Uani 1 1 d . .
C1 C 0.41771(18) 0.46016(15) 0.48969(13) 0.0216(3) Uani 1 1 d . .
H1 H 0.429058 0.387273 0.504837 0.026 Uiso 1 1 calc R U
N2 N 0.37142(16) 0.29100(12) 0.19777(11) 0.0215(3) Uani 1 1 d . .
C2 C 0.29273(19) 0.50729(15) 0.55190(13) 0.0224(4) Uani 1 1 d . .
C3 C 0.1520(2) 0.43191(16) 0.56042(14) 0.0262(4) Uani 1 1 d . .
H3 H 0.138675 0.350571 0.524171 0.031 Uiso 1 1 calc R U
C4 C 0.0349(2) 0.47422(18) 0.61993(15) 0.0313(4) Uani 1 1 d . .
H4 H -0.058621 0.421667 0.622747 0.038 Uiso 1 1 calc R U
C5 C 0.0498(2) 0.59233(19) 0.67629(16) 0.0331(4) Uani 1 1 d . .
H5 H -0.031534 0.619991 0.718091 0.040 Uiso 1 1 calc R U
C6 C 0.1840(2) 0.66809(18) 0.67043(15) 0.0303(4) Uani 1 1 d . .
H6 H 0.194872 0.749020 0.707686 0.036 Uiso 1 1 calc R U
C7 C 0.3057(2) 0.62692(16) 0.60964(14) 0.0245(4) Uani 1 1 d . .
H7 H 0.398290 0.680574 0.607392 0.029 Uiso 1 1 calc R U
C8 C 0.56400(19) 0.66085(15) 0.29010(13) 0.0216(3) Uani 1 1 d . .
C9 C 0.50701(19) 0.74893(15) 0.36583(14) 0.0231(4) Uani 1 1 d . .
C10 C 0.3377(2) 0.72458(15) 0.39307(14) 0.0245(4) Uani 1 1 d . .
H10A H 0.324313 0.657813 0.420361 0.029 Uiso 1 1 calc R U
H10B H 0.269050 0.699846 0.327794 0.029 Uiso 1 1 calc R U
C11 C 0.2793(2) 0.82439(16) 0.47191(16) 0.0320(4) Uani 1 1 d . .
H11A H 0.346732 0.851118 0.536897 0.048 Uiso 1 1 calc R U
H11B H 0.170735 0.797457 0.486084 0.048 Uiso 1 1 calc R U
H11C H 0.282605 0.889018 0.443632 0.048 Uiso 1 1 calc R U
C12 C 0.6082(2) 0.85503(16) 0.41266(15) 0.0282(4) Uani 1 1 d . .
H12 H 0.571677 0.915396 0.464482 0.034 Uiso 1 1 calc R U
C13 C 0.7623(2) 0.87380(16) 0.38451(16) 0.0318(4) Uani 1 1 d . .
H13 H 0.830516 0.946635 0.417178 0.038 Uiso 1 1 calc R U
C14 C 0.8165(2) 0.78654(17) 0.30899(16) 0.0299(4) Uani 1 1 d . .
H14 H 0.921666 0.800471 0.289756 0.036 Uiso 1 1 calc R U
C15 C 0.7195(2) 0.67872(16) 0.26070(14) 0.0246(4) Uani 1 1 d . .
C16 C 0.7752(2) 0.58003(17) 0.18010(15) 0.0276(4) Uani 1 1 d . .
H16A H 0.703426 0.555126 0.116243 0.033 Uiso 1 1 calc R U
H16B H 0.765652 0.513087 0.207002 0.033 Uiso 1 1 calc R U
C17 C 0.9438(2) 0.6068(2) 0.14953(16) 0.0359(5) Uani 1 1 d . .
H17A H 0.954418 0.670931 0.120020 0.054 Uiso 1 1 calc R U
H17B H 0.968082 0.537232 0.097438 0.054 Uiso 1 1 calc R U
H17C H 1.016952 0.629551 0.211525 0.054 Uiso 1 1 calc R U
C18 C 0.3737(2) 0.61725(16) 0.10974(15) 0.0258(4) Uani 1 1 d . .
H18A H 0.363733 0.690037 0.163850 0.039 Uiso 1 1 calc R U
H18B H 0.283775 0.593192 0.057932 0.039 Uiso 1 1 calc R U
H18C H 0.471539 0.629626 0.075431 0.039 Uiso 1 1 calc R U
C19 C 0.37709(19) 0.52285(15) 0.15916(13) 0.0211(3) Uani 1 1 d . .
C20 C 0.28880(19) 0.41144(15) 0.10475(14) 0.0226(4) Uani 1 1 d . .
