#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307360.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_4307360
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_moiety         'C24 H26 N6 O4 Ti, C5 H5 N'
_chemical_formula_sum            'C29 H31 N7 O4 Ti'
_chemical_formula_weight         589.48
_chemical_name_common            '(20) Ti(OPy)2(DAP)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.391(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.045(3)
_cell_length_b                   12.353(2)
_cell_length_c                   18.017(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2894.8(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20868
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1232.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                3035
_reflns_number_total             5262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618798si20061106_104430_16.cif
_cod_data_source_block           6ma311s
_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        2894.7(10)
_cod_database_code               4307360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N4 N 0.1900(6) 0.1801(6) -0.1055(3) 0.114(3) Uani 1 1 d . . .
Ti1 Ti 0.35827(6) 0.16168(6) 0.23687(4) 0.0346(2) Uani 1 1 d . . .
O1 O 0.2722(2) 0.0433(2) 0.24685(16) 0.0409(8) Uani 1 1 d . . .
O2 O 0.4836(2) 0.2338(2) 0.22768(18) 0.0483(8) Uani 1 1 d . . .
O4 O 0.3169(2) 0.2494(2) 0.31186(16) 0.0527(9) Uani 1 1 d . . .
N2 N 0.4402(3) 0.0572(3) 0.16195(19) 0.0378(9) Uani 1 1 d . . .
C2 C 0.3947(3) -0.0306(3) 0.3399(2) 0.0389(11) Uani 1 1 d . . .
C12 C 0.4059(4) -0.0371(4) 0.1311(3) 0.0457(12) Uani 1 1 d . . .
C8 C 0.5337(3) 0.0917(4) 0.1473(3) 0.0424(11) Uani 1 1 d . . .
N6 N 0.4262(5) 0.3906(4) 0.5506(3) 0.0752(17) Uani 1 1 d . . .
C13 C 0.2944(4) 0.2478(4) 0.0833(3) 0.0469(12) Uani 1 1 d . . .
N1 N 0.4425(3) 0.0605(3) 0.32240(19) 0.0379(9) Uani 1 1 d . . .
C19 C 0.3050(4) 0.2495(4) 0.3867(3) 0.0470(12) Uani 1 1 d . . .
O3 O 0.2818(2) 0.2170(2) 0.15407(16) 0.0448(8) Uani 1 1 d . . .
C18 C 0.3639(5) 0.3282(5) 0.0684(4) 0.0673(17) Uani 1 1 d . . .
C23 C 0.3578(4) 0.3227(4) 0.5072(3) 0.0488(13) Uani 1 1 d . . .
C24 C 0.3681(4) 0.3158(4) 0.4315(3) 0.0487(13) Uani 1 1 d . . .
C5 C 0.5811(4) 0.0157(4) 0.4110(3) 0.0558(14) Uani 1 1 d . . .
C10 C 0.5600(5) -0.0620(5) 0.0725(3) 0.0685(17) Uani 1 1 d . . .
N5 N 0.4498(5) 0.3717(4) 0.3994(3) 0.0846(18) Uani 1 1 d . . .
C4 C 0.5302(4) -0.0774(4) 0.4298(3) 0.0568(15) Uani 1 1 d . . .
N3 N 0.1691(5) 0.1164(5) 0.0415(3) 0.0709(15) Uani 1 1 d . . .
C9 C 0.5956(4) 0.0327(5) 0.1032(3) 0.0608(16) Uani 1 1 d . . .
C14 C 0.2363(4) 0.1988(5) 0.0262(3) 0.0582(15) Uani 1 1 d . . .
C1 C 0.2929(4) -0.0456(5) 0.2959(3) 0.0525(14) Uani 1 1 d . . .
C11 C 0.4642(5) -0.0979(5) 0.0871(3) 0.0628(16) Uani 1 1 d . . .
C3 C 0.4364(4) -0.1013(4) 0.3937(3) 0.0514(14) Uani 1 1 d . . .
C6 C 0.5354(3) 0.0832(4) 0.3583(3) 0.0470(12) Uani 1 1 d . . .
C22 C 0.2805(4) 0.2634(5) 0.5371(3) 0.0549(15) Uani 1 1 d . . .
C20 C 0.2307(4) 0.1895(5) 0.4171(3) 0.0604(15) Uani 1 1 d . . .
C21 C 0.2181(4) 0.1954(5) 0.4929(3) 0.0626(16) Uani 1 1 d . . .
