#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/55/4315536.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_4315536
loop_
_publ_author_name
'Ian A. Tonks'
'John E. Bercaw'
_publ_section_title
;
 (dme)MCl3(NNPh2) (dme = dimethoxyethane; M = Nb, Ta): A Versatile Synthon
 for [Ta=NNPh2] Hydrazido(2-) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4648
_journal_page_last               4656
_journal_paper_doi               10.1021/ic1004193
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C23 H39 Cl N5 Si2 Ta'
_chemical_formula_sum            'C23 H39 Cl N5 Si2 Ta'
_chemical_formula_weight         658.17
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.622(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1052(6)
_cell_length_b                   12.9574(6)
_cell_length_c                   16.9529(8)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.07
_cell_measurement_theta_min      2.51
_cell_volume                     2878.6(2)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 21 settings'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            201289
_diffrn_reflns_theta_full        43.76
_diffrn_reflns_theta_max         43.76
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    4.014
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/v, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.170
_refine_diff_density_min         -2.602
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.205
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     445
_refine_ls_number_reflns         21919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.205
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                17487
_reflns_number_total             21919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1004193_si_002_6.cif
_cod_data_source_block           complex10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4315536
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
Ta1 Ta 0.857224(4) 0.189347(3) 0.827763(3) 0.01234(1) Uani 1 1 d . . .
Cl1 Cl 0.78564(3) 0.22823(3) 0.70289(2) 0.02188(6) Uani 1 1 d . . .
Si1 Si 1.02537(3) -0.01021(3) 0.81940(2) 0.01778(7) Uani 1 1 d . . .
Si2 Si 0.80517(4) 0.39869(3) 0.94524(3) 0.02517(9) Uani 1 1 d . . .
N1 N 0.90580(9) 0.04331(8) 0.84150(7) 0.01670(19) Uani 1 1 d . . .
N2 N 0.70516(8) 0.09464(8) 0.85095(7) 0.01661(19) Uani 1 1 d . . .
N3 N 0.78963(9) 0.27008(9) 0.91450(7) 0.0187(2) Uani 1 1 d . . .
N4 N 0.97711(8) 0.25477(8) 0.81827(6) 0.01515(18) Uani 1 1 d . . .
N5 N 1.06763(9) 0.30454(8) 0.80759(7) 0.01628(19) Uani 1 1 d . . .
C1 C 0.83522(11) -0.03624(10) 0.87164(11) 0.0232(3) Uani 1 1 d . . .
C2 C 0.74189(11) 0.01328(11) 0.90607(9) 0.0210(3) Uani 1 1 d . . .
C3 C 0.63526(12) 0.16598(11) 0.89158(10) 0.0229(3) Uani 1 1 d . . .
C4 C 0.69525(12) 0.22871(12) 0.95119(10) 0.0246(3) Uani 1 1 d . . .
C5 C 0.65284(13) 0.04624(13) 0.78299(10) 0.0254(3) Uani 1 1 d . . .
C6 C 1.00457(15) -0.14593(13) 0.78419(13) 0.0317(4) Uani 1 1 d . . .
C7 C 1.10665(13) -0.01645(14) 0.90985(11) 0.0275(3) Uani 1 1 d . . .
C8 C 1.09092(13) 0.05896(13) 0.73833(10) 0.0254(3) Uani 1 1 d . . .
C9 C 0.68997(16) 0.47181(15) 0.90807(15) 0.0389(4) Uani 1 1 d . . .
C10 C 0.80885(19) 0.40763(17) 1.05475(11) 0.0427(5) Uani 1 1 d . . .
C11 C 0.92133(13) 0.46198(11) 0.90699(10) 0.0242(3) Uani 1 1 d . . .
C12 C 1.14415(10) 0.29509(9) 0.86521(8) 0.0162(2) Uani 1 1 d . . .
C13 C 1.11945(12) 0.27184(11) 0.94326(8) 0.0212(3) Uani 1 1 d . . .
C14 C 1.19607(13) 0.26337(11) 1.00008(9) 0.0261(3) Uani 1 1 d . . .
