#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105902.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_7105902
loop_
_publ_author_name
'Ming-Qing Hua'
'Lian Wang'
'Han-Feng Cui'
'Jing Nie'
'Xiao-Ling Zhang'
'Jun-An Ma'
_publ_section_title
;
 A Powerful Synergistic Effect for Highly Efficient Diastereo- and
 Enantioselective Phase-Transfer Catalyzed Conjugate Additions
;
_journal_name_full               Chem.Commun.
_journal_page_first              1631
_journal_paper_doi               10.1039/c0cc04321d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C20 H20 Br N2 O2'
_chemical_formula_weight         400.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.7450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   18.2314(8)
_cell_length_b                   7.6297(3)
_cell_length_c                   18.9377(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2429.38(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12488
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    2.129
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1025
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          1.672
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1054P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                6285
_reflns_number_total             8232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04321D.TXT
_cod_data_source_block           090726c
_cod_database_code               7105902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Br1 Br 0.92554(4) 0.34777(12) 0.97690(4) 0.0711(3) Uani 1 1 d . . .
Br2 Br 0.19159(5) 0.15968(12) 0.22277(5) 0.0790(3) Uani 1 1 d . . .
O1 O 0.6043(3) -0.0096(6) 0.9597(3) 0.0527(11) Uani 1 1 d . . .
O2 O 0.7375(3) 0.0600(7) 0.8951(3) 0.0608(12) Uani 1 1 d . . .
O3 O 0.8106(2) 0.0042(6) 1.0168(2) 0.0488(10) Uani 1 1 d . . .
O4 O 0.2207(3) 0.3792(9) 0.7927(4) 0.0880(18) Uani 1 1 d . . .
O5 O 0.2234(3) 0.2158(11) 0.7024(4) 0.100(2) Uani 1 1 d . . .
O6 O 0.2034(3) 0.7084(6) 0.4801(3) 0.0697(15) Uani 1 1 d . . .
O7 O 0.2955(3) 0.5341(8) 0.3726(3) 0.0747(16) Uani 1 1 d . . .
O8 O 0.1699(3) 0.5723(6) 0.2931(2) 0.0570(12) Uani 1 1 d . . .
O9 O 0.4523(3) 0.6896(8) 0.8753(3) 0.0729(14) Uani 1 1 d . . .
H9 H 0.4743 0.6706 0.8456 0.109 Uiso 1 1 calc R . .
O10 O 0.3426(3) 0.8092(9) 0.8679(3) 0.0768(16) Uani 1 1 d . . .
H10 H 0.2957 0.7817 0.8460 0.115 Uiso 1 1 calc R . .
N1 N 0.6371(2) 0.2682(6) 0.9443(3) 0.0350(10) Uani 1 1 d . . .
N2 N 0.2541(3) 0.2830(9) 0.7655(4) 0.0632(17) Uani 1 1 d . . .
N3 N 0.2392(3) 0.4280(6) 0.4860(3) 0.0372(11) Uani 1 1 d . . .
N4 N 0.3827(3) 0.7300(7) 0.8389(3) 0.0491(12) Uani 1 1 d . . .
C1 C 0.9115(3) 0.4332(8) 1.0659(4) 0.0448(14) Uani 1 1 d . . .
C2 C 0.9796(4) 0.4786(10) 1.1284(4) 0.0611(18) Uani 1 1 d . . .
H2 H 1.0293 0.4700 1.1256 0.073 Uiso 1 1 calc R . .
C3 C 0.9733(5) 0.5347(11) 1.1928(5) 0.073(2) Uani 1 1 d . . .
H3 H 1.0188 0.5678 1.2343 0.088 Uiso 1 1 calc R . .
C4 C 0.8992(4) 0.5439(13) 1.1983(5) 0.079(2) Uani 1 1 d . . .
H4 H 0.8953 0.5785 1.2438 0.095 Uiso 1 1 calc R . .
C5 C 0.8316(4) 0.5008(10) 1.1353(4) 0.0596(18) Uani 1 1 d . . .
H5 H 0.7822 0.5087 1.1387 0.072 Uiso 1 1 calc R . .
C6 C 0.8359(3) 0.4453(8) 1.0660(3) 0.0413(13) Uani 1 1 d . . .
