#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001942.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_7001942
loop_
_publ_author_name
'Lorber, Christian'
'Vendier, Laure'
_publ_section_title
;
 Synthesis and structure of early transition metal NHC complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6972
_journal_paper_doi               10.1039/b905056f
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H39 Cl2 N5 V'
_chemical_formula_sum            'C36 H39 Cl2 N5 V'
_chemical_formula_weight         663.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.448(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5667(9)
_cell_length_b                   17.0017(10)
_cell_length_c                   17.8222(12)
_cell_measurement_reflns_used    3590
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.25
_cell_measurement_wavelength     0.71073
_cell_volume                     3394.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_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  0.0762
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29733
_diffrn_reflns_theta_full        24.54
_diffrn_reflns_theta_max         24.54
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+0.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3689
_reflns_number_total             5665
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b905056f.txt
_cod_data_source_block           7
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001942
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
V1 V -0.20242(4) 1.20427(3) -0.14143(3) 0.02184(14) Uani 1 1 d . . .
Cl2 Cl -0.35591(7) 1.23109(4) -0.26346(4) 0.03107(19) Uani 1 1 d . . .
Cl1 Cl -0.05670(7) 1.17869(4) -0.01457(4) 0.03075(19) Uani 1 1 d . . .
N1 N -0.3953(2) 1.25157(12) -0.04106(13) 0.0293(6) Uani 1 1 d . . .
N3 N -0.1621(2) 1.33394(13) -0.12970(13) 0.0270(6) Uani 1 1 d . . .
N2 N -0.3825(2) 1.12723(13) -0.04374(12) 0.0255(6) Uani 1 1 d . . .
N4 N -0.0525(2) 1.20983(12) -0.20150(12) 0.0234(5) Uani 1 1 d . . .
N5 N -0.1900(2) 1.07790(12) -0.17642(13) 0.0231(5) Uani 1 1 d . . .
C9 C -0.3018(3) 0.80579(17) -0.1080(2) 0.0597(11) Uani 1 1 d . . .
H9A H -0.242 0.8037 -0.1384 0.09 Uiso 1 1 calc R . .
H9B H -0.3763 0.7819 -0.1377 0.09 Uiso 1 1 calc R . .
H9C H -0.2724 0.7769 -0.0594 0.09 Uiso 1 1 calc R . .
C23 C -0.0152(3) 1.4334(2) -0.0832(2) 0.0548(10) Uani 1 1 d . . .
H23 H 0.0577 1.4479 -0.0479 0.066 Uiso 1 1 calc R . .
C24 C -0.0777(3) 1.4869(2) -0.1348(2) 0.0538(10) Uani 1 1 d . . .
H24 H -0.0487 1.5389 -0.1371 0.065 Uiso 1 1 calc R . .
C18 C -0.4113(3) 1.58456(17) -0.08454(19) 0.0519(10) Uani 1 1 d . . .
H18A H -0.3402 1.603 -0.0999 0.078 Uiso 1 1 calc R . .
H18B H -0.4141 1.609 -0.0352 0.078 Uiso 1 1 calc R . .
H18C H -0.4829 1.599 -0.1245 0.078 Uiso 1 1 calc R . .
C2 C -0.4617(3) 1.22222(18) 0.00737(19) 0.0488(10) Uani 1 1 d . . .
H2 H -0.505 1.2519 0.0364 0.059 Uiso 1 1 calc R . .
C6 C -0.2260(3) 1.03638(18) 0.07439(18) 0.0472(9) Uani 1 1 d . . .
H6A H -0.2845 1.0411 0.1055 0.071 Uiso 1 1 calc R . .
H6B H -0.1943 1.0885 0.0672 0.071 Uiso 1 1 calc R . .
H6C H -0.1606 1.002 0.1011 0.071 Uiso 1 1 calc R . .
C28 C 0.1414(3) 1.16615(19) -0.2072(2) 0.0468(9) Uani 1 1 d . . .
H28 H 0.2134 1.14 -0.1824 0.056 Uiso 1 1 calc R . .
C25 C -0.1821(3) 1.46361(18) -0.1826(2) 0.0462(9) Uani 1 1 d . . .
