#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307351.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_4307351
loop_
_publ_author_name
'Timothy J. Boyle'
'Robin M. Sewell'
'Leigh Anna M. Ottley'
'Harry D. Pratt'
'Christopher J. Quintana'
'Scott D. Bunge'
_publ_contact_author_address     '1001 University Blvd, Albuquerque, NM 87106'
_publ_contact_author_email       tjboyle@sandia.gov
_publ_contact_author_fax         '(505) 272-7336'
_publ_contact_author_name        'Timothy J. Boyle et.al.'
_publ_section_title
;
Controlled Synthesis of a Structurally Characterized Family of Sterically
Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1835
_journal_paper_doi               10.1021/ic0618798
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C30 H34 N2 O4 Ti'
_chemical_formula_weight         534.49
_chemical_name_common            '(10) Ti(OPy)2(oPP)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.499(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1440(17)
_cell_length_b                   14.409(2)
_cell_length_c                   16.027(2)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.20
_cell_volume                     2780.5(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19823
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0660
_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)+(0.0703P)²+1.1437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                3678
_reflns_number_total             5154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618798si20061106_104430_07.cif
_cod_data_source_block           6ag291s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2780.6(7)
_cod_database_code               4307351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.87745(5) 0.62523(4) 0.11551(4) 0.03221(19) Uani 1 1 d . . .
O1 O 0.78797(19) 0.72126(15) 0.06929(14) 0.0390(6) Uani 1 1 d . . .
O2 O 1.0140(2) 0.67945(16) 0.11097(17) 0.0505(7) Uani 1 1 d . . .
O3 O 0.84957(19) 0.65294(15) 0.22537(14) 0.0403(6) Uani 1 1 d . . .
O4 O 0.8839(2) 0.54903(15) 0.02212(14) 0.0409(6) Uani 1 1 d . . .
N1 N 0.9619(2) 0.51134(17) 0.19370(17) 0.0338(6) Uani 1 1 d . . .
N2 N 0.7255(2) 0.53464(19) 0.10799(18) 0.0421(7) Uani 1 1 d . . .
C1 C 1.0811(3) 0.7471(2) 0.0901(2) 0.0364(8) Uani 1 1 d . . .
C2 C 1.0667(3) 0.7857(3) 0.0105(2) 0.0513(10) Uani 1 1 d . . .
H2 H 1.0096 0.7632 -0.0307 0.062 Uiso 1 1 calc R . .
C3 C 1.1355(4) 0.8573(3) -0.0096(3) 0.0691(13) Uani 1 1 d . . .
H3 H 1.1262 0.8834 -0.0645 0.083 Uiso 1 1 calc R . .
C4 C 1.2175(4) 0.8902(3) 0.0514(3) 0.0695(13) Uani 1 1 d . . .
H4 H 1.2637 0.9402 0.0391 0.083 Uiso 1 1 calc R . .
C5 C 1.2317(3) 0.8503(3) 0.1295(3) 0.0563(11) Uani 1 1 d . . .
H5 H 1.2887 0.8736 0.1704 0.068 Uiso 1 1 calc R . .
C6 C 1.1671(3) 0.7779(2) 0.1515(2) 0.0383(8) Uani 1 1 d . . .
C7 C 1.1808(3) 0.7316(3) 0.2376(2) 0.0490(10) Uani 1 1 d . . .
H7 H 1.1044 0.7190 0.2517 0.059 Uiso 1 1 calc R . .
C8 C 1.2383(4) 0.6375(3) 0.2341(2) 0.0540(10) Uani 1 1 d . . .
H8A H 1.1948 0.5978 0.1924 0.081 Uiso 1 1 calc R . .
H8B H 1.2443 0.6078 0.2895 0.081 Uiso 1 1 calc R . .
H8C H 1.3128 0.6465 0.2182 0.081 Uiso 1 1 calc R . .
C9 C 1.2387(4) 0.7891(3) 0.3077(3) 0.0726(13) Uani 1 1 d . . .
H9A H 1.3161 0.7987 0.2985 0.109 Uiso 1 1 calc R . .
H9B H 1.2366 0.7569 0.3613 0.109 Uiso 1 1 calc R . .
H9C H 1.2014 0.8492 0.3090 0.109 Uiso 1 1 calc R . .
C10 C 0.7160(3) 0.7500(2) 0.0036(2) 0.0328(7) Uani 1 1 d . . .
