#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051284.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_7051284
loop_
_publ_author_name
'Matthew G. Davidson'
'Andrés E. Goeta'
'Judith A. K. Howard'
'Sarah Lamb'
'Sax A. Mason'
_publ_section_title
;
 The shortest C--H···O hydrogen bonds yet
 determined by single crystal neutron diffraction: a structural study
 of two phosphonium aryloxides
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              477
_journal_page_last               479
_journal_paper_doi               10.1039/b001433h
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C35 H43 O P'
_chemical_formula_weight         510.00
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.570(1)
_cell_length_b                   17.220(1)
_cell_length_c                   19.030(1)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      50.2
_cell_measurement_theta_min      3.5
_cell_volume                     6085.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
;
  D19 - ILL
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.3137
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10445
_diffrn_reflns_theta_max         50.63
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'nuclear reactor'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.5501
_exptl_absorpt_correction_T_min  0.3577
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          3.5
_exptl_crystal_size_min          2.4
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+19.6161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0738
_refine_ls_wR_factor_obs         0.0713
_reflns_number_observed          4467
_reflns_number_total             4995
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001433h.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+19.6161P] 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^)+(0.0258P)^2^+19.6161P] 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      Pbca
_cod_database_code               7051284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-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
P1 P -0.44206(8) 0.46805(8) 0.35257(8) 0.0055(3) Uani 1 1 d . . .
C1 C -0.40628(7) 0.44739(7) 0.26639(7) 0.0084(3) Uani 1 1 d . . .
H101 H -0.35352(15) 0.42014(17) 0.27629(15) 0.0248(6) Uani 1 1 d . . .
H102 H -0.44201(17) 0.40346(16) 0.24421(16) 0.0247(6) Uani 1 1 d . . .
C2 C -0.39872(8) 0.51705(8) 0.21722(7) 0.0140(3) Uani 1 1 d . . .
H201 H -0.3804(2) 0.49704(19) 0.16595(16) 0.0360(8) Uani 1 1 d . . .
H202 H -0.3589(2) 0.55793(18) 0.23644(18) 0.0368(8) Uani 1 1 d . . .
H203 H -0.4496(2) 0.54794(19) 0.21006(19) 0.0377(8) Uani 1 1 d . . .
C11 C -0.38772(7) 0.53820(7) 0.39771(7) 0.0063(2) Uani 1 1 d . . .
C12 C -0.38443(7) 0.61494(7) 0.37242(7) 0.0080(3) Uani 1 1 d . . .
H12 H -0.41334(16) 0.63217(15) 0.32553(16) 0.0245(6) Uani 1 1 d . . .
C13 C -0.34466(7) 0.67049(7) 0.40886(7) 0.0086(3) Uani 1 1 d . . .
H13 H -0.34239(16) 0.72971(15) 0.38897(16) 0.0241(6) Uani 1 1 d . . .
C14 C -0.30923(7) 0.65033(7) 0.47103(7) 0.0082(3) Uani 1 1 d . . .
H14 H -0.27959(16) 0.69380(16) 0.50053(16) 0.0249(6) Uani 1 1 d . . .
C15 C -0.31251(7) 0.57393(7) 0.49595(7) 0.0082(3) Uani 1 1 d . . .
H15 H -0.28474(16) 0.55795(16) 0.54400(16) 0.0247(6) Uani 1 1 d . . .
C16 C -0.35126(7) 0.51791(7) 0.45921(7) 0.0074(3) Uani 1 1 d . . .
H16 H -0.35304(16) 0.45890(15) 0.47835(15) 0.0212(6) Uani 1 1 d . . .
C21 C -0.44272(7) 0.37732(7) 0.39917(6) 0.0063(2) Uani 1 1 d . . .
C22 C -0.38082(7) 0.33072(7) 0.39686(7) 0.0076(3) Uani 1 1 d . . .
H22 H -0.33253(15) 0.34876(15) 0.36846(15) 0.0210(6) Uani 1 1 d . . .
C23 C -0.38113(7) 0.25898(7) 0.43152(7) 0.0094(3) Uani 1 1 d . . .
H23 H -0.33350(16) 0.22249(16) 0.42883(17) 0.0262(6) Uani 1 1 d . . .
C24 C -0.44213(7) 0.23491(7) 0.46824(7) 0.0100(3) Uani 1 1 d . . .
