#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:42:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178530 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063539.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_4063539
loop_
_publ_author_name
'Kristian, Kathleen E.'
'Iimura, Masanori'
'Cummings, Sarah A.'
'Norton, Jack R.'
'Janak, Kevin E.'
'Pang, Keliang'
_publ_section_title
;
 Mechanism of the Reaction of Alkynes with a "Constrained Geometry"
 Zirconaaziridine. PMe3Dissociates More Rapidly from the Constrained
 Geometry Complex than from its Cp2Analogue
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              493
_journal_page_last               498
_journal_paper_doi               10.1021/om801009p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C42 H48 N2 Si Zr'
_chemical_formula_weight         700.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 102.656(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5425(18)
_cell_length_b                   14.6123(16)
_cell_length_c                   16.4795(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3651.8(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25076
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00000(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          1.305
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5321
_reflns_number_total             8497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801009p_si_005.cif
_cod_data_source_block           minss10
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4063539
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
Zr Zr 0.294707(18) 0.089537(17) 0.291862(16) 0.02914(9) Uani 1 1 d . . .
Si Si 0.27291(6) 0.25616(5) 0.39692(5) 0.0412(2) Uani 1 1 d . . .
N1 N 0.22766(15) 0.21162(14) 0.29818(14) 0.0315(6) Uani 1 1 d . . .
N2 N 0.32236(15) 0.03720(14) 0.18187(14) 0.0306(5) Uani 1 1 d . . .
C1 C 0.35622(19) 0.16169(19) 0.42599(17) 0.0346(7) Uani 1 1 d . . .
C2 C 0.4281(2) 0.1510(2) 0.38540(18) 0.0395(7) Uani 1 1 d . . .
C3 C 0.4464(2) 0.0567(2) 0.37949(18) 0.0401(8) Uani 1 1 d . . .
C4 C 0.3888(2) 0.00750(19) 0.41842(18) 0.0384(7) Uani 1 1 d . . .
C5 C 0.33415(19) 0.07138(18) 0.44859(17) 0.0331(7) Uani 1 1 d . . .
C6 C 0.4809(2) 0.2261(2) 0.3566(2) 0.0602(10) Uani 1 1 d . . .
H6A H 0.5301 0.2417 0.4007 0.090 Uiso 1 1 calc R . .
H6B H 0.4442 0.2789 0.3415 0.090 Uiso 1 1 calc R . .
H6C H 0.5020 0.2053 0.3092 0.090 Uiso 1 1 calc R . .
C7 C 0.5194(2) 0.0151(3) 0.3444(2) 0.0640(11) Uani 1 1 d . . .
H7A H 0.5711 0.0079 0.3881 0.096 Uiso 1 1 calc R . .
H7B H 0.5325 0.0546 0.3021 0.096 Uiso 1 1 calc R . .
H7C H 0.5010 -0.0436 0.3207 0.096 Uiso 1 1 calc R . .
C8 C 0.3924(2) -0.09430(19) 0.4336(2) 0.0531(9) Uani 1 1 d . . .
H8A H 0.4326 -0.1071 0.4854 0.080 Uiso 1 1 calc R . .
H8B H 0.4121 -0.1245 0.3893 0.080 Uiso 1 1 calc R . .
H8C H 0.3347 -0.1161 0.4358 0.080 Uiso 1 1 calc R . .
C9 C 0.2667(2) 0.0470(2) 0.49786(19) 0.0466(8) Uani 1 1 d . . .
H9A H 0.2947 0.0432 0.5558 0.070 Uiso 1 1 calc R . .
H9B H 0.2407 -0.0110 0.4794 0.070 Uiso 1 1 calc R . .
H9C H 0.2217 0.0931 0.4899 0.070 Uiso 1 1 calc R . .
C10 C 0.1582(2) 0.25674(19) 0.23425(18) 0.0361(7) Uani 1 1 d . . .