C16 C 0.3182(8) 0.3144(8) -0.0598(5) 0.099(3) Uani 1 1 d . . .
C15 C 0.2468(6) 0.2330(6) -0.0483(3) 0.078(2) Uani 1 1 d . . .
C7 C 0.5624(4) 0.1982(5) 0.1837(4) 0.0625(16) Uani 1 1 d . . .
C17 C 0.3754(7) 0.3610(7) -0.0030(5) 0.098(3) Uani 1 1 d . . .
N7 N 0.3307(4) 0.3340(5) 0.7433(2) 0.0711(14) Uani 1 1 d . . .
C28 C 0.5119(6) 0.3199(7) 0.7498(4) 0.076(2) Uani 1 1 d . . .
C25 C 0.3407(4) 0.4402(6) 0.7483(3) 0.0642(15) Uani 1 1 d . . .
C29 C 0.4164(6) 0.2761(6) 0.7449(3) 0.0734(18) Uani 1 1 d . . .
C26 C 0.4355(5) 0.4912(5) 0.7529(3) 0.0635(15) Uani 1 1 d . . .
C27 C 0.5221(5) 0.4292(7) 0.7539(3) 0.0697(19) Uani 1 1 d . . .
H6 H 0.571(3) 0.162(3) 0.3363(18) 0.031(10) Uiso 1 1 d . . .
H5 H 0.272(3) 0.256(3) 0.584(2) 0.038(13) Uiso 1 1 d . . .
H1 H 0.265(3) 0.501(3) 0.758(2) 0.053(12) Uiso 1 1 d . . .
H2 H 0.564(4) 0.288(5) 0.749(3) 0.08(2) Uiso 1 1 d . . .
H14 H 0.179(4) 0.086(4) 0.093(3) 0.056(15) Uiso 1 1 d . . .
H3 H 0.189(3) 0.146(3) 0.386(2) 0.053(15) Uiso 1 1 d . . .
H11 H 0.626(4) 0.184(4) 0.220(3) 0.084(17) Uiso 1 1 d . . .
H8 H 0.562(3) -0.125(3) 0.464(2) 0.056(14) Uiso 1 1 d . . .
H4 H 0.172(3) 0.145(3) 0.517(2) 0.040(12) Uiso 1 1 d . . .
H13 H 0.290(4) -0.113(4) 0.263(3) 0.09(2) Uiso 1 1 d . . .
H10 H 0.657(4) 0.060(4) 0.095(3) 0.059(16) Uiso 1 1 d . . .
H9 H 0.329(3) -0.057(3) 0.149(2) 0.048(12) Uiso 1 1 d . . .
H7 H 0.641(3) 0.035(3) 0.435(2) 0.049(14) Uiso 1 1 d . . .
H12 H 0.235(4) -0.057(4) 0.330(3) 0.075(16) Uiso 1 1 d . . .
H21 H 0.430(5) 0.368(5) 0.347(4) 0.13(3) Uiso 1 1 d . . .
H18 H 0.426(5) 0.576(5) 0.758(3) 0.12(2) Uiso 1 1 d . . .
H19 H 0.579(4) 0.453(4) 0.755(3) 0.07(2) Uiso 1 1 d . . .
H17 H 0.402(4) 0.197(5) 0.741(3) 0.083(19) Uiso 1 1 d . . .
H22 H 0.459(5) 0.442(6) 0.422(4) 0.14(3) Uiso 1 1 d . . .
H25 H 0.428(4) -0.154(4) 0.069(3) 0.070(18) Uiso 1 1 d . . .
H23 H 0.403(4) -0.164(4) 0.403(3) 0.073(17) Uiso 1 1 d . . .
H26 H 0.322(5) 0.342(5) -0.105(4) 0.11(2) Uiso 1 1 d . . .
H24 H 0.605(4) -0.096(5) 0.041(3) 0.10(2) Uiso 1 1 d . . .
H31 H 0.581(4) 0.259(4) 0.141(3) 0.094(19) Uiso 1 1 d . . .
H28 H 0.398(4) 0.364(4) 0.104(3) 0.08(2) Uiso 1 1 d . . .
H30 H 0.422(6) 0.423(6) -0.026(4) 0.17(3) Uiso 1 1 d . . .
H33 H 0.196(5) 0.221(6) -0.153(4) 0.15(3) Uiso 1 1 d . . .
H36 H 0.164(4) 0.098(5) -0.080(3) 0.089(19) Uiso 1 1 d . . .
H82 H 0.162(8) 0.044(9) 0.010(7) 0.26(5) Uiso 1 1 d . . .
