#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320970.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_4320970
loop_
_publ_author_name
'Joseph L. Thorman'
'Ilia A. Guzei'
'Victor G. Young,'
'L. Keith Woo'
_publ_section_title
;
 Addition and Metathesis Reactions of Zirconium and Hafnium Imido
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2344
_journal_page_last               2351
_journal_paper_doi               10.1021/ic9910007
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C110 H88 N8 O2 Zr2'
_chemical_formula_weight         1736.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.8540(16)
_cell_length_b                   16.7937(8)
_cell_length_c                   18.8770(9)
_cell_measurement_temperature    173(2)
_cell_volume                     8977.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10734
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0461
_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)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                6672
_reflns_number_total             10734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9910007_3.cif
_cod_data_source_block           woo05
_cod_database_code               4320970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zr1 Zr 0.004905(8) 0.842385(14) 0.334464(15) 0.02066(8) Uani 1 1 d . . .
O1 O 0.0000 0.91652(15) 0.2500 0.0399(7) Uani 1 2 d S . .
O2 O 0.0000 0.76757(15) 0.2500 0.0398(7) Uani 1 2 d S . .
N1 N -0.05205(7) 0.90412(12) 0.35246(13) 0.0256(5) Uani 1 1 d . . .
N2 N 0.04928(7) 0.94055(12) 0.41905(12) 0.0237(5) Uani 1 1 d . . .
N3 N 0.06889(7) 0.77587(12) 0.42106(13) 0.0248(5) Uani 1 1 d . . .
N4 N -0.03268(7) 0.73964(12) 0.36071(12) 0.0229(5) Uani 1 1 d . . .
C1 C -0.09687(9) 0.87757(16) 0.33396(17) 0.0295(6) Uani 1 1 d . . .
C2 C -0.12693(10) 0.94447(16) 0.32512(19) 0.0411(8) Uani 1 1 d . . .
H2A H -0.1595 0.9425 0.3121 0.049 Uiso 1 1 calc R . .
C3 C -0.10038(10) 1.01057(17) 0.33880(19) 0.0399(8) Uani 1 1 d . . .
H3A H -0.1109 1.0638 0.3368 0.048 Uiso 1 1 calc R . .
C4 C -0.05373(9) 0.98661(15) 0.35668(16) 0.0280(6) Uani 1 1 d . . .
C5 C -0.01544(9) 1.03861(14) 0.37759(16) 0.0248(6) Uani 1 1 d . . .
C6 C 0.03204(9) 1.01718(14) 0.40802(15) 0.0244(6) Uani 1 1 d . . .
C7 C 0.07043(9) 1.07252(15) 0.43442(17) 0.0320(7) Uani 1 1 d . . .
H7A H 0.0680 1.1289 0.4320 0.038 Uiso 1 1 calc R . .
C8 C 0.11086(10) 1.02977(15) 0.46343(17) 0.0344(7) Uani 1 1 d . . .
H8A H 0.1420 1.0506 0.4856 0.041 Uiso 1 1 calc R . .
C9 C 0.09783(9) 0.94637(15) 0.45451(16) 0.0256(6) Uani 1 1 d . . .
C10 C 0.12913(9) 0.88188(15) 0.47736(16) 0.0266(6) Uani 1 1 d . . .
C11 C 0.11509(9) 0.80190(15) 0.46370(17) 0.0282(6) Uani 1 1 d . . .
C12 C 0.14569(10) 0.73409(16) 0.49297(19) 0.0395(8) Uani 1 1 d . . .
H12A H 0.1790 0.7355 0.5241 0.047 Uiso 1 1 calc R . .
C13 C 0.11877(9) 0.66785(16) 0.46849(18) 0.0356(7) Uani 1 1 d . . .
H13A H 0.1297 0.6144 0.4788 0.043 Uiso 1 1 calc R . .
C14 C 0.07062(9) 0.69315(15) 0.42394(16) 0.0252(6) Uani 1 1 d . . .
