#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001482.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_7001482
loop_
_publ_author_name
'Neshat, Abdollah'
'Seambos, Cheryl L.'
'Beck, John F.'
'Schmidt, Joseph A. R.'
_publ_section_title
;
 Mono-anionic acetophenone imine ligands: synthesis, ortho-lithiation
 and first examples of group (v) metal complexes
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4987
_journal_page_last               5000
_journal_paper_doi               10.1039/b903836a
_journal_year                    2009
_chemical_formula_sum            'C46 H49 Cl N3 Nb O4'
_chemical_formula_weight         836.24
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4669(6)
_cell_length_b                   12.2295(5)
_cell_length_c                   25.2702(11)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.26
_cell_volume                     4101.4(3)
_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      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45419
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.569
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0361
_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)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                7393
_reflns_number_total             10183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903836a.txt
_cod_data_source_block           (3)2Nb(N-2,6-iPr2C6H3)Cl_(17)
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001482
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
Nb1 Nb 0.698645(14) 0.800808(15) 0.364364(7) 0.01461(6) Uani 1 1 d . . .
Cl1 Cl 0.56537(4) 0.92287(4) 0.37559(2) 0.02340(12) Uani 1 1 d . . .
O1 O 0.83049(13) 0.58593(13) 0.29848(6) 0.0299(4) Uani 1 1 d . . .
O2 O 0.92695(14) 0.43667(14) 0.32950(7) 0.0353(4) Uani 1 1 d . . .
O3 O 0.79779(13) 0.90704(14) 0.25052(6) 0.0319(4) Uani 1 1 d . . .
O4 O 0.79236(15) 0.84870(17) 0.16335(7) 0.0414(5) Uani 1 1 d . . .
N1 N 0.80090(14) 0.89208(14) 0.36608(7) 0.0182(4) Uani 1 1 d . . .
N2 N 0.72385(13) 0.77485(14) 0.45786(7) 0.0171(4) Uani 1 1 d . . .
N3 N 0.56128(14) 0.66627(15) 0.33658(7) 0.0196(4) Uani 1 1 d . . .
C1 C 0.88093(17) 0.96421(18) 0.36236(8) 0.0221(5) Uani 1 1 d . . .
C2 C 0.97296(18) 0.92279(19) 0.35103(8) 0.0239(5) Uani 1 1 d . . .
C3 C 1.04991(19) 0.9964(2) 0.34798(9) 0.0323(6) Uani 1 1 d . . .
H3A H 1.1117 0.9706 0.3415 0.039 Uiso 1 1 calc R . .
C4 C 1.0369(2) 1.1082(2) 0.35437(10) 0.0375(7) Uani 1 1 d . . .
H4A H 1.0891 1.1564 0.3513 0.045 Uiso 1 1 calc R . .
C5 C 0.9471(2) 1.1470(2) 0.36524(11) 0.0372(6) Uani 1 1 d . . .
H5A H 0.9389 1.2219 0.3693 0.045 Uiso 1 1 calc R . .
C6 C 0.8678(2) 1.07729(19) 0.37030(10) 0.0312(6) Uani 1 1 d . . .
C7 C 0.98635(18) 0.8005(2) 0.34396(10) 0.0277(5) Uani 1 1 d . . .
H7A H 0.9189 0.7688 0.3342 0.033 Uiso 1 1 calc R . .
C8 C 1.0448(2) 0.7715(2) 0.29911(11) 0.0406(7) Uani 1 1 d . . .
H8A H 1.0130 0.8051 0.2662 0.061 Uiso 1 1 calc R . .
H8B H 1.0453 0.6936 0.2946 0.061 Uiso 1 1 calc R . .
H8C H 1.1127 0.7976 0.3083 0.061 Uiso 1 1 calc R . .
C9 C 1.0344(2) 0.7488(2) 0.39736(11) 0.0368(6) Uani 1 1 d . . .
H9A H 0.9958 0.7680 0.4246 0.055 Uiso 1 1 calc R . .
