#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122333.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_4122333
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Dange, Deepak'
'Blake, Matthew P.'
'Schwarz, Andrew D.'
'Jones, Cameron'
'Mountford, Philip'
'Aldridge, Simon'
_publ_section_title
;
 Oxidative Bond Formation and Reductive Bond Cleavage at Main Group Metal
 Centers: Reactivity of Five-Valence-Electron MX2 Radicals.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10902
_journal_page_last               10905
_journal_paper_doi               10.1021/ja5062467
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C58 H82 B2 N4'
_chemical_formula_sum            'C58 H82 B2 N4'
_chemical_formula_weight         856.94
_chemical_name_systematic
;
{C6H10}{B(NArCH)2}2 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.2870(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2497(4)
_cell_length_b                   12.56150(10)
_cell_length_c                   19.5541(3)
_cell_measurement_reflns_used    15315
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     5471.19(15)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32589
_diffrn_reflns_theta_full        74.624
_diffrn_reflns_theta_max         76.147
_diffrn_reflns_theta_min         3.969
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0511
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0004004
_refine_ls_shift/su_mean         0.0000423
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 6.18 3.07 4.60 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0669
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0595
_reflns_limit_h_max              27
_reflns_limit_h_min              -30
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5050
_reflns_number_total             5704
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.10
_oxford_diffrn_Wilson_scale      0.26
_oxford_refine_ls_r_factor_ref   0.0437
_oxford_refine_ls_scale          2.201(4)
_oxford_reflns_number_all        5682
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja5062467_si_007.cif
_cod_data_source_block           MPB201
_cod_depositor_comments
'Adding full bibliography for 4122328--4122335.cif.'
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4122333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
B1 B 0.39492(5) 0.14961(8) 0.42178(6) 0.0255 1.0000 Uani .
N1 N 0.34731(3) 0.07510(6) 0.38644(4) 0.0261 1.0000 Uani .
N2 N 0.36526(3) 0.24597(6) 0.42649(5) 0.0279 1.0000 Uani .
C1 C 0.30326(4) 0.22844(8) 0.39464(7) 0.0350 1.0000 Uani .
C2 C 0.29272(4) 0.12715(8) 0.37111(6) 0.0324 1.0000 Uani .
C3 C 0.38898(4) 0.35181(7) 0.44433(6) 0.0292 1.0000 Uani .
C4 C 0.40225(4) 0.39320(8) 0.51569(6) 0.0326 1.0000 Uani .
C5 C 0.42272(5) 0.49843(9) 0.52976(7) 0.0408 1.0000 Uani .
C6 C 0.43080(6) 0.55872(9) 0.47532(8) 0.0456 1.0000 Uani .
C7 C 0.41837(5) 0.51626(9) 0.40592(8) 0.0430 1.0000 Uani .
C8 C 0.39714(5) 0.41200(8) 0.38853(6) 0.0353 1.0000 Uani .
C9 C 0.39387(5) 0.32797(9) 0.57637(6) 0.0368 1.0000 Uani .
C10 C 0.33770(7) 0.36332(14) 0.58766(10) 0.0612 1.0000 Uani .
C11 C 0.44845(7) 0.33202(12) 0.65021(8) 0.0537 1.0000 Uani .
C12 C 0.38306(6) 0.36750(9) 0.31158(7) 0.0437 1.0000 Uani .
C13 C 0.33030(9) 0.42542(15) 0.25271(10) 0.0783 1.0000 Uani .
C14 C 0.43806(9) 0.36717(18) 0.29211(11) 0.0765 1.0000 Uani .
C15 C 0.34788(4) -0.03031(7) 0.35844(5) 0.0272 1.0000 Uani .
C16 C 0.35350(5) -0.04252(9) 0.28992(6) 0.0353 1.0000 Uani .
C17 C 0.35037(6) -0.14441(10) 0.26125(6) 0.0435 1.0000 Uani .
C18 C 0.34210(6) -0.23219(9) 0.29868(7) 0.0468 1.0000 Uani .
C19 C 0.33750(6) -0.21938(8) 0.36658(6) 0.0411 1.0000 Uani .
C20 C 0.34057(5) -0.11883(8) 0.39796(6) 0.0304 1.0000 Uani .
C21 C 0.36192(7) 0.05297(11) 0.24722(7) 0.0506 1.0000 Uani .
C22 C 0.30282(9) 0.08824(18) 0.18843(12) 0.0839 1.0000 Uani .
C23 C 0.40760(8) 0.0325(2) 0.21301(11) 0.0837 1.0000 Uani .
C24 C 0.33427(5) -0.10676(8) 0.47185(6) 0.0342 1.0000 Uani .
