#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/90/2009085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009085
loop_
_publ_author_name
'De-Chun Zhang'
'Li-Qin Ge'
'Tian-Zhu Zhang'
'Yan-Qiu Zhang'
'Kai-Bei Yu'
_publ_contact_author
;
 De-Chun Zhang
 Department of Chemistry
 Suzhou University
 Suzhou 215006
 People's Republic of China
;
_publ_section_title
;
 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium
 tetraphenylborate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1938
_journal_page_last               1939
_journal_paper_doi               10.1107/S0108270199009579
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H18 N O2 + , B(C6H5)4 -'
_chemical_formula_sum            'C40 H38 B N O2'
_chemical_formula_weight         575.52
_chemical_melting_point          227.5(5)
_chemical_name_common
;
 N-methyl-3',4'-dimethoxy-4-stilbazolium tetraphenylborate
;
_chemical_name_systematic
;
 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium tetraphenylborate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.325(2)
_cell_length_b                   16.996(2)
_cell_length_c                   17.193(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      17.07
_cell_measurement_theta_min      2.68
_cell_volume                     3261.2(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        'SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4700
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.09
_refine_ls_extinction_coef       0.0083(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.82
_refine_ls_restrained_S_obs      1.00
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.072
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                2362
_reflns_number_total             4147
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1469.cif
_cod_data_source_block           y601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '227-228' was changed to '227.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '227-228' was changed to '227.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2009085
_cod_database_fobs_code          2009085
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 1.0962(2) .52460(10) .65637(11) .0705(5) Uani d . 1 . O
O2 .90442(14) .44286(10) .65491(10) .0633(5) Uani d . 1 . O
N .7285(2) .26105(12) .10385(11) .0533(5) Uani d . 1 . N
B .4826(3) .25256(14) .3841(2) .0440(6) Uani d . 1 . B
C1 .6672(3) .2208(2) .03308(14) .0798(9) Uani d . 1 . C
H1A .5961 .1958 .0445 .096 Uiso calc R 1 . H
H1B .7195 .1818 .0170 .096 Uiso calc R 1 . H
H1C .6459 .2584 -.0086 .096 Uiso calc R 1 . H
C2 .7919(3) .3259(2) .0965(2) .0634(7) Uani d . 1 . C
H2 .7965 .3451 .0464 .076 Uiso calc R 1 . H
C3 .8491(2) .3640(2) .1600(2) .0627(7) Uani d . 1 . C
H3 .8930 .4089 .1531 .075 Uiso calc R 1 . H
C4 .8446(2) .33807(15) .23630(14) .0533(6) Uani d . 1 . C
C5 .7793(2) .26946(15) .24190(14) .0545(6) Uani d . 1 . C
H5 .7741 .24863 .29123 .065 Uiso calc R 1 . H
C6 .7231(2) .23288(15) .17562(14) .0530(6) Uani d . 1 . C
H6 .6798 .18715 .18034 .064 Uiso calc R 1 . H
C7 .9052(2) .38160(15) .3046(2) .0639(7) Uani d . 1 . C
H7 .9599 .41999 .2958 .077 Uiso calc R 1 . H
C8 .8884(2) .3708(2) .3775(2) .0597(7) Uani d . 1 . C
H8 .8331 .3323 .3850 .072 Uiso calc R 1 . H
C9 .9468(2) .41247(14) .44873(15) .0555(6) Uani d . 1 . C
C10 1.0496(2) .45611(15) .4506(2) .0613(7) Uani d . 1 . C
H10 1.0842 .45958 .4054 .074 Uiso calc R 1 . H
