#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:44:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178665 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/76/4077678.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_4077678
loop_
_publ_author_name
'Shafiq, Faisal'
'Szalda, David J.'
'Creutz, Carol'
'Bullock, R. Morris'
_publ_section_title
;
 Water-Soluble Tungsten Hydrides:  Synthesis, Structures, and
 Reactions of (C5H4CO2H)(CO)3WH and Related Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              824
_journal_paper_doi               10.1021/om990778x
_journal_volume                  19
_journal_year                    2000
_chemical_compound_source        CH2Cl2/ET2O
_chemical_formula_moiety         '(C16 H36 N 1+), (C9 H5 O5 W 1-) '
_chemical_formula_structural     '[N (C4H9)4] [W (C5 H4 C O2 H) (C O)3)]'
_chemical_formula_sum            'C25 H41 N O5 W'
_chemical_formula_weight         619.44
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.18(2)
_cell_angle_beta                 105.12(2)
_cell_angle_gamma                102.030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.775(2)
_cell_length_b                   11.127(2)
_cell_length_c                   13.440(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1344.3(5)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'XCAD4VAX (Sheldrick, 1993)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX-76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7815
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        '15% decay corrected'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.329
_exptl_absorpt_correction_T_max  .673
_exptl_absorpt_correction_T_min  .534
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). ActaCryst. A24,
351-359
;
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .66
_exptl_crystal_size_mid          .57
_exptl_crystal_size_min          .50
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    'xyz refined on anion with a common U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+0.4428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0797
_reflns_number_observed          5472
_reflns_number_total             7815
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990778x.cif
_cod_data_source_block           wcocpacc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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^)+(0.0451P)^2^+0.4428P] 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^)+(0.0451P)^2^+0.4428P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1344.3(4)
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4077678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
W W 0.13306(2) 0.18476(2) 0.207747(14) 0.04327(7) Uani 1 d .
C1 C 0.1685(6) 0.3277(4) 0.3216(4) 0.0500(11) Uani 1 d .
O1 O 0.1863(5) 0.4114(4) 0.3922(3) 0.0777(12) Uani 1 d .
C2 C -0.0540(6) 0.2183(5) 0.1489(4) 0.0526(11) Uani 1 d .
O2 O -0.1683(5) 0.2360(5) 0.1126(3) 0.0791(12) Uani 1 d .
C3 C 0.2125(6) 0.2983(5) 0.1302(4) 0.0576(13) Uani 1 d .
O3 O 0.2633(6) 0.3650(5) 0.0832(4) 0.0900(15) Uani 1 d .
C4 C 0.2749(6) 0.0642(5) 0.2972(4) 0.0560(12) Uani 1 d .
H4 H 0.3497(65) 0.0983(57) 0.3649(49) 0.076(3) Uiso 1 d .
C5 C 0.2856(7) 0.0453(6) 0.1941(5) 0.066(2) Uani 1 d .
H5 H 0.3678(67) 0.0728(57) 0.1689(48) 0.076(3) Uiso 1 d .
C6 C 0.1455(8) -0.0160(6) 0.1228(5) 0.068(2) Uani 1 d .
H6 H 0.1210(68) -0.0357(59) 0.0589(50) 0.076(3) Uiso 1 d .
C7 C 0.0438(7) -0.0360(5) 0.1795(4) 0.0600(13) Uani 1 d .
H7 H -0.0763(67) -0.0783(56) 0.1541(47) 0.076(3) Uiso 1 d .
C8 C 0.1254(6) 0.0133(4) 0.2901(4) 0.0514(11) Uani 1 d .
C9 C 0.0672(6) 0.0091(4) 0.3786(4) 0.0513(11) Uani 1 d .
O92 O -0.0615(4) -0.0535(3) 0.3650(3) 0.0604(9) Uani 1 d .
O91 O 0.1555(4) 0.0673(4) 0.4711(3) 0.0630(9) Uani 1 d .
H91 H 0.1137(61) 0.0423(55) 0.5409(49) 0.076(3) Uiso 1 d .