C7 C 0.7599(3) 0.4126(7) 0.9955(3) 0.0357(12) Uani 1 1 d . . .
H7 H 0.7727 0.4231 0.9500 0.043 Uiso 1 1 calc R . .
C8 C 0.7214(3) 0.2330(7) 0.9933(3) 0.0316(11) Uani 1 1 d . . .
H8 H 0.7260 0.2004 1.0449 0.038 Uiso 1 1 calc R . .
C9 C 0.6205(3) 0.4556(7) 0.9231(3) 0.0372(12) Uani 1 1 d . . .
H9A H 0.5715 0.4909 0.9290 0.045 Uiso 1 1 calc R . .
C10 C 0.6928(3) 0.5401(7) 0.9872(3) 0.0405(13) Uani 1 1 d . . .
H10A H 0.7039 0.6557 0.9724 0.049 Uiso 1 1 calc R . .
H10B H 0.6842 0.5494 1.0345 0.049 Uiso 1 1 calc R . .
C11 C 0.7551(3) 0.0906(7) 0.9607(3) 0.0375(12) Uani 1 1 d . . .
C12 C 0.8565(4) -0.1251(10) 0.9930(5) 0.069(2) Uani 1 1 d . . .
H12A H 0.8207 -0.2019 0.9552 0.104 Uiso 1 1 calc R . .
H12B H 0.8893 -0.1924 1.0367 0.104 Uiso 1 1 calc R . .
H12C H 0.8895 -0.0653 0.9717 0.104 Uiso 1 1 calc R . .
C13 C 0.5826(3) 0.1384(8) 0.9340(3) 0.0398(13) Uani 1 1 d . . .
C14 C 0.4981(3) 0.1803(7) 0.8902(3) 0.0376(12) Uani 1 1 d . . .
C15 C 0.4624(4) 0.1255(9) 0.8147(3) 0.0486(15) Uani 1 1 d . . .
H15 H 0.4922 0.0675 0.7917 0.058 Uiso 1 1 calc R . .
C16 C 0.3814(4) 0.1579(10) 0.7734(4) 0.0530(15) Uani 1 1 d . . .
H16 H 0.3566 0.1211 0.7228 0.064 Uiso 1 1 calc R . .
C17 C 0.3391(3) 0.2453(8) 0.8089(3) 0.0437(14) Uani 1 1 d . . .
C18 C 0.3725(4) 0.2977(8) 0.8837(4) 0.0476(15) Uani 1 1 d . . .
H18 H 0.3422 0.3543 0.9066 0.057 Uiso 1 1 calc R . .
C19 C 0.4545(3) 0.2637(8) 0.9254(3) 0.0433(14) Uani 1 1 d . . .
H19 H 0.4787 0.2977 0.9764 0.052 Uiso 1 1 calc R . .
C20 C 0.6144(3) 0.5007(8) 0.8428(3) 0.0419(13) Uani 1 1 d . . .
C21 C 0.6125(3) 0.3778(9) 0.7895(3) 0.0495(15) Uani 1 1 d . . .
H21 H 0.6159 0.2595 0.8022 0.059 Uiso 1 1 calc R . .
C22 C 0.6055(5) 0.4278(11) 0.7164(4) 0.0649(19) Uani 1 1 d . . .
H22 H 0.6050 0.3439 0.6806 0.078 Uiso 1 1 calc R . .
C23 C 0.5992(4) 0.6048(13) 0.6977(5) 0.077(3) Uani 1 1 d . . .
H23 H 0.5926 0.6394 0.6485 0.092 Uiso 1 1 calc R . .
C24 C 0.6027(4) 0.7279(11) 0.7509(4) 0.0647(19) Uani 1 1 d . . .
H24 H 0.6004 0.8462 0.7384 0.078 Uiso 1 1 calc R . .
C25 C 0.6097(4) 0.6783(9) 0.8234(4) 0.0537(16) Uani 1 1 d . . .
H25 H 0.6113 0.7631 0.8592 0.064 Uiso 1 1 calc R . .
C26 C 0.1006(4) 0.1274(9) 0.2484(4) 0.0537(16) Uani 1 1 d . . .
C27 C 0.0315(5) 0.0740(10) 0.1911(4) 0.0656(19) Uani 1 1 d . . .
