#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/49/2004936.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_2004936
loop_
_publ_author_name
'Jones, P. G.'
'Bubenitschek, P.'
'Heirtzler, F.'
'Hopf, H.'
_publ_section_title
;(Z)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene and
 μ-η6:η6-[(Z)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene]-bis[(hexafluoroantimonato-F)silver(I)]
 Toluene Dichloromethane (1/1/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1380
_journal_page_last               1384
_journal_paper_doi               10.1107/S0108270195017008
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C52 H52'
_chemical_formula_sum            'C52 H52'
_chemical_formula_weight         676.94
_chemical_name_systematic
;
 (Z)-2,3-Bis-4'-[2.2.2]paracyclophanyl-but-2-ene
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.692(3)
_cell_length_b                   13.232(4)
_cell_length_c                   29.968(7)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3842.2(19)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       ω/θ-scans
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12427
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment
'Methyl groups treated as rigid, other H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_obs          0.0693
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+4.0927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1957
_refine_ls_wR_factor_obs         0.1506
_reflns_number_observed          4430
_reflns_number_total             6795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1325.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+4.0927P] 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^)+(0.0626P)^2^+4.0927P] 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      'P 21/c'
_cod_database_code               2004936
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_occupancy
_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_type_symbol
C1 1 .5404(3) .3111(3) .09287(11) .0421(8) Uani d U C
H1A 1 .4697(3) .2573(3) .09465(11) .051 Uiso calc R H
H1B 1 .5041(3) .3641(3) .07244(11) .051 Uiso calc R H
C2 1 .5646(3) .3573(3) .13975(10) .0407(8) Uani d U C
H2A 1 .4784(3) .3904(3) .14918(10) .049 Uiso calc R H
H2B 1 .5858(3) .3022(3) .16119(10) .049 Uiso calc R H
C3 1 .6799(3) .4335(2) .14178(9) .0324(7) Uani d U C
C4 1 .7879(3) .4278(2) .17327(9) .0305(6) Uani d U C
C5 1 .8996(3) .4942(2) .16989(9) .0339(7) Uani d U C
H5 1 .9727(3) .4896(2) .19146(9) .041 Uiso calc R H
C6 1 .9084(3) .5662(2) .13657(9) .0339(7) Uani d U C
C7 1 .7973(3) .5739(2) .10702(10) .0367(7) Uani d U C
H7 1 .7977(3) .6244(2) .08447(10) .044 Uiso calc R H
C8 1 .6856(3) .5094(2) .10968(10) .0373(7) Uani d U C
H8 1 .6105(3) .5171(2) .08904(10) .045 Uiso calc R H
C9 1 1.0325(3) .6331(3) .13198(11) .0439(8) Uani d U C
H9A 1 1.0296(3) .6860(3) .15530(11) .053 Uiso calc R H
H9B 1 1.0260(3) .6674(3) .10265(11) .053 Uiso calc R H
C10 1 1.1721(3) .5795(3) .13569(11) .0438(8) Uani d U C
