#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101691.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_8101691
loop_
_publ_author_name
'M. Polamo'
'M. Talja'
_publ_section_title
;
Crystal structure of trichloro(phenyl-2-pyridylamido)phenylimidotungsten
(VI), WCl₃(C₆H₅N)(C₁₁H₉N₂)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_page_last               44
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C17 H14 Cl3 N3 W'
_chemical_formula_weight         550.51
_chemical_name_common            2-anilidopyridine-phenyl-imidotungsten
_chemical_name_systematic
; 
trichloro-2-(phenylamido)pyridine-phenyl-imido-tungsten
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                106.73(3)
_cell_angle_beta                 102.93(3)
_cell_angle_gamma                97.82(3)
_cell_formula_units_Z            4
_cell_length_a                   8.855(2)
_cell_length_b                   14.313(3)
_cell_length_c                   16.214(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      5
_cell_volume                     1873.3(9)
_computing_cell_refinement       'Rigaku AFC7S software (MSC, 1993)'
_computing_data_collection       'Rigaku AFC7S software (MSC, 1993)'
_computing_data_reduction        'TEXSAN (MSC 1993)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PC v. 4.1 (Siemens, 1990)'
_diffrn_ambient_temperature      193(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       Omega-2Theta
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.597
_exptl_absorpt_correction_T_max  0.3247
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   'psi-scans (A.C.T. North et al. 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.440
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0443
_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)+(0.0645P)²+2.0060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5505
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1419.cff
_cod_data_source_block           tcl-pappi-tungsten2004
_cod_original_cell_volume        1873.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101691
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.22534(4) 0.27424(2) -0.46783(2) 0.03097(11) Uani 1 2 i d . . .
Cl1 Cl 0.0510(3) 0.12733(17) -0.57330(16) 0.0512(6) Uani 1 2 i d . . .
Cl2 Cl 0.2841(3) 0.31484(19) -0.58942(15) 0.0480(5) Uani 1 2 i d . . .
Cl3 Cl 0.3638(2) 0.43912(16) -0.37862(14) 0.0368(4) Uani 1 2 i d . . .
N1 N 0.0040(7) 0.3419(5) -0.4787(4) 0.0320(15) Uani 1 2 i d . . .
C2 C -0.0199(9) 0.3195(6) -0.4070(5) 0.0302(17) Uani 1 2 i d . . .
C3 C -0.1468(9) 0.3375(6) -0.3733(6) 0.0345(18) Uani 1 2 i d . . .
H3 H -0.1620 0.3194 -0.3246 0.041 Uiso 1 2 i calc R . .
C4 C -0.2506(9) 0.3841(6) -0.4165(6) 0.039(2) Uani 1 2 i d . . .
H4 H -0.3378 0.3987 -0.3963 0.047 Uiso 1 2 i calc R . .
C5 C -0.2252(10) 0.4087(7) -0.4885(6) 0.044(2) Uani 1 2 i d . . .
H5 H -0.2936 0.4410 -0.5167 0.053 Uiso 1 2 i calc R . .
C6 C -0.0960(10) 0.3847(6) -0.5190(6) 0.0375(19) Uani 1 2 i d . . .
H6 H -0.0805 0.3995 -0.5691 0.045 Uiso 1 2 i calc R . .
N7 N 0.1028(7) 0.2721(5) -0.3804(4) 0.0312(15) Uani 1 2 i d . . .
C8 C 0.1208(9) 0.2380(6) -0.3063(5) 0.0308(17) Uani 1 2 i d . . .
C9 C 0.1298(10) 0.3022(7) -0.2220(6) 0.041(2) Uani 1 2 i d . . .
H9 H 0.1198 0.3678 -0.2144 0.049 Uiso 1 2 i calc R . .
C10 C 0.1537(11) 0.2683(8) -0.1497(6) 0.047(2) Uani 1 2 i d . . .
H10 H 0.1633 0.3116 -0.0928 0.057 Uiso 1 2 i calc R . .
