#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002561.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_7002561
loop_
_publ_author_name
'Chen, Ming-Tsz'
'Chang, Ping-Jung'
'Huang, Chi-An'
'Peng, Kuo-Fu'
'Chen, Chi-Tien'
_publ_section_title
;
 Magnesium complexes containing bis-amido-oxazolinate ligands as
 efficient catalysts for ring opening polymerisation of l-lactide
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9068
_journal_page_last               9074
_journal_paper_doi               10.1039/b907549f
_journal_year                    2009
_chemical_formula_sum            'C28 H38 Mg N4 O4'
_chemical_formula_weight         518.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7203(14)
_cell_length_b                   18.159(2)
_cell_length_c                   25.753(3)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.0095
_cell_measurement_theta_min      2.3785
_cell_volume                     5481.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29307
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                3965
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907549f.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5480.9(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7002561
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.95681(5) 0.19082(3) 0.62792(2) 0.03793(19) Uani 1 1 d . . .
O1 O 1.04538(12) -0.00286(8) 0.71796(5) 0.0518(4) Uani 1 1 d . . .
O2 O 0.97966(12) 0.26319(9) 0.56076(6) 0.0622(4) Uani 1 1 d . . .
O3 O 0.63802(11) 0.10878(9) 0.56555(6) 0.0604(4) Uani 1 1 d . . .
O4 O 1.06026(12) 0.26955(9) 0.67345(6) 0.0590(4) Uani 1 1 d . . .
N1 N 0.97849(12) 0.10290(8) 0.68449(6) 0.0387(3) Uani 1 1 d . . .
N2 N 1.11341(13) 0.15352(10) 0.59515(6) 0.0464(4) Uani 1 1 d . . .
N3 N 0.81858(12) 0.13665(9) 0.58728(6) 0.0410(4) Uani 1 1 d . . .
N4 N 0.83170(14) 0.26409(9) 0.65779(6) 0.0445(4) Uani 1 1 d . . .
C1 C 1.17897(15) 0.09471(11) 0.60628(7) 0.0432(4) Uani 1 1 d . . .
C2 C 1.28246(18) 0.07726(15) 0.57882(9) 0.0608(6) Uani 1 1 d . . .
H2A H 1.3054 0.1083 0.5521 0.073 Uiso 1 1 calc R . .
C3 C 1.34849(18) 0.01756(16) 0.58999(9) 0.0667(7) Uani 1 1 d . . .
H3A H 1.4152 0.0099 0.5712 0.080 Uiso 1 1 calc R . .
C4 C 1.31931(18) -0.03179(15) 0.62835(9) 0.0627(6) Uani 1 1 d . . .
H4A H 1.3641 -0.0729 0.6351 0.075 Uiso 1 1 calc R . .
C5 C 1.22196(18) -0.01815(12) 0.65620(8) 0.0526(5) Uani 1 1 d . . .
H5A H 1.2011 -0.0512 0.6821 0.063 Uiso 1 1 calc R . .
C6 C 1.15194(15) 0.04377(11) 0.64729(7) 0.0404(4) Uani 1 1 d . . .
C7 C 1.1551(2) 0.19908(14) 0.55238(9) 0.0626(6) Uani 1 1 d . . .
H7A H 1.1448 0.1727 0.5200 0.075 Uiso 1 1 calc R . .
H7B H 1.2362 0.2077 0.5570 0.075 Uiso 1 1 calc R . .
C8 C 1.0953(2) 0.27098(16) 0.54910(12) 0.0805(8) Uani 1 1 d . . .
H8A H 1.1299 0.3054 0.5732 0.097 Uiso 1 1 calc R . .
H8B H 1.1036 0.2909 0.5143 0.097 Uiso 1 1 calc R . .
C9 C 0.9114(3) 0.32391(19) 0.54578(12) 0.0927(10) Uani 1 1 d . . .
H9A H 0.9419 0.3454 0.5147 0.139 Uiso 1 1 calc R . .
H9B H 0.9113 0.3600 0.5730 0.139 Uiso 1 1 calc R . .
H9C H 0.8348 0.3075 0.5395 0.139 Uiso 1 1 calc R . .
C10 C 1.05476(14) 0.05271(10) 0.68196(7) 0.0379(4) Uani 1 1 d . . .
C11 C 0.9432(2) 0.00999(13) 0.74632(10) 0.0688(7) Uani 1 1 d . . .
H11A H 0.9583 0.0096 0.7834 0.083 Uiso 1 1 calc R . .
H11B H 0.8870 -0.0276 0.7386 0.083 Uiso 1 1 calc R . .
C12 C 0.90081(16) 0.08534(11) 0.72914(7) 0.0443(4) Uani 1 1 d . . .
C13 C 0.9159(2) 0.14081(15) 0.77187(9) 0.0736(7) Uani 1 1 d . . .