C11 C 0.0813(2) 0.2873(3) 0.2714(2) 0.0592(10) Uani 1 1 d . . .
H11A H 0.1018 0.3312 0.3148 0.089 Uiso 1 1 calc R . .
H11B H 0.0571 0.2353 0.2941 0.089 Uiso 1 1 calc R . .
H11C H 0.0367 0.3148 0.2289 0.089 Uiso 1 1 calc R . .
C12 C 0.1949(2) 0.3388(2) 0.1962(2) 0.0511(9) Uani 1 1 d . . .
H12A H 0.2432 0.3196 0.1726 0.077 Uiso 1 1 calc R . .
H12B H 0.2153 0.3837 0.2386 0.077 Uiso 1 1 calc R . .
H12C H 0.1495 0.3650 0.1536 0.077 Uiso 1 1 calc R . .
C13 C 0.1240(2) 0.1872(2) 0.16518(19) 0.0474(8) Uani 1 1 d . . .
H13A H 0.1717 0.1673 0.1411 0.071 Uiso 1 1 calc R . .
H13B H 0.0792 0.2152 0.1230 0.071 Uiso 1 1 calc R . .
H13C H 0.0995 0.1355 0.1881 0.071 Uiso 1 1 calc R . .
C14 C 0.3233(3) 0.3719(2) 0.3993(2) 0.0750(13) Uani 1 1 d . . .
H14A H 0.3031 0.4094 0.4392 0.112 Uiso 1 1 calc R . .
H14B H 0.3064 0.3994 0.3452 0.112 Uiso 1 1 calc R . .
H14C H 0.3864 0.3666 0.4146 0.112 Uiso 1 1 calc R . .
C15 C 0.1949(3) 0.2623(3) 0.4680(2) 0.0738(13) Uani 1 1 d . . .
H15A H 0.1994 0.3212 0.4943 0.111 Uiso 1 1 calc R . .
H15B H 0.2093 0.2155 0.5097 0.111 Uiso 1 1 calc R . .
H15C H 0.1357 0.2532 0.4367 0.111 Uiso 1 1 calc R . .
C21 C 0.38790(18) 0.07745(17) 0.14784(16) 0.0293(6) Uani 1 1 d . . .
C22 C 0.45326(19) 0.03147(19) 0.11750(18) 0.0348(7) Uani 1 1 d . . .
H22A H 0.4524 -0.0321 0.1149 0.042 Uiso 1 1 calc R . .
C23 C 0.5190(2) 0.0788(2) 0.09137(19) 0.0425(8) Uani 1 1 d . . .
H23A H 0.5616 0.0466 0.0713 0.051 Uiso 1 1 calc R . .
C24 C 0.5226(2) 0.1729(2) 0.0944(2) 0.0477(9) Uani 1 1 d . . .
H24A H 0.5677 0.2042 0.0775 0.057 Uiso 1 1 calc R . .
C25 C 0.4584(2) 0.2197(2) 0.1228(2) 0.0495(9) Uani 1 1 d . . .
H25A H 0.4600 0.2833 0.1248 0.059 Uiso 1 1 calc R . .
C26 C 0.3916(2) 0.17327(19) 0.14843(19) 0.0390(7) Uani 1 1 d . . .
H26A H 0.3482 0.2063 0.1665 0.047 Uiso 1 1 calc R . .
C30 C 0.2962(2) -0.05769(19) 0.15996(18) 0.0327(7) Uani 1 1 d . . .
H30 H 0.3434(17) -0.0935(16) 0.1647(15) 0.024(7) Uiso 1 1 d . . .
C31 C 0.2459(2) -0.06503(18) 0.06928(18) 0.0356(7) Uani 1 1 d . . .
C32 C 0.1637(2) -0.0252(2) 0.0448(2) 0.0474(8) Uani 1 1 d . . .
H32A H 0.1389 0.0049 0.0838 0.057 Uiso 1 1 calc R . .
