#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001546.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_7001546
loop_
_publ_author_name
'Beck, John F.'
'Baiz, Tamam I.'
'Neshat, Abdollah'
'Schmidt, Joseph A. R.'
_publ_section_title
;
 Titanium imido complexes utilizing orthometallated derivatized
 acetophenone and piperonal imine ligands: synthesis, isolation, and
 characterization
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              5001
_journal_page_last               5008
_journal_paper_doi               10.1039/b906461c
_journal_year                    2009
_chemical_formula_moiety         C45.5H45N3O4Ti
_chemical_formula_sum            'C45.5 H45 N3 O4 Ti'
_chemical_formula_weight         745.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                73.494(2)
_cell_angle_beta                 81.949(2)
_cell_angle_gamma                88.826(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9994(11)
_cell_length_b                   12.6959(12)
_cell_length_c                   14.6241(14)
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.21
_cell_volume                     1938.4(3)
_computing_cell_refinement       'Bruker SAINT v6.22'
_computing_data_collection       'Bruker SMART v5.625'
_computing_data_reduction        'Bruker SAINT v6.22'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω-scan
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21835
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0702
_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)+(0.0736P)²+1.2019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                6124
_reflns_number_total             9596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906461c.txt
_cod_data_source_block           (L3)2Ti(N-2,6-Me2C6H3)_(3b)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45.50 H45 N3 O4 Ti'
_cod_database_code               7001546
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.69813(4) 0.67703(4) 0.68382(4) 0.02519(15) Uani 1 1 d . . .
O1 O 0.4755(2) 0.6194(2) 0.91243(15) 0.0437(6) Uani 1 1 d . . .
O2 O 0.2638(2) 0.6121(2) 0.93829(17) 0.0542(7) Uani 1 1 d . . .
O3 O 0.95249(18) 0.62662(17) 0.50084(14) 0.0331(5) Uani 1 1 d . . .
O4 O 1.13323(18) 0.72266(18) 0.43039(16) 0.0397(5) Uani 1 1 d . . .
N1 N 0.7264(2) 0.5409(2) 0.73285(17) 0.0314(5) Uani 1 1 d . . .
N2 N 0.6128(2) 0.71423(18) 0.55217(16) 0.0264(5) Uani 1 1 d . . .
N3 N 0.7475(2) 0.80013(19) 0.75261(17) 0.0310(5) Uani 1 1 d . . .
C1 C 0.7449(3) 0.4294(3) 0.7655(2) 0.0388(8) Uani 1 1 d . . .
C2 C 0.6530(4) 0.3553(3) 0.7639(2) 0.0552(11) Uani 1 1 d . . .
C3 C 0.6775(7) 0.2428(3) 0.7940(3) 0.092(2) Uani 1 1 d . . .
H3A H 0.6196 0.1922 0.7906 0.111 Uiso 1 1 calc R . .
C4 C 0.7854(9) 0.2055(4) 0.8284(4) 0.118(3) Uani 1 1 d . . .
H4A H 0.7992 0.1305 0.8494 0.142 Uiso 1 1 calc R . .
C5 C 0.8717(6) 0.2793(5) 0.8314(3) 0.100(2) Uani 1 1 d . . .
H5A H 0.9438 0.2528 0.8554 0.120 Uiso 1 1 calc R . .
C6 C 0.8572(4) 0.3929(3) 0.8000(2) 0.0598(12) Uani 1 1 d . . .
C7 C 0.5335(4) 0.3949(4) 0.7329(3) 0.0701(13) Uani 1 1 d . . .
H7A H 0.4824 0.3332 0.7361 0.105 Uiso 1 1 calc R . .
H7B H 0.5470 0.4417 0.6679 0.105 Uiso 1 1 calc R . .
H7C H 0.4938 0.4354 0.7745 0.105 Uiso 1 1 calc R . .