C25 C 0.26845(6) -0.11488(12) 0.46118(8) 0.0502 1.0000 Uani .
C26 C 0.37156(5) -0.18921(11) 0.52900(6) 0.0424 1.0000 Uani .
C27 C 0.46492(4) 0.13359(8) 0.44857(7) 0.0347 1.0000 Uani .
C28 C 0.48972(4) 0.04659(8) 0.50644(6) 0.0321 1.0000 Uani .
C29 C 0.48881(6) 0.07535(12) 0.58074(7) 0.0513 1.0000 Uani .
H11 H 0.2748 0.2841 0.3912 0.0431 1.0000 Uiso R
H21 H 0.2543 0.0907 0.3467 0.0392 1.0000 Uiso R
H51 H 0.4325 0.5289 0.5777 0.0507 1.0000 Uiso R
H61 H 0.4456 0.6310 0.4857 0.0548 1.0000 Uiso R
H71 H 0.4240 0.5575 0.3685 0.0523 1.0000 Uiso R
H91 H 0.3887 0.2532 0.5604 0.0446 1.0000 Uiso R
H101 H 0.3421 0.4377 0.6042 0.0922 1.0000 Uiso R
H102 H 0.3034 0.3558 0.5404 0.0915 1.0000 Uiso R
H103 H 0.3321 0.3173 0.6259 0.0907 1.0000 Uiso R
H111 H 0.4432 0.2830 0.6868 0.0800 1.0000 Uiso R
H112 H 0.4531 0.4049 0.6694 0.0801 1.0000 Uiso R
H113 H 0.4855 0.3119 0.6441 0.0798 1.0000 Uiso R
H121 H 0.3706 0.2934 0.3115 0.0538 1.0000 Uiso R
H131 H 0.3426 0.5001 0.2496 0.1179 1.0000 Uiso R
H132 H 0.3205 0.3903 0.2048 0.1172 1.0000 Uiso R
H133 H 0.2958 0.4236 0.2672 0.1183 1.0000 Uiso R
H141 H 0.4490 0.4413 0.2893 0.1136 1.0000 Uiso R
H142 H 0.4720 0.3290 0.3309 0.1154 1.0000 Uiso R
H143 H 0.4279 0.3326 0.2440 0.1140 1.0000 Uiso R
H171 H 0.3539 -0.1541 0.2145 0.0512 1.0000 Uiso R
H181 H 0.3395 -0.3019 0.2779 0.0577 1.0000 Uiso R
H191 H 0.3320 -0.2802 0.3916 0.0493 1.0000 Uiso R
H211 H 0.3795 0.1115 0.2838 0.0627 1.0000 Uiso R
H221 H 0.2741 0.1028 0.2111 0.1261 1.0000 Uiso R
H222 H 0.3088 0.1518 0.1635 0.1250 1.0000 Uiso R
H223 H 0.2874 0.0317 0.1519 0.1238 1.0000 Uiso R
H231 H 0.4436 -0.0022 0.2486 0.1258 1.0000 Uiso R
H232 H 0.3873 -0.0148 0.1698 0.1254 1.0000 Uiso R
H233 H 0.4167 0.1016 0.1964 0.1250 1.0000 Uiso R
H241 H 0.3491 -0.0350 0.4916 0.0425 1.0000 Uiso R
H251 H 0.2651 -0.1058 0.5092 0.0752 1.0000 Uiso R
H252 H 0.2453 -0.0577 0.4266 0.0760 1.0000 Uiso R
H253 H 0.2530 -0.1864 0.4409 0.0759 1.0000 Uiso R
H261 H 0.4139 -0.1866 0.5369 0.0631 1.0000 Uiso R
H262 H 0.3686 -0.1767 0.5767 0.0632 1.0000 Uiso R
H263 H 0.3557 -0.2626 0.5118 0.0629 1.0000 Uiso R
H271 H 0.4730 0.1200 0.4041 0.0427 1.0000 Uiso R
H272 H 0.4847 0.2010 0.4712 0.0440 1.0000 Uiso R
H291 H 0.5194 0.1273 0.6038 0.0798 1.0000 Uiso R
H292 H 0.4973 0.0136 0.6145 0.0798 1.0000 Uiso R
H293 H 0.4502 0.1056 0.5744 0.0780 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . B1 N2 . 104.71(8) yes
N1 . B1 C27 . 129.19(9) yes
N2 . B1 C27 . 126.08(9) yes
B1 . N1 C2 . 108.16(8) yes
B1 . N1 C15 . 131.22(8) yes
C2 . N1 C15 . 120.04(8) yes
B1 . N2 C1 . 108.52(8) yes
B1 . N2 C3 . 129.51(8) yes
C1 . N2 C3 . 120.72(8) yes