C33 C 0.1180(3) -0.0296(2) -0.0369(2) 0.0599(10) Uani 1 1 d . . .
H33A H 0.0622 -0.0035 -0.0526 0.072 Uiso 1 1 calc R . .
C34 C 0.1551(3) -0.0730(2) -0.0954(2) 0.0624(11) Uani 1 1 d . . .
H34A H 0.1250 -0.0750 -0.1508 0.075 Uiso 1 1 calc R . .
C35 C 0.2355(3) -0.1128(2) -0.0718(2) 0.0599(11) Uani 1 1 d . . .
H35A H 0.2601 -0.1425 -0.1112 0.072 Uiso 1 1 calc R . .
C36 C 0.2813(2) -0.1096(2) 0.0102(2) 0.0447(8) Uani 1 1 d . . .
H36A H 0.3362 -0.1376 0.0256 0.054 Uiso 1 1 calc R . .
C40 C 0.23983(19) -0.09418(18) 0.21853(17) 0.0333(6) Uani 1 1 d . . .
C41 C 0.2169(2) -0.19310(18) 0.20241(17) 0.0327(7) Uani 1 1 d . . .
C42 C 0.1307(2) -0.2219(2) 0.17327(18) 0.0403(8) Uani 1 1 d . . .
H42A H 0.0854 -0.1790 0.1632 0.048 Uiso 1 1 calc R . .
C43 C 0.1112(2) -0.3137(2) 0.1589(2) 0.0544(10) Uani 1 1 d . . .
H43A H 0.0531 -0.3319 0.1386 0.065 Uiso 1 1 calc R . .
C44 C 0.1773(3) -0.3779(2) 0.1746(2) 0.0570(10) Uani 1 1 d . . .
H44A H 0.1640 -0.4396 0.1653 0.068 Uiso 1 1 calc R . .
C45 C 0.2626(3) -0.3511(2) 0.2039(2) 0.0582(10) Uani 1 1 d . . .
H45A H 0.3074 -0.3945 0.2147 0.070 Uiso 1 1 calc R . .
C46 C 0.2825(2) -0.2591(2) 0.2176(2) 0.0446(8) Uani 1 1 d . . .
H46A H 0.3409 -0.2415 0.2373 0.053 Uiso 1 1 calc R . .
C50 C 0.21354(18) -0.04039(17) 0.27416(16) 0.0287(6) Uani 1 1 d . . .
C51 C 0.15424(19) -0.07129(18) 0.32847(17) 0.0309(7) Uani 1 1 d . . .
C52 C 0.1665(2) -0.15264(19) 0.37460(18) 0.0371(7) Uani 1 1 d . . .
H52A H 0.2105 -0.1931 0.3676 0.044 Uiso 1 1 calc R . .
C53 C 0.1149(2) -0.1742(2) 0.43014(18) 0.0437(8) Uani 1 1 d . . .
H53A H 0.1253 -0.2280 0.4609 0.052 Uiso 1 1 calc R . .
C54 C 0.0478(2) -0.1162(2) 0.44019(19) 0.0452(8) Uani 1 1 d . . .
H54A H 0.0125 -0.1309 0.4772 0.054 Uiso 1 1 calc R . .
C55 C 0.0338(2) -0.0363(2) 0.39472(19) 0.0425(8) Uani 1 1 d . . .
H55A H -0.0113 0.0032 0.4010 0.051 Uiso 1 1 calc R . .
C56 C 0.0866(2) -0.0145(2) 0.33963(18) 0.0388(7) Uani 1 1 d . . .
H56A H 0.0762 0.0397 0.3095 0.047 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'
Si Si 0.0817 0.0704 '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
N1 Zr N2 123.77(9) . . ?
N1 Zr C50 117.05(9) . . ?
N2 Zr C50 78.27(9) . . ?
N1 Zr C1 71.70(9) . . ?
N2 Zr C1 145.55(10) . . ?
C50 Zr C1 125.07(10) . . ?
