#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/69/7036995.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_7036995
loop_
_publ_author_name
'Feng, Zhijun'
'Wei, Yun'
'Zhou, Shuangliu'
'Zhang, Guangchao'
'Zhu, Xiancui'
'Guo, Liping'
'Wang, Shaowu'
'Mu, Xiaolong'
_publ_section_title
;
 Reactivity of functionalized indoles with rare-earth metal amides.
 Synthesis, characterization and catalytic activity of rare-earth metal
 complexes incorporating indolyl ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20502
_journal_page_last               20513
_journal_paper_doi               10.1039/c5dt03214h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C27 H42 N3 Nd Si2'
_chemical_formula_weight         609.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.4350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9322(9)
_cell_length_b                   12.3743(7)
_cell_length_c                   16.8816(9)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.19
_cell_volume                     2953.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24812
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.8360
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0276
_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)+(0.0286P)²+0.3366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                5072
_reflns_number_total             6720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03214h2.cif
_cod_data_source_block           130411a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036992--7037001.cif.
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7036995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
C1 C 0.47591(19) 0.3486(2) 0.11889(19) 0.0406(7) Uani 1 1 d .
N1 N 0.51043(16) 0.25309(19) 0.16407(16) 0.0401(6) Uani 1 1 d .
Nd1 Nd 0.348667(10) 0.285853(12) 0.186540(10) 0.03692(6) Uani 1 1 d .
Si1 Si 0.17834(7) 0.08920(8) 0.15034(7) 0.0593(3) Uani 1 1 d .
C2 C 0.3936(2) 0.3342(3) 0.0407(2) 0.0475(7) Uani 1 1 d .
H2 H 0.3565 0.3880 0.0019 0.057 Uiso 1 1 calc R
N2 N 0.37176(16) 0.42944(19) 0.27733(16) 0.0410(6) Uani 1 1 d .
Si2 Si 0.11544(6) 0.30898(9) 0.05981(7) 0.0596(3) Uani 1 1 d .
C3 C 0.3763(2) 0.2211(3) 0.0312(2) 0.0464(7) Uani 1 1 d .
N3 N 0.19773(17) 0.2194(2) 0.12976(17) 0.0487(6) Uani 1 1 d .
C4 C 0.4494(2) 0.1734(2) 0.1082(2) 0.0417(7) Uani 1 1 d .
C5 C 0.4545(3) 0.0610(3) 0.1193(2) 0.0600(9) Uani 1 1 d .
H5 H 0.5007 0.0292 0.1708 0.072 Uiso 1 1 calc R
C6 C 0.3882(3) -0.0007(3) 0.0509(3) 0.0741(11) Uani 1 1 d .
H6 H 0.3913 -0.0756 0.0558 0.089 Uiso 1 1 calc R
C7 C 0.3170(3) 0.0464(3) -0.0248(3) 0.0768(12) Uani 1 1 d .
H7 H 0.2734 0.0022 -0.0692 0.092 Uiso 1 1 calc R
C8 C 0.3093(2) 0.1544(3) -0.0356(2) 0.0637(10) Uani 1 1 d .
H8 H 0.2605 0.1845 -0.0864 0.076 Uiso 1 1 calc R
C9 C 0.5305(2) 0.4517(2) 0.1570(2) 0.0476(7) Uani 1 1 d .
H9A H 0.5302 0.4951 0.1090 0.057 Uiso 1 1 calc R
H9B H 0.4997 0.4930 0.1851 0.057 Uiso 1 1 calc R
C10 C 0.3023(2) 0.4909(2) 0.28932(18) 0.0416(7) Uani 1 1 d .
C11 C 0.2495(2) 0.4416(3) 0.3274(2) 0.0493(8) Uani 1 1 d .
C12 C 0.1764(3) 0.4988(3) 0.3302(2) 0.0671(10) Uani 1 1 d .
H12 H 0.1403 0.4660 0.3538 0.080 Uiso 1 1 calc R
C13 C 0.1559(3) 0.6027(4) 0.2992(2) 0.0730(12) Uani 1 1 d .