H20 H 0.212682 0.409316 0.052688 0.027 Uiso 1 1 calc R U
C21 C 0.29716(19) 0.30302(15) 0.11643(14) 0.0222(4) Uani 1 1 d . .
C22 C 0.2176(2) 0.19649(15) 0.02761(15) 0.0267(4) Uani 1 1 d . .
H22A H 0.279678 0.187948 -0.033690 0.040 Uiso 1 1 calc R U
H22B H 0.111704 0.206030 0.010123 0.040 Uiso 1 1 calc R U
H22C H 0.210147 0.126708 0.049060 0.040 Uiso 1 1 calc R U
C23 C 0.40818(19) 0.18055(15) 0.19363(14) 0.0224(4) Uani 1 1 d . .
C24 C 0.3306(2) 0.11665(16) 0.25445(15) 0.0280(4) Uani 1 1 d . .
C25 C 0.1878(2) 0.14901(18) 0.31185(17) 0.0367(5) Uani 1 1 d . .
H25A H 0.195383 0.139034 0.381497 0.044 Uiso 1 1 calc R U
H25B H 0.186419 0.232276 0.322397 0.044 Uiso 1 1 calc R U
C26 C 0.0359(3) 0.0750(2) 0.2529(2) 0.0555(7) Uani 1 1 d . .
H26A H 0.021669 0.091808 0.187488 0.083 Uiso 1 1 calc R U
H26B H -0.052677 0.093055 0.295664 0.083 Uiso 1 1 calc R U
H26C H 0.040385 -0.007794 0.237201 0.083 Uiso 1 1 calc R U
C27 C 0.3848(2) 0.01774(17) 0.25921(16) 0.0334(4) Uani 1 1 d . .
H27 H 0.333210 -0.026157 0.300096 0.040 Uiso 1 1 calc R U
C28 C 0.5116(2) -0.01743(16) 0.20583(16) 0.0334(4) Uani 1 1 d . .
H28 H 0.547685 -0.084315 0.210724 0.040 Uiso 1 1 calc R U
C29 C 0.5860(2) 0.04524(16) 0.14506(15) 0.0292(4) Uani 1 1 d . .
H29 H 0.672197 0.019882 0.107500 0.035 Uiso 1 1 calc R U
C30 C 0.5373(2) 0.14449(15) 0.13773(14) 0.0239(4) Uani 1 1 d . .
C31 C 0.6221(2) 0.21676(16) 0.07542(15) 0.0282(4) Uani 1 1 d . .
H31A H 0.648054 0.299187 0.120993 0.034 Uiso 1 1 calc R U
H31B H 0.548777 0.212951 0.017176 0.034 Uiso 1 1 calc R U
C32 C 0.7729(2) 0.1809(2) 0.03011(18) 0.0386(5) Uani 1 1 d . .
H32A H 0.847510 0.185070 0.086854 0.058 Uiso 1 1 calc R U
H32B H 0.819798 0.233700 -0.007389 0.058 Uiso 1 1 calc R U
H32C H 0.748457 0.100719 -0.018248 0.058 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'
Mg Mg 0.0486 0.0363 '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 Mg1 N2 93.68(6) . .
N1 Mg1 C1 127.66(7) . .
N2 Mg1 C1 130.95(7) . .
N1 Mg1 C7 123.77(6) . 2_666
N2 Mg1 C7 102.27(6) . 2_666
C1 Mg1 C7 77.67(6) . 2_666
N1 Mg1 C1 107.88(6) . 2_666
N2 Mg1 C1 157.19(6) . 2_666
C1 Mg1 C1 37.13(7) . 2_666
C7 Mg1 C1 59.72(6) 2_666 2_666
N1 Mg1 C2 106.56(6) . 2_666
N2 Mg1 C2 133.53(6) . 2_666
C1 Mg1 C2 64.93(6) . 2_666
C7 Mg1 C2 32.14(6) 2_666 2_666
C1 Mg1 C2 33.23(5) 2_666 2_666
C19 N1 C8 119.38(14) . .
C19 N1 Mg1 120.91(11) . .
C8 N1 Mg1 119.64(11) . .
C2 C1 C1 116.63(18) . 2_666
C2 C1 Mg1 130.14(12) . .
C1 C1 Mg1 85.49(13) 2_666 .
C2 C1 Mg1 74.14(9) . 2_666
C1 C1 Mg1 57.38(11) 2_666 2_666
Mg1 C1 Mg1 142.87(7) . 2_666
C2 C1 H1 107.2 . .
C1 C1 H1 107.2 2_666 .
Mg1 C1 H1 107.2 . .
Mg1 C1 H1 85.9 2_666 .
C21 N2 C23 120.63(14) . .
C21 N2 Mg1 121.37(12) . .
C23 N2 Mg1 117.76(11) . .