C11 1.1025(2) .49486(14) .5182(2) .0634(7) Uani d . 1 . C
H11 1.1714 .52461 .5182 .076 Uiso calc R 1 . H
C12 1.0525(2) .48921(14) .5861(2) .0538(6) Uani d . 1 . C
C13 .9482(2) .44483(15) .58480(14) .0512(6) Uani d . 1 . C
C14 .8965(2) .40757(14) .51665(15) .0535(6) Uani d . 1 . C
H14 .8267 .37858 .51604 .064 Uiso calc R 1 . H
C15 1.2021(3) .5715(2) .6603(2) .0963(11) Uani d . 1 . C
H15A 1.2670 .5390 .6498 .116 Uiso calc R 1 . H
H15B 1.2224 .5941 .7120 .116 Uiso calc R 1 . H
H15C 1.1879 .6127 .6217 .116 Uiso calc R 1 . H
C16 .7869(2) .4121(2) .6526(2) .0760(8) Uani d . 1 . C
H16A .7664 .4141 .7045 .091 Uiso calc R 1 . H
H16B .7843 .3586 .6346 .091 Uiso calc R 1 . H
H16C .7306 .4430 .6171 .091 Uiso calc R 1 . H
C17 .5988(2) .19319(13) .38770(12) .0416(5) Uani d . 1 . C
C18 .7072(2) .20191(15) .43861(13) .0505(6) Uani d . 1 . C
H18 .7144 .24130 .47666 .061 Uiso calc R 1 . H
C19 .8063(2) .1535(2) .4347(2) .0633(7) Uani d . 1 . C
H19 .8777 .1617 .4694 .076 Uiso calc R 1 . H
C20 .7984(3) .0943(2) .3803(2) .0650(7) Uani d . 1 . C
H20 .8634 .0614 .3782 .078 Uiso calc R 1 . H
C21 .6932(2) .0844(2) .32890(15) .0605(7) Uani d . 1 . C
H21 .6870 .0449 .29093 .073 Uiso calc R 1 . H
C22 .5959(2) .13246(14) .33291(14) .0491(6) Uani d . 1 . C
H22 .5254 .12390 .29745 .059 Uiso calc R 1 . H
C23 .4904(2) .30831(14) .30680(13) .0489(6) Uani d . 1 . C
C24 .5569(2) .3776(2) .3097(2) .0606(7) Uani d . 1 . C
H24 .5935 .3967 .3586 .073 Uiso calc R 1 . H
C25 .5705(3) .4194(2) .2421(2) .0799(9) Uani d . 1 . C
H25 .6144 .4659 .2467 .096 Uiso calc R 1 . H
C26 .5194(3) .3925(2) .1680(2) .0820(10) Uani d . 1 . C
H26 .5293 .4200 .1228 .098 Uiso calc R 1 . H
C27 .4543(3) .3247(2) .1628(2) .0749(9) Uani d . 1 . C
H27 .4195 .3055 .1136 .090 Uiso calc R 1 . H
C28 .4396(2) .2840(2) .23046(14) .0602(7) Uani d . 1 . C
H28 .3937 .2383 .22492 .072 Uiso calc R 1 . H
C29 .3566(2) .20366(14) .37265(11) .0436(6) Uani d . 1 . C
C30 .3459(2) .1267(2) .39686(14) .0524(6) Uani d . 1 . C
H30 .4158 .1006 .41880 .063 Uiso calc R 1 . H
C31 .2391(3) .0858(2) .3909(2) .0697(8) Uani d . 1 . C
H31 .2383 .0339 .4079 .084 Uiso calc R 1 . H
C32 .1349(3) .1228(2) .3596(2) .0815(10) Uani d . 1 . C
H32 .0623 .0962 .3546 .098 Uiso calc R 1 . H
C33 .1383(2) .2002(2) .33533(15) .0739(9) Uani d . 1 . C
H33 .0676 .2260 .31438 .089 Uiso calc R 1 . H
C34 .2460(2) .2394(2) .34206(14) .0589(7) Uani d . 1 . C
H34 .2458 .2915 .32575 .071 Uiso calc R 1 . H
C35 .4840(2) .30393(14) .46481(13) .0482(6) Uani d . 1 . C
C36 .5180(2) .2702(2) .53896(14) .0584(7) Uani d . 1 . C
H36 .5460 .2187 .54199 .070 Uiso calc R 1 . H
C37 .5119(3) .3103(2) .60894(15) .0732(9) Uani d . 1 . C
H37 .5368 .2859 .65738 .088 Uiso calc R 1 . H
C38 .4686(3) .3864(2) .6058(2) .0828(10) Uani d . 1 . C
H38 .4644 .4140 .6520 .099 Uiso calc R 1 . H
C39 .4322(3) .4205(2) .5341(2) .0795(9) Uani d . 1 . C
H39 .4020 .4715 .5314 .095 Uiso calc R 1 . H
C40 .4393(2) .3806(2) .4659(2) .0637(7) Uani d . 1 . C
H40 .4132 .4057 .4180 .076 Uiso calc R 1 . H
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'
B B 0.0013 0.0007 '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'
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
C12 O1 C15 117.5(2) yes
C13 O2 C16 117.2(2) yes
C2 N C6 119.7(2) yes
C2 N C1 119.6(2) yes
C6 N C1 120.7(2) yes
C29 B C35 104.8(2) yes
C29 B C23 111.2(2) yes
C35 B C23 112.5(2) yes
C29 B C17 111.6(2) yes
C35 B C17 113.7(2) yes
C23 B C17 103.3(2) yes
N C2 C3 121.0(2) ?
C2 C3 C4 121.7(2) ?