C8 C 0.9543(4) 0.4723(5) 0.7998(3) 0.0803(15) Uani 1 1 d . . .
H8A H 0.9262 0.5458 0.7760 0.121 Uiso 1 1 calc R . .
H8B H 1.0271 0.4617 0.7589 0.121 Uiso 1 1 calc R . .
H8C H 0.9726 0.4607 0.8642 0.121 Uiso 1 1 calc R . .
C9 C 0.5002(3) 0.6791(2) 0.7347(2) 0.0294(6) Uani 1 1 d . . .
C10 C 0.4321(3) 0.6511(2) 0.8244(2) 0.0346(7) Uani 1 1 d . . .
C11 C 0.3035(3) 0.6445(3) 0.8418(2) 0.0418(8) Uani 1 1 d . . .
C12 C 0.2350(3) 0.6649(3) 0.7686(3) 0.0502(9) Uani 1 1 d . . .
H12A H 0.1496 0.6615 0.7802 0.060 Uiso 1 1 calc R . .
C13 C 0.2982(3) 0.6912(3) 0.6753(2) 0.0422(8) Uani 1 1 d . . .
H13A H 0.2545 0.7047 0.6232 0.051 Uiso 1 1 calc R . .
C14 C 0.4266(3) 0.6975(2) 0.6592(2) 0.0303(6) Uani 1 1 d . . .
C15 C 0.3709(3) 0.6141(3) 0.9840(3) 0.0506(9) Uani 1 1 d . . .
H15A H 0.3702 0.6776 1.0085 0.061 Uiso 1 1 calc R . .
H15B H 0.3728 0.5483 1.0374 0.061 Uiso 1 1 calc R . .
C16 C 0.4928(2) 0.7207(2) 0.5609(2) 0.0291(6) Uani 1 1 d . . .
C17 C 0.4251(3) 0.7505(3) 0.4757(2) 0.0361(7) Uani 1 1 d . . .
H17A H 0.4826 0.7628 0.4178 0.054 Uiso 1 1 calc R . .
H17B H 0.3799 0.8162 0.4748 0.054 Uiso 1 1 calc R . .
H17C H 0.3693 0.6916 0.4798 0.054 Uiso 1 1 calc R . .
C18 C 0.6801(2) 0.7433(2) 0.4562(2) 0.0285(6) Uani 1 1 d . . .
C19 C 0.7081(3) 0.8543(3) 0.4088(2) 0.0348(7) Uani 1 1 d . . .
C20 C 0.7705(3) 0.8810(3) 0.3160(2) 0.0462(9) Uani 1 1 d . . .
H20A H 0.7903 0.9542 0.2836 0.055 Uiso 1 1 calc R . .
C21 C 0.8040(3) 0.8015(4) 0.2707(2) 0.0545(10) Uani 1 1 d . . .
H21A H 0.8445 0.8210 0.2079 0.065 Uiso 1 1 calc R . .
C22 C 0.7772(3) 0.6927(3) 0.3189(2) 0.0466(9) Uani 1 1 d . . .
H22A H 0.8008 0.6392 0.2882 0.056 Uiso 1 1 calc R . .
C23 C 0.7157(3) 0.6611(3) 0.4124(2) 0.0330(7) Uani 1 1 d . . .
C24 C 0.6717(3) 0.9413(3) 0.4585(3) 0.0448(8) Uani 1 1 d . . .
H24A H 0.6976 1.0123 0.4159 0.067 Uiso 1 1 calc R . .
H24B H 0.7102 0.9278 0.5156 0.067 Uiso 1 1 calc R . .
H24C H 0.5841 0.9395 0.4756 0.067 Uiso 1 1 calc R . .
C25 C 0.6881(3) 0.5423(3) 0.4645(2) 0.0425(8) Uani 1 1 d . . .
H25A H 0.6008 0.5307 0.4812 0.064 Uiso 1 1 calc R . .