C15 C 1.29797(14) 0.27502(12) 0.98034(10) 0.0287(3) Uani 1 1 d . . .
C16 C 1.32272(13) 0.29634(12) 0.90278(11) 0.0269(3) Uani 1 1 d . . .
C17 C 1.24727(11) 0.30600(10) 0.84519(9) 0.0206(2) Uani 1 1 d . . .
C18 C 1.07746(10) 0.36386(9) 0.73800(8) 0.0154(2) Uani 1 1 d . . .
C19 C 1.03354(11) 0.32908(10) 0.66768(8) 0.0187(2) Uani 1 1 d . . .
C20 C 1.04152(12) 0.38837(12) 0.59970(9) 0.0228(3) Uani 1 1 d . . .
C21 C 1.09287(12) 0.48178(12) 0.60084(10) 0.0258(3) Uani 1 1 d . . .
C22 C 1.13549(11) 0.51677(11) 0.67095(10) 0.0242(3) Uani 1 1 d . . .
C23 C 1.12774(11) 0.45903(10) 0.73975(9) 0.0199(2) Uani 1 1 d . . .
H1A H 0.865(2) -0.0784(18) 0.9163(16) 0.055(7) Uiso 1 1 d . . .
H1B H 0.8153(13) -0.0740(12) 0.8272(10) 0.014(4) Uiso 1 1 d . . .
H2A H 0.6884(15) -0.0353(14) 0.9172(11) 0.024(5) Uiso 1 1 d . . .
H2B H 0.7571(14) 0.0455(13) 0.9534(11) 0.020(4) Uiso 1 1 d . . .
H3A H 0.5776(15) 0.1287(14) 0.9202(11) 0.025(5) Uiso 1 1 d . . .
H3B H 0.6087(15) 0.2073(13) 0.8488(12) 0.022(5) Uiso 1 1 d . . .
H4A H 0.6485(15) 0.2858(14) 0.9686(12) 0.023(5) Uiso 1 1 d . . .
H4B H 0.718(2) 0.1867(15) 0.9983(16) 0.045(7) Uiso 1 1 d . . .
H5A H 0.5979(16) -0.0002(14) 0.8012(12) 0.029(5) Uiso 1 1 d . . .
H5B H 0.7000(14) 0.0039(13) 0.7523(11) 0.019(4) Uiso 1 1 d . . .
H5C H 0.6296(15) 0.0994(14) 0.7490(12) 0.028(5) Uiso 1 1 d . . .
H6A H 0.975(2) -0.1883(16) 0.8278(16) 0.048(7) Uiso 1 1 d . . .
H6B H 1.0635(19) -0.1698(16) 0.7704(14) 0.037(6) Uiso 1 1 d . . .
H6C H 0.9638(19) -0.1423(17) 0.7380(15) 0.045(6) Uiso 1 1 d . . .
H7A H 1.1164(19) 0.0433(19) 0.9304(15) 0.048(7) Uiso 1 1 d . . .
H7B H 1.1668(19) -0.0593(18) 0.9002(14) 0.049(6) Uiso 1 1 d . . .
H7C H 1.0687(18) -0.0533(17) 0.9517(14) 0.041(6) Uiso 1 1 d . . .
H8A H 1.0448(17) 0.0717(16) 0.6939(13) 0.039(6) Uiso 1 1 d . . .
H8B H 1.1478(16) 0.0160(14) 0.7199(12) 0.028(5) Uiso 1 1 d . . .
H8C H 1.1142(16) 0.1215(16) 0.7526(13) 0.032(5) Uiso 1 1 d . . .
H9A H 0.680(2) 0.447(2) 0.8469(17) 0.065(8) Uiso 1 1 d . . .
H9B H 0.703(3) 0.549(3) 0.913(2) 0.099(11) Uiso 1 1 d . . .
H9C H 0.631(2) 0.452(2) 0.9430(18) 0.076(9) Uiso 1 1 d . . .
H10A H 0.743(2) 0.371(2) 1.0823(17) 0.073(8) Uiso 1 1 d . . .