H85 H 0.414(4) 0.384(4) 0.591(3) 0.057(18) Uiso 1 1 d . . .
H86 H 0.617(10) 0.361(10) 0.569(8) 0.31(8) Uiso 1 1 d . . .
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
C15 N4 H33 109(4) . . ?
C15 N4 H36 106(3) . . ?
H33 N4 H36 145(5) . . ?
O4 Ti1 O3 101.71(13) . . ?
O4 Ti1 O1 100.25(14) . . ?
O3 Ti1 O1 94.33(13) . . ?
O4 Ti1 O2 95.26(15) . . ?
O3 Ti1 O2 99.91(14) . . ?
O1 Ti1 O2 156.35(13) . . ?
O4 Ti1 N2 167.44(14) . . ?
O3 Ti1 N2 88.80(13) . . ?
O1 Ti1 N2 85.62(13) . . ?
O2 Ti1 N2 75.96(13) . . ?
O4 Ti1 N1 88.82(13) . . ?
O3 Ti1 N1 166.99(13) . . ?
O1 Ti1 N1 76.10(12) . . ?
O2 Ti1 N1 86.55(13) . . ?
N2 Ti1 N1 81.78(13) . . ?
C1 O1 Ti1 125.4(3) . . ?
C7 O2 Ti1 125.2(3) . . ?
C19 O4 Ti1 141.6(3) . . ?
C8 N2 C12 118.1(4) . . ?
C8 N2 Ti1 115.3(3) . . ?
C12 N2 Ti1 126.6(3) . . ?
N1 C2 C3 122.1(4) . . ?
N1 C2 C1 112.8(4) . . ?
C3 C2 C1 125.1(4) . . ?
N2 C12 C11 122.0(5) . . ?
N2 C12 H9 111(2) . . ?
C11 C12 H9 127(2) . . ?
N2 C8 C9 121.8(5) . . ?
N2 C8 C7 113.1(4) . . ?
C9 C8 C7 125.1(5) . . ?
C23 N6 H85 108(4) . . ?
O3 C13 C14 118.9(5) . . ?
O3 C13 C18 120.9(5) . . ?
C14 C13 C18 120.2(6) . . ?
C2 N1 C6 118.5(4) . . ?
C2 N1 Ti1 115.1(3) . . ?
C6 N1 Ti1 126.4(3) . . ?
C20 C19 O4 122.1(5) . . ?
C20 C19 C24 119.8(5) . . ?
O4 C19 C24 118.1(5) . . ?
C13 O3 Ti1 139.8(3) . . ?
C17 C18 C13 121.1(8) . . ?
C17 C18 H28 117(4) . . ?
C13 C18 H28 121(4) . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 N6 118.5(5) . . ?
C22 C23 N6 122.9(5) . . ?
C19 C24 C23 121.0(5) . . ?
C19 C24 N5 118.7(5) . . ?
C23 C24 N5 120.1(5) . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H7 120(3) . . ?
C4 C5 H7 121(3) . . ?
C9 C10 C11 119.2(6) . . ?
C9 C10 H24 114(4) . . ?
C11 C10 H24 126(4) . . ?
C24 N5 H21 103(4) . . ?
C24 N5 H22 109(4) . . ?
H21 N5 H22 118(6) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H8 121(3) . . ?
C5 C4 H8 119(3) . . ?
C14 N3 H14 115(3) . . ?
C14 N3 H82 123(6) . . ?
H14 N3 H82 101(6) . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H10 123(3) . . ?
C8 C9 H10 118(3) . . ?
C13 C14 N3 119.8(5) . . ?
C13 C14 C15 119.3(6) . . ?
N3 C14 C15 120.9(6) . . ?
O1 C1 C2 110.5(4) . . ?
O1 C1 H13 106(3) . . ?
C2 C1 H13 113(3) . . ?
O1 C1 H12 111(3) . . ?
C2 C1 H12 111(3) . . ?
H13 C1 H12 104(4) . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H25 110(3) . . ?
C10 C11 H25 130(3) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H23 121(3) . . ?
C2 C3 H23 120(3) . . ?
N1 C6 C5 122.1(5) . . ?
N1 C6 H6 111.9(17) . . ?
C5 C6 H6 125.9(17) . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H5 113(3) . . ?
C23 C22 H5 125(3) . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H3 119(3) . . ?
C21 C20 H3 121(3) . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 H4 119(2) . . ?
C20 C21 H4 121(2) . . ?