N2 . C1 C2 . 109.11(9) yes
N2 . C1 H11 . 122.0 no
C2 . C1 H11 . 128.9 no
N1 . C2 C1 . 109.49(9) yes
N1 . C2 H21 . 121.7 no
C1 . C2 H21 . 128.8 no
N2 . C3 C4 . 119.83(9) yes
N2 . C3 C8 . 118.41(9) yes
C4 . C3 C8 . 121.75(9) yes
C3 . C4 C5 . 118.00(10) yes
C3 . C4 C9 . 121.87(9) yes
C5 . C4 C9 . 120.12(10) yes
C4 . C5 C6 . 120.88(12) yes
C4 . C5 H51 . 120.3 no
C6 . C5 H51 . 118.8 no
C5 . C6 C7 . 120.30(10) yes
C5 . C6 H61 . 120.4 no
C7 . C6 H61 . 119.3 no
C6 . C7 C8 . 121.25(11) yes
C6 . C7 H71 . 120.4 no
C8 . C7 H71 . 118.3 no
C3 . C8 C7 . 117.80(11) yes
C3 . C8 C12 . 121.90(10) yes
C7 . C8 C12 . 120.30(11) yes
C4 . C9 C10 . 110.95(10) yes
C4 . C9 C11 . 112.77(10) yes
C10 . C9 C11 . 110.05(12) yes
C4 . C9 H91 . 107.9 no
C10 . C9 H91 . 108.3 no
C11 . C9 H91 . 106.7 no
C9 . C10 H101 . 109.7 no
C9 . C10 H102 . 108.1 no
H101 . C10 H102 . 110.2 no
C9 . C10 H103 . 109.4 no
H101 . C10 H103 . 109.6 no
H102 . C10 H103 . 109.8 no
C9 . C11 H111 . 110.6 no
C9 . C11 H112 . 108.6 no
H111 . C11 H112 . 109.4 no
C9 . C11 H113 . 111.6 no
H111 . C11 H113 . 108.2 no
H112 . C11 H113 . 108.3 no
C8 . C12 C13 . 111.51(12) yes
C8 . C12 C14 . 111.94(11) yes
C13 . C12 C14 . 111.61(15) yes
C8 . C12 H121 . 107.5 no
C13 . C12 H121 . 106.6 no
C14 . C12 H121 . 107.3 no
C12 . C13 H131 . 108.3 no
C12 . C13 H132 . 108.7 no
H131 . C13 H132 . 109.5 no
C12 . C13 H133 . 109.1 no
H131 . C13 H133 . 110.4 no
H132 . C13 H133 . 110.8 no
C12 . C14 H141 . 107.2 no
C12 . C14 H142 . 110.6 no
H141 . C14 H142 . 110.0 no
C12 . C14 H143 . 109.3 no
H141 . C14 H143 . 110.0 no
H142 . C14 H143 . 109.7 no
N1 . C15 C16 . 118.87(9) yes
N1 . C15 C20 . 119.88(9) yes
C16 . C15 C20 . 121.21(9) yes
C15 . C16 C17 . 118.34(10) yes
C15 . C16 C21 . 121.41(10) yes
C17 . C16 C21 . 120.24(10) yes
C16 . C17 C18 . 121.23(11) yes
C16 . C17 H171 . 119.4 no
C18 . C17 H171 . 119.4 no
C17 . C18 C19 . 119.92(10) yes
C17 . C18 H181 . 120.3 no
C19 . C18 H181 . 119.8 no
C18 . C19 C20 . 121.13(11) yes
C18 . C19 H191 . 119.0 no
C20 . C19 H191 . 119.9 no
C15 . C20 C19 . 118.14(10) yes
C15 . C20 C24 . 121.75(9) yes
C19 . C20 C24 . 120.08(10) yes
C16 . C21 C22 . 110.93(13) yes
C16 . C21 C23 . 112.73(12) yes
C22 . C21 C23 . 110.58(13) yes
C16 . C21 H211 . 107.5 no
C22 . C21 H211 . 109.8 no
C23 . C21 H211 . 105.1 no
C21 . C22 H221 . 109.9 no
C21 . C22 H222 . 109.8 no
H221 . C22 H222 . 110.2 no
C21 . C22 H223 . 108.6 no
H221 . C22 H223 . 109.5 no
H222 . C22 H223 . 108.8 no
C21 . C23 H231 . 111.3 no
C21 . C23 H232 . 105.8 no
H231 . C23 H232 . 110.0 no
C21 . C23 H233 . 107.0 no
H231 . C23 H233 . 112.1 no
H232 . C23 H233 . 110.4 no
