#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/22/2012226.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_2012226
loop_
_publ_author_name
'Vega, Daniel'
'Fernández, Daniel'
'Ellena, Javier A.'
_publ_section_title
;1-(2-{4-[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiol-3-ylcarbonyl]phenoxy}ethyl)piperidinium
 chloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1092
_journal_page_last               1094
_journal_paper_doi               10.1107/S0108270101009763
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C28 H28 N O4 S 1+, Cl 1-'
_chemical_formula_sum            'C28 H28 Cl N O4 S'
_chemical_formula_weight         510.02
_chemical_melting_point          531
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.0570(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4836(3)
_cell_length_b                   13.1345(3)
_cell_length_c                   14.6532(3)
_cell_measurement_reflns_used    42516
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      .998
_cell_volume                     2537.84(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepak'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
PARST (Nardelli, 1995), CSD (Allen et al., 1983) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55970
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .08
_refine_diff_density_max         .296
_refine_diff_density_min         -.352
_refine_ls_extinction_coef       .017(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_gt           .0438
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0810P)²+0.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1422
_reflns_number_gt                4580
_reflns_number_total             5835
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1487.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H28 Cl1 N1 O4 S1'
_cod_database_code               2012226
_cod_database_fobs_code          2012226
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .44561(3) .64332(4) .46501(3) .04437(16) Uani d . 1 . . S
O7 .07769(11) .50024(14) .36978(12) .0634(4) Uani d . 1 . . O
H7 .072(3) .541(3) .315(3) .116(12) Uiso d . 1 . . H
O24 .83901(11) .88169(13) .74108(12) .0627(4) Uani d . 1 . . O
H24 .895(2) .855(2) .719(2) .090(10) Uiso d . 1 . . H
O30 .36514(11) .67186(13) .76953(10) .0610(4) Uani d . 1 . . O
O34 .73883(11) .41684(12) .98063(9) .0568(4) Uani d . 1 . . O
N41 .91353(11) .32103(12) 1.11867(10) .0386(3) Uani d . 1 . . N
H41 .9376(16) .2724(18) 1.1633(16) .054(6) Uiso d . 1 . . H
C2 .48797(13) .65797(13) .58553(12) .0387(4) Uani d . 1 . . C
C3 .41872(12) .62382(14) .63359(12) .0382(4) Uani d . 1 . . C
C4 .32688(12) .58570(13) .57403(12) .0385(4) Uani d . 1 . . C
C5 .23879(13) .54647(15) .59754(13) .0438(4) Uani d . 1 . . C
H5 .2318(16) .5433(16) .6642(16) .050(5) Uiso d . 1 . . H
C6 .15817(14) .51699(15) .52846(14) .0472(4) Uani d . 1 . . C
H6 .0942(18) .4900(18) .5428(15) .059(6) Uiso d . 1 . . H
C7 .16299(13) .52634(14) .43429(13) .0457(4) Uani d . 1 . . C