C11 C 0.7317(3) 0.7257(3) -0.0780(2) 0.0440(9) Uani 1 1 d . . .
H11 H 0.7921 0.6869 -0.0871 0.053 Uiso 1 1 calc R . .
C12 C 0.6601(3) 0.7576(3) -0.1457(2) 0.0554(11) Uani 1 1 d . . .
H12 H 0.6723 0.7419 -0.2013 0.066 Uiso 1 1 calc R . .
C13 C 0.5715(3) 0.8120(3) -0.1329(3) 0.0596(12) Uani 1 1 d . . .
H13 H 0.5216 0.8336 -0.1794 0.072 Uiso 1 1 calc R . .
C14 C 0.5554(3) 0.8351(3) -0.0525(3) 0.0571(11) Uani 1 1 d . . .
H14 H 0.4930 0.8722 -0.0443 0.068 Uiso 1 1 calc R . .
C15 C 0.6268(3) 0.8061(2) 0.0179(2) 0.0392(8) Uani 1 1 d . . .
C16 C 0.6093(3) 0.8318(3) 0.1065(2) 0.0515(10) Uani 1 1 d . . .
H16 H 0.6774 0.8123 0.1444 0.062 Uiso 1 1 calc R . .
C17 C 0.5113(4) 0.7778(3) 0.1334(3) 0.0686(13) Uani 1 1 d . . .
H17A H 0.4438 0.7923 0.0951 0.103 Uiso 1 1 calc R . .
H17B H 0.5009 0.7955 0.1909 0.103 Uiso 1 1 calc R . .
H17C H 0.5265 0.7111 0.1314 0.103 Uiso 1 1 calc R . .
C18 C 0.5954(6) 0.9346(4) 0.1181(4) 0.113(2) Uani 1 1 d . . .
H18A H 0.6614 0.9672 0.1040 0.170 Uiso 1 1 calc R . .
H18B H 0.5860 0.9474 0.1768 0.170 Uiso 1 1 calc R . .
H18C H 0.5297 0.9562 0.0811 0.170 Uiso 1 1 calc R . .
C19 C 0.8826(3) 0.6000(2) 0.2972(2) 0.0479(10) Uani 1 1 d . . .
H19A H 0.8163 0.5752 0.3196 0.057 Uiso 1 1 calc R . .
H19B H 0.9240 0.6395 0.3411 0.057 Uiso 1 1 calc R . .
C20 C 0.9554(3) 0.5206(2) 0.2765(2) 0.0361(8) Uani 1 1 d . . .
C21 C 1.0101(3) 0.4610(2) 0.3359(2) 0.0434(9) Uani 1 1 d . . .
H21 H 1.0043 0.4686 0.3940 0.052 Uiso 1 1 calc R . .
C22 C 1.0727(3) 0.3907(2) 0.3086(3) 0.0466(9) Uani 1 1 d . . .
H22 H 1.1124 0.3498 0.3482 0.056 Uiso 1 1 calc R . .
C23 C 1.0779(3) 0.3793(3) 0.2240(3) 0.0514(10) Uani 1 1 d . . .
H23 H 1.1191 0.3296 0.2045 0.062 Uiso 1 1 calc R . .
C24 C 1.0224(3) 0.4416(2) 0.1678(2) 0.0457(9) Uani 1 1 d . . .
H24 H 1.0271 0.4349 0.1094 0.055 Uiso 1 1 calc R . .
C25 C 0.8139(4) 0.4756(3) -0.0052(3) 0.0621(12) Uani 1 1 d . . .
H25A H 0.8555 0.4164 0.0020 0.075 Uiso 1 1 calc R . .
H25B H 0.7863 0.4833 -0.0657 0.075 Uiso 1 1 calc R . .
C26 C 0.7173(3) 0.4730(2) 0.0450(2) 0.0492(10) Uani 1 1 d . . .
C27 C 0.6272(4) 0.4123(3) 0.0296(3) 0.0731(14) Uani 1 1 d . . .
H27 H 0.6231 0.3684 -0.0150 0.088 Uiso 1 1 calc R . .
C28 C 0.5443(4) 0.4178(4) 0.0806(4) 0.0878(18) Uani 1 1 d . . .
H28 H 0.4818 0.3776 0.0713 0.105 Uiso 1 1 calc R . .
