#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:26:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179328 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322518.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_4322518
loop_
_publ_author_name
'Udo Brand'
'Chris A. Wright'
'John R. Shapley'
_publ_section_title
;
 Synthesis and Characterization of {Re(CO)3}4-n{PtMe3}n(OH)4, (n= 1-3). A
 Set of Heterobimetallic Hydroxy Cubane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5910
_journal_page_last               5912
_journal_paper_doi               10.1021/ic9906914
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H25 O15 Pt Re3'
_chemical_formula_weight         1235.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8513(5)
_cell_length_b                   16.9887(7)
_cell_length_c                   14.7834(6)
_cell_measurement_temperature    198(2)
_cell_volume                     2960.9(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11773
_diffrn_reflns_theta_max         21.99
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    16.996
_exptl_absorpt_correction_T_max  0.5066
_exptl_absorpt_correction_T_min  0.0417
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platy
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         -0.024
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0101P)²+43.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0697
_refine_ls_wR_factor_obs         0.0648
_reflns_number_observed          3218
_reflns_number_total             3617
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9906914_1.cif
_cod_data_source_block           Re3Pt
_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^)+(0.0101P)^2^+43.1245P] 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^)+(0.0101P)^2^+43.1245P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_group
Pt1 Pt 0.31035(4) 0.21529(3) 0.43581(3) 0.02973(14) Uani 1 d . .
Re2 Re 0.38638(4) 0.05035(3) 0.32012(3) 0.03145(14) Uani 1 d . .
Re3 Re 0.21002(4) 0.18781(3) 0.21046(3) 0.03411(15) Uani 1 d . .
Re4 Re 0.49249(4) 0.23363(3) 0.27024(3) 0.03426(15) Uani 1 d . .
O1 O 0.2413(6) 0.1243(4) 0.3368(5) 0.031(2) Uani 1 d . .
H1D H 0.1739(6) 0.0954(4) 0.3553(5) 0.038 Uiso 1 calc R .
O2 O 0.3208(5) 0.2641(4) 0.2972(5) 0.025(2) Uani 1 d . .
H2D H 0.3024(5) 0.3215(4) 0.2910(5) 0.031 Uiso 1 calc R .
O3 O 0.4613(6) 0.1557(4) 0.3837(5) 0.030(2) Uani 1 d . .
H3D H 0.5277(6) 0.1468(4) 0.4300(5) 0.036 Uiso 1 calc R .
O4 O 0.3822(6) 0.1392(4) 0.2154(5) 0.032(2) Uani 1 d . .
H4D H 0.4018(6) 0.1188(4) 0.1555(5) 0.039 Uiso 1 calc R .
C11 C 0.3094(11) 0.1538(8) 0.5512(8) 0.043(3) Uani 1 d . .
H11A H 0.3822(11) 0.1267(8) 0.5644(8) 0.065 Uiso 1 calc R .
H11B H 0.2480(11) 0.1149(8) 0.5445(8) 0.065 Uiso 1 calc R .
H11C H 0.2975(11) 0.1897(8) 0.6013(8) 0.065 Uiso 1 calc R .
C12 C 0.1643(9) 0.2663(8) 0.4621(8) 0.041(3) Uani 1 d . .
H12A H 0.1043(9) 0.2265(8) 0.4602(8) 0.062 Uiso 1 calc R .
H12B H 0.1433(9) 0.3069(8) 0.4164(8) 0.062 Uiso 1 calc R .
H12C H 0.1741(9) 0.2905(8) 0.5226(8) 0.062 Uiso 1 calc R .
C13 C 0.3909(10) 0.3025(7) 0.5074(9) 0.047(3) Uani 1 d . .
H13A H 0.3834(10) 0.3514(7) 0.4722(9) 0.070 Uiso 1 calc R .
H13B H 0.4714(10) 0.2892(7) 0.5203(9) 0.070 Uiso 1 calc R .
H13C H 0.3573(10) 0.3096(7) 0.5647(9) 0.070 Uiso 1 calc R .
C21 C 0.3870(10) -0.0142(7) 0.4240(9) 0.038(3) Uani 1 d . .
O21 O 0.3888(7) -0.0565(5) 0.4873(6) 0.049(2) Uani 1 d . .
C22 C 0.5257(12) 0.0034(8) 0.2978(9) 0.048(4) Uani 1 d . .
O22 O 0.6115(10) -0.0252(6) 0.2820(7) 0.072(3) Uani 1 d . .
C23 C 0.3106(12) -0.0293(7) 0.2552(9) 0.047(3) Uani 1 d . .
O23 O 0.2632(9) -0.0814(6) 0.2120(7) 0.070(3) Uani 1 d . .
C31 C 0.0675(12) 0.2329(9) 0.2302(9) 0.050(4) Uani 1 d . .
O31 O -0.0171(9) 0.2598(8) 0.2417(8) 0.082(4) Uani 1 d . .
