#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104947.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_7104947
loop_
_publ_author_name
'Shimada, Shigeru'
'Maruyama, Junpei'
'Choe, Yoong-Kee'
'Yamashita, Takashi'
_publ_section_title
;
 A unique Bi-Bi bond forming reaction using organobismuth oxides and
 phosphorus compounds bearing a P(=O)H group.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6168
_journal_page_last               6170
_journal_paper_doi               10.1039/b914316e
_journal_year                    2009
_chemical_formula_moiety         'C30 H31 Bi N O2 P '
_chemical_formula_sum            'C30 H31 Bi N O2 P'
_chemical_formula_weight         677.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-01-13
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.403(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.6960(6)
_cell_length_b                   11.9372(5)
_cell_length_c                   18.0921(8)
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.3
_cell_volume                     2643.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '8.366 [pixels/mm]'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15606
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_exptl_absorpt_coefficient_mu    6.746
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1328.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5873
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.3000σ(Fo²) + 0.0500]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                5205
_reflns_number_total             5874
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b914316e.txt
_cod_data_source_block           compound-4
_cod_original_formula_sum        'C30 H31 Bi N O2 P '
_cod_database_code               7104947
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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
Bi(1) Bi 0.239610(10) 0.162030(10) 0.162200(10) 0.01890(2) Uani 1.00 1 d . . .
P(1) P 0.39505(6) 0.25672(6) 0.05144(4) 0.02325(16) Uani 1.00 1 d . . .
O(1) O 0.38400(15) 0.16672(16) 0.10996(11) 0.0251(4) Uani 1.00 1 d . . .
O(2) O 0.32209(18) 0.35482(18) 0.04458(13) 0.0371(6) Uani 1.00 1 d . . .
N(1) N 0.12003(17) 0.06140(19) 0.23407(12) 0.0212(5) Uani 1.00 1 d . . .
C(1) C 0.1836(2) 0.0037(2) 0.09841(15) 0.0233(6) Uani 1.00 1 d . . .
C(2) C 0.2292(2) -0.0389(2) 0.04230(16) 0.0293(7) Uani 1.00 1 d . . .
C(3) C 0.1862(2) -0.1349(2) 0.00267(18) 0.0384(8) Uani 1.00 1 d . . .
C(4) C 0.0983(3) -0.1883(2) 0.01822(19) 0.0417(9) Uani 1.00 1 d . . .
C(5) C 0.0525(2) -0.1459(2) 0.07403(17) 0.0345(8) Uani 1.00 1 d . . .
C(6) C 0.0942(2) -0.0490(2) 0.11415(15) 0.0258(6) Uani 1.00 1 d . . .
C(7) C 0.0404(2) -0.0009(2) 0.17245(15) 0.0269(6) Uani 1.00 1 d . . .
C(8) C 0.1941(2) -0.0216(2) 0.28393(15) 0.0244(6) Uani 1.00 1 d . . .
C(9) C 0.3119(2) 0.0162(2) 0.31046(15) 0.0228(6) Uani 1.00 1 d . . .
C(10) C 0.3795(2) -0.0244(2) 0.37910(15) 0.0270(7) Uani 1.00 1 d . . .
C(11) C 0.4896(2) 0.0035(2) 0.40039(16) 0.0298(7) Uani 1.00 1 d . . .
C(12) C 0.5324(2) 0.0732(2) 0.35488(16) 0.0300(7) Uani 1.00 1 d . . .
C(13) C 0.4657(2) 0.1159(2) 0.28736(16) 0.0266(7) Uani 1.00 1 d . . .
C(14) C 0.3559(2) 0.0865(2) 0.26458(14) 0.0216(6) Uani 1.00 1 d . . .
C(15) C 0.0645(2) 0.1406(2) 0.27839(16) 0.0270(7) Uani 1.00 1 d . . .
C(16) C 0.0129(2) 0.2372(2) 0.22640(18) 0.0342(8) Uani 1.00 1 d . . .