C8 .24937(14) .56207(14) .40810(13) .0441(4) Uani d . 1 . . C
H8 .2540(16) .5658(17) .3412(17) .057(6) Uiso d . 1 . . H
C9 .33121(13) .59141(13) .47930(12) .0390(4) Uani d . 1 . . C
C21 .58223(12) .71454(13) .62272(12) .0398(4) Uani d . 1 . . C
C22 .67246(14) .69809(16) .59332(13) .0451(4) Uani d . 1 . . C
H22 .6778(17) .6503(17) .5508(17) .054(6) Uiso d . 1 . . H
C23 .75932(13) .75253(16) .63245(14) .0479(4) Uani d . 1 . . C
H23 .8224(17) .7391(17) .6122(15) .052(6) Uiso d . 1 . . H
C24 .75702(14) .82442(15) .70058(14) .0473(4) Uani d . 1 . . C
C25 .66721(16) .84238(17) .72918(18) .0577(5) Uani d . 1 . . C
H25 .6681(18) .8917(19) .7756(17) .063(7) Uiso d . 1 . . H
C26 .58129(15) .78839(16) .69039(16) .0526(5) Uani d . 1 . . C
H26 .5252(19) .8033(19) .7090(17) .063(7) Uiso d . 1 . . H
C30 .43037(13) .62908(14) .73686(12) .0411(4) Uani d . 1 . . C
C31 .51762(13) .57844(14) .79920(12) .0394(4) Uani d . 1 . . C
C32 .57643(14) .50452(15) .76778(13) .0452(4) Uani d . 1 . . C
H32 .5682(17) .4927(18) .7031(17) .060(6) Uiso d . 1 . . H
C33 .65047(15) .45243(16) .82973(13) .0489(5) Uani d . 1 . . C
H33 .6897(18) .4005(19) .8076(17) .061(6) Uiso d . 1 . . H
C34 .66709(13) .47447(15) .92428(12) .0436(4) Uani d . 1 . . C
C35 .61256(15) .55134(16) .95638(13) .0493(5) Uani d . 1 . . C
H35 .6234(19) .567(2) 1.0228(19) .071(7) Uiso d . 1 . . H
C36 .53708(15) .60061(16) .89394(13) .0475(4) Uani d . 1 . . C
H36 .498(2) .6509(18) .9163(18) .067(7) Uiso d . 1 . . H
C37 .75367(16) .43115(17) 1.07855(13) .0484(5) Uani d . 1 . . C
H371 .6903(19) .4372(18) 1.0996(17) .063(7) Uiso d . 1 . . H
H372 .7918(17) .4951(18) 1.0935(15) .056(6) Uiso d . 1 . . H
C38 .80592(15) .33923(17) 1.12753(14) .0474(4) Uani d . 1 . . C
H381 .8080(18) .3458(17) 1.1962(18) .060(7) Uiso d . 1 . . H
H382 .7686(18) .280(2) 1.1055(17) .062(7) Uiso d . 1 . . H
C42 .92441(16) .27960(17) 1.02585(13) .0473(4) Uani d . 1 . . C
H421 .9118(17) .3346(16) .9804(16) .051(6) Uiso d . 1 . . H
H422 .8745(19) .225(2) 1.0106(17) .068(7) Uiso d . 1 . . H
C43 1.03302(18) .24586(18) 1.03217(17) .0579(5) Uani d . 1 . . C
H431 1.052(2) .199(2) 1.077(2) .074(8) Uiso d . 1 . . H
H432 1.0379(18) .217(2) .9706(18) .069(7) Uiso d . 1 . . H
C44 1.10570(19) .3332(2) 1.0600(2) .0686(7) Uani d . 1 . . C
H441 1.094(2) .388(2) 1.012(2) .077(8) Uiso d . 1 . . H
H442 1.173(2) .310(2) 1.0627(19) .081(8) Uiso d . 1 . . H
C45 1.09063(17) .3810(2) 1.15027(19) .0641(6) Uani d . 1 . . C
H451 1.110(2) .337(2) 1.197(2) .076(9) Uiso d . 1 . . H
H452 1.132(2) .443(2) 1.164(2) .083(8) Uiso d . 1 . . H
C46 .98120(15) .41034(16) 1.14587(16) .0523(5) Uani d . 1 . . C
H461 .9703(19) .433(2) 1.2073(19) .071(7) Uiso d . 1 . . H
H462 .9579(17) .4633(18) 1.0950(17) .055(6) Uiso d . 1 . . H
Cl1 .94827(4) .16604(4) 1.28512(3) .05178(17) Uani d . 1 . . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 '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
C9 S1 C2 91.85(8) y
C7 O7 H7 110(2) ?
C24 O24 H24 105.9(19) ?