N1 N 0.7046(4) 0.5687(3) 0.2624(3) 0.0378(7) Uani 1 d .
C11 C 0.6093(5) 0.5890(4) 0.1616(3) 0.0423(9) Uani 1 d .
H111 H 0.6358(5) 0.5484(4) 0.1026(3) 0.076(3) Uiso 1 calc R
H112 H 0.5079(5) 0.5469(4) 0.1526(3) 0.076(3) Uiso 1 calc R
C12 C 0.6184(7) 0.7244(5) 0.1557(4) 0.0592(13) Uani 1 d .
H121 H 0.5892(7) 0.7657(5) 0.2129(4) 0.076(3) Uiso 1 calc R
H122 H 0.7192(7) 0.7678(5) 0.1644(4) 0.076(3) Uiso 1 calc R
C13 C 0.5208(6) 0.7332(5) 0.0515(4) 0.0576(12) Uani 1 d .
H131 H 0.5447(6) 0.6854(5) -0.0056(4) 0.076(3) Uiso 1 calc R
H132 H 0.4194(6) 0.6954(5) 0.0456(4) 0.076(3) Uiso 1 calc R
C14 C 0.5367(9) 0.8666(7) 0.0395(6) 0.094(2) Uani 1 d .
H141 H 0.4726(9) 0.8673(7) -0.0279(6) 0.076(3) Uiso 1 calc R
H142 H 0.6365(9) 0.9039(7) 0.0437(6) 0.076(3) Uiso 1 calc R
H143 H 0.5112(9) 0.9139(7) 0.0949(6) 0.076(3) Uiso 1 calc R
C21 C 0.6699(5) 0.6346(4) 0.3583(4) 0.0470(10) Uani 1 d .
H211 H 0.7367(5) 0.6242(4) 0.4219(4) 0.076(3) Uiso 1 calc R
H212 H 0.6895(5) 0.7241(4) 0.3601(4) 0.076(3) Uiso 1 calc R
C22 C 0.5152(6) 0.5888(5) 0.3614(4) 0.0571(13) Uani 1 d .
H221 H 0.5021(6) 0.5068(5) 0.3790(4) 0.076(3) Uiso 1 calc R
H222 H 0.4467(6) 0.5795(5) 0.2921(4) 0.076(3) Uiso 1 calc R
C23 C 0.4823(7) 0.6822(6) 0.4439(5) 0.0670(15) Uani 1 d .
H231 H 0.3912(7) 0.6421(6) 0.4552(5) 0.076(3) Uiso 1 calc R
H232 H 0.5599(7) 0.7004(6) 0.5104(5) 0.076(3) Uiso 1 calc R
C24 C 0.4692(7) 0.8049(6) 0.4132(5) 0.072(2) Uani 1 d .
H241 H 0.4487(7) 0.8580(6) 0.4681(5) 0.076(3) Uiso 1 calc R
H242 H 0.3908(7) 0.7881(6) 0.3483(5) 0.076(3) Uiso 1 calc R
H243 H 0.5597(7) 0.8465(6) 0.4036(5) 0.076(3) Uiso 1 calc R
C31 C 0.6739(5) 0.4283(4) 0.2536(4) 0.0459(10) Uani 1 d .
H31 H 0.6897(5) 0.3899(4) 0.1890(4) 0.076(3) Uiso 1 calc R
H312 H 0.5711(5) 0.3958(4) 0.2471(4) 0.076(3) Uiso 1 calc R
C32 C 0.7658(6) 0.3871(5) 0.3451(4) 0.0541(12) Uani 1 d .
H321 H 0.8665(6) 0.4032(5) 0.3435(4) 0.076(3) Uiso 1 calc R
H322 H 0.7654(6) 0.4363(5) 0.4114(4) 0.076(3) Uiso 1 calc R
C33 C 0.7074(8) 0.2481(5) 0.3397(5) 0.072(2) Uani 1 d .