H10B H 0.813(3) 0.493(2) 1.0699(19) 0.090(10) Uiso 1 1 d . . .
H10C H 0.8751(16) 0.3597(14) 1.0732(12) 0.026(5) Uiso 1 1 d . . .
H11A H 0.9821(16) 0.4359(14) 0.9287(11) 0.025(5) Uiso 1 1 d . . .
H11B H 0.9212(17) 0.5319(17) 0.9226(13) 0.041(6) Uiso 1 1 d . . .
H11C H 0.9280(15) 0.4552(14) 0.8512(12) 0.027(5) Uiso 1 1 d . . .
H13 H 1.0497(16) 0.2651(15) 0.9549(12) 0.031(5) Uiso 1 1 d . . .
H14 H 1.1790(15) 0.2484(15) 1.0544(13) 0.031(5) Uiso 1 1 d . . .
H15 H 1.3491(15) 0.2683(14) 1.0188(12) 0.028(5) Uiso 1 1 d . . .
H16 H 1.3912(17) 0.3030(13) 0.8859(12) 0.026(5) Uiso 1 1 d . . .
H17 H 1.2671(15) 0.3154(12) 0.7903(13) 0.023(5) Uiso 1 1 d . . .
H19 H 0.9948(15) 0.2653(14) 0.6674(11) 0.025(5) Uiso 1 1 d . . .
H20 H 1.0090(15) 0.3620(14) 0.5511(12) 0.025(5) Uiso 1 1 d . . .
H21 H 1.0964(15) 0.5225(14) 0.5553(12) 0.030(5) Uiso 1 1 d . . .
H22 H 1.1685(14) 0.5813(14) 0.6746(11) 0.021(4) Uiso 1 1 d . . .
H23 H 1.1531(14) 0.4815(13) 0.7876(11) 0.021(4) 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'
Si Si 0.0817 0.0704 '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'
Ta Ta -0.7052 6.5227 '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
N4 Ta1 N1 100.29(5) . . yes
N4 Ta1 N3 102.26(5) . . yes
N1 Ta1 N3 123.03(5) . . yes
N4 Ta1 Cl1 99.13(4) . . yes
N1 Ta1 Cl1 115.29(3) . . yes
N3 Ta1 Cl1 111.69(4) . . yes
N4 Ta1 N2 174.57(4) . . yes
N1 Ta1 N2 76.10(4) . . yes
N3 Ta1 N2 76.79(4) . . yes
Cl1 Ta1 N2 86.14(3) . . yes
N1 Si1 C7 110.21(7) . . ?
N1 Si1 C8 112.80(6) . . ?
C7 Si1 C8 111.44(8) . . ?
N1 Si1 C6 108.11(7) . . ?
C7 Si1 C6 107.56(9) . . ?
C8 Si1 C6 106.46(9) . . ?
N3 Si2 C11 114.14(7) . . ?
N3 Si2 C10 110.90(8) . . ?
C11 Si2 C10 108.01(9) . . ?
N3 Si2 C9 106.72(8) . . ?
C11 Si2 C9 108.58(9) . . ?
C10 Si2 C9 108.32(11) . . ?
C1 N1 Si1 111.15(8) . . ?
C1 N1 Ta1 119.84(9) . . ?
Si1 N1 Ta1 128.98(6) . . ?
C5 N2 C3 110.19(12) . . ?
C5 N2 C2 109.54(11) . . ?
C3 N2 C2 110.44(12) . . ?
C5 N2 Ta1 118.30(9) . . ?
C3 N2 Ta1 106.22(8) . . ?
C2 N2 Ta1 101.76(8) . . ?
C4 N3 Si2 108.14(9) . . ?
C4 N3 Ta1 119.39(9) . . ?
Si2 N3 Ta1 131.11(6) . . ?
N5 N4 Ta1 177.51(9) . . ?
N4 N5 C12 118.96(10) . . ?
N4 N5 C18 117.04(11) . . ?
C12 N5 C18 123.99(11) . . ?
N1 C1 C2 110.53(11) . . ?