H27 H 0.0306 0.0491 0.1427 0.079 Uiso 1 1 calc R . .
C28 C -0.0367(5) 0.0572(12) 0.2056(5) 0.081(3) Uani 1 1 d . . .
H28 H -0.0838 0.0231 0.1664 0.097 Uiso 1 1 calc R . .
C29 C -0.0357(4) 0.0898(15) 0.2760(5) 0.084(3) Uani 1 1 d . . .
H29 H -0.0817 0.0760 0.2856 0.101 Uiso 1 1 calc R . .
C30 C 0.0347(4) 0.1442(13) 0.3341(4) 0.072(2) Uani 1 1 d . . .
H30 H 0.0350 0.1692 0.3823 0.086 Uiso 1 1 calc R . .
C31 C 0.1057(3) 0.1624(9) 0.3214(4) 0.0473(14) Uani 1 1 d . . .
C32 C 0.1836(3) 0.2155(8) 0.3880(3) 0.0441(14) Uani 1 1 d . . .
H32 H 0.2288 0.1783 0.3758 0.053 Uiso 1 1 calc R . .
C33 C 0.1900(3) 0.4139(8) 0.4036(3) 0.0389(13) Uani 1 1 d . . .
H33 H 0.1370 0.4615 0.3935 0.047 Uiso 1 1 calc R . .
C34 C 0.2573(3) 0.2528(7) 0.5234(3) 0.0368(12) Uani 1 1 d . . .
H34 H 0.2490 0.2572 0.5715 0.044 Uiso 1 1 calc R . .
C35 C 0.1938(4) 0.1397(8) 0.4671(4) 0.0468(14) Uani 1 1 d . . .
H35A H 0.1446 0.1477 0.4753 0.056 Uiso 1 1 calc R . .
H35B H 0.2105 0.0181 0.4716 0.056 Uiso 1 1 calc R . .
C36 C 0.2269(4) 0.5128(8) 0.3564(3) 0.0460(14) Uani 1 1 d . . .
C37 C 0.1986(5) 0.6643(15) 0.2409(4) 0.087(3) Uani 1 1 d . . .
H37A H 0.2337 0.7573 0.2679 0.131 Uiso 1 1 calc R . .
H37B H 0.1543 0.7123 0.1990 0.131 Uiso 1 1 calc R . .
H37C H 0.2268 0.5836 0.2215 0.131 Uiso 1 1 calc R . .
C38 C 0.2369(4) 0.5831(8) 0.5202(4) 0.0457(14) Uani 1 1 d . . .
C39 C 0.2755(3) 0.6039(7) 0.6046(3) 0.0423(14) Uani 1 1 d . . .
C40 C 0.2327(4) 0.6906(10) 0.6398(4) 0.0571(17) Uani 1 1 d . . .
H40 H 0.1801 0.7222 0.6117 0.069 Uiso 1 1 calc R . .
C41 C 0.2672(4) 0.7307(10) 0.7162(4) 0.0570(17) Uani 1 1 d . . .
H41 H 0.2380 0.7879 0.7402 0.068 Uiso 1 1 calc R . .
C42 C 0.3461(3) 0.6852(8) 0.7576(3) 0.0435(14) Uani 1 1 d . . .
C43 C 0.3899(4) 0.6017(8) 0.7239(4) 0.0464(15) Uani 1 1 d . . .
H43 H 0.4429 0.5737 0.7522 0.056 Uiso 1 1 calc R . .
C44 C 0.3548(4) 0.5589(8) 0.6470(3) 0.0475(14) Uani 1 1 d . . .
H44 H 0.3841 0.5001 0.6236 0.057 Uiso 1 1 calc R . .
C45 C 0.3414(3) 0.1887(7) 0.5399(3) 0.0358(12) Uani 1 1 d . . .
C46 C 0.3640(4) 0.0323(8) 0.5801(4) 0.0479(15) Uani 1 1 d . . .
H46 H 0.3277 -0.0286 0.5944 0.058 Uiso 1 1 calc R . .
C47 C 0.4400(4) -0.0336(9) 0.5992(4) 0.0611(18) Uani 1 1 d . . .
H47 H 0.4542 -0.1394 0.6253 0.073 Uiso 1 1 calc R . .
C48 C 0.4941(4) 0.0561(10) 0.5797(4) 0.0558(17) Uani 1 1 d . . .
