#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/04/4120412.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_4120412
loop_
_publ_author_name
'Dana Shoken'
'Manab Sharma'
'Mark Botoshansky'
'Matthias Tamm'
'Moris S. Eisen'
_publ_section_title
;
 Mono(imidazolin-2-iminato) Titanium Complexes for Ethylene Polymerization
 at Low Amounts of Methylaluminoxane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12592
_journal_page_last               12595
_journal_paper_doi               10.1021/ja406925z
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C31 H47 Cl N3 O0.5 Ti'
_chemical_formula_weight         553.07
_chemical_name_common            'Moris-215 (Manab)'
_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
_cell_angle_alpha                96.54(3)
_cell_angle_beta                 95.29(2)
_cell_angle_gamma                112.14(3)
_cell_formula_units_Z            2
_cell_length_a                   9.512(2)
_cell_length_b                   9.590(2)
_cell_length_c                   19.951(5)
_cell_measurement_reflns_used    18511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.08
_cell_volume                     1656.6(8)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18511
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1333P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                2827
_reflns_number_total             5729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406925z_si_005.cif
_cod_data_source_block           Moris-215
_cod_original_cell_volume        1656.6(6)
_cod_original_formula_sum        'C31 H47 Cl N3 O0.50 Ti'
_cod_database_code               4120412
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
Ti1 Ti 0.01762(12) 0.60352(11) 0.24116(6) 0.0563(4) Uani 1 1 d .
Cl1 Cl 0.2293(2) 0.7935(2) 0.22061(13) 0.0993(8) Uani 1 1 d .
N2 N 0.1170(4) 0.2451(5) 0.2744(2) 0.0408(10) Uani 1 1 d .
N1 N 0.0257(5) 0.4219(5) 0.2308(2) 0.0450(11) Uani 1 1 d .
N3 N 0.0122(5) 0.1878(5) 0.1684(2) 0.0465(11) Uani 1 1 d .
C1 C 0.0501(5) 0.2965(6) 0.2257(3) 0.0401(12) Uani 1 1 d .
C2 C 0.1228(6) 0.1068(6) 0.2482(3) 0.0527(14) Uani 1 1 d .
H2 H 0.1631 0.0490 0.2718 0.063 Uiso 1 1 calc R
C3 C 0.0600(7) 0.0728(6) 0.1831(3) 0.0552(15) Uani 1 1 d .
H3 H 0.0498 -0.0127 0.1528 0.066 Uiso 1 1 calc R
C4 C 0.1645(6) 0.3211(6) 0.3447(3) 0.0475(13) Uani 1 1 d .
C5 C 0.3077(7) 0.4386(7) 0.3605(3) 0.0614(16) Uani 1 1 d .
C6 C 0.3445(9) 0.5081(9) 0.4292(4) 0.097(2) Uani 1 1 d .
H6 H 0.4398 0.5869 0.4442 0.117 Uiso 1 1 calc R
C7 C 0.2413(11) 0.4616(11) 0.4757(4) 0.107(3) Uani 1 1 d .
H7 H 0.2666 0.5129 0.5203 0.128 Uiso 1 1 calc R
C8 C 0.1086(9) 0.3460(10) 0.4567(4) 0.082(2) Uani 1 1 d .
H8 H 0.0449 0.3135 0.4894 0.098 Uiso 1 1 calc R
C9 C 0.0603(6) 0.2718(7) 0.3910(3) 0.0563(15) Uani 1 1 d .
C10 C 0.4166(7) 0.4817(8) 0.3100(4) 0.0739(19) Uani 1 1 d .
H10 H 0.3554 0.4574 0.2648 0.089 Uiso 1 1 calc R
C11 C 0.5160(9) 0.3894(10) 0.3086(5) 0.110(3) Uani 1 1 d .
H11A H 0.5827 0.4177 0.2748 0.166 Uiso 1 1 calc R
H11B H 0.4517 0.2827 0.2976 0.166 Uiso 1 1 calc R
H11C H 0.5764 0.4094 0.3526 0.166 Uiso 1 1 calc R
C12 C 0.5193(9) 0.6548(10) 0.3224(6) 0.128(4) Uani 1 1 d .