H25B H 0.7261 0.5223 0.5221 0.064 Uiso 1 1 calc R . .
H25C H 0.7196 0.4978 0.4237 0.064 Uiso 1 1 calc R . .
C26 C 0.8774(2) 0.7449(2) 0.60452(19) 0.0264(6) Uani 1 1 d . . .
C27 C 0.9599(2) 0.7171(2) 0.53605(19) 0.0266(6) Uani 1 1 d . . .
C28 C 1.0700(2) 0.7722(2) 0.4932(2) 0.0299(6) Uani 1 1 d . . .
C29 C 1.1063(3) 0.8622(2) 0.5170(2) 0.0353(7) Uani 1 1 d . . .
H29A H 1.1786 0.9010 0.4867 0.042 Uiso 1 1 calc R . .
C30 C 1.0299(3) 0.8929(2) 0.5888(2) 0.0323(6) Uani 1 1 d . . .
H30A H 1.0522 0.9523 0.6087 0.039 Uiso 1 1 calc R . .
C31 C 0.9200(2) 0.8355(2) 0.63126(19) 0.0268(6) Uani 1 1 d . . .
C32 C 1.0467(3) 0.6445(3) 0.4203(2) 0.0385(7) Uani 1 1 d . . .
H32A H 1.0122 0.6731 0.3607 0.046 Uiso 1 1 calc R . .
H32B H 1.0869 0.5761 0.4191 0.046 Uiso 1 1 calc R . .
C33 C 0.8440(3) 0.8624(2) 0.7123(2) 0.0306(6) Uani 1 1 d . . .
C34 C 0.8800(3) 0.9572(3) 0.7463(2) 0.0427(8) Uani 1 1 d . . .
H34A H 0.8208 0.9635 0.7993 0.064 Uiso 1 1 calc R . .
H34B H 0.8825 1.0239 0.6945 0.064 Uiso 1 1 calc R . .
H34C H 0.9596 0.9448 0.7668 0.064 Uiso 1 1 calc R . .
C35 C 0.6723(3) 0.8217(3) 0.8341(2) 0.0434(8) Uani 1 1 d . . .
C36 C 0.6906(4) 0.7617(3) 0.9249(3) 0.0591(11) Uani 1 1 d . . .
C37 C 0.6154(6) 0.7843(4) 1.0039(3) 0.0891(19) Uani 1 1 d . . .
H37A H 0.6254 0.7463 1.0668 0.107 Uiso 1 1 calc R . .
C38 C 0.5270(6) 0.8637(5) 0.9858(5) 0.103(2) Uani 1 1 d . . .
H38A H 0.4783 0.8787 1.0377 0.123 Uiso 1 1 calc R . .
C39 C 0.5085(5) 0.9207(4) 0.8949(5) 0.0891(19) Uani 1 1 d . . .
H39A H 0.4472 0.9726 0.8861 0.107 Uiso 1 1 calc R . .
C40 C 0.5799(3) 0.9021(3) 0.8153(3) 0.0599(12) Uani 1 1 d . . .
C41 C 0.7857(5) 0.6741(4) 0.9395(3) 0.0788(15) Uani 1 1 d . . .
H41A H 0.8632 0.7042 0.9038 0.118 Uiso 1 1 calc R . .
H41B H 0.7611 0.6145 0.9173 0.118 Uiso 1 1 calc R . .
H41C H 0.7934 0.6475 1.0067 0.118 Uiso 1 1 calc R . .
C42 C 0.5603(4) 0.9645(3) 0.7164(4) 0.0708(13) Uani 1 1 d . . .
H42A H 0.4946 1.0148 0.7195 0.106 Uiso 1 1 calc R . .
H42B H 0.5394 0.9143 0.6825 0.106 Uiso 1 1 calc R . .
H42C H 0.6341 1.0046 0.6831 0.106 Uiso 1 1 calc R . .