C15 C 0.03173(9) 0.64118(14) 0.39478(15) 0.0228(6) Uani 1 1 d . . .
C16 C -0.01591(9) 0.66275(14) 0.36662(15) 0.0225(5) Uani 1 1 d . . .
C17 C -0.05432(9) 0.60777(16) 0.34388(16) 0.0287(6) Uani 1 1 d . . .
H17A H -0.0524 0.5515 0.3417 0.034 Uiso 1 1 calc R . .
C18 C -0.09385(9) 0.65075(15) 0.32607(17) 0.0332(7) Uani 1 1 d . . .
H18A H -0.1247 0.6302 0.3097 0.040 Uiso 1 1 calc R . .
C19 C -0.08044(9) 0.73322(15) 0.33658(16) 0.0277(6) Uani 1 1 d . . .
C20 C -0.11083(9) 0.79762(15) 0.32454(17) 0.0286(6) Uani 1 1 d . . .
C21 C -0.02822(9) 1.12529(15) 0.36806(16) 0.0245(6) Uani 1 1 d . . .
C22 C -0.02227(11) 1.17148(16) 0.43233(18) 0.0393(8) Uani 1 1 d . . .
H22A H -0.0069 1.1499 0.4846 0.047 Uiso 1 1 calc R . .
C23 C -0.03864(12) 1.24939(16) 0.42099(19) 0.0431(8) Uani 1 1 d . . .
H23A H -0.0343 1.2801 0.4661 0.052 Uiso 1 1 calc R . .
C24 C -0.06072(10) 1.28337(16) 0.34728(18) 0.0345(7) Uani 1 1 d . . .
C25 C -0.06630(12) 1.23714(18) 0.28373(19) 0.0526(9) Uani 1 1 d . . .
H25A H -0.0817 1.2589 0.2315 0.063 Uiso 1 1 calc R . .
C26 C -0.05004(12) 1.15932(17) 0.29379(19) 0.0467(8) Uani 1 1 d . . .
H26A H -0.0541 1.1291 0.2486 0.056 Uiso 1 1 calc R . .
C27 C -0.07844(13) 1.36808(18) 0.3365(2) 0.0577(10) Uani 1 1 d . . .
H27A H -0.0707 1.3913 0.3887 0.087 Uiso 1 1 calc R . .
H27B H -0.1128 1.3686 0.3033 0.087 Uiso 1 1 calc R . .
H27C H -0.0634 1.3993 0.3105 0.087 Uiso 1 1 calc R . .
C28 C 0.18065(9) 0.90029(15) 0.51992(17) 0.0305(7) Uani 1 1 d . . .
C29 C 0.21156(10) 0.87660(17) 0.49052(19) 0.0396(8) Uani 1 1 d . . .
H29A H 0.2002 0.8456 0.4432 0.048 Uiso 1 1 calc R . .
C30 C 0.25871(10) 0.8977(2) 0.52949(19) 0.0457(8) Uani 1 1 d . . .
H30A H 0.2792 0.8809 0.5084 0.055 Uiso 1 1 calc R . .
C31 C 0.27681(10) 0.94286(18) 0.5987(2) 0.0432(8) Uani 1 1 d . . .
C32 C 0.24632(10) 0.96513(17) 0.62880(19) 0.0420(8) Uani 1 1 d . . .
H32A H 0.2580 0.9952 0.6767 0.050 Uiso 1 1 calc R . .
C33 C 0.19928(10) 0.94440(16) 0.59048(18) 0.0362(7) Uani 1 1 d . . .
H33A H 0.1791 0.9604 0.6125 0.043 Uiso 1 1 calc R . .
C34 C 0.32846(11) 0.9668(2) 0.6395(2) 0.0661(11) Uani 1 1 d . . .
H34A H 0.3350 0.9980 0.6873 0.099 Uiso 1 1 calc R . .
H34B H 0.3355 0.9989 0.6029 0.099 Uiso 1 1 calc R . .