H13 H 0.1057 0.6392 0.3008 0.088 Uiso 1 1 calc R
C14 C 0.2095(2) 0.6523(3) 0.2660(2) 0.0627(9) Uani 1 1 d .
H14 H 0.1963 0.7235 0.2466 0.075 Uiso 1 1 calc R
C15 C 0.2833(2) 0.5988(3) 0.2607(2) 0.0493(8) Uani 1 1 d .
C16 C 0.2746(3) 0.3296(3) 0.3684(2) 0.0639(10) Uani 1 1 d .
H16 H 0.2934 0.2857 0.3309 0.077 Uiso 1 1 calc R
C17 C 0.3595(3) 0.3358(4) 0.4621(3) 0.0824(12) Uani 1 1 d .
H17A H 0.4119 0.3692 0.4583 0.124 Uiso 1 1 calc R
H17B H 0.3769 0.2643 0.4860 0.124 Uiso 1 1 calc R
H17C H 0.3426 0.3779 0.5004 0.124 Uiso 1 1 calc R
C18 C 0.1941(3) 0.2715(4) 0.3754(3) 0.0933(14) Uani 1 1 d .
H18A H 0.1805 0.3074 0.4185 0.140 Uiso 1 1 calc R
H18B H 0.2122 0.1981 0.3936 0.140 Uiso 1 1 calc R
H18C H 0.1388 0.2723 0.3183 0.140 Uiso 1 1 calc R
C19 C 0.3440(3) 0.6597(3) 0.2286(2) 0.0655(10) Uani 1 1 d .
H19 H 0.3820 0.6065 0.2162 0.079 Uiso 1 1 calc R
C20 C 0.4125(3) 0.7352(3) 0.3024(3) 0.0848(13) Uani 1 1 d .
H20A H 0.3771 0.7870 0.3171 0.127 Uiso 1 1 calc R
H20B H 0.4517 0.7722 0.2817 0.127 Uiso 1 1 calc R
H20C H 0.4516 0.6934 0.3544 0.127 Uiso 1 1 calc R
C21 C 0.2855(4) 0.7228(3) 0.1422(3) 0.0982(17) Uani 1 1 d .
H21A H 0.2436 0.6742 0.0969 0.147 Uiso 1 1 calc R
H21B H 0.3272 0.7562 0.1227 0.147 Uiso 1 1 calc R
H21C H 0.2492 0.7774 0.1530 0.147 Uiso 1 1 calc R
C22 C 0.2947(3) 0.0403(3) 0.2395(3) 0.0876(13) Uani 1 1 d .
H22A H 0.3404 0.0405 0.2173 0.131 Uiso 1 1 calc R
H22B H 0.2877 -0.0319 0.2565 0.131 Uiso 1 1 calc R
H22C H 0.3158 0.0871 0.2904 0.131 Uiso 1 1 calc R
C23 C 0.0874(3) 0.0700(4) 0.1895(3) 0.1064(17) Uani 1 1 d .
H23A H 0.1075 0.1058 0.2458 0.160 Uiso 1 1 calc R
H23B H 0.0795 -0.0058 0.1964 0.160 Uiso 1 1 calc R
H23C H 0.0283 0.1001 0.1465 0.160 Uiso 1 1 calc R
C24 C 0.1428(3) -0.0019(3) 0.0517(3) 0.0820(12) Uani 1 1 d .
H24A H 0.0879 0.0271 0.0020 0.123 Uiso 1 1 calc R
H24B H 0.1286 -0.0724 0.0660 0.123 Uiso 1 1 calc R
H24C H 0.1938 -0.0071 0.0364 0.123 Uiso 1 1 calc R
C25 C 0.0333(3) 0.3591(5) 0.1019(3) 0.1100(18) Uani 1 1 d .
H25A H -0.0001 0.2991 0.1102 0.165 Uiso 1 1 calc R
H25B H -0.0112 0.4084 0.0594 0.165 Uiso 1 1 calc R
H25C H 0.0688 0.3955 0.1578 0.165 Uiso 1 1 calc R
C26 C 0.0436(3) 0.2570(4) -0.0562(3) 0.0989(16) Uani 1 1 d .