N1 C1 H1A 113.8(14) . . ?
C2 C1 H1A 104.2(14) . . ?
N1 C1 H1B 104.9(10) . . ?
C2 C1 H1B 108.4(11) . . ?
H1A C1 H1B 115.1(17) . . ?
N2 C2 C1 108.54(12) . . ?
N2 C2 H2A 110.8(12) . . ?
C1 C2 H2A 113.2(11) . . ?
N2 C2 H2B 106.9(11) . . ?
C1 C2 H2B 111.2(11) . . ?
H2A C2 H2B 106.0(15) . . ?
N2 C3 C4 109.13(12) . . ?
N2 C3 H3A 112.9(10) . . ?
C4 C3 H3A 108.6(11) . . ?
N2 C3 H3B 102.6(11) . . ?
C4 C3 H3B 112.7(11) . . ?
H3A C3 H3B 110.9(16) . . ?
N3 C4 C3 110.03(13) . . ?
N3 C4 H4A 111.6(10) . . ?
C3 C4 H4A 106.1(12) . . ?
N3 C4 H4B 106.4(14) . . ?
C3 C4 H4B 112.8(13) . . ?
H4A C4 H4B 110.0(18) . . ?
N2 C5 H5A 110.4(12) . . ?
N2 C5 H5B 111.2(11) . . ?
H5A C5 H5B 106.9(14) . . ?
N2 C5 H5C 108.1(12) . . ?
H5A C5 H5C 113.7(17) . . ?
H5B C5 H5C 106.5(16) . . ?
Si1 C6 H6A 109.6(13) . . ?
Si1 C6 H6B 107.0(14) . . ?
H6A C6 H6B 111(2) . . ?
Si1 C6 H6C 107.2(14) . . ?
H6A C6 H6C 115(2) . . ?
H6B C6 H6C 107(2) . . ?
Si1 C7 H7A 112.2(17) . . ?
Si1 C7 H7B 110.0(15) . . ?
H7A C7 H7B 118(2) . . ?
Si1 C7 H7C 108.8(14) . . ?
H7A C7 H7C 103(2) . . ?
H7B C7 H7C 104.9(19) . . ?
Si1 C8 H8A 111.4(13) . . ?
Si1 C8 H8B 108.6(11) . . ?
H8A C8 H8B 108.4(17) . . ?
Si1 C8 H8C 113.2(13) . . ?
H8A C8 H8C 105.1(18) . . ?
H8B C8 H8C 109.9(18) . . ?
Si2 C9 H9A 105.0(14) . . ?
Si2 C9 H9B 110(2) . . ?
H9A C9 H9B 112(2) . . ?
Si2 C9 H9C 106.6(17) . . ?
H9A C9 H9C 113(2) . . ?
H9B C9 H9C 110(3) . . ?
Si2 C10 H10A 112.6(16) . . ?
Si2 C10 H10B 106.6(17) . . ?
H10A C10 H10B 111(2) . . ?
Si2 C10 H10C 105.0(10) . . ?
H10A C10 H10C 104.9(18) . . ?
H10B C10 H10C 116(2) . . ?
Si2 C11 H11A 113.7(11) . . ?
Si2 C11 H11B 108.8(13) . . ?
H11A C11 H11B 103.9(18) . . ?
Si2 C11 H11C 113.0(12) . . ?
H11A C11 H11C 105.6(16) . . ?
H11B C11 H11C 111.4(17) . . ?
N5 C12 C13 120.56(13) . . ?
N5 C12 C17 120.49(12) . . ?
C13 C12 C17 118.92(13) . . ?
C14 C13 C12 120.04(15) . . ?
C14 C13 H13 122.9(13) . . ?
C12 C13 H13 117.0(13) . . ?
C15 C14 C13 120.96(15) . . ?
C15 C14 H14 118.9(12) . . ?
C13 C14 H14 120.1(12) . . ?
C14 C15 C16 119.08(15) . . ?
C14 C15 H15 120.4(12) . . ?
C16 C15 H15 120.5(12) . . ?
C17 C16 C15 120.88(16) . . ?