C20 . C24 C25 . 110.82(9) yes
C20 . C24 C26 . 111.99(9) yes
C25 . C24 C26 . 109.78(9) yes
C20 . C24 H241 . 107.7 no
C25 . C24 H241 . 108.2 no
C26 . C24 H241 . 108.2 no
C24 . C25 H251 . 109.8 no
C24 . C25 H252 . 108.8 no
H251 . C25 H252 . 109.2 no
C24 . C25 H253 . 108.8 no
H251 . C25 H253 . 109.1 no
H252 . C25 H253 . 111.0 no
C24 . C26 H261 . 111.9 no
C24 . C26 H262 . 110.1 no
H261 . C26 H262 . 108.3 no
C24 . C26 H263 . 109.8 no
H261 . C26 H263 . 108.8 no
H262 . C26 H263 . 107.8 no
B1 . C27 C28 . 113.38(9) yes
B1 . C27 H271 . 107.1 no
C28 . C27 H271 . 112.2 no
B1 . C27 H272 . 107.9 no
C28 . C27 H272 . 107.7 no
H271 . C27 H272 . 108.4 no
C27 . C28 C28 2_656 123.99(13) yes
C27 . C28 C29 . 113.23(9) yes
C28 2_656 C28 C29 . 122.79(13) yes
C28 . C29 H291 . 108.3 no
C28 . C29 H292 . 112.3 no
H291 . C29 H292 . 107.7 no
C28 . C29 H293 . 110.5 no
H291 . C29 H293 . 108.8 no
H292 . C29 H293 . 109.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.4337(13) yes
B1 N2 . 1.4295(13) yes
B1 C27 . 1.5790(14) yes
N1 C2 . 1.3987(12) yes
N1 C15 . 1.4351(12) yes
N2 C1 . 1.3986(12) yes
N2 C3 . 1.4357(12) yes
C1 C2 . 1.3427(14) yes
C1 H11 . 0.965 no
C2 H21 . 0.976 no
C3 C4 . 1.4021(15) yes
C3 C8 . 1.4044(15) yes
C4 C5 . 1.4005(15) yes
C4 C9 . 1.5203(16) yes
C5 C6 . 1.3820(19) yes
C5 H51 . 0.951 no
C6 C7 . 1.376(2) yes
C6 H61 . 0.967 no
C7 C8 . 1.3991(15) yes
C7 H71 . 0.949 no
C8 C12 . 1.5122(17) yes
C9 C10 . 1.5292(17) yes
C9 C11 . 1.5258(17) yes
C9 H91 . 0.982 no
C10 H101 . 0.980 no
C10 H102 . 0.973 no
C10 H103 . 0.996 no
C11 H111 . 0.989 no
C11 H112 . 0.979 no
C11 H113 . 0.985 no
C12 C13 . 1.5254(19) yes
C12 C14 . 1.525(2) yes
C12 H121 . 0.978 no
C13 H131 . 0.993 no
C13 H132 . 0.976 no
C13 H133 . 0.983 no
C14 H141 . 0.976 no
C14 H142 . 0.994 no
C14 H143 . 0.976 no
C15 C16 . 1.4076(14) yes
C15 C20 . 1.4047(14) yes
C16 C17 . 1.3873(16) yes
C16 C21 . 1.5207(16) yes
C17 C18 . 1.3813(19) yes
C17 H171 . 0.959 no
C18 C19 . 1.3849(18) yes
C18 H181 . 0.957 no
C19 C20 . 1.3934(14) yes
C19 H191 . 0.944 no
C20 C24 . 1.5194(14) yes
C21 C22 . 1.506(2) yes
C21 C23 . 1.525(2) yes
C21 H211 . 0.996 no
C22 H221 . 0.979 no
C22 H222 . 0.976 no
C22 H223 . 0.971 no
C23 H231 . 0.977 no
C23 H232 . 0.990 no
C23 H233 . 0.981 no
C24 C25 . 1.5292(17) yes
C24 C26 . 1.5298(16) yes
C24 H241 . 0.990 no
C25 H251 . 0.980 no
C25 H252 . 0.994 no
C25 H253 . 0.994 no
C26 H261 . 0.976 no
C26 H262 . 0.976 no
C26 H263 . 1.004 no
C27 C28 . 1.5161(14) yes
C27 H271 . 0.979 no
C27 H272 . 0.987 no
C28 C28 2_656 1.334(2) yes
C28 C29 . 1.5059(17) yes
C29 H291 . 0.957 no
C29 H292 . 0.986 no
C29 H293 . 0.973 no