H26A H 0.0848 0.2250 -0.0770 0.148 Uiso 1 1 calc R
H26B H 0.0093 0.3156 -0.0948 0.148 Uiso 1 1 calc R
H26C H -0.0002 0.2035 -0.0564 0.148 Uiso 1 1 calc R
C27 C 0.1819(2) 0.4297(3) 0.0511(2) 0.0667(10) Uani 1 1 d .
H27A H 0.2242 0.4553 0.1098 0.100 Uiso 1 1 calc R
H27B H 0.1380 0.4859 0.0184 0.100 Uiso 1 1 calc R
H27C H 0.2176 0.4098 0.0205 0.100 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 C1 C2 112.3(3) . .
N1 C1 C9 119.0(3) . .
C2 C1 C9 128.7(3) . .
N1 C1 Nd1 73.78(14) . .
C2 C1 Nd1 79.01(16) . .
C9 C1 Nd1 115.76(18) . .
C1 N1 C4 104.8(2) . .
C1 N1 Nd1 111.14(18) . 2_655
C4 N1 Nd1 144.0(2) . 2_655
C1 N1 Nd1 78.07(15) . .
C4 N1 Nd1 78.29(15) . .
Nd1 N1 Nd1 106.99(8) 2_655 .
N2 Nd1 N3 112.13(9) . .
N2 Nd1 N1 69.91(8) . 2_655
N3 Nd1 N1 129.81(8) . 2_655
N2 Nd1 N1 109.43(7) . .
N3 Nd1 N1 138.13(8) . .
N1 Nd1 N1 70.20(9) 2_655 .
N2 Nd1 C1 97.67(8) . .
N3 Nd1 C1 137.04(9) . .
N1 Nd1 C1 88.55(8) 2_655 .
N1 Nd1 C1 28.15(7) . .
N2 Nd1 C4 137.96(8) . .
N3 Nd1 C4 109.60(9) . .
N1 Nd1 C4 87.34(8) 2_655 .
N1 Nd1 C4 28.59(7) . .
C1 Nd1 C4 45.24(8) . .
N2 Nd1 C2 112.52(9) . .
N3 Nd1 C2 109.74(9) . .
N1 Nd1 C2 115.14(8) 2_655 .
N1 Nd1 C2 47.05(8) . .
C1 Nd1 C2 27.56(8) . .
C4 Nd1 C2 45.96(9) . .
N2 Nd1 C3 140.14(8) . .
N3 Nd1 C3 95.05(9) . .
N1 Nd1 C3 114.54(8) 2_655 .
N1 Nd1 C3 47.15(8) . .
C1 Nd1 C3 45.33(8) . .
C4 Nd1 C3 28.02(8) . .
C2 Nd1 C3 27.91(8) . .
N3 Si1 C23 115.84(19) . .
N3 Si1 C24 113.37(16) . .
C23 Si1 C24 105.87(18) . .
N3 Si1 C22 105.32(15) . .
C23 Si1 C22 108.5(2) . .
C24 Si1 C22 107.62(19) . .
C1 C2 C3 106.6(3) . .
C1 C2 Nd1 73.43(16) . .
C3 C2 Nd1 77.58(17) . .
C1 C2 H2 126.7 . .
C3 C2 H2 126.7 . .
Nd1 C2 H2 114.7 . .
C10 N2 C9 114.5(2) . 2_655
C10 N2 Nd1 128.15(18) . .
C9 N2 Nd1 116.44(17) 2_655 .
N3 Si2 C25 113.79(17) . .
N3 Si2 C26 113.91(19) . .
C25 Si2 C26 108.4(2) . .
N3 Si2 C27 106.85(14) . .
C25 Si2 C27 106.7(2) . .
C26 Si2 C27 106.69(19) . .
C8 C3 C4 119.4(3) . .
C8 C3 C2 134.8(3) . .
C4 C3 C2 105.8(3) . .
C8 C3 Nd1 120.0(2) . .
C4 C3 Nd1 72.21(16) . .