C17 C16 H16 116.7(13) . . ?
C15 C16 H16 122.4(13) . . ?
C16 C17 C12 120.08(14) . . ?
C16 C17 H17 119.1(12) . . ?
C12 C17 H17 120.6(12) . . ?
C19 C18 C23 119.58(12) . . ?
C19 C18 N5 119.82(11) . . ?
C23 C18 N5 120.56(12) . . ?
C20 C19 C18 119.78(13) . . ?
C20 C19 H19 120.7(12) . . ?
C18 C19 H19 119.4(12) . . ?
C21 C20 C19 120.82(15) . . ?
C21 C20 H20 121.4(11) . . ?
C19 C20 H20 117.8(11) . . ?
C22 C21 C20 119.32(13) . . ?
C22 C21 H21 120.0(12) . . ?
C20 C21 H21 120.6(12) . . ?
C21 C22 C23 120.78(14) . . ?
C21 C22 H22 121.8(11) . . ?
C23 C22 H22 117.3(11) . . ?
C22 C23 C18 119.70(14) . . ?
C22 C23 H23 122.7(11) . . ?
C18 C23 H23 117.6(11) . . ?
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
Ta1 N4 1.7940(11) . yes
Ta1 N1 2.0092(10) . yes
Ta1 N3 2.0173(11) . yes
Ta1 Cl1 2.3606(3) . yes
Ta1 N2 2.3767(11) . yes
Si1 N1 1.7576(12) . ?
Si1 C7 1.8593(17) . ?
Si1 C8 1.8590(16) . ?
Si1 C6 1.8761(17) . ?
Si2 N3 1.7572(12) . ?
Si2 C11 1.8526(16) . ?
Si2 C10 1.860(2) . ?
Si2 C9 1.885(2) . ?
N1 C1 1.4797(17) . ?
N2 C5 1.4743(18) . ?
N2 C3 1.4770(19) . ?
N2 C2 1.4854(18) . ?
N3 C4 1.4902(19) . ?
N4 N5 1.3641(15) . ?
N5 C12 1.3976(17) . ?
N5 C18 1.4150(16) . ?
C1 C2 1.505(2) . ?
C1 H1A 1.01(3) . ?
C1 H1B 0.933(18) . ?
C2 H2A 0.962(19) . ?
C2 H2B 0.924(19) . ?
C3 C4 1.511(2) . ?
C3 H3A 1.023(19) . ?
C3 H3B 0.96(2) . ?
C4 H4A 1.007(19) . ?
C4 H4B 1.01(3) . ?
C5 H5A 0.99(2) . ?
C5 H5B 0.981(18) . ?
C5 H5C 0.95(2) . ?
C6 H6A 1.00(3) . ?
C6 H6B 0.87(2) . ?
C6 H6C 0.95(3) . ?
C7 H7A 0.86(3) . ?
C7 H7B 0.98(2) . ?
C7 H7C 0.99(2) . ?
C8 H8A 0.97(2) . ?
C8 H8B 0.98(2) . ?
C8 H8C 0.90(2) . ?
C9 H9A 1.09(3) . ?
C9 H9B 1.02(4) . ?
C9 H9C 1.01(3) . ?
C10 H10A 1.10(3) . ?
C10 H10B 1.14(3) . ?
C10 H10C 1.11(2) . ?
C11 H11A 0.94(2) . ?
C11 H11B 0.94(2) . ?
C11 H11C 0.96(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.404(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.94(2) . ?
C14 C15 1.389(3) . ?
C14 H14 0.97(2) . ?
C15 C16 1.386(3) . ?
C15 H15 0.93(2) . ?
C16 C17 1.388(2) . ?
C16 H16 0.95(2) . ?
C17 H17 0.98(2) . ?
C18 C19 1.3932(19) . ?
C18 C23 1.3983(18) . ?
C19 C20 1.390(2) . ?
C19 H19 0.970(19) . ?
C20 C21 1.385(2) . ?
C20 H20 0.98(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.94(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.943(18) . ?
C23 H23 0.92(2) . ?