N1 Zr C2 91.03(10) . . ?
N2 Zr C2 111.69(10) . . ?
C50 Zr C2 139.03(10) . . ?
C1 Zr C2 33.87(10) . . ?
N1 Zr C3 123.32(9) . . ?
N2 Zr C3 94.74(9) . . ?
C50 Zr C3 109.78(10) . . ?
C1 Zr C3 55.55(10) . . ?
C2 Zr C3 32.90(10) . . ?
N1 Zr C5 92.91(9) . . ?
N2 Zr C5 142.48(9) . . ?
C50 Zr C5 92.70(9) . . ?
C1 Zr C5 33.38(9) . . ?
C2 Zr C5 54.46(10) . . ?
C3 Zr C5 53.88(10) . . ?
N1 Zr C4 124.22(9) . . ?
N2 Zr C4 110.11(9) . . ?
C50 Zr C4 85.14(9) . . ?
C1 Zr C4 55.03(9) . . ?
C2 Zr C4 53.91(10) . . ?
C3 Zr C4 32.07(10) . . ?
C5 Zr C4 32.39(9) . . ?
N1 Zr Si 33.65(6) . . ?
N2 Zr Si 148.36(6) . . ?
C50 Zr Si 127.95(7) . . ?
C1 Zr Si 38.09(7) . . ?
C2 Zr Si 62.42(7) . . ?
C3 Zr Si 91.89(7) . . ?
C5 Zr Si 62.42(6) . . ?
C4 Zr Si 91.49(7) . . ?
N1 Si C14 116.03(15) . . ?
N1 Si C15 114.70(15) . . ?
C14 Si C15 105.80(19) . . ?
N1 Si C1 94.46(11) . . ?
C14 Si C1 113.49(16) . . ?
C15 Si C1 112.42(15) . . ?
N1 Si Zr 41.18(7) . . ?
C14 Si Zr 129.71(14) . . ?
C15 Si Zr 124.31(13) . . ?
C1 Si Zr 53.33(8) . . ?
C10 N1 Si 125.11(18) . . ?
C10 N1 Zr 129.68(17) . . ?
Si N1 Zr 105.17(11) . . ?
C21 N2 C30 119.1(2) . . ?
C21 N2 Zr 119.96(17) . . ?
C30 N2 Zr 117.33(17) . . ?
C2 C1 C5 106.1(2) . . ?
C2 C1 Si 121.7(2) . . ?
C5 C1 Si 123.4(2) . . ?
C2 C1 Zr 73.83(16) . . ?
C5 C1 Zr 76.68(15) . . ?
Si C1 Zr 88.58(11) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 C6 123.8(3) . . ?
C1 C2 C6 127.1(3) . . ?
C3 C2 Zr 75.86(17) . . ?
C1 C2 Zr 72.30(16) . . ?
C6 C2 Zr 120.6(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C7 125.1(3) . . ?
C2 C3 C7 126.7(3) . . ?
C4 C3 Zr 75.57(17) . . ?
C2 C3 Zr 71.24(17) . . ?
C7 C3 Zr 122.9(2) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 C8 125.2(3) . . ?
C5 C4 C8 126.3(3) . . ?
C3 C4 Zr 72.36(17) . . ?
C5 C4 Zr 72.54(16) . . ?
C8 C4 Zr 126.12(19) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C9 125.0(3) . . ?
C1 C5 C9 126.4(3) . . ?
C4 C5 Zr 75.07(16) . . ?
C1 C5 Zr 69.94(15) . . ?
C9 C5 Zr 122.28(19) . . ?
N1 C10 C12 111.2(2) . . ?
N1 C10 C11 110.9(2) . . ?
C12 C10 C11 109.4(3) . . ?
N1 C10 C13 108.2(2) . . ?
C12 C10 C13 108.6(3) . . ?
C11 C10 C13 108.5(3) . . ?
N2 C21 C22 126.3(2) . . ?