H48 H 0.5456 0.0136 0.5940 0.067 Uiso 1 1 calc R . .
C49 C 0.4722(4) 0.2092(9) 0.5390(3) 0.0510(16) Uani 1 1 d . . .
H49 H 0.5086 0.2694 0.5246 0.061 Uiso 1 1 calc R . .
C50 C 0.3951(4) 0.2748(8) 0.5190(3) 0.0453(14) Uani 1 1 d . . .
H50 H 0.3805 0.3784 0.4912 0.054 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'
Br Br -0.2901 2.4595 '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
C11 O3 C12 115.8(5) . . ?
C36 O8 C37 114.5(5) . . ?
C13 N1 C8 118.7(4) . . ?
C13 N1 C9 126.9(5) . . ?
C8 N1 C9 113.4(4) . . ?
O4 N2 O5 124.4(7) . . ?
O4 N2 C17 118.9(7) . . ?
O5 N2 C17 116.7(7) . . ?
C38 N3 C33 116.8(5) . . ?
C38 N3 C34 126.8(4) . . ?
C33 N3 C34 111.7(4) . . ?
O9 N4 O10 122.5(5) . . ?
O9 N4 C42 119.0(5) . . ?
O10 N4 C42 118.4(5) . . ?
C6 C1 C2 123.0(6) . . ?
C6 C1 Br1 119.8(4) . . ?
C2 C1 Br1 117.2(5) . . ?
C3 C2 C1 119.6(7) . . ?
C2 C3 C4 120.7(7) . . ?
C5 C4 C3 119.2(7) . . ?
C4 C5 C6 121.5(6) . . ?
C1 C6 C5 115.9(5) . . ?
C1 C6 C7 123.7(5) . . ?
C5 C6 C7 120.3(5) . . ?
C10 C7 C6 114.0(5) . . ?
C10 C7 C8 103.1(4) . . ?
C6 C7 C8 114.9(4) . . ?
N1 C8 C11 111.5(4) . . ?
N1 C8 C7 102.0(4) . . ?
C11 C8 C7 113.9(4) . . ?
N1 C9 C20 114.6(5) . . ?
N1 C9 C10 99.6(4) . . ?
C20 C9 C10 113.6(5) . . ?
C7 C10 C9 102.8(4) . . ?
O2 C11 O3 124.0(5) . . ?
O2 C11 C8 126.2(5) . . ?
O3 C11 C8 109.8(5) . . ?
O1 C13 N1 120.3(5) . . ?
O1 C13 C14 121.7(5) . . ?
N1 C13 C14 117.9(5) . . ?
C19 C14 C15 120.8(5) . . ?
C19 C14 C13 120.1(5) . . ?
C15 C14 C13 119.0(5) . . ?
C14 C15 C16 119.7(6) . . ?
C17 C16 C15 118.8(6) . . ?
C18 C17 C16 122.6(5) . . ?
C18 C17 N2 118.1(6) . . ?
C16 C17 N2 119.3(6) . . ?
C17 C18 C19 118.3(6) . . ?
C14 C19 C18 119.8(5) . . ?
C21 C20 C25 119.2(6) . . ?
C21 C20 C9 123.6(5) . . ?
C25 C20 C9 117.1(6) . . ?
C20 C21 C22 120.8(7) . . ?
C23 C22 C21 119.0(8) . . ?
C24 C23 C22 120.5(7) . . ?
C23 C24 C25 120.4(7) . . ?
C24 C25 C20 120.0(7) . . ?
C27 C26 C31 122.7(7) . . ?
C27 C26 Br2 117.2(5) . . ?
C31 C26 Br2 120.0(5) . . ?
C26 C27 C28 119.5(7) . . ?
C29 C28 C27 120.8(7) . . ?
C28 C29 C30 119.4(8) . . ?
C29 C30 C31 121.4(7) . . ?
C26 C31 C30 116.2(6) . . ?
C26 C31 C32 123.8(5) . . ?
C30 C31 C32 120.0(6) . . ?
C33 C32 C31 113.1(5) . . ?
C33 C32 C35 102.1(5) . . ?
C31 C32 C35 114.9(5) . . ?
N3 C33 C36 111.3(5) . . ?