H34C H 0.3482 0.9189 0.6546 0.099 Uiso 1 1 calc R . .
C35 C 0.04248(9) 0.55371(14) 0.40065(16) 0.0253(6) Uani 1 1 d . . .
C36 C 0.05254(12) 0.51573(17) 0.34653(19) 0.0449(8) Uani 1 1 d . . .
H36A H 0.0529 0.5451 0.3038 0.054 Uiso 1 1 calc R . .
C37 C 0.06229(13) 0.43467(18) 0.3527(2) 0.0545(10) Uani 1 1 d . . .
H37A H 0.0698 0.4101 0.3145 0.065 Uiso 1 1 calc R . .
C38 C 0.06146(10) 0.38907(16) 0.41220(18) 0.0343(7) Uani 1 1 d . . .
C39 C 0.05073(13) 0.42743(18) 0.4654(2) 0.0551(10) Uani 1 1 d . . .
H39A H 0.0493 0.3978 0.5072 0.066 Uiso 1 1 calc R . .
C40 C 0.04184(13) 0.50829(17) 0.46021(19) 0.0499(9) Uani 1 1 d . . .
H40A H 0.0351 0.5330 0.4991 0.060 Uiso 1 1 calc R . .
C41 C 0.07205(12) 0.30050(17) 0.4196(2) 0.0528(10) Uani 1 1 d . . .
H41A H 0.0788 0.2835 0.3762 0.079 Uiso 1 1 calc R . .
H41B H 0.0447 0.2711 0.4164 0.079 Uiso 1 1 calc R . .
H41C H 0.0995 0.2897 0.4709 0.079 Uiso 1 1 calc R . .
C42 C -0.16171(9) 0.77990(16) 0.29927(19) 0.0354(7) Uani 1 1 d . . .
C43 C -0.18201(11) 0.79701(19) 0.3483(2) 0.0501(9) Uani 1 1 d . . .
H43A H -0.1633 0.8202 0.3990 0.060 Uiso 1 1 calc R . .
C44 C -0.22991(12) 0.7807(2) 0.3244(3) 0.0637(11) Uani 1 1 d . . .
H44A H -0.2432 0.7930 0.3590 0.076 Uiso 1 1 calc R . .
C45 C -0.25764(11) 0.7468(2) 0.2508(3) 0.0650(12) Uani 1 1 d . . .
C46 C -0.23762(11) 0.73017(19) 0.2008(2) 0.0610(11) Uani 1 1 d . . .
H46A H -0.2564 0.7071 0.1499 0.073 Uiso 1 1 calc R . .
C47 C -0.19023(10) 0.74713(17) 0.2246(2) 0.0459(8) Uani 1 1 d . . .
H47A H -0.1772 0.7362 0.1894 0.055 Uiso 1 1 calc R . .
C48 C -0.30952(12) 0.7273(3) 0.2252(3) 0.0974(17) Uani 1 1 d . . .
H48A H -0.3175 0.7426 0.2676 0.146 Uiso 1 1 calc R . .
H48B H -0.3147 0.6700 0.2150 0.146 Uiso 1 1 calc R . .
H48C H -0.3296 0.7568 0.1765 0.146 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'
Zr Zr -2.9673 0.5597 '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
O1 Zr1 O2 78.56(8) . . ?
O1 Zr1 N3 127.83(6) . . ?
O2 Zr1 N3 88.92(6) . . ?
O1 Zr1 N1 93.46(7) . . ?
O2 Zr1 N1 130.06(6) . . ?
N3 Zr1 N1 130.35(8) . . ?
O1 Zr1 N2 84.48(7) . . ?
O2 Zr1 N2 144.90(6) . . ?
N3 Zr1 N2 77.56(7) . . ?
N1 Zr1 N2 81.08(7) . . ?
O1 Zr1 N4 142.98(6) . . ?
O2 Zr1 N4 80.74(7) . . ?