H9B H 1.1021 0.7754 0.4074 0.055 Uiso 1 1 calc R . .
H9C H 1.0354 0.6708 0.3936 0.055 Uiso 1 1 calc R . .
C10 C 0.7686(2) 1.1212(2) 0.38240(13) 0.0461(8) Uani 1 1 d . . .
H10A H 0.7305 1.0589 0.3928 0.055 Uiso 1 1 calc R . .
C11 C 0.7086(3) 1.1691(4) 0.33236(16) 0.0897(15) Uani 1 1 d . . .
H11A H 0.6457 1.1964 0.3400 0.135 Uiso 1 1 calc R . .
H11B H 0.6960 1.1137 0.3051 0.135 Uiso 1 1 calc R . .
H11C H 0.7458 1.2280 0.3199 0.135 Uiso 1 1 calc R . .
C12 C 0.7780(3) 1.2040(3) 0.42756(15) 0.0623(9) Uani 1 1 d . . .
H12A H 0.8154 1.1725 0.4597 0.093 Uiso 1 1 calc R . .
H12B H 0.7120 1.2243 0.4337 0.093 Uiso 1 1 calc R . .
H12C H 0.8126 1.2677 0.4179 0.093 Uiso 1 1 calc R . .
C13 C 0.79067(16) 0.64776(16) 0.38590(8) 0.0173(4) Uani 1 1 d . . .
C14 C 0.83318(17) 0.57713(18) 0.35355(9) 0.0208(5) Uani 1 1 d . . .
C15 C 0.89230(18) 0.48741(18) 0.37159(9) 0.0253(5) Uani 1 1 d . . .
C16 C 0.91429(18) 0.45995(19) 0.42455(10) 0.0281(5) Uani 1 1 d . . .
H16A H 0.9542 0.3998 0.4365 0.034 Uiso 1 1 calc R . .
C17 C 0.87333(17) 0.52748(18) 0.45986(9) 0.0239(5) Uani 1 1 d . . .
H17A H 0.8857 0.5119 0.4964 0.029 Uiso 1 1 calc R . .
C18 C 0.81439(16) 0.61763(17) 0.44140(8) 0.0192(4) Uani 1 1 d . . .
C19 C 0.8700(2) 0.4870(2) 0.28254(10) 0.0375(6) Uani 1 1 d . . .
H19A H 0.9131 0.5010 0.2562 0.045 Uiso 1 1 calc R . .
H19B H 0.8157 0.4391 0.2665 0.045 Uiso 1 1 calc R . .
C20 C 0.77680(16) 0.69221(17) 0.47883(8) 0.0193(4) Uani 1 1 d . . .
C21 C 0.8020(2) 0.67530(19) 0.53841(9) 0.0284(5) Uani 1 1 d . . .
H21A H 0.7708 0.7316 0.5564 0.043 Uiso 1 1 calc R . .
H21B H 0.8737 0.6783 0.5495 0.043 Uiso 1 1 calc R . .
H21C H 0.7775 0.6052 0.5474 0.043 Uiso 1 1 calc R . .
C22 C 0.69819(16) 0.85874(17) 0.49398(8) 0.0175(4) Uani 1 1 d . . .
C23 C 0.60432(16) 0.85627(17) 0.51023(8) 0.0189(4) Uani 1 1 d . . .
C24 C 0.58078(18) 0.93981(18) 0.54354(8) 0.0230(5) Uani 1 1 d . . .
H24A H 0.5185 0.9397 0.5548 0.028 Uiso 1 1 calc R . .
C25 C 0.64857(19) 1.02266(19) 0.56007(9) 0.0278(5) Uani 1 1 d . . .
H25A H 0.6313 1.0789 0.5815 0.033 Uiso 1 1 calc R . .
C26 C 0.74169(19) 1.02163(19) 0.54468(9) 0.0276(5) Uani 1 1 d . . .
H26A H 0.7871 1.0775 0.5562 0.033 Uiso 1 1 calc R . .