H10A 1 1.2460(3) .6283(3) .12877(11) .053 Uiso calc R H
H10B 1 1.1874(3) .5564(3) .16682(11) .053 Uiso calc R H
C11 1 1.1823(3) .4898(2) .10472(10) .0366(7) Uani d U C
C12 1 1.1703(3) .3914(3) .11986(10) .0387(7) Uani d U C
H12 1 1.1648(3) .3795(3) .15104(10) .046 Uiso calc R H
C13 1 1.1661(3) .3099(3) .09108(10) .0392(7) Uani d U C
H13 1 1.1580(3) .2435(3) .10279(10) .047 Uiso calc R H
C14 1 1.1736(3) .3237(3) .04524(10) .0404(8) Uani d U C
C15 1 1.1904(4) .4219(3) .03001(11) .0485(9) Uani d U C
H15 1 1.1990(4) .4336(3) -.00108(11) .058 Uiso calc R H
C16 1 1.1949(4) .5028(3) .05897(10) .0478(9) Uani d U C
H16 1 1.2069(4) .5689(3) .04739(10) .057 Uiso calc R H
C17 1 1.1620(4) .2357(3) .01304(11) .0494(9) Uani d U C
H17A 1 1.2543(4) .2043(3) .01055(11) .059 Uiso calc R H
H17B 1 1.1351(4) .2623(3) -.01679(11) .059 Uiso calc R H
C18 1 1.0591(4) .1535(3) .02565(11) .0465(8) Uani d U C
H18A 1 1.0429(4) .1092(3) -.00059(11) .056 Uiso calc R H
H18B 1 1.1014(4) .1115(3) .04964(11) .056 Uiso calc R H
C19 1 .9210(3) .1916(2) .04126(10) .0369(7) Uani d U C
C20 1 .8487(3) .1400(2) .07369(10) .0401(7) Uani d U C
H20 1 .8843(3) .0780(2) .08508(10) .048 Uiso calc R H
C21 1 .7259(3) .1771(3) .08968(10) .0408(8) Uani d U C
H21 1 .6791(3) .1403(3) .11196(10) .049 Uiso calc R H
C22 1 .6701(3) .2670(2) .07377(10) .0354(7) Uani d U C
C23 1 .7403(3) .3172(2) .04083(10) .0366(7) Uani d U C
H23 1 .7034(3) .3783(2) .02894(10) .044 Uiso calc R H
C24 1 .8632(3) .2805(2) .02483(10) .0391(7) Uani d U C
H24 1 .9089(3) .3168(2) .00217(10) .047 Uiso calc R H
C25 1 .8604(5) .5826(4) .32562(14) .087(2) Uani d U C
H25A 1 .8376(5) .6551(4) .32894(14) .104 Uiso calc R H
H25B 1 .9619(5) .5760(4) .32882(14) .104 Uiso calc R H
C26 1 .8193(4) .5510(3) .28031(12) .0628(11) Uani d U C
H26A 1 .8724(4) .4895(3) .27303(12) .075 Uiso calc R H
H26B 1 .8479(4) .6046(3) .25943(12) .075 Uiso calc R H
C27 1 .6681(4) .5288(3) .27103(10) .0419(8) Uani d U C
C28 1 .6242(3) .4339(2) .25549(9) .0313(6) Uani d U C
C29 1 .4840(3) .4120(3) .25291(9) .0364(7) Uani d U C
H29 1 .4558(3) .3475(3) .24224(9) .044 Uiso calc R H
C30 1 .3832(3) .4807(3) .26531(10) .0439(8) Uani d U C
C31 1 .4281(4) .5760(3) .27878(11) .0511(9) Uani d U C
H31 1 .3624(4) .6258(3) .28666(11) .061 Uiso calc R H
C32 1 .5661(4) .5988(3) .28081(11) .0526(9) Uani d U C
H32 1 .5932(4) .6652(3) .28926(11) .063 Uiso calc R H
C33 1 .2333(4) .4523(3) .26643(12) .0596(11) Uani d U C
H33A 1 .1943(4) .4559(3) .23565(12) .071 Uiso calc R H
H33B 1 .1846(4) .5032(3) .28448(12) .071 Uiso calc R H
C34 1 .2029(3) .3472(3) .28540(12) .0589(10) Uani d U C
H34A 1 .1022(3) .3408(3) .28952(12) .071 Uiso calc R H
H34B 1 .2302(3) .2956(3) .26340(12) .071 Uiso calc R H
C35 1 .2762(3) .3259(3) .32919(11) .0436(8) Uani d U C
C36 1 .3779(4) .2527(3) .33227(12) .0487(9) Uani d U C
H36 1 .3962(4) .2119(3) .30699(12) .058 Uiso calc R H
C37 1 .4529(4) .2378(3) .37124(12) .0481(9) Uani d U C
H37 1 .5233(4) .1878(3) .37209(12) .058 Uiso calc R H