N3 Zr1 N4 81.78(7) . . ?
N1 Zr1 N4 77.03(7) . . ?
N2 Zr1 N4 127.86(7) . . ?
O1 Zr1 Zr1 39.15(6) . 2 ?
O2 Zr1 Zr1 39.41(6) . 2 ?
N3 Zr1 Zr1 112.65(6) . 2 ?
N1 Zr1 Zr1 116.98(6) . 2 ?
N2 Zr1 Zr1 117.70(5) . 2 ?
N4 Zr1 Zr1 114.42(5) . 2 ?
Zr1 O1 Zr1 101.70(12) 2 . ?
Zr1 O2 Zr1 101.19(11) 2 . ?
C1 N1 C4 105.9(2) . . ?
C1 N1 Zr1 128.80(17) . . ?
C4 N1 Zr1 121.58(17) . . ?
C6 N2 C9 106.7(2) . . ?
C6 N2 Zr1 119.57(16) . . ?
C9 N2 Zr1 126.09(16) . . ?
C11 N3 C14 106.3(2) . . ?
C11 N3 Zr1 129.48(16) . . ?
C14 N3 Zr1 122.21(16) . . ?
C19 N4 C16 106.3(2) . . ?
C19 N4 Zr1 126.68(16) . . ?
C16 N4 Zr1 120.17(15) . . ?
N1 C1 C20 125.0(2) . . ?
N1 C1 C2 109.6(2) . . ?
C20 C1 C2 125.4(2) . . ?
C3 C2 C1 107.2(2) . . ?
C2 C3 C4 108.0(2) . . ?
N1 C4 C5 125.8(2) . . ?
N1 C4 C3 109.4(2) . . ?
C5 C4 C3 124.8(2) . . ?
C6 C5 C4 126.4(2) . . ?
C6 C5 C21 118.9(2) . . ?
C4 C5 C21 114.7(2) . . ?
N2 C6 C5 125.8(2) . . ?
N2 C6 C7 109.6(2) . . ?
C5 C6 C7 124.6(2) . . ?
C8 C7 C6 107.4(2) . . ?
C7 C8 C9 107.3(2) . . ?
N2 C9 C10 125.2(2) . . ?
N2 C9 C8 108.8(2) . . ?
C10 C9 C8 125.9(2) . . ?
C9 C10 C11 124.2(2) . . ?
C9 C10 C28 117.3(2) . . ?
C11 C10 C28 118.5(2) . . ?
N3 C11 C10 125.0(2) . . ?
N3 C11 C12 109.1(2) . . ?
C10 C11 C12 125.9(2) . . ?
C13 C12 C11 108.0(2) . . ?
C12 C13 C14 107.3(2) . . ?
N3 C14 C15 126.4(2) . . ?
N3 C14 C13 109.3(2) . . ?
C15 C14 C13 124.0(2) . . ?
C14 C15 C16 126.4(2) . . ?
C14 C15 C35 116.7(2) . . ?
C16 C15 C35 116.8(2) . . ?
N4 C16 C15 125.5(2) . . ?
N4 C16 C17 109.4(2) . . ?
C15 C16 C17 124.9(2) . . ?
C18 C17 C16 107.5(2) . . ?
C17 C18 C19 107.2(2) . . ?
N4 C19 C20 124.8(2) . . ?
N4 C19 C18 109.5(2) . . ?
C20 C19 C18 125.7(2) . . ?
C19 C20 C1 124.4(2) . . ?
C19 C20 C42 117.8(2) . . ?
C1 C20 C42 117.8(2) . . ?
C26 C21 C22 117.8(2) . . ?
C26 C21 C5 120.6(2) . . ?
C22 C21 C5 121.4(2) . . ?
C21 C22 C23 120.3(3) . . ?
C24 C23 C22 122.2(3) . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C27 121.2(3) . . ?
C25 C24 C27 121.7(3) . . ?
C24 C25 C26 121.6(3) . . ?