H331 H 0.6091(8) 0.2331(5) 0.3463(5) 0.076(3) Uiso 1 calc R
H332 H 0.7013(8) 0.1993(5) 0.2714(5) 0.076(3) Uiso 1 calc R
C34 C 0.8035(10) 0.2050(8) 0.4254(7) 0.112(3) Uani 1 d .
H341 H 0.7635(10) 0.1169(8) 0.4198(7) 0.076(3) Uiso 1 calc R
H342 H 0.8082(10) 0.2522(8) 0.4932(7) 0.076(3) Uiso 1 calc R
H343 H 0.9004(10) 0.2184(8) 0.4184(7) 0.076(3) Uiso 1 calc R
C41 C 0.8660(5) 0.6257(4) 0.2785(4) 0.0452(10) Uani 1 d .
H411 H 0.8843(5) 0.7168(4) 0.2938(4) 0.076(3) Uiso 1 calc R
H412 H 0.9230(5) 0.6037(4) 0.3404(4) 0.076(3) Uiso 1 calc R
C42 C 0.9217(5) 0.5863(5) 0.1877(4) 0.0548(12) Uani 1 d .
H421 H 0.8712(5) 0.6128(5) 0.1261(4) 0.076(3) Uiso 1 calc R
H422 H 0.9026(5) 0.4952(5) 0.1698(4) 0.076(3) Uiso 1 calc R
C43 C 1.0858(6) 0.6464(6) 0.2184(5) 0.0626(13) Uani 1 d .
H431 H 1.1058(6) 0.7351(6) 0.2512(5) 0.076(3) Uiso 1 calc R
H432 H 1.1369(6) 0.6066(6) 0.2703(5) 0.076(3) Uiso 1 calc R
C44 C 1.1439(8) 0.6349(8) 0.1263(6) 0.090(2) Uani 1 d .
H441 H 1.2476(8) 0.6741(8) 0.1498(6) 0.076(3) Uiso 1 calc R
H442 H 1.0953(8) 0.6757(8) 0.0753(6) 0.076(3) Uiso 1 calc R
H443 H 1.1263(8) 0.5473(8) 0.0944(6) 0.076(3) Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.8490 6.8722 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 W C3 88.8(2) y
C1 W C2 86.3(2) y
C3 W C2 87.2(2) y
C1 W C8 103.9(2) ?
C3 W C8 154.1(2) ?
C2 W C8 115.6(2) ?
C1 W C7 135.5(2) ?
C3 W C7 135.5(2) ?
C2 W C7 96.8(2) ?
C8 W C7 35.7(2) ?
C1 W C4 100.3(2) ?
C3 W C4 121.1(2) ?
C2 W C4 150.8(2) ?
C8 W C4 35.2(2) ?
C7 W C4 58.8(2) ?
C1 W C6 157.7(2) ?
C3 W C6 103.7(2) ?
C2 W C6 112.3(2) ?
C8 W C6 57.7(2) ?
C7 W C6 34.5(2) ?
C4 W C6 57.5(2) ?
C1 W C5 127.1(2) ?
C3 W C5 96.6(2) ?
C2 W C5 146.3(2) ?
C8 W C5 57.6(2) ?
C7 W C5 57.8(2) ?
C4 W C5 34.4(2) ?
C6 W C5 34.3(2) ?
O1 C1 W 177.3(5) ?
O2 C2 W 178.7(5) ?
O3 C3 W 178.1(5) ?
C5 C4 C8 107.6(5) ?
C5 C4 W 73.6(3) ?
C8 C4 W 71.9(3) ?
C5 C4 H4 130.9(36) ?
C8 C4 H4 121.4(36) ?
W C4 H4 123.4(37) ?
C4 C5 C6 108.7(6) ?
C4 C5 W 72.0(3) ?
C6 C5 W 72.8(3) ?
C4 C5 H5 130.3(38) ?
C6 C5 H5 120.8(37) ?
W C5 H5 117.1(37) ?
C7 C6 C5 109.2(5) ?
C7 C6 W 71.9(3) ?