C34 O34 C37 118.13(14) y
C46 N41 C42 110.98(16) y
C46 N41 C38 113.61(16) y
C42 N41 C38 114.52(15) y
C46 N41 H41 104.5(14) ?
C42 N41 H41 107.7(14) ?
C38 N41 H41 104.6(14) ?
C3 C2 C21 127.42(16) ?
C3 C2 S1 111.86(13) ?
C21 C2 S1 120.19(13) ?
C2 C3 C4 113.33(15) ?
C2 C3 C30 124.99(15) y
C4 C3 C30 121.60(15) y
C5 C4 C9 118.36(16) ?
C5 C4 C3 129.87(16) ?
C9 C4 C3 111.77(15) ?
C6 C5 C4 120.13(17) ?
C6 C5 H5 119.0(12) ?
C4 C5 H5 120.8(12) ?
C5 C6 C7 120.51(18) ?
C5 C6 H6 122.1(13) ?
C7 C6 H6 117.4(13) ?
O7 C7 C8 121.84(18) ?
O7 C7 C6 116.91(18) ?
C8 C7 C6 121.23(16) ?
C7 C8 C9 117.62(17) ?
C7 C8 H8 121.3(13) ?
C9 C8 H8 121.1(13) ?
C4 C9 C8 122.10(16) ?
C4 C9 S1 111.18(12) ?
C8 C9 S1 126.66(14) ?
C26 C21 C22 117.96(17) ?
C26 C21 C2 118.68(16) ?
C22 C21 C2 123.36(17) ?
C21 C22 C23 120.60(18) ?
C21 C22 H22 121.8(15) ?
C23 C22 H22 117.6(15) ?
C24 C23 C22 120.43(18) ?
C24 C23 H23 119.9(13) ?
C22 C23 H23 119.7(13) ?
O24 C24 C23 123.57(18) ?
O24 C24 C25 117.08(19) ?
C23 C24 C25 119.34(18) ?
C26 C25 C24 120.2(2) ?
C26 C25 H25 122.6(15) ?
C24 C25 H25 117.3(15) ?
C25 C26 C21 121.49(19) ?
C25 C26 H26 117.5(17) ?
C21 C26 H26 121.0(17) ?
O30 C30 C31 120.43(16) y
O30 C30 C3 119.15(15) y
C31 C30 C3 120.34(15) y
C36 C31 C32 118.38(16) ?
C36 C31 C30 118.70(16) y
C32 C31 C30 122.77(15) y
C33 C32 C31 120.77(17) ?
C33 C32 H32 119.7(14) ?
C31 C32 H32 119.4(14) ?
C32 C33 C34 119.77(18) ?
C32 C33 H33 120.2(14) ?
C34 C33 H33 120.0(15) ?
O34 C34 C33 115.82(16) ?
O34 C34 C35 123.92(16) ?
C33 C34 C35 120.26(17) ?
C36 C35 C34 119.09(17) ?
C36 C35 H35 119.7(15) ?
C34 C35 H35 121.1(15) ?
C35 C36 C31 121.59(18) ?
C35 C36 H36 119.1(16) ?
C31 C36 H36 119.3(16) ?
O34 C37 C38 109.24(16) y
O34 C37 H371 112.6(14) ?
C38 C37 H371 105.7(14) ?
O34 C37 H372 107.2(13) ?
C38 C37 H372 114.1(13) ?
H371 C37 H372 108.2(19) ?
C37 C38 N41 116.83(17) y
C37 C38 H381 108.8(13) ?
N41 C38 H381 106.0(14) ?
C37 C38 H382 109.6(14) ?
N41 C38 H382 107.1(14) ?
H381 C38 H382 108.3(19) ?
N41 C42 C43 109.10(16) y
N41 C42 H421 108.4(13) ?
C43 C42 H421 106.7(13) ?
N41 C42 H422 106.3(15) ?
C43 C42 H422 114.1(15) ?
H421 C42 H422 112.1(19) ?