C11 C 0.1635(10) 0.1693(8) -0.1617(6) 0.046(2) Uani 1 2 i d . . .
H11 H 0.1765 0.1458 -0.1132 0.055 Uiso 1 2 i calc R . .
C12 C 0.1538(10) 0.1063(7) -0.2455(7) 0.043(2) Uani 1 2 i d . . .
H12 H 0.1620 0.0404 -0.2533 0.051 Uiso 1 2 i calc R . .
C13 C 0.1319(9) 0.1401(6) -0.3184(6) 0.0347(18) Uani 1 2 i d . . .
H13 H 0.1248 0.0971 -0.3751 0.042 Uiso 1 2 i calc R . .
N14 N 0.3746(8) 0.2196(5) -0.4256(5) 0.0347(16) Uani 1 2 i d . . .
C15 C 0.4948(9) 0.1850(6) -0.3815(6) 0.0309(17) Uani 1 2 i d . . .
C16 C 0.5440(11) 0.2184(7) -0.2884(6) 0.046(2) Uani 1 2 i d . . .
H16 H 0.4932 0.2622 -0.2560 0.055 Uiso 1 2 i calc R . .
C17 C 0.6667(11) 0.1870(8) -0.2446(7) 0.051(2) Uani 1 2 i d . . .
H17 H 0.6993 0.2098 -0.1823 0.061 Uiso 1 2 i calc R . .
C18 C 0.7447(11) 0.1204(8) -0.2928(8) 0.053(3) Uani 1 2 i d . . .
H18 H 0.8278 0.0986 -0.2628 0.064 Uiso 1 2 i calc R . .
C19 C 0.6959(10) 0.0881(7) -0.3849(7) 0.049(2) Uani 1 2 i d . . .
H19 H 0.7460 0.0437 -0.4173 0.058 Uiso 1 2 i calc R . .
C20 C 0.5730(9) 0.1208(6) -0.4301(6) 0.038(2) Uani 1 2 i d . . .
H20 H 0.5429 0.1002 -0.4924 0.046 Uiso 1 2 i calc R . .
W2 W 0.73691(4) 0.33784(2) 0.10452(2) 0.03117(11) Uani 1 2 i d . . .
Cl4 Cl 0.8883(2) 0.44502(16) 0.24975(14) 0.0379(5) Uani 1 2 i d . . .
Cl5 Cl 0.8543(3) 0.4550(2) 0.04952(17) 0.0541(6) Uani 1 2 i d . . .
Cl6 Cl 0.5592(3) 0.2620(2) -0.03970(16) 0.0589(7) Uani 1 2 i d . . .
N21 N 0.5407(7) 0.4221(5) 0.1340(4) 0.0337(15) Uani 1 2 i d . . .
C22 C 0.4850(9) 0.3544(6) 0.1675(5) 0.0307(17) Uani 1 2 i d . . .
C23 C 0.3498(9) 0.3557(6) 0.1965(6) 0.039(2) Uani 1 2 i d . . .
H23 H 0.3130 0.3078 0.2200 0.047 Uiso 1 2 i calc R . .
C24 C 0.2715(11) 0.4314(7) 0.1890(7) 0.048(2) Uani 1 2 i d . . .
H24 H 0.1804 0.4354 0.2082 0.057 Uiso 1 2 i calc R . .
C25 C 0.3277(11) 0.5009(7) 0.1533(6) 0.047(2) Uani 1 2 i d . . .
H25 H 0.2742 0.5513 0.1475 0.057 Uiso 1 2 i calc R . .
C26 C 0.4658(10) 0.4949(7) 0.1261(6) 0.041(2) Uani 1 2 i d . . .
H26 H 0.5055 0.5418 0.1025 0.049 Uiso 1 2 i calc R . .
N27 N 0.5843(7) 0.2854(5) 0.1606(4) 0.0312(14) Uani 1 2 i d . . .
C28 C 0.5754(10) 0.2086(6) 0.1988(6) 0.038(2) Uani 1 2 i d . . .