H12A H 0.5853 0.6770 0.2880 0.191 Uiso 1 1 calc R
H12B H 0.5804 0.6824 0.3665 0.191 Uiso 1 1 calc R
H12C H 0.4556 0.7121 0.3202 0.191 Uiso 1 1 calc R
C13 C -0.0946(7) 0.1435(8) 0.3701(4) 0.0729(19) Uani 1 1 d .
H13 H -0.0958 0.0933 0.3243 0.087 Uiso 1 1 calc R
C14 C -0.2199(9) 0.2024(11) 0.3659(6) 0.132(4) Uani 1 1 d .
H14A H -0.3170 0.1186 0.3514 0.198 Uiso 1 1 calc R
H14B H -0.2026 0.2721 0.3336 0.198 Uiso 1 1 calc R
H14C H -0.2202 0.2543 0.4099 0.198 Uiso 1 1 calc R
C15 C -0.1255(10) 0.0251(10) 0.4163(5) 0.118(3) Uani 1 1 d .
H15A H -0.0447 -0.0119 0.4183 0.177 Uiso 1 1 calc R
H15B H -0.2216 -0.0580 0.3990 0.177 Uiso 1 1 calc R
H15C H -0.1297 0.0698 0.4613 0.177 Uiso 1 1 calc R
C16 C -0.0615(6) 0.1968(6) 0.1023(3) 0.0463(13) Uani 1 1 d .
C17 C 0.0295(7) 0.2445(6) 0.0534(3) 0.0537(14) Uani 1 1 d .
C18 C -0.0416(8) 0.2510(8) -0.0101(3) 0.0730(19) Uani 1 1 d .
H18 H 0.0160 0.2809 -0.0450 0.088 Uiso 1 1 calc R
C19 C -0.1982(9) 0.2125(8) -0.0204(4) 0.080(2) Uani 1 1 d .
H19 H -0.2444 0.2174 -0.0627 0.096 Uiso 1 1 calc R
C20 C -0.2881(8) 0.1673(8) 0.0295(3) 0.0677(18) Uani 1 1 d .
H20 H -0.3932 0.1425 0.0208 0.081 Uiso 1 1 calc R
C21 C -0.2205(7) 0.1588(7) 0.0934(3) 0.0595(16) Uani 1 1 d .
C22 C 0.2052(7) 0.2930(7) 0.0660(3) 0.0645(17) Uani 1 1 d .
H22 H 0.2298 0.2505 0.1058 0.077 Uiso 1 1 calc R
C23 C 0.2865(9) 0.4655(9) 0.0829(6) 0.124(4) Uani 1 1 d .
H23A H 0.2493 0.5024 0.1214 0.186 Uiso 1 1 calc R
H23B H 0.2666 0.5102 0.0444 0.186 Uiso 1 1 calc R
H23C H 0.3949 0.4928 0.0937 0.186 Uiso 1 1 calc R
C24 C 0.2669(10) 0.2342(10) 0.0070(4) 0.101(3) Uani 1 1 d .
H24A H 0.2213 0.1248 -0.0013 0.151 Uiso 1 1 calc R
H24B H 0.3763 0.2681 0.0177 0.151 Uiso 1 1 calc R
H24C H 0.2425 0.2724 -0.0330 0.151 Uiso 1 1 calc R
C25 C -0.3156(7) 0.1071(8) 0.1500(3) 0.0678(18) Uani 1 1 d .
H25 H -0.2515 0.1607 0.1937 0.081 Uiso 1 1 calc R
C26 C -0.3626(8) -0.0646(9) 0.1494(4) 0.089(2) Uani 1 1 d .
H26A H -0.4206 -0.0949 0.1860 0.134 Uiso 1 1 calc R
H26B H -0.2724 -0.0869 0.1552 0.134 Uiso 1 1 calc R
H26C H -0.4244 -0.1196 0.1067 0.134 Uiso 1 1 calc R
C27 C -0.4583(8) 0.1440(9) 0.1455(4) 0.096(2) Uani 1 1 d .