C27 C 0.76984(17) 0.93891(18) 0.51215(9) 0.0222(5) Uani 1 1 d . . .
C28 C 0.53031(18) 0.76641(19) 0.49346(9) 0.0250(5) Uani 1 1 d . . .
H28A H 0.5580 0.7160 0.4708 0.038 Uiso 1 1 calc R . .
H28B H 0.4690 0.7969 0.4741 0.038 Uiso 1 1 calc R . .
H28C H 0.5164 0.7288 0.5247 0.038 Uiso 1 1 calc R . .
C29 C 0.87583(17) 0.9367(2) 0.49979(9) 0.0291(5) Uani 1 1 d . . .
H29A H 0.8832 0.8752 0.4771 0.044 Uiso 1 1 calc R . .
H29B H 0.9231 0.9305 0.5327 0.044 Uiso 1 1 calc R . .
H29C H 0.8885 1.0030 0.4817 0.044 Uiso 1 1 calc R . .
C30 C 0.68544(17) 0.76600(18) 0.27797(8) 0.0210(5) Uani 1 1 d . . .
C31 C 0.73537(17) 0.81712(18) 0.24166(9) 0.0230(5) Uani 1 1 d . . .
C32 C 0.7325(2) 0.7827(2) 0.18871(9) 0.0314(6) Uani 1 1 d . . .
C33 C 0.6790(2) 0.6938(2) 0.16846(10) 0.0433(7) Uani 1 1 d . . .
H33A H 0.6788 0.6699 0.1335 0.052 Uiso 1 1 calc R . .
C34 C 0.6241(2) 0.6401(2) 0.20277(10) 0.0377(6) Uani 1 1 d . . .
H34A H 0.5854 0.5795 0.1903 0.045 Uiso 1 1 calc R . .
C35 C 0.62600(18) 0.67539(19) 0.25538(9) 0.0250(5) Uani 1 1 d . . .
C36 C 0.8198(2) 0.9376(2) 0.19948(9) 0.0359(6) Uani 1 1 d . . .
H36A H 0.8910 0.9535 0.2022 0.043 Uiso 1 1 calc R . .
H36B H 0.7820 1.0026 0.1865 0.043 Uiso 1 1 calc R . .
C37 C 0.56040(17) 0.62440(19) 0.28939(9) 0.0247(5) Uani 1 1 d . . .
C38 C 0.4939(2) 0.5293(2) 0.26848(11) 0.0398(7) Uani 1 1 d . . .
H38A H 0.4562 0.5061 0.2955 0.060 Uiso 1 1 calc R . .
H38B H 0.5349 0.4699 0.2598 0.060 Uiso 1 1 calc R . .
H38C H 0.4484 0.5513 0.2368 0.060 Uiso 1 1 calc R . .
C39 C 0.48297(17) 0.63566(18) 0.36598(9) 0.0210(5) Uani 1 1 d . . .
C40 C 0.49578(18) 0.54896(19) 0.40287(10) 0.0278(5) Uani 1 1 d . . .
C41 C 0.4193(2) 0.5300(2) 0.43271(10) 0.0352(6) Uani 1 1 d . . .
H41A H 0.4265 0.4733 0.4576 0.042 Uiso 1 1 calc R . .
C42 C 0.3338(2) 0.5930(2) 0.42618(11) 0.0390(7) Uani 1 1 d . . .
H42A H 0.2855 0.5814 0.4479 0.047 Uiso 1 1 calc R . .
C43 C 0.31953(19) 0.6731(2) 0.38767(10) 0.0332(6) Uani 1 1 d . . .
H43A H 0.2601 0.7134 0.3825 0.040 Uiso 1 1 calc R . .
C44 C 0.39263(18) 0.69508(19) 0.35605(9) 0.0259(5) Uani 1 1 d . . .
C45 C 0.5872(2) 0.4761(2) 0.40952(12) 0.0389(6) Uani 1 1 d . . .