C38 1 .4283(3) .2939(2) .40928(11) .0410(8) Uani d U C
C39 1 .3239(3) .3655(3) .40689(11) .0411(8) Uani d U C
H39 1 .3027(3) .4038(3) .43265(11) .049 Uiso calc R H
C40 1 .2501(3) .3819(3) .36738(10) .0407(8) Uani d U C
H40 1 .1803(3) .4323(3) .36634(10) .049 Uiso calc R H
C41 1 .5147(4) .2780(3) .45120(12) .0524(9) Uani d U C
H41A 1 .5877(4) .2280(3) .44497(12) .063 Uiso calc R H
H41B 1 .4555(4) .2491(3) .47447(12) .063 Uiso calc R H
C42 1 .5823(4) .3741(3) .46942(10) .0481(9) Uani d U C
H42A 1 .5102(4) .4196(3) .48087(10) .058 Uiso calc R H
H42B 1 .6454(4) .3564(3) .49468(10) .058 Uiso calc R H
C43 1 .6624(3) .4288(3) .43430(9) .0368(7) Uani d U C
C44 1 .7813(3) .3884(3) .41661(11) .0442(8) Uani d U C
H44 1 .8186(3) .3277(3) .42870(11) .053 Uiso calc R H
C45 1 .8463(3) .4353(3) .38166(11) .0510(9) Uani d U C
H45 1 .9271(3) .4060(3) .36982(11) .061 Uiso calc R H
C46 1 .7951(4) .5250(3) .36359(11) .0562(10) Uani d U C
C47 1 .6791(4) .5656(3) .38212(12) .0524(9) Uani d U C
H47 1 .6430(4) .6275(3) .37083(12) .063 Uiso calc R H
C48 1 .6148(3) .5184(2) .41658(10) .0404(7) Uani d U C
H48 1 .5348(3) .5485(2) .42861(10) .048 Uiso calc R H
C49 1 .7969(3) .3476(2) .20856(9) .0317(7) Uani d U C
C50 1 .7250(3) .3514(2) .24607(9) .0325(7) Uani d U C
C51 1 .8992(3) .2657(3) .19818(11) .0404(8) Uani d U C
H51A 1 .9928(4) .2939(4) .1992(6) .048 Uiso calc R H
H51B 1 .8790(12) .2386(10) .1683(3) .048 Uiso calc R H
H51C 1 .8926(14) .2115(7) .2203(4) .048 Uiso calc R H
C52 1 .7366(3) .2745(2) .28323(10) .0380(7) Uani d U C
H52A 1 .6489(7) .2383(10) .2857(4) .046 Uiso calc R H
H52B 1 .7584(19) .3090(3) .31146(14) .046 Uiso calc R H
H52C 1 .8102(13) .2263(9) .2767(3) .046 Uiso calc R 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'
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
C22 C1 C2 112.8(2) ?
C3 C2 C1 113.5(2) ?
C8 C3 C4 117.7(3) ?
C8 C3 C2 119.7(3) ?
C4 C3 C2 122.4(3) ?
C3 C4 C5 119.1(3) ?
C3 C4 C49 123.1(3) ?
C5 C4 C49 117.6(3) ?
C6 C5 C4 123.0(3) ?
C7 C6 C5 116.9(3) ?
C7 C6 C9 120.8(3) ?
C5 C6 C9 122.3(3) ?
C6 C7 C8 121.2(3) ?
C7 C8 C3 121.9(3) ?
C6 C9 C10 115.4(3) ?
C11 C10 C9 112.9(3) ?
C12 C11 C16 116.7(3) ?
C12 C11 C10 122.0(3) ?
C16 C11 C10 121.2(3) ?
C13 C12 C11 122.1(3) ?
C12 C13 C14 121.0(3) ?
C15 C14 C13 117.2(3) ?
C15 C14 C17 121.2(3) ?
C13 C14 C17 121.6(3) ?
C16 C15 C14 121.5(3) ?
C15 C16 C11 121.6(3) ?
C14 C17 C18 115.4(3) ?
C19 C18 C17 115.2(3) ?
C24 C19 C20 117.3(3) ?
C24 C19 C18 121.7(3) ?
C20 C19 C18 121.0(3) ?
C21 C20 C19 121.3(3) ?
C20 C21 C22 121.2(3) ?
C23 C22 C21 117.6(3) ?
C23 C22 C1 120.9(3) ?
C21 C22 C1 121.5(3) ?
C24 C23 C22 121.4(3) ?
C23 C24 C19 121.2(3) ?
C26 C25 C46 116.2(4) ?
C25 C26 C27 117.8(3) ?
C32 C27 C28 117.1(3) ?
C32 C27 C26 121.4(3) ?
C28 C27 C26 121.3(3) ?
C29 C28 C27 119.6(3) ?
C29 C28 C50 118.6(3) ?
C27 C28 C50 121.5(3) ?
C28 C29 C30 122.7(3) ?
C31 C30 C29 117.0(3) ?
C31 C30 C33 121.1(3) ?
C29 C30 C33 121.9(4) ?
C32 C31 C30 120.7(3) ?
C31 C32 C27 122.7(3) ?
C30 C33 C34 115.4(3) ?
C35 C34 C33 113.8(3) ?