C32 C 0.1327(12) 0.1086(8) 0.1420(11) 0.057(4) Uani 1 d . .
O32 O 0.0864(10) 0.0570(6) 0.0983(7) 0.077(3) Uani 1 d . .
C33 C 0.2041(10) 0.2449(7) 0.1008(9) 0.038(3) Uani 1 d . .
O33 O 0.1987(9) 0.2809(6) 0.0326(7) 0.067(3) Uani 1 d . .
C41 C 0.5730(12) 0.3133(8) 0.3340(11) 0.053(4) Uani 1 d . .
O41 O 0.6217(10) 0.3629(7) 0.3776(9) 0.089(4) Uani 1 d . .
C42 C 0.4937(12) 0.2969(8) 0.1654(10) 0.054(4) Uani 1 d . .
O42 O 0.4971(9) 0.3378(7) 0.1046(8) 0.081(3) Uani 1 d . .
C43 C 0.6346(11) 0.1933(9) 0.2465(10) 0.052(4) Uani 1 d . .
O43 O 0.7207(9) 0.1661(7) 0.2279(8) 0.084(4) Uani 1 d . .
O51 O 0.4018(15) 0.0519(9) 0.0683(10) 0.125(5) Uani 1 d . .
C51 C 0.3723(14) 0.0536(10) -0.0158(12) 0.072(5) Uani 1 d . .
C52 C 0.3093(16) -0.0110(11) -0.0588(12) 0.087(5) Uani 1 d . .
H52A H 0.3593(16) -0.0426(11) -0.0932(12) 0.131 Uiso 1 calc R .
H52B H 0.2463(16) 0.0095(11) -0.1002(12) 0.131 Uiso 1 calc R .
H52C H 0.2794(16) -0.0439(11) -0.0123(12) 0.131 Uiso 1 calc R .
C53 C 0.3991(17) 0.1220(13) -0.0678(17) 0.123(8) Uani 1 d . .
H53A H 0.3334(17) 0.1359(13) -0.1105(17) 0.184 Uiso 1 calc R .
H53B H 0.4640(17) 0.1102(13) -0.1017(17) 0.184 Uiso 1 calc R .
H53C H 0.4181(17) 0.1662(13) -0.0265(17) 0.184 Uiso 1 calc R .
O61 O 0.0540(10) 0.0672(8) 0.3961(8) 0.091(4) Uani 1 d . .
C61 C -0.0423(14) 0.0511(9) 0.3716(11) 0.061(4) Uani 1 d . .
C62 C -0.1369(16) 0.0674(15) 0.4224(14) 0.117(8) Uani 1 d . .
H62A H -0.1848(16) 0.0205(15) 0.4232(14) 0.175 Uiso 1 calc R .
H62B H -0.1814(16) 0.1110(15) 0.3937(14) 0.175 Uiso 1 calc R .
H62C H -0.1089(16) 0.0819(15) 0.4848(14) 0.175 Uiso 1 calc R .
C63 C -0.0737(18) 0.0169(14) 0.2779(16) 0.121(8) Uani 1 d . .
H63A H -0.1548(18) 0.0041(14) 0.2706(16) 0.181 Uiso 1 calc R .
H63B H -0.0295(18) -0.0310(14) 0.2708(16) 0.181 Uiso 1 calc R .
H63C H -0.0573(18) 0.0555(14) 0.2317(16) 0.181 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
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C13 Pt1 C11 88.8(5) . . ?
C13 Pt1 C12 87.2(5) . . ?
C11 Pt1 C12 88.9(5) . . ?
C13 Pt1 O2 98.2(4) . . ?
C11 Pt1 O2 170.1(4) . . ?
C12 Pt1 O2 98.5(4) . . ?
C13 Pt1 O1 169.5(4) . . ?
C11 Pt1 O1 99.5(4) . . ?
C12 Pt1 O1 99.3(4) . . ?
O2 Pt1 O1 72.8(3) . . ?
C13 Pt1 O3 99.2(4) . . ?
C11 Pt1 O3 97.5(4) . . ?
C12 Pt1 O3 171.0(4) . . ?
O2 Pt1 O3 74.5(2) . . ?
O1 Pt1 O3 73.5(3) . . ?
C13 Pt1 Re4 90.5(4) . . ?
C11 Pt1 Re4 135.4(4) . . ?
C12 Pt1 Re4 135.6(4) . . ?
O2 Pt1 Re4 38.1(2) . . ?
O1 Pt1 Re4 79.1(2) . . ?
O3 Pt1 Re4 38.9(2) . . ?
C13 Pt1 Re2 136.7(4) . . ?
C11 Pt1 Re2 91.3(4) . . ?
C12 Pt1 Re2 136.1(4) . . ?
O2 Pt1 Re2 78.7(2) . . ?
O1 Pt1 Re2 37.6(2) . . ?
O3 Pt1 Re2 37.9(2) . . ?