C7 C2 C3 116.18(16) . .
C7 C2 C1 123.21(16) . .
C3 C2 C1 120.57(16) . .
C7 C2 Mg1 72.57(10) . 2_666
C3 C2 Mg1 126.66(12) . 2_666
C1 C2 Mg1 72.63(9) . 2_666
C4 C3 C2 121.38(18) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 121.59(18) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 118.91(17) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 120.59(18) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C2 121.33(17) . .
C6 C7 Mg1 126.37(13) . 2_666
C2 C7 Mg1 75.29(10) . 2_666
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
Mg1 C7 H7 69.8 2_666 .
C9 C8 C15 121.29(16) . .
C9 C8 N1 119.22(15) . .
C15 C8 N1 119.32(15) . .
C12 C9 C8 118.60(16) . .
C12 C9 C10 122.73(16) . .
C8 C9 C10 118.67(15) . .
C9 C10 C11 116.73(15) . .
C9 C10 H10A 108.1 . .
C11 C10 H10A 108.1 . .
C9 C10 H10B 108.1 . .
C11 C10 H10B 108.1 . .
H10A C10 H10B 107.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C9 120.72(17) . .
C13 C12 H12 119.6 . .
C9 C12 H12 119.6 . .
C14 C13 C12 120.05(17) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.14(16) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C8 118.20(16) . .
C14 C15 C16 122.84(16) . .
C8 C15 C16 118.95(16) . .
C15 C16 C17 116.08(16) . .
C15 C16 H16A 108.3 . .
C17 C16 H16A 108.3 . .
C15 C16 H16B 108.3 . .
C17 C16 H16B 108.3 . .
H16A C16 H16B 107.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C20 124.24(15) . .
N1 C19 C18 119.29(15) . .
C20 C19 C18 116.43(15) . .
C21 C20 C19 129.25(15) . .
C21 C20 H20 115.4 . .
C19 C20 H20 115.4 . .
N2 C21 C20 123.77(16) . .
N2 C21 C22 120.56(15) . .
C20 C21 C22 115.66(15) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C30 120.45(16) . .
C24 C23 N2 120.55(15) . .
C30 C23 N2 118.51(15) . .
C27 C24 C23 118.61(17) . .
C27 C24 C25 119.10(17) . .
C23 C24 C25 122.26(16) . .
C26 C25 C24 112.02(19) . .
C26 C25 H25A 109.2 . .
C24 C25 H25A 109.2 . .
C26 C25 H25B 109.2 . .
C24 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C24 121.36(18) . .
C28 C27 H27 119.3 . .
C24 C27 H27 119.3 . .
C27 C28 C29 119.60(17) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C30 121.48(17) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C23 118.49(17) . .
C29 C30 C31 121.98(16) . .
C23 C30 C31 119.48(15) . .
C30 C31 C32 115.76(15) . .
C30 C31 H31A 108.3 . .
C32 C31 H31A 108.3 . .
C30 C31 H31B 108.3 . .
C32 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.0308(15) .
Mg1 N2 2.0399(15) .
Mg1 C1 2.1558(18) .
Mg1 C7 2.5370(17) 2_666
Mg1 C1 2.5517(18) 2_666
Mg1 C2 2.5719(17) 2_666
N1 C19 1.334(2) .
N1 C8 1.432(2) .
C1 C2 1.465(2) .
C1 C1 1.545(3) 2_666
C1 H1 1.0000 .
N2 C21 1.329(2) .
N2 C23 1.433(2) .
C2 C7 1.415(3) .
C2 C3 1.422(2) .
C3 C4 1.373(3) .
C3 H3 0.9500 .
C4 C5 1.393(3) .
C4 H4 0.9500 .
C5 C6 1.372(3) .
C5 H5 0.9500 .
C6 C7 1.409(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.402(2) .
C8 C15 1.406(2) .
C9 C12 1.390(2) .
C9 C10 1.515(2) .
C10 C11 1.519(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.389(3) .
C12 H12 0.9500 .
C13 C14 1.383(3) .
C13 H13 0.9500 .
C14 C15 1.391(3) .
C14 H14 0.9500 .
C15 C16 1.509(2) .
C16 C17 1.527(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.514(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.408(2) .
C20 C21 1.404(2) .
C20 H20 0.9500 .
C21 C22 1.518(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.404(3) .
C23 C30 1.414(2) .
C24 C27 1.397(3) .
C24 C25 1.512(3) .
C25 C26 1.512(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.378(3) .
C27 H27 0.9500 .
C28 C29 1.383(3) .
C28 H28 0.9500 .
C29 C30 1.390(2) .
C29 H29 0.9500 .
C30 C31 1.512(3) .
C31 C32 1.525(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