C36 C35 C40 117.5(3) ?
C36 C35 C34 120.8(3) ?
C40 C35 C34 121.7(3) ?
C37 C36 C35 121.2(3) ?
C36 C37 C38 121.7(3) ?
C37 C38 C39 117.5(3) ?
C37 C38 C41 120.6(3) ?
C39 C38 C41 121.9(3) ?
C40 C39 C38 120.8(3) ?
C39 C40 C35 121.3(3) ?
C38 C41 C42 114.0(3) ?
C43 C42 C41 112.0(3) ?
C48 C43 C44 117.4(3) ?
C48 C43 C42 120.7(3) ?
C44 C43 C42 121.8(3) ?
C45 C44 C43 120.9(3) ?
C44 C45 C46 120.9(3) ?
C47 C46 C45 117.7(3) ?
C47 C46 C25 117.7(4) ?
C45 C46 C25 124.6(4) ?
C48 C47 C46 121.1(4) ?
C47 C48 C43 122.0(3) ?
C50 C49 C4 122.9(3) y
C50 C49 C51 124.0(3) y
C4 C49 C51 113.0(2) y
C49 C50 C28 122.7(3) y
C49 C50 C52 124.3(3) y
C28 C50 C52 113.0(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C22 1.510(4) ?
C1 C2 1.545(4) ?
C2 C3 1.506(4) ?
C3 C8 1.393(4) ?
C3 C4 1.395(4) ?
C4 C5 1.399(4) ?
C4 C49 1.499(4) y
C5 C6 1.385(4) ?
C6 C7 1.382(4) ?
C6 C9 1.502(4) ?
C7 C8 1.382(4) ?
C9 C10 1.529(5) ?
C10 C11 1.511(4) ?
C11 C12 1.386(5) ?
C11 C16 1.390(4) ?
C12 C13 1.380(5) ?
C13 C14 1.389(4) ?
C14 C15 1.388(5) ?
C14 C17 1.515(5) ?
C15 C16 1.378(5) ?
C17 C18 1.529(5) ?
C18 C19 1.515(4) ?
C19 C24 1.388(4) ?
C19 C20 1.390(4) ?
C20 C21 1.382(5) ?
C21 C22 1.387(5) ?
C22 C23 1.382(4) ?
C23 C24 1.382(4) ?
C25 C26 1.467(6) ?
C25 C46 1.520(5) ?
C26 C27 1.514(5) ?
C27 C32 1.391(5) ?
C27 C28 1.401(4) ?
C28 C29 1.390(4) ?
C28 C50 1.497(4) y
C29 C30 1.391(4) ?
C30 C31 1.390(5) ?
C30 C33 1.502(5) ?
C31 C32 1.372(5) ?
C33 C34 1.534(6) ?
C34 C35 1.505(5) ?
C35 C36 1.383(5) ?
C35 C40 1.392(4) ?
C36 C37 1.376(5) ?
C37 C38 1.385(5) ?
C38 C39 1.388(4) ?
C38 C41 1.508(5) ?
C39 C40 1.386(4) ?
C41 C42 1.526(5) ?
C42 C43 1.507(4) ?
C43 C48 1.374(4) ?
C43 C44 1.387(4) ?
C44 C45 1.382(5) ?
C45 C46 1.391(6) ?
C46 C47 1.375(5) ?
C47 C48 1.369(4) ?