C(17) C -0.0237(2) 0.0798(2) 0.30737(19) 0.0373(8) Uani 1.00 1 d . . .
C(18) C 0.1506(2) 0.1889(2) 0.34677(17) 0.0341(8) Uani 1.00 1 d . . .
C(19) C 0.3738(2) 0.1851(2) -0.03966(15) 0.0228(6) Uani 1.00 1 d . . .
C(20) C 0.4551(2) 0.1202(2) -0.05682(16) 0.0262(6) Uani 1.00 1 d . . .
C(21) C 0.4343(2) 0.0600(2) -0.12463(17) 0.0324(7) Uani 1.00 1 d . . .
C(22) C 0.3322(2) 0.0640(2) -0.17542(17) 0.0370(8) Uani 1.00 1 d . . .
C(23) C 0.2514(2) 0.1285(3) -0.15937(18) 0.0406(8) Uani 1.00 1 d . . .
C(24) C 0.2712(2) 0.1898(2) -0.09214(17) 0.0338(8) Uani 1.00 1 d . . .
C(25) C 0.5377(2) 0.2944(2) 0.07762(15) 0.0228(6) Uani 1.00 1 d . . .
C(26) C 0.6122(2) 0.2429(2) 0.13824(15) 0.0246(6) Uani 1.00 1 d . . .
C(27) C 0.7210(2) 0.2755(2) 0.15926(16) 0.0300(7) Uani 1.00 1 d . . .
C(28) C 0.7562(2) 0.3598(2) 0.11949(18) 0.0320(7) Uani 1.00 1 d . . .
C(29) C 0.6840(2) 0.4112(2) 0.05785(18) 0.0325(7) Uani 1.00 1 d . . .
C(30) C 0.5754(2) 0.3771(2) 0.03661(16) 0.0289(7) Uani 1.00 1 d . . .
H(1) H 0.2899 -0.0024 0.0313 0.035 Uiso 1.00 1 c R . .
H(2) H 0.2174 -0.1641 -0.0356 0.046 Uiso 1.00 1 c R . .
H(3) H 0.0690 -0.2540 -0.0092 0.048 Uiso 1.00 1 c R . .
H(4) H -0.0078 -0.1831 0.0850 0.041 Uiso 1.00 1 c R . .
H(5) H 0.0099 -0.0604 0.1949 0.033 Uiso 1.00 1 c R . .
H(6) H -0.0160 0.0490 0.1472 0.033 Uiso 1.00 1 c R . .
H(7) H 0.1683 -0.0348 0.3279 0.029 Uiso 1.00 1 c R . .
H(8) H 0.1914 -0.0893 0.2560 0.029 Uiso 1.00 1 c R . .
H(9) H 0.3502 -0.0710 0.4113 0.033 Uiso 1.00 1 c R . .
H(10) H 0.5357 -0.0255 0.4466 0.035 Uiso 1.00 1 c R . .
H(11) H 0.6079 0.0918 0.3698 0.036 Uiso 1.00 1 c R . .
H(12) H 0.4950 0.1652 0.2566 0.033 Uiso 1.00 1 c R . .
H(13) H -0.0197 0.2879 0.2543 0.043 Uiso 1.00 1 c R . .
H(14) H 0.0676 0.2750 0.2090 0.043 Uiso 1.00 1 c R . .
H(15) H -0.0413 0.2091 0.1836 0.043 Uiso 1.00 1 c R . .
H(16) H -0.0783 0.0515 0.2648 0.047 Uiso 1.00 1 c R . .
H(17) H 0.0085 0.0196 0.3398 0.047 Uiso 1.00 1 c R . .
H(18) H -0.0560 0.1309 0.3352 0.047 Uiso 1.00 1 c R . .
H(19) H 0.1819 0.1303 0.3811 0.041 Uiso 1.00 1 c R . .
H(20) H 0.2061 0.2248 0.3291 0.042 Uiso 1.00 1 c R . .
H(21) H 0.1172 0.2419 0.3725 0.041 Uiso 1.00 1 c R . .