C29 C 0.5797(10) 0.1123(7) 0.1481(7) 0.049(2) Uani 1 2 i d . . .
H29 H 0.5832 0.0985 0.0890 0.059 Uiso 1 2 i calc R . .
C30 C 0.5787(11) 0.0375(8) 0.1870(9) 0.059(3) Uani 1 2 i d . . .
H30 H 0.5831 -0.0266 0.1539 0.070 Uiso 1 2 i calc R . .
C31 C 0.5715(13) 0.0573(9) 0.2728(11) 0.074(4) Uani 1 2 i d . . .
H31 H 0.5676 0.0064 0.2978 0.088 Uiso 1 2 i calc R . .
C32 C 0.5697(13) 0.1533(10) 0.3235(9) 0.068(3) Uani 1 2 i d . . .
H32 H 0.5700 0.1669 0.3832 0.082 Uiso 1 2 i calc R . .
C33 C 0.5675(11) 0.2291(8) 0.2864(7) 0.048(2) Uani 1 2 i d . . .
H33 H 0.5608 0.2925 0.3197 0.058 Uiso 1 2 i calc R . .
N34 N 0.8577(8) 0.2523(5) 0.1038(5) 0.0353(16) Uani 1 2 i d . . .
C35 C 0.9625(9) 0.1908(6) 0.1142(5) 0.0328(18) Uani 1 2 i d . . .
C36 C 0.9947(10) 0.1637(7) 0.1913(6) 0.040(2) Uani 1 2 i d . . .
H36 H 0.9440 0.1856 0.2354 0.049 Uiso 1 2 i calc R . .
C37 C 1.1013(11) 0.1050(8) 0.2012(7) 0.050(2) Uani 1 2 i d . . .
H37 H 1.1247 0.0881 0.2532 0.060 Uiso 1 2 i calc R . .
C38 C 1.1762(11) 0.0696(7) 0.1352(7) 0.048(2) Uani 1 2 i d . . .
H38 H 1.2461 0.0277 0.1422 0.058 Uiso 1 2 i calc R . .
C39 C 1.1456(11) 0.0972(8) 0.0592(6) 0.048(2) Uani 1 2 i d . . .
H39 H 1.1976 0.0752 0.0157 0.058 Uiso 1 2 i calc R . .
C40 C 1.0397(11) 0.1567(7) 0.0470(6) 0.043(2) Uani 1 2 i d . . .
H40 H 1.0187 0.1746 -0.0046 0.051 Uiso 1 2 i 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
N14 W1 N7 98.0(3) . . ?
N14 W1 N1 159.4(3) . . ?
N7 W1 N1 61.4(2) . . ?
N14 W1 Cl2 107.4(2) . . ?
N7 W1 Cl2 154.45(18) . . ?
N1 W1 Cl2 93.05(18) . . ?
N14 W1 Cl1 98.1(2) . . ?
N7 W1 Cl1 91.0(2) . . ?
N1 W1 Cl1 84.81(18) . . ?
Cl2 W1 Cl1 87.65(9) . . ?
N14 W1 Cl3 94.0(2) . . ?
N7 W1 Cl3 89.8(2) . . ?
N1 W1 Cl3 84.77(17) . . ?
Cl2 W1 Cl3 86.27(8) . . ?
Cl1 W1 Cl3 167.63(8) . . ?
C6 N1 C2 119.2(7) . . ?
C6 N1 W1 150.8(6) . . ?
C2 N1 W1 90.1(4) . . ?
N1 C2 C3 123.8(7) . . ?
N1 C2 N7 105.9(6) . . ?
C3 C2 N7 130.2(7) . . ?
C2 C3 C4 116.1(8) . . ?
C2 C3 H3 122.0 . . ?
C4 C3 H3 122.0 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.4(8) . . ?
N1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 N7 C2 123.5(6) . . ?
C8 N7 W1 133.8(5) . . ?
C2 N7 W1 102.6(5) . . ?
C13 C8 C9 120.4(8) . . ?