H25 H -0.2278 1.4997 -0.2188 0.055 Uiso 1 1 calc R . .
C3 C -0.4532(3) 1.14453(18) 0.00527(19) 0.0446(9) Uani 1 1 d . . .
H3 H -0.4893 1.1078 0.0326 0.054 Uiso 1 1 calc R . .
C15 C -0.5769(3) 1.31428(17) -0.16502(18) 0.0425(9) Uani 1 1 d . . .
H15A H -0.6352 1.3468 -0.2013 0.064 Uiso 1 1 calc R . .
H15B H -0.6178 1.2837 -0.1327 0.064 Uiso 1 1 calc R . .
H15C H -0.538 1.2784 -0.1941 0.064 Uiso 1 1 calc R . .
C21 C -0.2180(3) 1.34523(18) 0.05986(17) 0.0426(9) Uani 1 1 d . . .
H21A H -0.1604 1.3855 0.0845 0.064 Uiso 1 1 calc R . .
H21B H -0.1764 1.3032 0.0395 0.064 Uiso 1 1 calc R . .
H21C H -0.257 1.3233 0.0981 0.064 Uiso 1 1 calc R . .
C29 C 0.1271(3) 1.19749(18) -0.27933(19) 0.0417(9) Uani 1 1 d . . .
H29 H 0.1882 1.1927 -0.3062 0.05 Uiso 1 1 calc R . .
C12 C -0.5105(3) 1.06286(17) -0.18841(17) 0.0392(8) Uani 1 1 d . . .
H12A H -0.5528 1.029 -0.2309 0.059 Uiso 1 1 calc R . .
H12B H -0.4679 1.1042 -0.2089 0.059 Uiso 1 1 calc R . .
H12C H -0.5681 1.087 -0.1633 0.059 Uiso 1 1 calc R . .
C30 C 0.0235(3) 1.23570(18) -0.31195(17) 0.0374(8) Uani 1 1 d . . .
H30 H 0.0113 1.2584 -0.362 0.045 Uiso 1 1 calc R . .
C22 C -0.0590(3) 1.35837(18) -0.08285(18) 0.0385(8) Uani 1 1 d . . .
H22 H -0.0134 1.3216 -0.0473 0.046 Uiso 1 1 calc R . .
C27 C 0.0504(3) 1.17295(18) -0.17089(18) 0.0376(8) Uani 1 1 d . . .
H27 H 0.0611 1.1501 -0.121 0.045 Uiso 1 1 calc R . .
C7 C -0.2676(3) 0.92417(18) -0.02062(19) 0.0376(8) Uani 1 1 d . . .
H7 H -0.2145 0.8929 0.0169 0.045 Uiso 1 1 calc R . .
C34 C -0.1269(3) 0.93594(17) -0.23290(19) 0.0368(8) Uani 1 1 d . . .
H34 H -0.104 0.888 -0.2525 0.044 Uiso 1 1 calc R . .
C8 C -0.3245(3) 0.89061(17) -0.0903(2) 0.0362(8) Uani 1 1 d . . .
C33 C -0.1956(3) 0.98956(17) -0.28152(17) 0.0351(8) Uani 1 1 d . . .
H33 H -0.2219 0.979 -0.3354 0.042 Uiso 1 1 calc R . .
C26 C -0.2226(3) 1.38816(17) -0.17893(17) 0.0343(8) Uani 1 1 d . . .
H26 H -0.2967 1.3736 -0.2128 0.041 Uiso 1 1 calc R . .
C16 C -0.4874(3) 1.44740(17) -0.12301(17) 0.0348(8) Uani 1 1 d . . .
H16 H -0.5477 1.4701 -0.1634 0.042 Uiso 1 1 calc R . .
C35 C -0.0919(3) 0.95279(17) -0.15556(18) 0.0337(8) Uani 1 1 d . . .
H35 H -0.0464 0.9159 -0.1201 0.04 Uiso 1 1 calc R . .
C17 C -0.4059(3) 1.49629(16) -0.07527(17) 0.0335(8) Uani 1 1 d . . .
C10 C -0.4031(3) 0.93620(17) -0.14362(18) 0.0336(8) Uani 1 1 d . . .