H24 H -0.44213(16) 0.17898(16) 0.49478(17) 0.0264(6) Uani 1 1 d . . .
C25 C -0.50348(7) 0.28138(7) 0.47053(7) 0.0093(3) Uani 1 1 d . . .
H25 H -0.55102(15) 0.26209(16) 0.49925(17) 0.0263(6) Uani 1 1 d . . .
C26 C -0.50435(7) 0.35275(7) 0.43575(7) 0.0081(3) Uani 1 1 d . . .
H26 H -0.55252(15) 0.38841(16) 0.43683(16) 0.0235(6) Uani 1 1 d . . .
C31 C -0.53176(7) 0.50587(7) 0.34790(7) 0.0066(2) Uani 1 1 d . . .
C32 C -0.58079(7) 0.47273(7) 0.30061(7) 0.0082(3) Uani 1 1 d . . .
H32 H -0.56484(15) 0.42653(16) 0.26483(16) 0.0241(6) Uani 1 1 d . . .
C33 C -0.65208(7) 0.49838(7) 0.30009(7) 0.0085(3) Uani 1 1 d . . .
H33 H -0.69023(15) 0.47277(16) 0.26341(15) 0.0232(6) Uani 1 1 d . . .
C34 C -0.67417(7) 0.55644(7) 0.34657(7) 0.0082(3) Uani 1 1 d . . .
H34 H -0.72973(14) 0.57623(16) 0.34599(16) 0.0230(6) Uani 1 1 d . . .
C35 C -0.62493(7) 0.59022(7) 0.39294(7) 0.0082(3) Uani 1 1 d . . .
H35 H -0.64176(16) 0.63663(16) 0.42775(16) 0.0238(6) Uani 1 1 d . . .
C36 C -0.55367(7) 0.56479(7) 0.39402(7) 0.0077(3) Uani 1 1 d . . .
H36 H -0.51561(15) 0.59096(16) 0.43024(15) 0.0232(6) Uani 1 1 d . . .
O1 O -0.24417(8) 0.38047(8) 0.31590(7) 0.0068(3) Uani 1 1 d . . .
C41 C -0.17962(7) 0.35270(7) 0.30964(6) 0.0056(2) Uani 1 1 d . . .
C42 C -0.12266(7) 0.37473(7) 0.35729(7) 0.0063(2) Uani 1 1 d . . .
C43 C -0.05379(7) 0.34283(7) 0.34941(7) 0.0072(3) Uani 1 1 d . . .
H43 H -0.01106(15) 0.35869(16) 0.38593(15) 0.0223(6) Uani 1 1 d . . .
C44 C -0.03639(7) 0.29046(7) 0.29581(7) 0.0074(2) Uani 1 1 d . . .
C45 C -0.09135(7) 0.27014(7) 0.24889(7) 0.0074(3) Uani 1 1 d . . .
H45 H -0.07735(15) 0.22969(15) 0.20679(15) 0.0211(6) Uani 1 1 d . . .
C46 C -0.16116(7) 0.29848(7) 0.25413(6) 0.0060(2) Uani 1 1 d . . .
C47 C 0.03753(7) 0.25464(7) 0.28959(7) 0.0103(3) Uani 1 1 d . . .
H471 H 0.05963(18) 0.2604(2) 0.23712(18) 0.0367(8) Uani 1 1 d . . .
H472 H 0.03745(18) 0.19301(17) 0.3010(2) 0.0386(8) Uani 1 1 d . . .
H473 H 0.07571(17) 0.2815(2) 0.3253(2) 0.0381(8) Uani 1 1 d . . .
C48 C -0.13838(7) 0.43169(7) 0.41768(7) 0.0073(3) Uani 1 1 d . . .
C49 C -0.07133(7) 0.45009(8) 0.46173(7) 0.0124(3) Uani 1 1 d . . .
H491 H -0.02876(16) 0.47712(19) 0.43003(18) 0.0303(7) Uani 1 1 d . . .
H492 H -0.04936(17) 0.39878(18) 0.48772(17) 0.0298(7) Uani 1 1 d . . .
H493 H -0.08576(17) 0.49135(18) 0.50310(17) 0.0305(7) Uani 1 1 d . . .
C50 C -0.19413(7) 0.39509(7) 0.46793(7) 0.0102(3) Uani 1 1 d . . .