C13 C8 N7 118.9(7) . . ?
C9 C8 N7 120.6(7) . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.7(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.6(9) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.5(8) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 N14 W1 172.7(6) . . ?
N14 C15 C16 119.9(8) . . ?
N14 C15 C20 120.1(8) . . ?
C16 C15 C20 120.0(8) . . ?
C17 C16 C15 120.0(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.0(9) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.8(9) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.5(9) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
N34 W2 N27 99.4(3) . . ?
N34 W2 N21 160.1(3) . . ?
N27 W2 N21 60.9(3) . . ?
N34 W2 Cl5 105.7(2) . . ?
N27 W2 Cl5 154.63(19) . . ?
N21 W2 Cl5 93.82(19) . . ?
N34 W2 Cl6 99.9(2) . . ?
N27 W2 Cl6 91.9(2) . . ?
N21 W2 Cl6 84.39(18) . . ?
Cl5 W2 Cl6 87.69(10) . . ?
N34 W2 Cl4 92.7(2) . . ?
N27 W2 Cl4 88.2(2) . . ?
N21 W2 Cl4 84.42(17) . . ?
Cl5 W2 Cl4 86.70(9) . . ?
Cl6 W2 Cl4 167.11(9) . . ?
C26 N21 C22 120.6(7) . . ?
C26 N21 W2 149.0(6) . . ?
C22 N21 W2 90.2(5) . . ?
N21 C22 C23 122.9(7) . . ?
N21 C22 N27 106.0(6) . . ?
C23 C22 N27 131.0(8) . . ?
C22 C23 C24 116.9(8) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N21 C26 C25 120.0(8) . . ?
N21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 N27 C28 123.2(6) . . ?
C22 N27 W2 102.9(5) . . ?
C28 N27 W2 133.4(5) . . ?
C33 C28 C29 120.4(9) . . ?
C33 C28 N27 120.4(8) . . ?
C29 C28 N27 119.2(8) . . ?
C30 C29 C28 119.3(10) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 120.4(11) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.2(10) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.9(11) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 118.7(10) . . ?
C32 C33 H33 120.7 . . ?
C28 C33 H33 120.7 . . ?
C35 N34 W2 173.0(6) . . ?
N34 C35 C36 120.1(7) . . ?
N34 C35 C40 119.8(8) . . ?
C36 C35 C40 120.1(8) . . ?
C37 C36 C35 119.2(8) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.4(9) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 119.4(8) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.9(8) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 119.0(8) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
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
W1 N14 1.735(6) . ?
W1 N7 1.972(6) . ?
W1 N1 2.296(6) . ?
W1 Cl2 2.352(2) . ?
W1 Cl1 2.365(3) . ?
W1 Cl3 2.370(2) . ?
N1 C6 1.306(10) . ?
N1 C2 1.345(10) . ?
C2 C3 1.377(11) . ?
C2 N7 1.408(9) . ?
C3 C4 1.389(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N7 C8 1.408(10) . ?
C8 C13 1.378(11) . ?
C8 C9 1.388(12) . ?
C9 C10 1.378(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N14 C15 1.377(10) . ?
C15 C16 1.389(12) . ?
C15 C20 1.394(11) . ?
C16 C17 1.363(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
W2 N34 1.732(7) . ?
W2 N27 1.971(6) . ?
W2 N21 2.304(6) . ?
W2 Cl5 2.343(2) . ?
W2 Cl6 2.356(3) . ?
W2 Cl4 2.376(2) . ?
N21 C26 1.330(10) . ?
N21 C22 1.331(11) . ?
C22 C23 1.382(11) . ?
C22 N27 1.406(10) . ?
C23 C24 1.383(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N27 C28 1.409(10) . ?
C28 C33 1.387(13) . ?
C28 C29 1.397(13) . ?
C29 C30 1.391(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(14) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
N34 C35 1.379(10) . ?
C35 C36 1.394(12) . ?
C35 C40 1.417(11) . ?
C36 C37 1.360(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(12) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