N3 C33 C32 104.2(4) . . ?
C36 C33 C32 113.3(5) . . ?
N3 C34 C35 102.1(4) . . ?
N3 C34 C45 114.0(5) . . ?
C35 C34 C45 113.5(5) . . ?
C34 C35 C32 104.1(5) . . ?
O7 C36 O8 124.8(6) . . ?
O7 C36 C33 125.7(5) . . ?
O8 C36 C33 109.5(5) . . ?
O6 C38 N3 119.0(5) . . ?
O6 C38 C39 119.9(5) . . ?
N3 C38 C39 121.1(5) . . ?
C40 C39 C44 119.6(6) . . ?
C40 C39 C38 116.8(5) . . ?
C44 C39 C38 123.1(6) . . ?
C39 C40 C41 120.3(6) . . ?
C40 C41 C42 119.5(6) . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 N4 119.4(5) . . ?
C41 C42 N4 119.2(5) . . ?
C42 C43 C44 119.2(6) . . ?
C43 C44 C39 120.1(6) . . ?
C50 C45 C46 118.8(5) . . ?
C50 C45 C34 124.5(5) . . ?
C46 C45 C34 116.7(5) . . ?
C47 C46 C45 120.6(6) . . ?
C48 C47 C46 120.2(6) . . ?
C47 C48 C49 119.8(6) . . ?
C48 C49 C50 120.0(6) . . ?
C45 C50 C49 120.6(6) . . ?
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
Br1 C1 1.914(7) . ?
Br2 C26 1.917(7) . ?
O1 C13 1.232(8) . ?
O2 C11 1.179(7) . ?
O3 C11 1.325(7) . ?
O3 C12 1.473(8) . ?
O4 N2 1.190(9) . ?
O5 N2 1.221(9) . ?
O6 C38 1.226(7) . ?
O7 C36 1.178(7) . ?
O8 C36 1.326(7) . ?
O8 C37 1.463(8) . ?
O9 N4 1.226(7) . ?
O10 N4 1.229(7) . ?
N1 C13 1.362(7) . ?
N1 C8 1.481(6) . ?
N1 C9 1.484(7) . ?
N2 C17 1.474(8) . ?
N3 C38 1.357(8) . ?
N3 C33 1.473(7) . ?
N3 C34 1.488(7) . ?
N4 C42 1.462(8) . ?
C1 C6 1.383(8) . ?
C1 C2 1.388(9) . ?
C2 C3 1.338(11) . ?
C3 C4 1.397(12) . ?
C4 C5 1.383(9) . ?
C5 C6 1.409(9) . ?
C6 C7 1.527(7) . ?
C7 C10 1.523(8) . ?
C7 C8 1.532(8) . ?
C8 C11 1.494(8) . ?
C9 C20 1.521(8) . ?
C9 C10 1.546(8) . ?
C13 C14 1.476(8) . ?
C14 C19 1.374(8) . ?
C14 C15 1.387(8) . ?
C15 C16 1.401(9) . ?
C16 C17 1.376(9) . ?
C17 C18 1.368(9) . ?
C18 C19 1.420(8) . ?
C20 C21 1.368(9) . ?
C20 C25 1.398(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.389(13) . ?
C23 C24 1.360(12) . ?
C24 C25 1.381(10) . ?
C26 C27 1.368(9) . ?
C26 C31 1.374(9) . ?
C27 C28 1.379(12) . ?
C28 C29 1.350(13) . ?
C29 C30 1.393(11) . ?
C30 C31 1.412(9) . ?
C31 C32 1.545(8) . ?
C32 C33 1.538(9) . ?
C32 C35 1.549(9) . ?
C33 C36 1.512(8) . ?
C34 C35 1.504(8) . ?
C34 C45 1.523(8) . ?
C38 C39 1.485(9) . ?
C39 C40 1.377(9) . ?
C39 C44 1.399(9) . ?
C40 C41 1.371(10) . ?
C41 C42 1.390(9) . ?
C42 C43 1.359(8) . ?
C43 C44 1.384(9) . ?
C45 C50 1.359(8) . ?
C45 C46 1.389(8) . ?
C46 C47 1.384(9) . ?
C47 C48 1.363(10) . ?
C48 C49 1.371(10) . ?
C49 C50 1.400(9) . ?