H13A H 0.9942 0.1412 0.7829 0.110 Uiso 1 1 calc R . .
H13B H 0.8679 0.1279 0.8007 0.110 Uiso 1 1 calc R . .
H13C H 0.8953 0.1888 0.7594 0.110 Uiso 1 1 calc R . .
C14 C 0.77739(19) 0.08237(18) 0.71156(10) 0.0762(8) Uani 1 1 d . . .
H14A H 0.7534 0.1305 0.7008 0.114 Uiso 1 1 calc R . .
H14B H 0.7303 0.0660 0.7398 0.114 Uiso 1 1 calc R . .
H14C H 0.7704 0.0487 0.6830 0.114 Uiso 1 1 calc R . .
C15 C 0.72091(17) 0.27192(11) 0.64465(7) 0.0455(5) Uani 1 1 d . . .
C16 C 0.6544(2) 0.33571(14) 0.65720(10) 0.0658(6) Uani 1 1 d . . .
H16A H 0.6909 0.3753 0.6730 0.079 Uiso 1 1 calc R . .
C17 C 0.5404(2) 0.34160(16) 0.64720(11) 0.0747(8) Uani 1 1 d . . .
H17A H 0.5021 0.3846 0.6562 0.090 Uiso 1 1 calc R . .
C18 C 0.4811(2) 0.28514(17) 0.62410(10) 0.0709(7) Uani 1 1 d . . .
H18A H 0.4027 0.2883 0.6191 0.085 Uiso 1 1 calc R . .
C19 C 0.54060(18) 0.22414(15) 0.60867(9) 0.0599(6) Uani 1 1 d . . .
H19A H 0.5011 0.1861 0.5925 0.072 Uiso 1 1 calc R . .
C20 C 0.65890(16) 0.21644(11) 0.61622(7) 0.0449(4) Uani 1 1 d . . .
C21 C 0.8795(2) 0.32773(12) 0.68510(10) 0.0612(6) Uani 1 1 d . . .
H21A H 0.8273 0.3428 0.7123 0.073 Uiso 1 1 calc R . .
H21B H 0.8872 0.3684 0.6609 0.073 Uiso 1 1 calc R . .
C22 C 0.9936(2) 0.31131(13) 0.70857(9) 0.0611(6) Uani 1 1 d . . .
H22A H 1.0325 0.3570 0.7167 0.073 Uiso 1 1 calc R . .
H22B H 0.9835 0.2840 0.7406 0.073 Uiso 1 1 calc R . .
C23 C 1.1709(2) 0.25399(17) 0.69365(12) 0.0814(8) Uani 1 1 d . . .
H23A H 1.1989 0.2962 0.7122 0.122 Uiso 1 1 calc R . .
H23B H 1.2219 0.2427 0.6656 0.122 Uiso 1 1 calc R . .
H23C H 1.1666 0.2126 0.7168 0.122 Uiso 1 1 calc R . .
C24 C 0.71271(16) 0.15383(11) 0.59118(7) 0.0434(4) Uani 1 1 d . . .
C25 C 0.7045(2) 0.04746(15) 0.54770(11) 0.0705(7) Uani 1 1 d . . .
H25A H 0.6830 0.0338 0.5126 0.085 Uiso 1 1 calc R . .
H25B H 0.6943 0.0052 0.5703 0.085 Uiso 1 1 calc R . .
C26 C 0.82649(17) 0.07426(11) 0.54934(8) 0.0488(5) Uani 1 1 d . . .
C27 C 0.8638(2) 0.10524(16) 0.49699(8) 0.0709(7) Uani 1 1 d . . .
H27A H 0.8118 0.1432 0.4864 0.106 Uiso 1 1 calc R . .
H27B H 0.8639 0.0666 0.4716 0.106 Uiso 1 1 calc R . .
H27C H 0.9392 0.1254 0.5000 0.106 Uiso 1 1 calc R . .
C28 C 0.9069(2) 0.01418(13) 0.56762(10) 0.0719(7) Uani 1 1 d . . .
H28A H 0.9835 0.0329 0.5684 0.108 Uiso 1 1 calc R . .
H28B H 0.9029 -0.0269 0.5442 0.108 Uiso 1 1 calc R . .
H28C H 0.8852 -0.0015 0.6018 0.108 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N4 Mg N2 159.59(7) . . ?
N4 Mg N3 86.74(6) . . ?
N2 Mg N3 107.98(7) . . ?
N4 Mg N1 107.32(6) . . ?
N2 Mg N1 86.06(6) . . ?
N3 Mg N1 94.45(6) . . ?
N4 Mg O2 89.69(7) . . ?
N2 Mg O2 76.85(6) . . ?
N3 Mg O2 88.99(6) . . ?
N1 Mg O2 162.79(7) . . ?
N4 Mg O4 77.38(6) . . ?
N2 Mg O4 86.75(6) . . ?