H45A H 0.6318 0.5004 0.3860 0.058 Uiso 1 1 calc R . .
H45B H 0.5667 0.4022 0.4007 0.058 Uiso 1 1 calc R . .
H45C H 0.6214 0.4793 0.4461 0.058 Uiso 1 1 calc R . .
C46 C 0.36987(19) 0.7771(2) 0.31108(10) 0.0350(6) Uani 1 1 d . . .
H46A H 0.4271 0.7838 0.2933 0.053 Uiso 1 1 calc R . .
H46B H 0.3553 0.8468 0.3255 0.053 Uiso 1 1 calc R . .
H46C H 0.3126 0.7528 0.2858 0.053 Uiso 1 1 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'
O O 0.0106 0.0060 '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'
Nb Nb -2.0727 0.6215 '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 Nb1 C30 94.47(8) . . ?
N1 Nb1 C13 97.13(8) . . ?
C30 Nb1 C13 91.57(8) . . ?
N1 Nb1 N2 94.68(7) . . ?
C30 Nb1 N2 160.75(7) . . ?
C13 Nb1 N2 70.51(7) . . ?
N1 Nb1 Cl1 101.56(6) . . ?
C30 Nb1 Cl1 107.63(6) . . ?
C13 Nb1 Cl1 151.84(6) . . ?
N2 Nb1 Cl1 87.03(4) . . ?
N1 Nb1 N3 164.61(7) . . ?
C30 Nb1 N3 70.18(7) . . ?
C13 Nb1 N3 82.60(7) . . ?
N2 Nb1 N3 99.67(6) . . ?
Cl1 Nb1 N3 84.78(5) . . ?
C14 O1 C19 105.84(18) . . ?
C15 O2 C19 103.94(18) . . ?
C31 O3 C36 106.13(17) . . ?
C32 O4 C36 104.94(18) . . ?
C1 N1 Nb1 174.83(15) . . ?
C20 N2 C22 117.80(17) . . ?
C20 N2 Nb1 119.43(14) . . ?
C22 N2 Nb1 121.78(13) . . ?
C37 N3 C39 118.64(19) . . ?
C37 N3 Nb1 114.30(15) . . ?
C39 N3 Nb1 127.00(13) . . ?
N1 C1 C6 119.2(2) . . ?
N1 C1 C2 119.8(2) . . ?
C6 C1 C2 121.0(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C7 121.9(2) . . ?
C1 C2 C7 120.1(2) . . ?
C2 C3 C4 121.5(3) . . ?
C5 C4 C3 119.7(2) . . ?
C4 C5 C6 121.6(2) . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C10 121.2(2) . . ?
C1 C6 C10 120.7(2) . . ?
C2 C7 C8 113.7(2) . . ?
C2 C7 C9 110.1(2) . . ?
C8 C7 C9 111.4(2) . . ?
C11 C10 C12 109.8(3) . . ?
C11 C10 C6 109.6(3) . . ?
C12 C10 C6 115.1(3) . . ?
C14 C13 C18 111.92(19) . . ?
C14 C13 Nb1 129.94(16) . . ?
C18 C13 Nb1 118.09(14) . . ?
C13 C14 C15 125.0(2) . . ?
C13 C14 O1 127.03(19) . . ?
C15 C14 O1 107.84(19) . . ?
C16 C15 O2 126.9(2) . . ?
C16 C15 C14 122.3(2) . . ?
O2 C15 C14 110.7(2) . . ?
C15 C16 C17 116.0(2) . . ?
C18 C17 C16 121.3(2) . . ?
C17 C18 C13 123.5(2) . . ?
C17 C18 C20 121.12(19) . . ?
C13 C18 C20 115.33(18) . . ?
O1 C19 O2 107.85(19) . . ?
N2 C20 C18 116.60(18) . . ?
N2 C20 C21 122.15(19) . . ?
C18 C20 C21 121.21(19) . . ?
C23 C22 C27 121.90(19) . . ?
C23 C22 N2 119.59(19) . . ?