C44 C43 C42 111.06(19) y
C44 C43 H431 104.6(18) ?
C42 C43 H431 111.8(18) ?
C44 C43 H432 112.1(15) ?
C42 C43 H432 107.7(14) ?
H431 C43 H432 110(2) ?
C43 C44 C45 110.7(2) y
C43 C44 H441 111.1(16) ?
C45 C44 H441 106.3(16) ?
C43 C44 H442 109.0(18) ?
C45 C44 H442 113.5(17) ?
H441 C44 H442 106(2) ?
C46 C45 C44 112.1(2) y
C46 C45 H451 108.4(19) ?
C44 C45 H451 109.5(18) ?
C46 C45 H452 108.0(17) ?
C44 C45 H452 110.0(17) ?
H451 C45 H452 109(2) ?
N41 C46 C45 110.40(18) y
N41 C46 H461 106.3(15) ?
C45 C46 H461 111.5(15) ?
N41 C46 H462 105.3(13) ?
C45 C46 H462 110.7(13) ?
H461 C46 H462 112(2) ?
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
S1 C9 . 1.7387(18) y
S1 C2 . 1.7496(18) y
O7 C7 . 1.371(2) y
O7 H7 . .95(4) ?
O24 C24 . 1.366(2) y
O24 H24 . .95(3) ?
O30 C30 . 1.222(2) y
O34 C34 . 1.363(2) y
O34 C37 . 1.419(2) y
N41 C46 . 1.489(3) y
N41 C42 . 1.500(2) y
N41 C38 . 1.503(2) y
N41 H41 . .92(2) ?
C2 C3 . 1.358(2) y
C2 C21 . 1.475(2) y
C3 C4 . 1.447(2) ?
C3 C30 . 1.490(2) y
C4 C5 . 1.402(2) ?
C4 C9 . 1.403(2) ?
C5 C6 . 1.377(3) ?
C5 H5 . 1.00(2) ?
C6 C7 . 1.400(3) ?
C6 H6 . .99(2) ?
C7 C8 . 1.382(3) ?
C8 C9 . 1.405(2) ?
C8 H8 . 1.00(2) ?
C21 C26 . 1.389(3) ?
C21 C22 . 1.390(3) ?
C22 C23 . 1.390(3) ?
C22 H22 . .90(2) ?
C23 C24 . 1.379(3) ?
C23 H23 . .97(2) ?
C24 C25 . 1.382(3) ?
C25 C26 . 1.376(3) ?
C25 H25 . .94(3) ?
C26 H26 . .88(3) ?
C30 C31 . 1.487(2) y
C31 C36 . 1.389(2) ?
C31 C32 . 1.391(3) ?
C32 C33 . 1.382(3) ?
C32 H32 . .94(2) ?
C33 C34 . 1.387(3) ?
C33 H33 . .96(2) ?
C34 C35 . 1.388(3) ?
C35 C36 . 1.379(3) ?
C35 H35 . .98(3) ?
C36 H36 . .95(3) ?
C37 C38 . 1.503(3) y
C37 H371 . .97(3) ?
C37 H372 . .99(2) ?
C38 H381 . 1.00(3) ?
C38 H382 . .95(3) ?
C42 C43 . 1.514(3) ?
C42 H421 . .97(2) ?
C42 H422 . .98(3) ?
C43 C44 . 1.509(4) ?
C43 H431 . .90(3) ?
C43 H432 . 1.00(3) ?
C44 C45 . 1.516(4) ?
C44 H441 . 1.00(3) ?
C44 H442 . .95(3) ?
C45 C46 . 1.513(3) ?
C45 H451 . .90(3) ?
C45 H452 . .98(3) ?
C46 H461 . .99(3) ?
C46 H462 . 1.02(2) ?