H(22) H 0.5254 0.1171 -0.0216 0.031 Uiso 1.00 1 c R . .
H(23) H 0.4904 0.0161 -0.1360 0.040 Uiso 1.00 1 c R . .
H(24) H 0.3176 0.0222 -0.2217 0.044 Uiso 1.00 1 c R . .
H(25) H 0.1812 0.1308 -0.1947 0.047 Uiso 1.00 1 c R . .
H(26) H 0.2155 0.2353 -0.0818 0.041 Uiso 1.00 1 c R . .
H(27) H 0.5882 0.1847 0.1657 0.030 Uiso 1.00 1 c R . .
H(28) H 0.7711 0.2398 0.2011 0.036 Uiso 1.00 1 c R . .
H(29) H 0.8305 0.3828 0.1346 0.040 Uiso 1.00 1 c R . .
H(30) H 0.7085 0.4689 0.0303 0.041 Uiso 1.00 1 c R . .
H(31) H 0.5259 0.4107 -0.0065 0.036 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Bi Bi -4.108 10.257
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) Bi(1) N(1) 151.51(6) yes . . .
O(1) Bi(1) C(1) 89.28(9) yes . . .
O(1) Bi(1) C(14) 85.78(8) yes . . .
N(1) Bi(1) C(1) 73.32(9) yes . . .
N(1) Bi(1) C(14) 74.81(8) yes . . .
C(1) Bi(1) C(14) 97.87(9) yes . . .
O(1) P(1) O(2) 116.16(13) yes . . .
O(1) P(1) C(19) 106.09(11) yes . . .
O(1) P(1) C(25) 105.18(11) yes . . .
O(2) P(1) C(19) 111.04(12) yes . . .
O(2) P(1) C(25) 112.82(12) yes . . .
C(19) P(1) C(25) 104.67(13) yes . . .
Bi(1) O(1) P(1) 122.21(10) yes . . .
Bi(1) N(1) C(7) 103.37(16) yes . . .
Bi(1) N(1) C(8) 104.86(16) yes . . .
Bi(1) N(1) C(15) 113.38(16) yes . . .
C(7) N(1) C(8) 108.3(2) yes . . .
C(7) N(1) C(15) 112.7(2) yes . . .
C(8) N(1) C(15) 113.4(2) yes . . .
Bi(1) C(1) C(2) 123.3(2) yes . . .
Bi(1) C(1) C(6) 116.3(2) yes . . .
C(2) C(1) C(6) 120.3(2) yes . . .
C(1) C(2) C(3) 119.8(3) yes . . .
C(2) C(3) C(4) 120.4(3) yes . . .
C(3) C(4) C(5) 119.9(3) yes . . .
C(4) C(5) C(6) 120.4(3) yes . . .
C(1) C(6) C(5) 119.1(2) yes . . .
C(1) C(6) C(7) 120.9(2) yes . . .
C(5) C(6) C(7) 119.9(2) yes . . .
N(1) C(7) C(6) 111.7(2) yes . . .
N(1) C(8) C(9) 113.9(2) yes . . .
C(8) C(9) C(10) 120.1(2) yes . . .
C(8) C(9) C(14) 120.5(2) yes . . .
C(10) C(9) C(14) 119.3(2) yes . . .
C(9) C(10) C(11) 120.0(2) yes . . .
C(10) C(11) C(12) 120.4(2) yes . . .
C(11) C(12) C(13) 120.2(2) yes . . .
C(12) C(13) C(14) 119.9(2) yes . . .
Bi(1) C(14) C(9) 117.10(17) yes . . .
Bi(1) C(14) C(13) 122.32(19) yes . . .
C(9) C(14) C(13) 120.2(2) yes . . .
N(1) C(15) C(16) 109.1(2) yes . . .
N(1) C(15) C(17) 111.5(2) yes . . .
N(1) C(15) C(18) 109.1(2) yes . . .
C(16) C(15) C(17) 109.6(2) yes . . .