C2 C3 Nd1 74.51(17) . .
Si1 N3 Si2 126.90(15) . .
Si1 N3 Nd1 120.47(13) . .
Si2 N3 Nd1 112.32(12) . .
C5 C4 N1 129.0(3) . .
C5 C4 C3 120.7(3) . .
N1 C4 C3 110.3(3) . .
C5 C4 Nd1 115.5(2) . .
N1 C4 Nd1 73.12(15) . .
C3 C4 Nd1 79.76(17) . .
C6 C5 C4 117.6(3) . .
C6 C5 H5 121.2 . .
C4 C5 H5 121.2 . .
C5 C6 C7 121.6(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C6 121.8(4) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C3 119.0(4) . .
C7 C8 H8 120.5 . .
C3 C8 H8 120.5 . .
N2 C9 C1 111.5(2) 2_655 .
N2 C9 H9A 109.3 2_655 .
C1 C9 H9A 109.3 . .
N2 C9 H9B 109.3 2_655 .
C1 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C15 C10 C11 119.2(3) . .
C15 C10 N2 121.0(3) . .
C11 C10 N2 119.8(3) . .
C12 C11 C10 118.9(3) . .
C12 C11 C16 120.1(3) . .
C10 C11 C16 121.0(3) . .
C13 C12 C11 121.6(3) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C14 C13 C12 119.7(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 121.4(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C14 C15 C10 119.1(3) . .
C14 C15 C19 119.1(3) . .
C10 C15 C19 121.7(3) . .
C11 C16 C18 114.3(3) . .
C11 C16 C17 110.2(3) . .
C18 C16 C17 108.5(3) . .
C11 C16 H16 107.9 . .
C18 C16 H16 107.9 . .
C17 C16 H16 107.9 . .
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 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C19 C21 112.8(3) . .
C15 C19 C20 110.2(3) . .
C21 C19 C20 110.8(3) . .
C15 C19 H19 107.6 . .
C21 C19 H19 107.6 . .
C20 C19 H19 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si1 C22 H22A 109.5 . .
Si1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si1 C23 H23A 109.5 . .
Si1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si1 C24 H24A 109.5 . .
Si1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Si2 C25 H25A 109.5 . .
Si2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Si2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si2 C26 H26A 109.5 . .
Si2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si2 C27 H27A 109.5 . .
Si2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.377(4) .
C1 C2 1.378(4) .
C1 C9 1.511(4) .
C1 Nd1 2.855(3) .
N1 C4 1.401(4) .
N1 Nd1 2.519(2) 2_655
N1 Nd1 2.802(2) .
Nd1 N2 2.263(2) .
Nd1 N3 2.292(2) .
Nd1 N1 2.519(2) 2_655
Nd1 C4 2.867(3) .
Nd1 C2 2.924(3) .
Nd1 C3 2.963(3) .
Si1 N3 1.706(3) .
Si1 C23 1.865(4) .
Si1 C24 1.870(4) .
Si1 C22 1.870(4) .
C2 C3 1.420(4) .
C2 H2 0.9300 .
N2 C10 1.432(3) .
N2 C9 1.463(4) 2_655
Si2 N3 1.707(3) .
Si2 C25 1.859(4) .
Si2 C26 1.869(4) .
Si2 C27 1.877(4) .
C3 C8 1.408(4) .
C3 C4 1.415(4) .
C4 C5 1.400(4) .
C5 C6 1.381(5) .
C5 H5 0.9300 .
C6 C7 1.386(5) .
C6 H6 0.9300 .
C7 C8 1.348(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 N2 1.463(4) 2_655
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.404(4) .
C10 C11 1.412(4) .
C11 C12 1.382(4) .
C11 C16 1.518(5) .
C12 C13 1.369(5) .
C12 H12 0.9300 .
C13 C14 1.364(5) .
C13 H13 0.9300 .
C14 C15 1.388(4) .
C14 H14 0.9300 .
C15 C19 1.509(5) .
C16 C18 1.521(5) .
C16 C17 1.538(5) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C21 1.533(5) .
C19 C20 1.537(6) .
C19 H19 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