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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N41 H41 Cl1 . .92(2) 2.25(2) 3.136(2) 161(2)
O7 H7 Cl1 2_656 .95(4) 2.19(4) 3.112(2) 165(3)
O24 H24 Cl1 3_767 .95(4) 2.15(3) 3.038(2) 156(3)
C36 H36 O30 . .95(3) 2.51(2) 2.794(2) 97(2)
C38 H381 O30 3_667 1.00(3) 2.50(3) 3.012(3) 111(2)
C42 H421 O34 . .97(2) 2.57(2) 3.043(3) 110(2)
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
C9 S1 C2 C3 .71(14)
C9 S1 C2 C21 -171.56(14)
C21 C2 C3 C4 170.53(16)
S1 C2 C3 C4 -1.1(2)
C21 C2 C3 C30 -6.1(3)
S1 C2 C3 C30 -177.67(14)
C2 C3 C4 C5 -178.71(18)
C30 C3 C4 C5 -2.0(3)
C2 C3 C4 C9 .9(2)
C30 C3 C4 C9 177.68(16)
C9 C4 C5 C6 -1.6(3)
C3 C4 C5 C6 178.01(19)
C4 C5 C6 C7 -.4(3)
C5 C6 C7 O7 -176.73(18)
C5 C6 C7 C8 2.1(3)
O7 C7 C8 C9 177.03(17)
C6 C7 C8 C9 -1.8(3)
C5 C4 C9 C8 1.9(3)
C3 C4 C9 C8 -177.74(16)
C5 C4 C9 S1 179.31(14)
C3 C4 C9 S1 -.37(19)
C7 C8 C9 C4 -.3(3)
C7 C8 C9 S1 -177.21(14)
C2 S1 C9 C4 -.17(14)
C2 S1 C9 C8 177.05(17)
C3 C2 C21 C26 -39.1(3)
S1 C2 C21 C26 131.89(17)
C3 C2 C21 C22 141.2(2)
S1 C2 C21 C22 -47.9(2)
C26 C21 C22 C23 1.5(3)
C2 C21 C22 C23 -178.71(17)
C21 C22 C23 C24 -.6(3)
C22 C23 C24 O24 -179.02(19)
C22 C23 C24 C25 -.4(3)
O24 C24 C25 C26 179.1(2)
C23 C24 C25 C26 .5(3)
C24 C25 C26 C21 .5(4)
C22 C21 C26 C25 -1.5(3)
C2 C21 C26 C25 178.7(2)
C2 C3 C30 O30 124.1(2)
C4 C3 C30 O30 -52.3(3)
C2 C3 C30 C31 -58.9(3)
C4 C3 C30 C31 124.70(19)
O30 C30 C31 C36 -15.2(3)
C3 C30 C31 C36 167.90(17)
O30 C30 C31 C32 160.3(2)
C3 C30 C31 C32 -16.6(3)
C36 C31 C32 C33 1.8(3)
C30 C31 C32 C33 -173.67(19)
C31 C32 C33 C34 -.5(3)
C37 O34 C34 C33 -175.51(19)
C37 O34 C34 C35 4.7(3)
C32 C33 C34 O34 177.60(19)
C32 C33 C34 C35 -2.6(3)
O34 C34 C35 C36 -175.9(2)
C33 C34 C35 C36 4.4(3)
C34 C35 C36 C31 -3.1(3)
C32 C31 C36 C35 .0(3)
C30 C31 C36 C35 175.67(19)
C34 O34 C37 C38 160.14(18)
O34 C37 C38 N41 67.5(2)
C46 N41 C38 C37 53.5(2)
C42 N41 C38 C37 -75.4(2)
C46 N41 C42 C43 60.5(2)
C38 N41 C42 C43 -169.18(17)
N41 C42 C43 C44 -58.8(2)
C42 C43 C44 C45 55.2(3)
C43 C44 C45 C46 -52.9(3)
C42 N41 C46 C45 -58.5(2)
C38 N41 C46 C45 170.78(18)
C44 C45 C46 N41 54.5(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 49573