H501 H -0.17245(17) 0.34224(17) 0.49182(17) 0.0291(7) Uani 1 1 d . . .
H502 H -0.24348(16) 0.38070(19) 0.43979(16) 0.0279(6) Uani 1 1 d . . .
H503 H -0.20697(17) 0.43492(17) 0.51094(16) 0.0281(7) Uani 1 1 d . . .
C51 C -0.16633(7) 0.50967(7) 0.38878(7) 0.0093(3) Uani 1 1 d . . .
H511 H -0.12621(17) 0.53565(17) 0.35362(17) 0.0294(7) Uani 1 1 d . . .
H512 H -0.17636(18) 0.55040(16) 0.43183(16) 0.0281(7) Uani 1 1 d . . .
H513 H -0.21642(16) 0.50190(16) 0.35987(17) 0.0272(6) Uani 1 1 d . . .
C52 C -0.21998(6) 0.26912(7) 0.20395(6) 0.0057(2) Uani 1 1 d . . .
C53 C -0.27532(7) 0.22223(7) 0.24690(7) 0.0086(3) Uani 1 1 d . . .
H531 H -0.31940(16) 0.20176(17) 0.21354(16) 0.0252(6) Uani 1 1 d . . .
H532 H -0.29773(16) 0.25819(16) 0.28850(16) 0.0259(6) Uani 1 1 d . . .
H533 H -0.24995(16) 0.17140(17) 0.27092(16) 0.0275(6) Uani 1 1 d . . .
C54 C -0.18977(7) 0.21625(7) 0.14592(7) 0.0086(3) Uani 1 1 d . . .
H541 H -0.23376(16) 0.19915(17) 0.11061(16) 0.0258(6) Uani 1 1 d . . .
H542 H -0.16569(17) 0.16296(16) 0.16649(16) 0.0264(6) Uani 1 1 d . . .
H543 H -0.14891(16) 0.24587(17) 0.11391(15) 0.0249(6) Uani 1 1 d . . .
C55 C -0.25778(7) 0.33669(7) 0.16579(7) 0.0090(3) Uani 1 1 d . . .
H551 H -0.30022(17) 0.31423(17) 0.13101(17) 0.0282(7) Uani 1 1 d . . .
H552 H -0.21904(17) 0.36825(17) 0.13332(16) 0.0276(6) Uani 1 1 d . . .
H553 H -0.28136(18) 0.37702(16) 0.20284(16) 0.0273(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 P1 C11 107.59(9) . . ?
C31 P1 C21 109.53(10) . . ?
C11 P1 C21 110.69(10) . . ?
C31 P1 C1 111.66(10) . . ?
C11 P1 C1 111.15(10) . . ?
C21 P1 C1 106.24(9) . . ?
C2 C1 P1 115.83(10) . . ?
C2 C1 H101 110.93(19) . . ?
P1 C1 H101 104.82(18) . . ?
C2 C1 H102 111.30(19) . . ?
P1 C1 H102 105.33(19) . . ?
H101 C1 H102 108.1(3) . . ?
C1 C2 H201 109.2(2) . . ?
C1 C2 H202 111.4(2) . . ?
H201 C2 H202 107.1(3) . . ?
C1 C2 H203 112.3(2) . . ?
H201 C2 H203 108.2(3) . . ?
H202 C2 H203 108.4(3) . . ?
C16 C11 C12 120.02(11) . . ?
C16 C11 P1 120.38(10) . . ?
C12 C11 P1 119.55(11) . . ?
C13 C12 C11 119.83(12) . . ?
C13 C12 H12 119.00(18) . . ?
C11 C12 H12 121.16(18) . . ?
C12 C13 C14 120.02(11) . . ?
C12 C13 H13 119.4(2) . . ?
C14 C13 H13 120.59(19) . . ?
C13 C14 C15 119.99(12) . . ?
C13 C14 H14 120.35(19) . . ?
C15 C14 H14 119.7(2) . . ?
C16 C15 C14 120.24(12) . . ?
C16 C15 H15 119.56(18) . . ?
C14 C15 H15 120.20(19) . . ?
C15 C16 C11 119.89(11) . . ?
C15 C16 H16 119.90(18) . . ?
C11 C16 H16 120.22(19) . . ?
C22 C21 C26 120.73(11) . . ?
C22 C21 P1 118.45(10) . . ?
C26 C21 P1 120.80(10) . . ?