C96 C 1.1498(12) 0.8782(17) 0.9254(9) 0.147(8) Uani 0.50 1 d P . .
C97 C 1.0748(11) 0.9240(7) 0.9588(5) 0.139(3) Uani 1 1 d . . .
C98 C 0.9381(6) 0.9177(5) 0.9922(4) 0.0906(19) Uani 1 1 d . . .
H98A H 0.8982 0.8570 0.9855 0.109 Uiso 1 1 calc R . .
C99 C 0.8640(9) 0.9850(6) 1.0303(5) 0.140(3) Uani 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
N1 Ti1 N2 115.09(10) . . ?
N1 Ti1 N3 120.27(10) . . ?
N2 Ti1 N3 124.64(9) . . ?
N1 Ti1 C26 103.50(11) . . ?
N2 Ti1 C26 92.56(9) . . ?
N3 Ti1 C26 75.07(9) . . ?
N1 Ti1 C9 100.06(11) . . ?
N2 Ti1 C9 75.86(10) . . ?
N3 Ti1 C9 94.43(10) . . ?
C26 Ti1 C9 156.39(11) . . ?
C10 O1 C15 106.2(2) . . ?
C11 O2 C15 105.8(2) . . ?
C27 O3 C32 105.4(2) . . ?
C28 O4 C32 104.5(2) . . ?
C1 N1 Ti1 174.8(2) . . ?
C16 N2 C18 117.7(2) . . ?
C16 N2 Ti1 117.62(19) . . ?
C18 N2 Ti1 124.33(17) . . ?
C33 N3 C35 118.8(2) . . ?
C33 N3 Ti1 117.72(19) . . ?
C35 N3 Ti1 123.20(18) . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 C6 118.8(3) . . ?
C2 C1 C6 121.7(3) . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 C7 120.9(3) . . ?
C3 C2 C7 121.3(4) . . ?
C4 C3 C2 121.5(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 123.1(6) . . ?
C5 C6 C1 116.4(5) . . ?
C5 C6 C8 122.5(5) . . ?
C1 C6 C8 121.0(3) . . ?
C10 C9 C14 112.8(3) . . ?
C10 C9 Ti1 133.3(2) . . ?
C14 C9 Ti1 113.11(19) . . ?
C9 C10 O1 127.3(3) . . ?
C9 C10 C11 124.6(3) . . ?
O1 C10 C11 108.0(3) . . ?
C12 C11 O2 128.0(3) . . ?
C12 C11 C10 121.5(3) . . ?
O2 C11 C10 110.4(3) . . ?
C11 C12 C13 117.0(3) . . ?
C12 C13 C14 120.7(3) . . ?
C13 C14 C9 123.2(3) . . ?
C13 C14 C16 120.4(3) . . ?
C9 C14 C16 116.3(2) . . ?
O1 C15 O2 106.9(3) . . ?
N2 C16 C14 116.9(3) . . ?
N2 C16 C17 122.3(3) . . ?
C14 C16 C17 120.8(2) . . ?
C23 C18 C19 121.4(3) . . ?
C23 C18 N2 119.7(3) . . ?
C19 C18 N2 118.9(3) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C24 121.4(3) . . ?
C18 C19 C24 120.4(3) . . ?
C21 C20 C19 121.3(3) . . ?
C20 C21 C22 119.6(3) . . ?
C21 C22 C23 121.5(3) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C25 121.0(3) . . ?
C18 C23 C25 121.0(3) . . ?
C27 C26 C31 112.2(2) . . ?
C27 C26 Ti1 133.9(2) . . ?
C31 C26 Ti1 113.84(19) . . ?
C26 C27 C28 125.2(3) . . ?
C26 C27 O3 127.0(2) . . ?
C28 C27 O3 107.7(2) . . ?
O4 C28 C29 127.3(3) . . ?
O4 C28 C27 111.2(3) . . ?
C29 C28 C27 121.4(3) . . ?