C17 C16 C15 122.1(7) . . ?
C17 C16 H26 117(4) . . ?
C15 C16 H26 120(4) . . ?
N4 C15 C16 123.6(8) . . ?
N4 C15 C14 118.5(8) . . ?
C16 C15 C14 117.8(7) . . ?
O2 C7 C8 110.4(4) . . ?
O2 C7 H11 106(3) . . ?
C8 C7 H11 107(3) . . ?
O2 C7 H31 113(3) . . ?
C8 C7 H31 110(3) . . ?
H11 C7 H31 110(4) . . ?
C16 C17 C18 119.5(9) . . ?
C16 C17 H30 107(4) . . ?
C18 C17 H30 133(5) . . ?
C25 N7 C29 117.1(5) . . ?
C29 C28 C27 119.1(7) . . ?
C29 C28 H2 126(5) . . ?
C27 C28 H2 115(5) . . ?
N7 C25 C26 122.7(6) . . ?
N7 C25 H1 121.7(19) . . ?
C26 C25 H1 115.1(19) . . ?
N7 C29 C28 123.7(7) . . ?
N7 C29 H17 112(3) . . ?
C28 C29 H17 124(3) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H18 131(3) . . ?
C25 C26 H18 110(3) . . ?
C28 C27 C26 118.7(7) . . ?
C28 C27 H19 117(4) . . ?
C26 C27 H19 124(4) . . ?
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
N4 C15 1.386(9) . ?
N4 H33 1.00(7) . ?
N4 H36 1.18(6) . ?
Ti1 O4 1.844(3) . ?
Ti1 O3 1.860(3) . ?
Ti1 O1 1.860(3) . ?
Ti1 O2 1.880(3) . ?
Ti1 N2 2.202(3) . ?
Ti1 N1 2.210(3) . ?
O1 C1 1.422(5) . ?
O2 C7 1.415(6) . ?
O4 C19 1.369(5) . ?
N2 C8 1.337(5) . ?
N2 C12 1.352(5) . ?
C2 N1 1.336(5) . ?
C2 C3 1.384(6) . ?
C2 C1 1.505(6) . ?
C12 C11 1.365(7) . ?
C12 H9 1.10(4) . ?
C8 C9 1.384(6) . ?
C8 C7 1.505(7) . ?
N6 C23 1.416(6) . ?
N6 H85 0.77(5) . ?
C13 O3 1.353(5) . ?
C13 C14 1.370(7) . ?
C13 C18 1.384(7) . ?
N1 C6 1.358(5) . ?
C19 C20 1.368(7) . ?
C19 C24 1.378(6) . ?
C18 C17 1.368(9) . ?
C18 H28 0.87(5) . ?
C23 C24 1.382(6) . ?
C23 C22 1.388(7) . ?
C24 N5 1.429(7) . ?
C5 C6 1.366(6) . ?
C5 C4 1.383(7) . ?
C5 H7 0.90(4) . ?
C10 C9 1.360(8) . ?
C10 C11 1.370(8) . ?
C10 H24 0.95(6) . ?
N5 H21 0.96(7) . ?
N5 H22 0.97(7) . ?
C4 C3 1.372(7) . ?
C4 H8 0.93(4) . ?
N3 C14 1.385(7) . ?
N3 H14 0.99(5) . ?
N3 H82 1.06(12) . ?
C9 H10 0.90(4) . ?
C14 C15 1.424(8) . ?
C1 H13 1.02(5) . ?
C1 H12 1.02(5) . ?
C11 H25 0.89(5) . ?
C3 H23 0.92(5) . ?
C6 H6 1.16(3) . ?
C22 C21 1.380(7) . ?
C22 H5 0.87(4) . ?
C20 C21 1.390(7) . ?
C20 H3 0.92(4) . ?
C21 H4 0.99(4) . ?
C16 C17 1.349(11) . ?
C16 C15 1.396(10) . ?
C16 H26 0.88(6) . ?
C7 H11 1.03(5) . ?
C7 H31 1.12(6) . ?
C17 H30 1.08(8) . ?
N7 C25 1.320(7) . ?
N7 C29 1.326(8) . ?
C28 C29 1.355(9) . ?
C28 C27 1.358(9) . ?
C28 H2 0.79(5) . ?
C25 C26 1.385(7) . ?
C25 H1 1.26(4) . ?
C29 H17 1.00(5) . ?
C26 C27 1.365(8) . ?
C26 H18 1.06(6) . ?
C27 H19 0.80(5) . ?