C23 C22 C21 119.11(12) . . ?
C23 C22 H22 119.18(18) . . ?
C21 C22 H22 121.72(18) . . ?
C24 C23 C22 120.12(12) . . ?
C24 C23 H23 120.89(19) . . ?
C22 C23 H23 119.0(2) . . ?
C25 C24 C23 120.63(11) . . ?
C25 C24 H24 119.6(2) . . ?
C23 C24 H24 119.7(2) . . ?
C24 C25 C26 120.03(12) . . ?
C24 C25 H25 120.20(19) . . ?
C26 C25 H25 119.77(19) . . ?
C25 C26 C21 119.38(12) . . ?
C25 C26 H26 119.92(19) . . ?
C21 C26 H26 120.70(19) . . ?
C32 C31 C36 120.54(12) . . ?
C32 C31 P1 119.21(10) . . ?
C36 C31 P1 120.14(11) . . ?
C33 C32 C31 119.46(11) . . ?
C33 C32 H32 119.03(19) . . ?
C31 C32 H32 121.50(19) . . ?
C32 C33 C34 120.05(12) . . ?
C32 C33 H33 119.60(19) . . ?
C34 C33 H33 120.35(19) . . ?
C33 C34 C35 120.38(12) . . ?
C33 C34 H34 119.81(19) . . ?
C35 C34 H34 119.80(19) . . ?
C36 C35 C34 119.97(12) . . ?
C36 C35 H35 119.75(19) . . ?
C34 C35 H35 120.27(19) . . ?
C35 C36 C31 119.58(12) . . ?
C35 C36 H36 119.81(18) . . ?
C31 C36 H36 120.62(19) . . ?
O1 C41 C42 121.52(12) . . ?
O1 C41 C46 121.53(12) . . ?
C42 C41 C46 116.95(11) . . ?
C43 C42 C41 119.93(11) . . ?
C43 C42 C48 120.22(11) . . ?
C41 C42 C48 119.84(11) . . ?
C44 C43 C42 122.81(12) . . ?
C44 C43 H43 117.27(19) . . ?
C42 C43 H43 119.92(19) . . ?
C43 C44 C45 117.22(11) . . ?
C43 C44 C47 122.05(11) . . ?
C45 C44 C47 120.70(11) . . ?
C46 C45 C44 123.14(11) . . ?
C46 C45 H45 119.90(19) . . ?
C44 C45 H45 116.95(18) . . ?
C45 C46 C41 119.93(11) . . ?
C45 C46 C52 120.23(11) . . ?
C41 C46 C52 119.75(11) . . ?
C44 C47 H471 112.3(2) . . ?
C44 C47 H472 112.6(2) . . ?
H471 C47 H472 105.9(3) . . ?
C44 C47 H473 111.7(2) . . ?
H471 C47 H473 106.9(3) . . ?
H472 C47 H473 107.1(3) . . ?
C49 C48 C42 112.69(10) . . ?
C49 C48 C51 106.76(10) . . ?
C42 C48 C51 110.65(10) . . ?
C49 C48 C50 106.87(10) . . ?
C42 C48 C50 109.24(10) . . ?
C51 C48 C50 110.54(10) . . ?
C48 C49 H491 111.8(2) . . ?
C48 C49 H492 112.6(2) . . ?
H491 C49 H492 108.8(3) . . ?
C48 C49 H493 109.2(2) . . ?
H491 C49 H493 107.2(3) . . ?
H492 C49 H493 106.9(3) . . ?
C48 C50 H501 110.5(2) . . ?
C48 C50 H502 110.64(19) . . ?
H501 C50 H502 108.9(3) . . ?
C48 C50 H503 110.70(19) . . ?
H501 C50 H503 106.9(3) . . ?
H502 C50 H503 109.1(3) . . ?
C48 C51 H511 110.14(19) . . ?
C48 C51 H512 110.39(19) . . ?
H511 C51 H512 108.1(3) . . ?
C48 C51 H513 111.16(18) . . ?
H511 C51 H513 108.8(3) . . ?
H512 C51 H513 108.2(3) . . ?
C46 C52 C54 112.45(10) . . ?
C46 C52 C55 111.62(10) . . ?
C54 C52 C55 105.96(10) . . ?
C46 C52 C53 108.46(10) . . ?
C54 C52 C53 108.29(10) . . ?