H27A H -0.5133 0.1100 0.1825 0.143 Uiso 1 1 calc R
H27B H -0.5230 0.0930 0.1029 0.143 Uiso 1 1 calc R
H27C H -0.4285 0.2521 0.1483 0.143 Uiso 1 1 calc R
C28 C -0.1781(6) 0.6002(7) 0.1747(3) 0.0630(17) Uani 1 1 d .
H28A H -0.1650 0.5795 0.1280 0.094 Uiso 1 1 calc R
H28B H -0.1857 0.6975 0.1832 0.094 Uiso 1 1 calc R
H28C H -0.2701 0.5221 0.1835 0.094 Uiso 1 1 calc R
C29 C -0.0222(8) 0.6492(8) 0.3412(4) 0.084(2) Uani 1 1 d .
H29A H 0.0618 0.6516 0.3726 0.126 Uiso 1 1 calc R
H29B H -0.1156 0.5707 0.3485 0.126 Uiso 1 1 calc R
H29C H -0.0310 0.7461 0.3483 0.126 Uiso 1 1 calc R
O1 O 0.5000 0.0000 0.5000 0.121(3) Uani 1 2 d S
C31 C 0.3382(13) 0.0550(17) 0.4201(7) 0.179(7) Uani 1 1 d .
H31A H 0.2650 -0.0006 0.3803 0.269 Uiso 0.50 1 d PR
H31B H 0.4186 0.1404 0.4079 0.269 Uiso 0.50 1 d PR
H31C H 0.2880 0.0910 0.4535 0.269 Uiso 0.50 1 d PR
H311 H 0.3146 0.1417 0.4087 0.269 Uiso 0.50 1 d PR
H312 H 0.2425 -0.0206 0.4294 0.269 Uiso 0.50 1 d PR
H313 H 0.3670 0.0126 0.3804 0.269 Uiso 0.50 1 d PR
C30A C 0.399(2) -0.037(2) 0.4467(10) 0.097(5) Uani 0.50 1 d P
H30A H 0.3125 -0.1240 0.4550 0.117 Uiso 0.50 1 calc PR
H30B H 0.4421 -0.0750 0.4101 0.117 Uiso 0.50 1 calc PR
C30B C 0.445(2) 0.098(2) 0.4724(12) 0.104(6) Uani 0.50 1 d P
H30C H 0.4083 0.1445 0.5090 0.125 Uiso 0.50 1 calc PR
H30D H 0.5324 0.1787 0.4608 0.125 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 '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'
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'
Cl Cl 0.1484 0.1585 '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'
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_3
N1 Ti1 C29 107.0(2) .
N1 Ti1 C28 110.2(2) .
C29 Ti1 C28 106.4(3) .
N1 Ti1 Cl1 114.68(15) .
C29 Ti1 Cl1 110.2(2) .
C28 Ti1 Cl1 107.94(16) .
C1 N2 C2 110.2(4) .
C1 N2 C4 123.3(4) .
C2 N2 C4 126.3(4) .
C1 N1 Ti1 172.8(4) .
C1 N3 C3 109.2(4) .
C1 N3 C16 124.6(4) .
C3 N3 C16 126.1(4) .
N1 C1 N2 128.1(5) .
N1 C1 N3 126.6(5) .
N2 C1 N3 105.4(4) .
C3 C2 N2 107.3(4) .
C3 C2 H2 126.3 .
N2 C2 H2 126.3 .
C2 C3 N3 107.8(5) .
C2 C3 H3 126.1 .
N3 C3 H3 126.1 .
C5 C4 C9 125.2(6) .
C5 C4 N2 117.3(5) .
C9 C4 N2 117.6(5) .
C4 C5 C6 113.9(6) .
C4 C5 C10 122.9(6) .
C6 C5 C10 123.1(6) .
C7 C6 C5 121.6(7) .
C7 C6 H6 119.2 .
C5 C6 H6 119.2 .
C8 C7 C6 120.5(8) .
C8 C7 H7 119.7 .
C6 C7 H7 119.7 .
C7 C8 C9 122.7(7) .
C7 C8 H8 118.6 .