C5 C6 W 72.9(3) ?
C7 C6 H6 122.1(47) ?
C5 C6 H6 128.7(47) ?
W C6 H6 119.4(46) ?
C6 C7 C8 106.6(5) ?
C6 C7 W 73.6(3) ?
C8 C7 W 71.8(3) ?
C6 C7 H7 132.4(31) ?
C8 C7 H7 121.0(31) ?
W C7 H7 119.0(31) ?
C4 C8 C7 107.8(5) ?
C4 C8 C9 125.8(5) ?
C7 C8 C9 126.4(5) ?
C4 C8 W 72.9(3) ?
C7 C8 W 72.5(3) ?
C9 C8 W 121.5(3) ?
O92 C9 O91 122.2(5) ?
O92 C9 C8 120.8(5) ?
O91 C9 C8 116.9(5) ?
C9 O91 H91 114.3(29) ?
C31 N1 C11 107.1(3) ?
C31 N1 C41 110.6(3) ?
C11 N1 C41 111.3(3) ?
C31 N1 C21 111.2(3) ?
C11 N1 C21 110.3(3) ?
C41 N1 C21 106.4(3) ?
C12 C11 N1 115.9(4) ?
C12 C11 H111 108.3(3) ?
N1 C11 H111 108.3(2) ?
C12 C11 H112 108.3(3) ?
N1 C11 H112 108.3(2) ?
H111 C11 H112 107.4 ?
C13 C12 C11 111.3(4) ?
C13 C12 H121 109.4(3) ?
C11 C12 H121 109.4(3) ?
C13 C12 H122 109.4(3) ?
C11 C12 H122 109.4(3) ?
H121 C12 H122 108.0 ?
C14 C13 C12 112.6(5) ?
C14 C13 H131 109.1(4) ?
C12 C13 H131 109.1(3) ?
C14 C13 H132 109.1(4) ?
C12 C13 H132 109.1(3) ?
H131 C13 H132 107.8 ?
C13 C14 H141 109.5(4) ?
C13 C14 H142 109.5(4) ?
H141 C14 H142 109.5 ?
C13 C14 H143 109.5(4) ?
H141 C14 H143 109.5 ?
H142 C14 H143 109.5 ?
C22 C21 N1 115.7(4) ?
C22 C21 H211 108.3(3) ?
N1 C21 H211 108.3(2) ?
C22 C21 H212 108.3(3) ?
N1 C21 H212 108.3(2) ?
H211 C21 H212 107.4 ?
C21 C22 C23 110.8(4) ?
C21 C22 H221 109.5(3) ?
C23 C22 H221 109.5(3) ?
C21 C22 H222 109.5(3) ?
C23 C22 H222 109.5(3) ?
H221 C22 H222 108.1 ?
C24 C23 C22 114.2(5) ?
C24 C23 H231 108.7(3) ?
C22 C23 H231 108.7(3) ?
C24 C23 H232 108.7(3) ?
C22 C23 H232 108.7(3) ?
H231 C23 H232 107.6 ?
C23 C24 H241 109.5(3) ?
C23 C24 H242 109.5(3) ?
H241 C24 H242 109.5 ?
C23 C24 H243 109.5(3) ?
H241 C24 H243 109.5 ?
H242 C24 H243 109.5 ?
N1 C31 C32 115.6(4) ?
N1 C31 H31 108.4(2) ?
C32 C31 H31 108.4(3) ?
N1 C31 H312 108.4(2) ?
C32 C31 H312 108.4(3) ?
H31 C31 H312 107.4 ?
C33 C32 C31 111.4(5) ?
C33 C32 H321 109.3(3) ?
C31 C32 H321 109.3(3) ?
C33 C32 H322 109.3(3) ?
C31 C32 H322 109.3(3) ?
H321 C32 H322 108.0 ?
C34 C33 C32 111.6(6) ?
C34 C33 H331 109.3(4) ?
C32 C33 H331 109.3(3) ?
C34 C33 H332 109.3(4) ?