C3 C4 C5 115.8(2) ?
C3 C4 C7 120.7(2) ?
C5 C4 C7 123.5(2) ?
C6 C5 C4 120.3(2) ?
N C6 C5 121.5(2) ?
C8 C7 C4 125.0(2) yes
C7 C8 C9 127.6(2) yes
C10 C9 C14 118.6(2) ?
C10 C9 C8 122.6(2) ?
C14 C9 C8 118.8(2) ?
C9 C10 C11 121.4(3) ?
C10 C11 C12 119.7(2) ?
O1 C12 C11 125.2(2) ?
O1 C12 C13 115.5(2) ?
C11 C12 C13 119.3(2) ?
C14 C13 O2 124.8(2) ?
C14 C13 C12 119.9(2) ?
O2 C13 C12 115.3(2) ?
C13 C14 C9 121.0(2) ?
C18 C17 C22 114.9(2) ?
C18 C17 B 124.9(2) ?
C22 C17 B 120.0(2) ?
C17 C18 C19 122.4(2) ?
C20 C19 C18 120.3(2) ?
C19 C20 C21 118.8(3) ?
C20 C21 C22 120.6(3) ?
C21 C22 C17 123.0(2) ?
C24 C23 C28 114.6(2) ?
C24 C23 B 124.1(2) ?
C28 C23 B 121.0(2) ?
C25 C24 C23 122.4(3) ?
C26 C25 C24 120.8(3) ?
C27 C26 C25 118.4(3) ?
C26 C27 C28 120.6(3) ?
C27 C28 C23 123.3(3) ?
C30 C29 C34 113.6(2) ?
C30 C29 B 124.3(2) ?
C34 C29 B 121.9(2) ?
C29 C30 C31 124.9(2) ?
C32 C31 C30 119.0(3) ?
C31 C32 C33 119.4(3) ?
C34 C33 C32 120.3(3) ?
C33 C34 C29 122.8(3) ?
C36 C35 C40 114.6(2) ?
C36 C35 B 121.2(2) ?
C40 C35 B 123.8(2) ?
C35 C36 C37 122.9(3) ?
C38 C37 C36 119.5(3) ?
C39 C38 C37 119.0(3) ?
C38 C39 C40 120.9(3) ?
C39 C40 C35 123.1(3) ?
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
O1 C12 . 1.365(3) yes
O1 C15 . 1.432(3) yes
O2 C13 . 1.379(3) yes
O2 C16 . 1.424(3) yes
N C2 . 1.334(3) yes
N C6 . 1.335(3) yes
N C1 . 1.464(3) yes
B C29 . 1.634(4) yes
B C35 . 1.638(3) yes
B C23 . 1.647(3) yes
B C17 . 1.651(4) yes
C2 C3 . 1.338(4) ?
C3 C4 . 1.392(3) ?
C4 C5 . 1.393(3) ?
C4 C7 . 1.457(3) yes
C5 C6 . 1.358(3) ?
C7 C8 . 1.312(3) yes
C8 C9 . 1.471(4) yes
C9 C10 . 1.376(3) ?
C9 C14 . 1.386(3) ?
C10 C11 . 1.381(3) ?
C11 C12 . 1.384(3) ?
C12 C13 . 1.398(3) ?
C13 C14 . 1.372(3) ?
C17 C18 . 1.390(3) ?
C17 C22 . 1.394(3) ?
C18 C19 . 1.401(3) ?
C19 C20 . 1.367(4) ?
C20 C21 . 1.368(3) ?
C21 C22 . 1.383(3) ?
C23 C24 . 1.395(3) ?
C23 C28 . 1.403(3) ?
C24 C25 . 1.393(4) ?
C25 C26 . 1.384(4) ?
C26 C27 . 1.362(4) ?
C27 C28 . 1.387(3) ?
C29 C30 . 1.383(3) ?
C29 C34 . 1.411(3) ?
C30 C31 . 1.384(3) ?
C31 C32 . 1.364(4) ?
C32 C33 . 1.383(4) ?
C33 C34 . 1.376(4) ?
C35 C36 . 1.391(3) ?
C35 C40 . 1.399(3) ?
C36 C37 . 1.394(3) ?
C37 C38 . 1.381(4) ?
C38 C39 . 1.361(4) ?
C39 C40 . 1.369(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N C37 3.418(4) 4_554 yes
C2 C36 3.326(4) 4_554 yes
C27 C15 3.351(4) 2_464 yes
N C36 3.677(3) 4_554 yes
C2 C37 3.381(5) 4_554 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 O1 2_564 2.56 3.388(4) 149
C3 H3 O2 2_564 2.52 3.346(4) 148
C21 H21 O1 4_454 2.65 3.512(3) 155
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C6 N C2 C3 -0.9(4) ?