N3 Mg O4 163.83(6) . . ?
N1 Mg O4 93.17(6) . . ?
O2 Mg O4 87.92(7) . . ?
C10 O1 C11 107.06(15) . . ?
C8 O2 C9 114.3(2) . . ?
C8 O2 Mg 110.47(13) . . ?
C9 O2 Mg 127.87(15) . . ?
C24 O3 C25 105.72(16) . . ?
C22 O4 C23 112.04(18) . . ?
C22 O4 Mg 112.49(12) . . ?
C23 O4 Mg 124.34(15) . . ?
C10 N1 C12 108.18(15) . . ?
C10 N1 Mg 124.79(12) . . ?
C12 N1 Mg 126.71(11) . . ?
C1 N2 C7 114.73(16) . . ?
C1 N2 Mg 131.26(12) . . ?
C7 N2 Mg 113.99(14) . . ?
C24 N3 C26 107.13(15) . . ?
C24 N3 Mg 125.12(13) . . ?
C26 N3 Mg 127.75(11) . . ?
C15 N4 C21 113.93(17) . . ?
C15 N4 Mg 129.76(13) . . ?
C21 N4 Mg 113.83(13) . . ?
N2 C1 C6 122.70(15) . . ?
N2 C1 C2 123.43(19) . . ?
C6 C1 C2 113.87(19) . . ?
C3 C2 C1 123.4(2) . . ?
C3 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 H4A 121.2 . . ?
C3 C4 H4A 121.2 . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 120.23(17) . . ?
C5 C6 C10 116.36(18) . . ?
C1 C6 C10 123.40(17) . . ?
N2 C7 C8 112.52(19) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 C7 110.9(2) . . ?
O2 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 O1 115.65(15) . . ?
N1 C10 C6 131.13(17) . . ?
O1 C10 C6 113.22(15) . . ?
O1 C11 C12 105.87(16) . . ?
O1 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
O1 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
N1 C12 C13 110.31(16) . . ?
N1 C12 C14 110.95(16) . . ?
C13 C12 C14 110.8(2) . . ?
N1 C12 C11 102.45(15) . . ?
C13 C12 C11 110.57(19) . . ?
C14 C12 C11 111.5(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 . . ?
N4 C15 C16 123.5(2) . . ?
N4 C15 C20 122.60(17) . . ?
C16 C15 C20 113.90(19) . . ?
C17 C16 C15 123.6(2) . . ?
C17 C16 H16A 118.2 . . ?
C15 C16 H16A 118.2 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H18A 120.9 . . ?
C17 C18 H18A 120.9 . . ?
C18 C19 C20 122.9(3) . . ?
C18 C19 H19A 118.6 . . ?
C20 C19 H19A 118.6 . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 C24 116.4(2) . . ?
C15 C20 C24 123.64(17) . . ?
N4 C21 C22 112.24(18) . . ?
N4 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O4 C22 C21 109.98(18) . . ?
O4 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
O4 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 O3 115.82(17) . . ?
N3 C24 C20 130.19(18) . . ?
O3 C24 C20 113.88(16) . . ?
O3 C25 C26 104.78(18) . . ?
O3 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O3 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
N3 C26 C25 101.73(16) . . ?
N3 C26 C28 112.32(16) . . ?
C25 C26 C28 111.4(2) . . ?
N3 C26 C27 108.38(17) . . ?
C25 C26 C27 111.4(2) . . ?
C28 C26 C27 111.2(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
Mg N4 2.1240(17) . ?
Mg N2 2.1306(16) . ?
Mg N3 2.1652(16) . ?
Mg N1 2.1763(16) . ?
Mg O2 2.1888(16) . ?
Mg O4 2.2111(16) . ?
O1 C10 1.375(2) . ?
O1 C11 1.422(3) . ?
O2 C8 1.396(3) . ?
O2 C9 1.416(3) . ?
O3 C24 1.368(2) . ?
O3 C25 1.435(3) . ?
O4 C22 1.415(3) . ?
O4 C23 1.426(3) . ?
N1 C10 1.278(2) . ?
N1 C12 1.501(2) . ?
N2 C1 1.347(2) . ?
N2 C7 1.462(3) . ?
N3 C24 1.283(2) . ?
N3 C26 1.499(2) . ?
N4 C15 1.349(3) . ?
N4 C21 1.464(3) . ?
C1 C6 1.439(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.363(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.411(3) . ?
C5 H5A 0.9300 . ?
C6 C10 1.456(2) . ?
C7 C8 1.484(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.502(3) . ?
C12 C14 1.517(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.433(3) . ?
C15 C20 1.442(3) . ?
C16 C17 1.365(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.407(3) . ?
C19 H19A 0.9300 . ?
C20 C24 1.451(3) . ?
C21 C22 1.497(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.510(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.517(3) . ?
C26 C27 1.525(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