C9 C8 H8 118.6 .
C8 C9 C4 116.0(6) .
C8 C9 C13 121.7(6) .
C4 C9 C13 122.2(6) .
C5 C10 C11 111.5(6) .
C5 C10 C12 112.7(7) .
C11 C10 C12 110.0(6) .
C5 C10 H10 107.4 .
C11 C10 H10 107.4 .
C12 C10 H10 107.4 .
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 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 C9 111.2(6) .
C14 C13 C15 110.4(6) .
C9 C13 C15 112.5(6) .
C14 C13 H13 107.5 .
C9 C13 H13 107.5 .
C15 C13 H13 107.5 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C16 C21 124.2(5) .
C17 C16 N3 117.8(5) .
C21 C16 N3 118.0(5) .
C16 C17 C18 117.6(6) .
C16 C17 C22 122.8(5) .
C18 C17 C22 119.5(5) .
C19 C18 C17 119.4(6) .
C19 C18 H18 120.3 .
C17 C18 H18 120.3 .
C20 C19 C18 122.5(6) .
C20 C19 H19 118.7 .
C18 C19 H19 118.7 .
C19 C20 C21 119.5(6) .
C19 C20 H20 120.2 .
C21 C20 H20 120.2 .
C20 C21 C16 116.8(5) .
C20 C21 C25 121.5(6) .
C16 C21 C25 121.7(5) .
C24 C22 C23 109.6(6) .
C24 C22 C17 113.3(6) .
C23 C22 C17 110.8(5) .
C24 C22 H22 107.6 .
C23 C22 H22 107.6 .
C17 C22 H22 107.6 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C21 C25 C27 112.9(6) .
C21 C25 C26 110.5(5) .
C27 C25 C26 109.5(6) .
C21 C25 H25 107.9 .
C27 C25 H25 107.9 .
C26 C25 H25 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 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
Ti1 C28 H28A 109.5 .
Ti1 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
Ti1 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
Ti1 C29 H29A 109.5 .
Ti1 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
Ti1 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C30A O1 C30A 180.0(12) 2_656
O1 C30A C31 126.5(19) .
C31 C30B O1 123.4(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N1 1.762(4) .
Ti1 C29 2.094(7) .
Ti1 C28 2.171(6) .
Ti1 Cl1 2.258(2) .
N2 C1 1.352(6) .
N2 C2 1.391(6) .
N2 C4 1.450(7) .
N1 C1 1.303(6) .
N3 C1 1.375(7) .
N3 C3 1.391(6) .
N3 C16 1.464(6) .
C2 C3 1.327(8) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.381(8) .
C4 C9 1.407(7) .
C5 C6 1.406(10) .
C5 C10 1.491(8) .
C6 C7 1.397(10) .
C6 H6 0.9300 .
C7 C8 1.314(11) .
C7 H7 0.9300 .
C8 C9 1.365(9) .
C8 H8 0.9300 .
C9 C13 1.504(9) .
C10 C11 1.519(9) .
C10 C12 1.553(10) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.498(9) .
C13 C15 1.505(9) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.366(7) .
C16 C21 1.405(7) .
C17 C18 1.399(8) .
C17 C22 1.544(8) .
C18 C19 1.381(9) .
C18 H18 0.9300 .
C19 C20 1.373(9) .
C19 H19 0.9300 .
C20 C21 1.400(8) .
C20 H20 0.9300 .
C21 C25 1.522(8) .
C22 C24 1.509(9) .
C22 C23 1.519(10) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.523(8) .
C25 C26 1.534(9) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O1 C30A 1.284(18) .
O1 C30A 1.284(18) 2_656
O1 C30B 1.377(17) .
O1 C30B 1.377(17) 2_656
C31 C30B 1.30(2) .
C31 C30A 1.35(2) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31 H311 0.9837 .
C31 H312 0.9758 .
C31 H313 0.9584 .
C30A H312 1.5662 .
C30A H313 1.4981 .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C30B H31B 1.4212 .
C30B H31C 1.4779 .
C30B H30C 0.9700 .
C30B H30D 0.9700 .