N2 C21 C26 116.8(2) . . ?
C22 C21 C26 116.8(3) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 121.1(3) . . ?
C25 C24 C23 118.9(3) . . ?
C24 C25 C26 120.7(3) . . ?
C25 C26 C21 121.4(3) . . ?
H30 C30 N2 110.8(16) . . ?
H30 C30 C31 106.2(16) . . ?
N2 C30 C31 111.2(2) . . ?
H30 C30 C40 108.3(16) . . ?
N2 C30 C40 109.8(2) . . ?
C31 C30 C40 110.5(2) . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 C30 119.8(3) . . ?
C36 C31 C30 121.6(3) . . ?
C33 C32 C31 120.8(3) . . ?
C32 C33 C34 119.9(4) . . ?
C35 C34 C33 119.8(3) . . ?
C34 C35 C36 120.7(3) . . ?
C31 C36 C35 120.3(3) . . ?
C50 C40 C41 126.3(3) . . ?
C50 C40 C30 121.9(2) . . ?
C41 C40 C30 111.7(2) . . ?
C46 C41 C42 117.9(3) . . ?
C46 C41 C40 120.2(3) . . ?
C42 C41 C40 121.9(3) . . ?
C43 C42 C41 120.8(3) . . ?
C44 C43 C42 120.2(3) . . ?
C45 C44 C43 119.9(3) . . ?
C44 C45 C46 120.1(3) . . ?
C45 C46 C41 121.1(3) . . ?
C40 C50 C51 123.8(2) . . ?
C40 C50 Zr 109.6(2) . . ?
C51 C50 Zr 125.33(18) . . ?
C56 C51 C52 117.0(3) . . ?
C56 C51 C50 119.1(2) . . ?
C52 C51 C50 123.7(3) . . ?
C53 C52 C51 121.6(3) . . ?
C52 C53 C54 120.2(3) . . ?
C55 C54 C53 119.2(3) . . ?
C54 C55 C56 120.3(3) . . ?
C51 C56 C55 121.7(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
Zr N1 2.080(2) . ?
Zr N2 2.097(2) . ?
Zr C50 2.263(3) . ?
Zr C1 2.446(3) . ?
Zr C2 2.466(3) . ?
Zr C3 2.526(3) . ?
Zr C5 2.534(3) . ?
Zr C4 2.567(3) . ?
Zr Si 3.0491(9) . ?
Si N1 1.750(2) . ?
Si C14 1.861(3) . ?
Si C15 1.864(4) . ?
Si C1 1.881(3) . ?
N1 C10 1.487(3) . ?
N2 C21 1.396(3) . ?
N2 C30 1.468(3) . ?
C1 C2 1.431(4) . ?
C1 C5 1.433(4) . ?
C2 C3 1.415(4) . ?
C2 C6 1.507(4) . ?
C3 C4 1.407(4) . ?
C3 C7 1.509(4) . ?
C4 C5 1.423(4) . ?
C4 C8 1.507(4) . ?
C5 C9 1.502(4) . ?
C10 C12 1.521(4) . ?
C10 C11 1.526(4) . ?
C10 C13 1.532(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.381(4) . ?
C30 H30 0.89(2) . ?
C30 C31 1.531(4) . ?
C30 C40 1.534(4) . ?
C31 C32 1.381(4) . ?
C31 C36 1.382(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.381(5) . ?
C34 C35 1.356(5) . ?
C35 C36 1.383(5) . ?
C40 C50 1.338(4) . ?
C40 C41 1.498(4) . ?
C41 C46 1.386(4) . ?
C41 C42 1.387(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.374(5) . ?
C44 C45 1.365(5) . ?
C45 C46 1.386(4) . ?
C50 C51 1.489(4) . ?
C51 C56 1.383(4) . ?
C51 C52 1.401(4) . ?
C52 C53 1.379(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.379(4) . ?
C55 C56 1.388(4) . ?