H10 H -0.4452 0.9131 -0.1911 0.04 Uiso 1 1 calc R . .
C19 C -0.3182(3) 1.46181(16) -0.01707(16) 0.0323(8) Uani 1 1 d . . .
H19 H -0.2612 1.4948 0.0161 0.039 Uiso 1 1 calc R . .
C14 C -0.4846(3) 1.36638(17) -0.11423(17) 0.0315(7) Uani 1 1 d . . .
C5 C -0.2851(3) 1.00186(17) -0.00312(17) 0.0304(7) Uani 1 1 d . . .
C20 C -0.3104(3) 1.38147(17) -0.00537(16) 0.0299(7) Uani 1 1 d . . .
C31 C -0.0645(3) 1.24139(16) -0.27166(15) 0.0297(7) Uani 1 1 d . . .
H31 H -0.136 1.2688 -0.2949 0.036 Uiso 1 1 calc R . .
C13 C -0.3941(3) 1.33493(16) -0.05563(16) 0.0284(7) Uani 1 1 d . . .
C32 C -0.2261(3) 1.05875(16) -0.25167(16) 0.0292(7) Uani 1 1 d . . .
H32 H -0.2752 1.0949 -0.286 0.035 Uiso 1 1 calc R . .
C36 C -0.1236(3) 1.02417(16) -0.12968(17) 0.0286(7) Uani 1 1 d . . .
H36 H -0.097 1.0358 -0.076 0.034 Uiso 1 1 calc R . .
C11 C -0.4226(2) 1.01440(16) -0.13014(16) 0.0264(7) Uani 1 1 d . . .
C1 C -0.3428(2) 1.19352(15) -0.07391(15) 0.0226(7) Uani 1 1 d . . .
C4 C -0.3601(2) 1.04651(15) -0.06005(16) 0.0228(7) 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 0 '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'
V V 0.3005 0.5294 '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
N5 V1 N3 159.01(8) . . ?
N5 V1 N4 78.40(8) . . ?
N3 V1 N4 80.63(8) . . ?
N5 V1 C1 100.05(9) . . ?
N3 V1 C1 100.93(9) . . ?
N4 V1 C1 175.59(9) . . ?
N5 V1 Cl2 90.79(6) . . ?
N3 V1 Cl2 89.29(6) . . ?
N4 V1 Cl2 92.46(6) . . ?
C1 V1 Cl2 91.69(7) . . ?
N5 V1 Cl1 90.53(6) . . ?
N3 V1 Cl1 90.52(6) . . ?
N4 V1 Cl1 90.69(6) . . ?
C1 V1 Cl1 85.19(7) . . ?
Cl2 V1 Cl1 176.78(3) . . ?
C1 N1 C2 112.5(2) . . ?
C1 N1 C13 127.5(2) . . ?
C2 N1 C13 119.9(2) . . ?
C22 N3 C26 115.6(3) . . ?
C22 N3 V1 119.51(19) . . ?
C26 N3 V1 123.3(2) . . ?
C3 N2 C1 112.6(2) . . ?
C3 N2 C4 120.0(2) . . ?
C1 N2 C4 127.4(2) . . ?
C27 N4 C31 116.4(2) . . ?
C27 N4 V1 119.91(18) . . ?
C31 N4 V1 123.29(19) . . ?
C36 N5 C32 116.3(2) . . ?
C36 N5 V1 122.96(19) . . ?
C32 N5 V1 118.89(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 H24 121 . . ?
C23 C24 H24 121 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C29 C28 118.4(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N3 C22 C23 123.9(3) . . ?
N3 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
N4 C27 C28 123.9(3) . . ?
N4 C27 H27 118 . . ?
C28 C27 H27 118 . . ?
C8 C7 C5 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C5 C7 H7 118.8 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C7 C8 C10 118.3(3) . . ?
C7 C8 C9 121.0(3) . . ?
C10 C8 C9 120.7(3) . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N3 C26 C25 123.0(3) . . ?
N3 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C17 C16 C14 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C14 C16 H16 118.8 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C16 C17 C19 117.8(3) . . ?