C55 C52 C53 109.99(10) . . ?
C52 C53 H531 111.09(19) . . ?
C52 C53 H532 110.05(18) . . ?
H531 C53 H532 108.6(3) . . ?
C52 C53 H533 110.71(19) . . ?
H531 C53 H533 107.9(3) . . ?
H532 C53 H533 108.4(3) . . ?
C52 C54 H541 109.08(19) . . ?
C52 C54 H542 112.90(19) . . ?
H541 C54 H542 107.4(2) . . ?
C52 C54 H543 112.04(18) . . ?
H541 C54 H543 107.4(3) . . ?
H542 C54 H543 107.8(3) . . ?
C52 C55 H551 110.15(18) . . ?
C52 C55 H552 110.00(19) . . ?
H551 C55 H552 107.8(3) . . ?
C52 C55 H553 111.21(19) . . ?
H551 C55 H553 109.2(3) . . ?
H552 C55 H553 108.4(3) . . ?
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
P1 C31 1.7909(19) . ?
P1 C11 1.7932(19) . ?
P1 C21 1.7965(18) . ?
P1 C1 1.8048(19) . ?
C1 C2 1.5278(18) . ?
C1 H101 1.103(3) . ?
C1 H102 1.091(3) . ?
C2 H201 1.089(3) . ?
C2 H202 1.085(4) . ?
C2 H203 1.092(4) . ?
C11 C16 1.3965(18) . ?
C11 C12 1.4077(17) . ?
C12 C13 1.3933(18) . ?
C12 H12 1.083(3) . ?
C13 C14 1.3976(19) . ?
C13 H13 1.089(3) . ?
C14 C15 1.4000(17) . ?
C14 H14 1.086(3) . ?
C15 C16 1.3919(18) . ?
C15 H15 1.085(3) . ?
C16 H16 1.080(3) . ?
C21 C22 1.4026(18) . ?
C21 C26 1.4048(18) . ?
C22 C23 1.4005(17) . ?
C22 H22 1.092(3) . ?
C23 C24 1.3939(19) . ?
C23 H23 1.086(3) . ?
C24 C25 1.3928(19) . ?
C24 H24 1.088(3) . ?
C25 C26 1.3960(18) . ?
C25 H25 1.090(3) . ?
C26 H26 1.085(3) . ?
C31 C32 1.4017(18) . ?
C31 C36 1.4018(18) . ?
C32 C33 1.3956(18) . ?
C32 H32 1.088(3) . ?
C33 C34 1.3964(18) . ?
C33 H33 1.088(3) . ?
C34 C35 1.3976(19) . ?
C34 H34 1.087(3) . ?
C35 C36 1.3940(18) . ?
C35 H35 1.084(3) . ?
C36 H36 1.085(3) . ?
O1 C41 1.296(2) . ?
C41 C42 1.4439(18) . ?
C41 C46 1.4509(17) . ?
C42 C43 1.4000(18) . ?
C42 C48 1.5390(17) . ?
C43 C44 1.3993(18) . ?
C43 H43 1.090(3) . ?
C44 C45 1.4005(18) . ?
C44 C47 1.5095(17) . ?
C45 C46 1.3888(18) . ?
C45 H45 1.093(3) . ?
C46 C52 1.5365(17) . ?
C47 H471 1.084(4) . ?
C47 H472 1.083(3) . ?
C47 H473 1.086(4) . ?
C48 C49 1.5340(18) . ?
C48 C51 1.5412(17) . ?
C48 C50 1.5438(18) . ?
C49 H491 1.098(3) . ?
C49 H492 1.092(3) . ?
C49 H493 1.094(3) . ?
C50 H501 1.094(3) . ?
C50 H502 1.090(3) . ?
C50 H503 1.094(3) . ?
C51 H511 1.097(3) . ?
C51 H512 1.094(3) . ?
C51 H513 1.089(3) . ?
C52 C54 1.5373(17) . ?
C52 C55 1.5407(17) . ?
C52 C53 1.5414(17) . ?
C53 H531 1.094(3) . ?
C53 H532 1.088(3) . ?
C53 H533 1.094(3) . ?
C54 H541 1.098(3) . ?
C54 H542 1.093(3) . ?
C54 H543 1.099(3) . ?
C55 H551 1.099(3) . ?
C55 H552 1.093(3) . ?
C55 H553 1.082(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652873