C28 C29 C30 116.8(3) . . ?
C29 C30 C31 120.6(3) . . ?
C30 C31 C26 123.7(3) . . ?
C30 C31 C33 120.5(3) . . ?
C26 C31 C33 115.7(2) . . ?
O3 C32 O4 107.1(2) . . ?
N3 C33 C31 117.0(2) . . ?
N3 C33 C34 122.8(3) . . ?
C31 C33 C34 120.2(3) . . ?
C36 C35 C40 123.6(3) . . ?
C36 C35 N3 118.6(3) . . ?
C40 C35 N3 117.8(3) . . ?
C35 C36 C37 117.6(5) . . ?
C35 C36 C41 120.8(3) . . ?
C37 C36 C41 121.6(4) . . ?
C38 C37 C36 118.9(5) . . ?
C39 C38 C37 122.6(4) . . ?
C38 C39 C40 120.8(5) . . ?
C39 C40 C35 116.6(5) . . ?
C39 C40 C42 120.8(5) . . ?
C35 C40 C42 122.6(3) . . ?
C97 C96 C99 42.5(11) . 2_777 ?
C96 C97 C99 104.4(16) . 2_777 ?
C96 C97 C98 140.7(15) . . ?
C99 C97 C98 114.9(8) 2_777 . ?
C99 C98 C97 131.0(7) . . ?
C98 C99 C97 114.1(10) . 2_777 ?
C98 C99 C96 147.2(8) . 2_777 ?
C97 C99 C96 33.0(6) 2_777 2_777 ?
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 N1 1.713(2) . ?
Ti1 N2 2.186(2) . ?
Ti1 N3 2.198(2) . ?
Ti1 C26 2.200(3) . ?
Ti1 C9 2.202(3) . ?
O1 C10 1.385(4) . ?
O1 C15 1.432(4) . ?
O2 C11 1.362(4) . ?
O2 C15 1.437(4) . ?
O3 C27 1.393(3) . ?
O3 C32 1.424(3) . ?
O4 C28 1.361(3) . ?
O4 C32 1.441(4) . ?
N1 C1 1.379(4) . ?
N2 C16 1.312(3) . ?
N2 C18 1.442(4) . ?
N3 C33 1.302(4) . ?
N3 C35 1.442(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.403(6) . ?
C2 C7 1.482(6) . ?
C3 C4 1.376(9) . ?
C4 C5 1.360(10) . ?
C5 C6 1.396(6) . ?
C6 C8 1.483(7) . ?
C9 C10 1.371(4) . ?
C9 C14 1.424(4) . ?
C10 C11 1.401(4) . ?
C11 C12 1.357(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.399(4) . ?
C14 C16 1.469(4) . ?
C16 C17 1.493(4) . ?
C18 C23 1.395(4) . ?
C18 C19 1.402(4) . ?
C19 C20 1.383(4) . ?
C19 C24 1.506(4) . ?
C20 C21 1.374(5) . ?
C21 C22 1.377(5) . ?
C22 C23 1.388(4) . ?
C23 C25 1.500(4) . ?
C26 C27 1.372(4) . ?
C26 C31 1.422(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.368(4) . ?
C29 C30 1.390(4) . ?
C30 C31 1.395(4) . ?
C31 C33 1.470(4) . ?
C33 C34 1.506(4) . ?
C35 C36 1.371(5) . ?
C35 C40 1.423(5) . ?
C36 C37 1.418(6) . ?
C36 C41 1.502(7) . ?
C37 C38 1.383(9) . ?
C38 C39 1.362(9) . ?
C39 C40 1.385(6) . ?
C40 C42 1.482(6) . ?
C96 C97 1.134(14) . ?
C97 C99 1.407(11) 2_777 ?
C97 C98 1.511(11) . ?
C98 C99 1.349(10) . ?
C99 C97 1.407(11) 2_777 ?