C49 C50 1.337(4) y
C49 C51 1.506(4) y
C50 C52 1.510(4) y
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
C22 C1 C2 C3 53.4(4)
C1 C2 C3 C8 48.1(4)
C1 C2 C3 C4 -127.9(3)
C8 C3 C4 C5 -3.4(4)
C2 C3 C4 C5 172.6(3)
C8 C3 C4 C49 -177.8(3)
C2 C3 C4 C49 -1.8(4)
C3 C4 C5 C6 0.1(4)
C49 C4 C5 C6 174.8(3)
C4 C5 C6 C7 3.0(4)
C4 C5 C6 C9 -176.6(3)
C5 C6 C7 C8 -2.7(4)
C9 C6 C7 C8 176.9(3)
C6 C7 C8 C3 -0.6(5)
C4 C3 C8 C7 3.7(4)
C2 C3 C8 C7 -172.4(3)
C7 C6 C9 C10 -133.7(3)
C5 C6 C9 C10 45.9(4)
C6 C9 C10 C11 52.2(4)
C9 C10 C11 C12 -102.8(4)
C9 C10 C11 C16 72.8(4)
C16 C11 C12 C13 -2.2(5)
C10 C11 C12 C13 173.5(3)
C11 C12 C13 C14 -0.1(5)
C12 C13 C14 C15 2.3(5)
C12 C13 C14 C17 -176.9(3)
C13 C14 C15 C16 -2.1(5)
C17 C14 C15 C16 177.1(3)
C14 C15 C16 C11 -0.2(6)
C12 C11 C16 C15 2.4(5)
C10 C11 C16 C15 -173.4(3)
C15 C14 C17 C18 -141.8(3)
C13 C14 C17 C18 37.4(5)
C14 C17 C18 C19 44.6(4)
C17 C18 C19 C24 31.9(4)
C17 C18 C19 C20 -146.3(3)
C24 C19 C20 C21 -1.5(4)
C18 C19 C20 C21 176.7(3)
C19 C20 C21 C22 0.3(5)
C20 C21 C22 C23 1.1(4)
C20 C21 C22 C1 -176.5(3)
C2 C1 C22 C23 -104.1(3)
C2 C1 C22 C21 73.3(4)
C21 C22 C23 C24 -1.2(4)
C1 C22 C23 C24 176.4(3)
C22 C23 C24 C19 0.0(5)
C20 C19 C24 C23 1.4(4)
C18 C19 C24 C23 -176.9(3)
C46 C25 C26 C27 42.7(6)
C25 C26 C27 C32 53.5(5)
C25 C26 C27 C28 -121.5(4)
C32 C27 C28 C29 -3.5(4)
C26 C27 C28 C29 171.6(3)
C32 C27 C28 C50 -177.0(3)
C26 C27 C28 C50 -1.9(4)
C27 C28 C29 C30 -0.2(4)
C50 C28 C29 C30 173.5(3)
C28 C29 C30 C31 2.9(4)
C28 C29 C30 C33 -174.1(3)
C29 C30 C31 C32 -1.9(5)
C33 C30 C31 C32 175.1(3)
C30 C31 C32 C27 -1.9(5)
C28 C27 C32 C31 4.6(5)
C26 C27 C32 C31 -170.5(3)
C31 C30 C33 C34 -135.8(3)
C29 C30 C33 C34 41.1(4)
C30 C33 C34 C35 48.8(4)
C33 C34 C35 C36 -113.3(4)
C33 C34 C35 C40 63.3(4)
C40 C35 C36 C37 -1.8(5)
C34 C35 C36 C37 175.0(3)
C35 C36 C37 C38 1.3(5)
C36 C37 C38 C39 0.6(5)
C36 C37 C38 C41 -178.3(3)
C37 C38 C39 C40 -1.8(5)
C41 C38 C39 C40 177.1(3)
C38 C39 C40 C35 1.3(5)
C36 C35 C40 C39 0.5(5)
C34 C35 C40 C39 -176.2(3)
C37 C38 C41 C42 125.2(3)
C39 C38 C41 C42 -53.7(4)
C38 C41 C42 C43 -52.4(4)
C41 C42 C43 C48 108.4(4)
C41 C42 C43 C44 -67.5(4)
C48 C43 C44 C45 -1.9(5)
C42 C43 C44 C45 174.1(3)
C43 C44 C45 C46 0.7(5)
C44 C45 C46 C47 0.9(5)
C44 C45 C46 C25 179.2(3)
C26 C25 C46 C47 -95.3(5)
C26 C25 C46 C45 86.4(5)
C45 C46 C47 C48 -1.3(5)
C25 C46 C47 C48 -179.7(3)
C46 C47 C48 C43 0.1(5)
C44 C43 C48 C47 1.5(5)
C42 C43 C48 C47 -174.6(3)
C3 C4 C49 C50 -79.6(4)
C5 C4 C49 C50 105.9(3)
C3 C4 C49 C51 103.0(3)
C5 C4 C49 C51 -71.5(3)
C4 C49 C50 C28 2.7(5)
C51 C49 C50 C28 179.8(3)
C4 C49 C50 C52 -177.0(3)
C51 C49 C50 C52 0.2(5)
C29 C28 C50 C49 106.9(3)
C27 C28 C50 C49 -79.6(4)
C29 C28 C50 C52 -73.5(3)
C27 C28 C50 C52 100.1(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21186883