C1 N C2 C3 -179.9(2) ?
N C2 C3 C4 -0.4(4) ?
C2 C3 C4 C5 1.3(4) ?
C2 C3 C4 C7 -178.5(3) ?
C3 C4 C5 C6 -1.2(3) ?
C7 C4 C5 C6 178.7(2) ?
C2 N C6 C5 1.0(3) ?
C1 N C6 C5 -179.9(3) ?
C4 C5 C6 N 0.1(4) ?
C3 C4 C7 C8 166.7(3) yes
C5 C4 C7 C8 -13.1(4) yes
C4 C7 C8 C9 179.8(2) yes
C7 C8 C9 C10 -16.4(4) yes
C7 C8 C9 C14 163.7(3) yes
C14 C9 C10 C11 -0.3(4) ?
C8 C9 C10 C11 179.8(2) ?
C9 C10 C11 C12 0.8(4) ?
C15 O1 C12 C11 0.1(4) yes
C15 O1 C12 C13 -179.3(2) ?
C10 C11 C12 O1 180.0(2) ?
C10 C11 C12 C13 -0.6(4) ?
C16 O2 C13 C14 -11.8(3) yes
C16 O2 C13 C12 167.7(2) ?
O1 C12 C13 C14 179.4(2) ?
C11 C12 C13 C14 -0.1(4) ?
O1 C12 C13 O2 -0.2(3) ?
C11 C12 C13 O2 -179.7(2) ?
O2 C13 C14 C9 -179.8(2) ?
C12 C13 C14 C9 0.7(4) ?
C10 C9 C14 C13 -0.5(4) ?
C8 C9 C14 C13 179.4(2) ?
C29 B C17 C18 -139.5(2) ?
C35 B C17 C18 -21.3(3) ?
C23 B C17 C18 101.0(2) ?
C29 B C17 C22 45.8(3) ?
C35 B C17 C22 164.0(2) ?
C23 B C17 C22 -73.7(2) ?
C22 C17 C18 C19 0.3(3) ?
B C17 C18 C19 -174.6(2) ?
C17 C18 C19 C20 -0.9(4) ?
C18 C19 C20 C21 1.3(4) ?
C19 C20 C21 C22 -1.1(4) ?
C20 C21 C22 C17 0.6(4) ?
C18 C17 C22 C21 -0.2(3) ?
B C17 C22 C21 175.1(2) ?
C29 B C23 C24 152.8(2) ?
C35 B C23 C24 35.6(3) ?
C17 B C23 C24 -87.4(3) ?
C29 B C23 C28 -34.3(3) ?
C35 B C23 C28 -151.5(2) ?
C17 B C23 C28 85.5(3) ?
C28 C23 C24 C25 0.5(3) ?
B C23 C24 C25 173.8(2) ?
C23 C24 C25 C26 -1.1(4) ?
C24 C25 C26 C27 0.8(4) ?
C25 C26 C27 C28 0.2(4) ?
C26 C27 C28 C23 -0.9(4) ?
C24 C23 C28 C27 0.5(4) ?
B C23 C28 C27 -173.0(2) ?
C35 B C29 C30 -96.7(2) ?
C23 B C29 C30 141.5(2) ?
C17 B C29 C30 26.7(3) ?
C35 B C29 C34 78.2(2) ?
C23 B C29 C34 -43.6(3) ?
C17 B C29 C34 -158.4(2) ?
C34 C29 C30 C31 1.6(3) ?
B C29 C30 C31 176.9(2) ?
C29 C30 C31 C32 -0.6(4) ?
C30 C31 C32 C33 -0.6(4) ?
C31 C32 C33 C34 0.6(4) ?
C32 C33 C34 C29 0.6(4) ?
C30 C29 C34 C33 -1.5(3) ?
B C29 C34 C33 -176.9(2) ?
C29 B C35 C36 80.9(3) ?
C23 B C35 C36 -158.2(2) ?
C17 B C35 C36 -41.2(3) ?
C29 B C35 C40 -91.6(3) ?
C23 B C35 C40 29.3(3) ?
C17 B C35 C40 146.3(2) ?
C40 C35 C36 C37 -2.0(4) ?
B C35 C36 C37 -175.1(2) ?
C35 C36 C37 C38 1.1(4) ?
C36 C37 C38 C39 0.3(4) ?
C37 C38 C39 C40 -0.7(4) ?
C38 C39 C40 C35 -0.3(4) ?
C36 C35 C40 C39 1.6(4) ?
B C35 C40 C39 174.6(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652251