C29 C 0.5522(4) 0.4805(4) 0.1440(4) 0.0768(15) Uani 1 1 d . . .
H29 H 0.4953 0.4850 0.1793 0.092 Uiso 1 1 calc R . .
C30 C 0.6449(3) 0.5381(3) 0.1570(3) 0.0576(11) Uani 1 1 d . . .
H30 H 0.6508 0.5813 0.2022 0.069 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'
Ti Ti 0.2776 0.4457 '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
O2 Ti1 O1 98.72(10) . . ?
O2 Ti1 O4 94.91(12) . . ?
O1 Ti1 O4 101.68(10) . . ?
O2 Ti1 O3 102.71(12) . . ?
O1 Ti1 O3 92.75(10) . . ?
O4 Ti1 O3 155.26(10) . . ?
O2 Ti1 N1 89.08(10) . . ?
O1 Ti1 N1 167.44(10) . . ?
O4 Ti1 N1 87.34(10) . . ?
O3 Ti1 N1 75.86(10) . . ?
O2 Ti1 N2 168.32(11) . . ?
O1 Ti1 N2 88.73(10) . . ?
O4 Ti1 N2 74.67(11) . . ?
O3 Ti1 N2 85.79(11) . . ?
N1 Ti1 N2 85.23(10) . . ?
C10 O1 Ti1 146.3(2) . . ?
C1 O2 Ti1 153.8(2) . . ?
C19 O3 Ti1 126.1(2) . . ?
C25 O4 Ti1 127.7(2) . . ?
C24 N1 C20 118.9(3) . . ?
C24 N1 Ti1 127.4(2) . . ?
C20 N1 Ti1 113.5(2) . . ?
C30 N2 C26 118.7(4) . . ?
C30 N2 Ti1 127.3(3) . . ?
C26 N2 Ti1 113.9(3) . . ?
O2 C1 C2 121.0(3) . . ?
O2 C1 C6 118.3(3) . . ?
C2 C1 C6 120.7(3) . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.9(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 117.0(4) . . ?
C5 C6 C7 124.4(3) . . ?
C1 C6 C7 118.6(3) . . ?
C9 C7 C6 115.0(3) . . ?
C9 C7 C8 110.2(3) . . ?
C6 C7 C8 110.6(3) . . ?
C9 C7 H7 106.9 . . ?
C6 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 120.3(3) . . ?
O1 C10 C15 119.4(3) . . ?
C11 C10 C15 120.3(3) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C10 117.1(3) . . ?
C14 C15 C16 122.6(3) . . ?
C10 C15 C16 120.3(3) . . ?
C18 C16 C15 112.9(4) . . ?
C18 C16 C17 111.1(4) . . ?
C15 C16 C17 110.5(3) . . ?
C18 C16 H16 107.3 . . ?
C15 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
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 . . ?
O3 C19 C20 110.3(3) . . ?
O3 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
O3 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N1 C20 C21 122.1(3) . . ?
N1 C20 C19 113.8(3) . . ?
C21 C20 C19 124.1(3) . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N1 C24 C23 121.7(4) . . ?
N1 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
O4 C25 C26 109.7(3) . . ?
O4 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
O4 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N2 C26 C27 121.9(4) . . ?
N2 C26 C25 113.5(3) . . ?
C27 C26 C25 124.6(4) . . ?
C28 C27 C26 118.4(5) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N2 C30 C29 122.1(4) . . ?
N2 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
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
Ti1 O2 1.843(3) . ?
Ti1 O1 1.853(2) . ?
Ti1 O4 1.866(2) . ?
Ti1 O3 1.879(2) . ?
Ti1 N1 2.232(3) . ?
Ti1 N2 2.250(3) . ?
O1 C10 1.343(4) . ?
O2 C1 1.341(4) . ?
O3 C19 1.396(4) . ?
O4 C25 1.391(4) . ?
N1 C24 1.342(4) . ?
N1 C20 1.346(4) . ?
N2 C30 1.334(5) . ?
N2 C26 1.339(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.523(5) . ?
C7 C9 1.495(5) . ?
C7 C8 1.529(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.391(5) . ?
C10 C15 1.394(4) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.508(5) . ?
C16 C18 1.506(6) . ?
C16 C17 1.530(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.508(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.386(5) . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.507(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.396(6) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.354(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