C(16) C(15) C(18) 108.2(2) yes . . .
C(17) C(15) C(18) 109.3(2) yes . . .
P(1) C(19) C(20) 121.74(18) yes . . .
P(1) C(19) C(24) 119.1(2) yes . . .
C(20) C(19) C(24) 119.0(2) yes . . .
C(19) C(20) C(21) 120.6(2) yes . . .
C(20) C(21) C(22) 119.8(3) yes . . .
C(21) C(22) C(23) 120.1(2) yes . . .
C(22) C(23) C(24) 120.7(2) yes . . .
C(19) C(24) C(23) 119.8(2) yes . . .
P(1) C(25) C(26) 121.6(2) yes . . .
P(1) C(25) C(30) 120.00(19) yes . . .
C(26) C(25) C(30) 118.4(2) yes . . .
C(25) C(26) C(27) 120.8(2) yes . . .
C(26) C(27) C(28) 119.9(2) yes . . .
C(27) C(28) C(29) 120.4(2) yes . . .
C(28) C(29) C(30) 119.3(2) yes . . .
C(25) C(30) C(29) 121.0(2) yes . . .
C(1) C(2) H(1) 120.2 no . . .
C(3) C(2) H(1) 120.0 no . . .
C(2) C(3) H(2) 119.8 no . . .
C(4) C(3) H(2) 119.8 no . . .
C(3) C(4) H(3) 120.0 no . . .
C(5) C(4) H(3) 120.0 no . . .
C(4) C(5) H(4) 119.9 no . . .
C(6) C(5) H(4) 119.7 no . . .
N(1) C(7) H(5) 109.0 no . . .
N(1) C(7) H(6) 108.8 no . . .
C(6) C(7) H(5) 109.0 no . . .
C(6) C(7) H(6) 108.9 no . . .
H(5) C(7) H(6) 109.5 no . . .
N(1) C(8) H(7) 108.4 no . . .
N(1) C(8) H(8) 108.4 no . . .
C(9) C(8) H(7) 108.3 no . . .
C(9) C(8) H(8) 108.3 no . . .
H(7) C(8) H(8) 109.5 no . . .
C(9) C(10) H(9) 120.1 no . . .
C(11) C(10) H(9) 120.0 no . . .
C(10) C(11) H(10) 119.7 no . . .
C(12) C(11) H(10) 119.8 no . . .
C(11) C(12) H(11) 119.9 no . . .
C(13) C(12) H(11) 119.9 no . . .
C(12) C(13) H(12) 120.1 no . . .
C(14) C(13) H(12) 120.0 no . . .
C(15) C(16) H(13) 109.4 no . . .
C(15) C(16) H(14) 109.4 no . . .
C(15) C(16) H(15) 109.6 no . . .
H(13) C(16) H(14) 109.5 no . . .
H(13) C(16) H(15) 109.5 no . . .
H(14) C(16) H(15) 109.5 no . . .
C(15) C(17) H(16) 109.4 no . . .
C(15) C(17) H(17) 109.5 no . . .
C(15) C(17) H(18) 109.5 no . . .
H(16) C(17) H(17) 109.5 no . . .
H(16) C(17) H(18) 109.5 no . . .
H(17) C(17) H(18) 109.5 no . . .
C(15) C(18) H(19) 109.6 no . . .
C(15) C(18) H(20) 109.4 no . . .
C(15) C(18) H(21) 109.4 no . . .
H(19) C(18) H(20) 109.5 no . . .
H(19) C(18) H(21) 109.5 no . . .
H(20) C(18) H(21) 109.5 no . . .
C(19) C(20) H(22) 119.5 no . . .
C(21) C(20) H(22) 119.9 no . . .
C(20) C(21) H(23) 120.0 no . . .
C(22) C(21) H(23) 120.1 no . . .
C(21) C(22) H(24) 119.9 no . . .
C(23) C(22) H(24) 120.0 no . . .
C(22) C(23) H(25) 119.6 no . . .