C27 C22 N2 118.50(19) . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 C28 120.0(2) . . ?
C22 C23 C28 121.76(19) . . ?
C25 C24 C23 120.9(2) . . ?
C26 C25 C24 119.7(2) . . ?
C25 C26 C27 121.7(2) . . ?
C26 C27 C22 117.4(2) . . ?
C26 C27 C29 119.7(2) . . ?
C22 C27 C29 122.9(2) . . ?
C31 C30 C35 112.96(19) . . ?
C31 C30 Nb1 127.36(16) . . ?
C35 C30 Nb1 119.46(16) . . ?
O3 C31 C30 127.4(2) . . ?
O3 C31 C32 108.2(2) . . ?
C30 C31 C32 124.4(2) . . ?
C33 C32 O4 127.7(2) . . ?
C33 C32 C31 121.9(2) . . ?
O4 C32 C31 110.3(2) . . ?
C32 C33 C34 116.6(2) . . ?
C35 C34 C33 121.4(2) . . ?
C34 C35 C30 122.7(2) . . ?
C34 C35 C37 120.7(2) . . ?
C30 C35 C37 116.53(19) . . ?
O3 C36 O4 107.96(19) . . ?
N3 C37 C35 117.2(2) . . ?
N3 C37 C38 122.6(2) . . ?
C35 C37 C38 120.1(2) . . ?
C44 C39 C40 121.0(2) . . ?
C44 C39 N3 117.5(2) . . ?
C40 C39 N3 121.4(2) . . ?
C41 C40 C39 117.8(2) . . ?
C41 C40 C45 120.4(2) . . ?
C39 C40 C45 121.8(2) . . ?
C42 C41 C40 121.5(2) . . ?
C41 C42 C43 120.0(2) . . ?
C42 C43 C44 121.1(3) . . ?
C43 C44 C39 118.2(2) . . ?
C43 C44 C46 119.1(2) . . ?
C39 C44 C46 122.6(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
Nb1 N1 1.7674(18) . ?
Nb1 C30 2.202(2) . ?
Nb1 C13 2.260(2) . ?
Nb1 N2 2.3508(17) . ?
Nb1 Cl1 2.3881(6) . ?
Nb1 N3 2.4862(18) . ?
O1 C14 1.390(3) . ?
O1 C19 1.408(3) . ?
O2 C15 1.379(3) . ?
O2 C19 1.437(3) . ?
O3 C31 1.379(3) . ?
O3 C36 1.422(3) . ?
O4 C32 1.373(3) . ?
O4 C36 1.428(3) . ?
N1 C1 1.408(3) . ?
N2 C20 1.297(3) . ?
N2 C22 1.453(3) . ?
N3 C37 1.296(3) . ?
N3 C39 1.439(3) . ?
C1 C6 1.413(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.521(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.389(3) . ?
C6 C10 1.518(4) . ?
C7 C8 1.527(3) . ?
C7 C9 1.530(3) . ?
C10 C11 1.499(5) . ?
C10 C12 1.515(4) . ?
C13 C14 1.379(3) . ?
C13 C18 1.433(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.363(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.392(3) . ?
C18 C20 1.465(3) . ?
C20 C21 1.501(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.398(3) . ?
C23 C24 1.394(3) . ?
C23 C28 1.496(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.375(3) . ?
C26 C27 1.396(3) . ?
C27 C29 1.512(3) . ?
C30 C31 1.376(3) . ?
C30 C35 1.428(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.356(4) . ?
C33 C34 1.395(4) . ?
C34 C35 1.394(3) . ?
C35 C37 1.472(3) . ?
C37 C38 1.508(3) . ?
C39 C44 1.403(3) . ?
C39 C40 1.403(3) . ?
C40 C41 1.395(3) . ?
C40 C45 1.506(4) . ?
C41 C42 1.373(4) . ?
C42 C43 1.371(4) . ?
C43 C44 1.395(3) . ?
C44 C46 1.507(3) . ?