C16 C17 C18 121.9(3) . . ?
C19 C17 C18 120.3(3) . . ?
C8 C10 C11 122.0(3) . . ?
C8 C10 H10 119 . . ?
C11 C10 H10 119 . . ?
C20 C19 C17 122.6(3) . . ?
C20 C19 H19 118.7 . . ?
C17 C19 H19 118.7 . . ?
C16 C14 C13 117.4(3) . . ?
C16 C14 C15 121.6(3) . . ?
C13 C14 C15 121.0(3) . . ?
C7 C5 C4 117.3(3) . . ?
C7 C5 C6 121.5(3) . . ?
C4 C5 C6 121.2(3) . . ?
C19 C20 C13 117.2(3) . . ?
C19 C20 C21 122.0(3) . . ?
C13 C20 C21 120.8(3) . . ?
N4 C31 C30 122.6(3) . . ?
N4 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C14 C13 C20 122.6(3) . . ?
C14 C13 N1 118.3(3) . . ?
C20 C13 N1 118.7(3) . . ?
N5 C32 C33 123.3(3) . . ?
N5 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
N5 C36 C35 123.4(3) . . ?
N5 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C10 C11 C4 117.7(3) . . ?
C10 C11 C12 121.3(3) . . ?
C4 C11 C12 121.1(3) . . ?
N1 C1 N2 101.4(2) . . ?
N1 C1 V1 128.79(19) . . ?
N2 C1 V1 128.98(19) . . ?
C5 C4 C11 122.2(3) . . ?
C5 C4 N2 119.1(3) . . ?
C11 C4 N2 118.5(2) . . ?
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
V1 N5 2.252(2) . ?
V1 N3 2.252(2) . ?
V1 N4 2.255(2) . ?
V1 C1 2.257(3) . ?
V1 Cl2 2.4826(9) . ?
V1 Cl1 2.4980(9) . ?
N1 C1 1.365(3) . ?
N1 C2 1.384(3) . ?
N1 C13 1.442(3) . ?
N3 C22 1.340(4) . ?
N3 C26 1.343(4) . ?
N2 C3 1.369(3) . ?
N2 C1 1.376(3) . ?
N2 C4 1.440(3) . ?
N4 C27 1.335(4) . ?
N4 C31 1.336(3) . ?
N5 C36 1.341(3) . ?
N5 C32 1.341(3) . ?
C9 C8 1.513(4) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C23 C24 1.366(5) . ?
C23 C22 1.373(4) . ?
C23 H23 0.95 . ?
C24 C25 1.351(5) . ?
C24 H24 0.95 . ?
C18 C17 1.509(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C2 C3 1.326(4) . ?
C2 H2 0.95 . ?
C6 C5 1.500(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C28 C29 1.363(4) . ?
C28 C27 1.371(4) . ?
C28 H28 0.95 . ?
C25 C26 1.372(4) . ?
C25 H25 0.95 . ?
C3 H3 0.95 . ?
C15 C14 1.504(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C21 C20 1.501(4) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C29 C30 1.360(4) . ?
C29 H29 0.95 . ?
C12 C11 1.505(4) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C30 C31 1.387(4) . ?
C30 H30 0.95 . ?
C22 H22 0.95 . ?
C27 H27 0.95 . ?
C7 C8 1.376(4) . ?
C7 C5 1.384(4) . ?
C7 H7 0.95 . ?
C34 C35 1.366(4) . ?
C34 C33 1.367(4) . ?
C34 H34 0.95 . ?
C8 C10 1.378(4) . ?
C33 C32 1.373(4) . ?
C33 H33 0.95 . ?
C26 H26 0.95 . ?
C16 C17 1.379(4) . ?
C16 C14 1.386(4) . ?
C16 H16 0.95 . ?
C35 C36 1.380(4) . ?
C35 H35 0.95 . ?
C17 C19 1.387(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.95 . ?
C19 C20 1.381(4) . ?
C19 H19 0.95 . ?
C14 C13 1.388(4) . ?
C5 C4 1.385(4) . ?
C20 C13 1.391(4) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C36 H36 0.95 . ?
C11 C4 1.389(4) . ?