C(24) C(23) H(25) 119.7 no . . .
C(19) C(24) H(26) 119.9 no . . .
C(23) C(24) H(26) 120.3 no . . .
C(25) C(26) H(27) 119.4 no . . .
C(27) C(26) H(27) 119.7 no . . .
C(26) C(27) H(28) 120.0 no . . .
C(28) C(27) H(28) 120.1 no . . .
C(27) C(28) H(29) 119.7 no . . .
C(29) C(28) H(29) 119.8 no . . .
C(28) C(29) H(30) 120.3 no . . .
C(30) C(29) H(30) 120.4 no . . .
C(25) C(30) H(31) 119.3 no . . .
C(29) C(30) H(31) 119.7 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Bi(1) O(1) 2.275(2) yes . .
Bi(1) N(1) 2.547(2) yes . .
Bi(1) C(1) 2.230(2) yes . .
Bi(1) C(14) 2.230(2) yes . .
P(1) O(1) 1.541(2) yes . .
P(1) O(2) 1.478(2) yes . .
P(1) C(19) 1.812(2) yes . .
P(1) C(25) 1.803(2) yes . .
N(1) C(7) 1.489(3) yes . .
N(1) C(8) 1.492(3) yes . .
N(1) C(15) 1.528(3) yes . .
C(1) C(2) 1.392(4) yes . .
C(1) C(6) 1.392(4) yes . .
C(2) C(3) 1.385(4) yes . .
C(3) C(4) 1.378(5) yes . .
C(4) C(5) 1.388(5) yes . .
C(5) C(6) 1.393(4) yes . .
C(6) C(7) 1.513(4) yes . .
C(8) C(9) 1.514(3) yes . .
C(9) C(10) 1.396(3) yes . .
C(9) C(14) 1.397(4) yes . .
C(10) C(11) 1.388(4) yes . .
C(11) C(12) 1.380(4) yes . .
C(12) C(13) 1.386(3) yes . .
C(13) C(14) 1.390(3) yes . .
C(15) C(16) 1.522(4) yes . .
C(15) C(17) 1.539(4) yes . .
C(15) C(18) 1.530(3) yes . .
C(19) C(20) 1.390(4) yes . .
C(19) C(24) 1.394(3) yes . .
C(20) C(21) 1.385(4) yes . .
C(21) C(22) 1.376(4) yes . .
C(22) C(23) 1.374(5) yes . .
C(23) C(24) 1.384(4) yes . .
C(25) C(26) 1.387(3) yes . .
C(25) C(30) 1.394(4) yes . .
C(26) C(27) 1.387(3) yes . .
C(27) C(28) 1.378(4) yes . .
C(28) C(29) 1.385(3) yes . .
C(29) C(30) 1.389(4) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(4) H(3) 0.950 no . .
C(5) H(4) 0.950 no . .
C(7) H(5) 0.950 no . .
C(7) H(6) 0.950 no . .
C(8) H(7) 0.950 no . .
C(8) H(8) 0.950 no . .
C(10) H(9) 0.950 no . .
C(11) H(10) 0.950 no . .
C(12) H(11) 0.950 no . .
C(13) H(12) 0.950 no . .
C(16) H(13) 0.950 no . .
C(16) H(14) 0.950 no . .
C(16) H(15) 0.950 no . .
C(17) H(16) 0.950 no . .
C(17) H(17) 0.950 no . .
C(17) H(18) 0.950 no . .
C(18) H(19) 0.950 no . .
C(18) H(20) 0.950 no . .
C(18) H(21) 0.950 no . .
C(20) H(22) 0.950 no . .
C(21) H(23) 0.950 no . .
C(22) H(24) 0.950 no . .
C(23) H(25) 0.950 no . .
C(24) H(26) 0.950 no . .
C(26) H(27) 0.950 no . .
C(27) H(28) 0.950 no . .
C(28) H(29) 0.950 no . .
C(29) H(30) 0.950 no . .
C(30) H(31) 0.950 no . .