C21 C26 C25 121.0(3) . . ?
C29 C28 C33 117.6(3) . . ?
C29 C28 C10 122.0(3) . . ?
C33 C28 C10 120.4(2) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C31 121.5(3) . . ?
C32 C31 C30 117.9(3) . . ?
C32 C31 C34 121.5(3) . . ?
C30 C31 C34 120.6(3) . . ?
C33 C32 C31 121.0(3) . . ?
C32 C33 C28 121.3(3) . . ?
C36 C35 C40 117.0(3) . . ?
C36 C35 C15 121.8(2) . . ?
C40 C35 C15 121.2(2) . . ?
C35 C36 C37 121.1(3) . . ?
C38 C37 C36 122.0(3) . . ?
C39 C38 C37 116.5(3) . . ?
C39 C38 C41 121.1(3) . . ?
C37 C38 C41 122.5(3) . . ?
C38 C39 C40 121.6(3) . . ?
C35 C40 C39 121.8(3) . . ?
C43 C42 C47 118.1(3) . . ?
C43 C42 C20 121.1(3) . . ?
C47 C42 C20 120.7(3) . . ?
C42 C43 C44 121.2(3) . . ?
C45 C44 C43 120.1(4) . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 C48 120.4(4) . . ?
C46 C45 C48 120.5(4) . . ?
C45 C46 C47 120.4(3) . . ?
C46 C47 C42 121.0(3) . . ?
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
Zr1 O1 1.9719(16) . ?
Zr1 O2 1.9791(16) . ?
Zr1 N3 2.241(2) . ?
Zr1 N1 2.246(2) . ?
Zr1 N2 2.280(2) . ?
Zr1 N4 2.280(2) . ?
Zr1 Zr1 3.0584(5) 2 ?
O1 Zr1 1.9719(16) 2 ?
O2 Zr1 1.9791(16) 2 ?
N1 C1 1.379(3) . ?
N1 C4 1.390(3) . ?
N2 C6 1.377(3) . ?
N2 C9 1.379(3) . ?
N3 C11 1.386(3) . ?
N3 C14 1.390(3) . ?
N4 C19 1.378(3) . ?
N4 C16 1.382(3) . ?
C1 C20 1.400(4) . ?
C1 C2 1.436(4) . ?
C2 C3 1.347(4) . ?
C3 C4 1.423(4) . ?
C4 C5 1.402(3) . ?
C5 C6 1.397(3) . ?
C5 C21 1.500(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.352(4) . ?
C8 C9 1.449(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.402(3) . ?
C10 C28 1.492(3) . ?
C11 C12 1.435(3) . ?
C12 C13 1.350(4) . ?
C13 C14 1.435(4) . ?
C14 C15 1.405(3) . ?
C15 C16 1.407(3) . ?
C15 C35 1.501(3) . ?
C16 C17 1.433(3) . ?
C17 C18 1.354(4) . ?
C18 C19 1.436(3) . ?
C19 C20 1.399(3) . ?
C20 C42 1.495(4) . ?
C21 C26 1.372(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.364(4) . ?
C24 C25 1.371(4) . ?
C24 C27 1.509(4) . ?
C25 C26 1.386(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.397(4) . ?
C29 C30 1.382(4) . ?
C30 C31 1.387(4) . ?
C31 C32 1.382(4) . ?
C31 C34 1.517(4) . ?
C32 C33 1.377(4) . ?
C35 C36 1.361(4) . ?
C35 C40 1.367(4) . ?
C36 C37 1.389(4) . ?
C37 C38 1.370(4) . ?
C38 C39 1.363(4) . ?
C38 C41 1.517(4) . ?
C39 C40 1.381(4) . ?
C42 C43 1.380(4) . ?
C42 C47 1.394(4) . ?
C43 C44 1.406(4) . ?
C44 C45 1.383(5) . ?
C45 C46 1.389(5) . ?
C45 C48 1.530(4) . ?
C46 C47 1.393(4) . ?