C32 C33 H332 109.3(3) ?
H331 C33 H332 108.0 ?
C33 C34 H341 109.5(4) ?
C33 C34 H342 109.5(4) ?
H341 C34 H342 109.5 ?
C33 C34 H343 109.5(4) ?
H341 C34 H343 109.5 ?
H342 C34 H343 109.5 ?
C42 C41 N1 116.1(4) ?
C42 C41 H411 108.3(3) ?
N1 C41 H411 108.3(2) ?
C42 C41 H412 108.3(3) ?
N1 C41 H412 108.3(2) ?
H411 C41 H412 107.4 ?
C41 C42 C43 109.4(4) ?
C41 C42 H421 109.8(3) ?
C43 C42 H421 109.8(3) ?
C41 C42 H422 109.8(3) ?
C43 C42 H422 109.8(3) ?
H421 C42 H422 108.2 ?
C44 C43 C42 112.7(5) ?
C44 C43 H431 109.0(4) ?
C42 C43 H431 109.0(3) ?
C44 C43 H432 109.0(4) ?
C42 C43 H432 109.0(3) ?
H431 C43 H432 107.8 ?
C43 C44 H441 109.5(4) ?
C43 C44 H442 109.5(4) ?
H441 C44 H442 109.5 ?
C43 C44 H443 109.5(4) ?
H441 C44 H443 109.5 ?
H442 C44 H443 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
W C1 1.925(5) y
W C3 1.929(6) y
W C2 1.932(5) y
W C8 2.351(5) ?
W C7 2.361(5) ?
W C4 2.364(5) ?
W C6 2.383(5) ?
W C5 2.384(6) ?
C1 O1 1.168(6) y
C2 O2 1.167(6) y
C3 O3 1.164(7) y
C4 C5 1.403(8) y
C4 C8 1.425(8) y
C4 H4 0.97(6) ?
C5 C6 1.406(9) y
C5 H5 0.96(6) ?
C6 C7 1.406(9) y
C6 H6 0.81(6) ?
C7 C8 1.443(7) y
C7 H7 1.11(6) ?
C8 C9 1.450(7) y
C9 O92 1.255(6) y
C9 O91 1.288(6) y
O91 H91 1.17(6) y
N1 C31 1.507(5) ?
N1 C11 1.511(5) ?
N1 C41 1.516(5) ?
N1 C21 1.530(5) ?
C11 C12 1.506(6) ?
C11 H111 0.97 ?
C11 H112 0.97 ?
C12 C13 1.506(7) ?
C12 H121 0.97 ?
C12 H122 0.97 ?
C13 C14 1.499(8) ?
C13 H131 0.97 ?
C13 H132 0.97 ?
C14 H141 0.96 ?
C14 H142 0.96 ?
C14 H143 0.96 ?
C21 C22 1.505(7) ?
C21 H211 0.97 ?
C21 H212 0.97 ?
C22 C23 1.539(7) ?
C22 H221 0.97 ?
C22 H222 0.97 ?
C23 C24 1.509(8) ?
C23 H231 0.97 ?
C23 H232 0.97 ?
C24 H241 0.96 ?
C24 H242 0.96 ?
C24 H243 0.96 ?
C31 C32 1.518(7) ?
C31 H31 0.97 ?
C31 H312 0.97 ?
C32 C33 1.516(7) ?
C32 H321 0.97 ?
C32 H322 0.97 ?
C33 C34 1.496(9) ?
C33 H331 0.97 ?
C33 H332 0.97 ?
C34 H341 0.96 ?
C34 H342 0.96 ?
C34 H343 0.96 ?
C41 C42 1.502(6) ?
C41 H411 0.97 ?
C41 H412 0.97 ?
C42 C43 1.520(7) ?
C42 H421 0.97 ?
C42 H422 0.97 ?
C43 C44 1.489(8) ?
C43 H431 0.97 ?
C43 H432 0.97 ?
C44 H441 0.96 ?
C44 H442 0.96 ?
C44 H443 0.96 ?