Re4 Pt1 Re2 60.404(14) . . ?
C13 Pt1 Re3 135.0(4) . . ?
C11 Pt1 Re3 136.1(4) . . ?
C12 Pt1 Re3 91.5(4) . . ?
O2 Pt1 Re3 37.6(2) . . ?
O1 Pt1 Re3 37.3(2) . . ?
O3 Pt1 Re3 79.5(2) . . ?
Re4 Pt1 Re3 60.323(14) . . ?
Re2 Pt1 Re3 59.574(13) . . ?
C23 Re2 C21 87.6(5) . . ?
C23 Re2 C22 89.3(6) . . ?
C21 Re2 C22 88.0(5) . . ?
C23 Re2 O4 99.5(4) . . ?
C21 Re2 O4 171.1(4) . . ?
C22 Re2 O4 97.3(4) . . ?
C23 Re2 O1 97.8(5) . . ?
C21 Re2 O1 100.5(4) . . ?
C22 Re2 O1 169.1(4) . . ?
O4 Re2 O1 73.4(3) . . ?
C23 Re2 O3 171.7(4) . . ?
C21 Re2 O3 99.2(4) . . ?
C22 Re2 O3 95.6(5) . . ?
O4 Re2 O3 73.3(3) . . ?
O1 Re2 O3 76.5(3) . . ?
C23 Re2 Re3 90.7(4) . . ?
C21 Re2 Re3 137.1(4) . . ?
C22 Re2 Re3 134.8(4) . . ?
O4 Re2 Re3 38.4(2) . . ?
O1 Re2 Re3 37.4(2) . . ?
O3 Re2 Re3 81.1(2) . . ?
C23 Re2 Pt1 135.9(4) . . ?
C21 Re2 Pt1 92.8(4) . . ?
C22 Re2 Pt1 134.8(4) . . ?
O4 Re2 Pt1 78.4(2) . . ?
O1 Re2 Pt1 38.8(2) . . ?
O3 Re2 Pt1 39.7(2) . . ?
Re3 Re2 Pt1 60.252(13) . . ?
C23 Re2 Re4 135.9(4) . . ?
C21 Re2 Re4 136.4(4) . . ?
C22 Re2 Re4 90.0(4) . . ?
O4 Re2 Re4 37.0(2) . . ?
O1 Re2 Re4 79.2(2) . . ?
O3 Re2 Re4 37.8(2) . . ?
Re3 Re2 Re4 60.291(14) . . ?
Pt1 Re2 Re4 59.635(14) . . ?
C32 Re3 C33 86.1(6) . . ?
C32 Re3 C31 88.8(6) . . ?
C33 Re3 C31 88.2(5) . . ?
C32 Re3 O1 98.1(5) . . ?
C33 Re3 O1 172.3(4) . . ?
C31 Re3 O1 98.3(4) . . ?
C32 Re3 O2 170.1(4) . . ?
C33 Re3 O2 99.7(4) . . ?
C31 Re3 O2 99.3(4) . . ?
O1 Re3 O2 75.3(3) . . ?
C32 Re3 O4 98.6(5) . . ?
C33 Re3 O4 100.1(4) . . ?
C31 Re3 O4 169.2(4) . . ?
O1 Re3 O4 72.9(3) . . ?
O2 Re3 O4 72.6(3) . . ?
C32 Re3 Re2 90.4(4) . . ?
C33 Re3 Re2 136.5(4) . . ?
C31 Re3 Re2 135.1(4) . . ?
O1 Re3 Re2 37.5(2) . . ?
O2 Re3 Re2 79.9(2) . . ?
O4 Re3 Re2 37.7(2) . . ?
C32 Re3 Pt1 136.2(5) . . ?
C33 Re3 Pt1 137.7(4) . . ?
C31 Re3 Pt1 91.2(4) . . ?
O1 Re3 Pt1 38.7(2) . . ?
O2 Re3 Pt1 38.8(2) . . ?
O4 Re3 Pt1 78.0(2) . . ?
Re2 Re3 Pt1 60.174(13) . . ?
C32 Re3 Re4 135.1(4) . . ?
C33 Re3 Re4 93.1(4) . . ?
C31 Re3 Re4 136.1(4) . . ?
O1 Re3 Re4 79.3(2) . . ?
O2 Re3 Re4 37.2(2) . . ?
O4 Re3 Re4 37.3(2) . . ?
Re2 Re3 Re4 60.372(14) . . ?
Pt1 Re3 Re4 59.636(14) . . ?
C41 Re4 C43 86.4(6) . . ?
C41 Re4 C42 87.5(6) . . ?
C43 Re4 C42 88.4(6) . . ?
C41 Re4 O2 100.1(5) . . ?
C43 Re4 O2 172.5(5) . . ?
C42 Re4 O2 95.8(5) . . ?
C41 Re4 O4 170.3(5) . . ?
C43 Re4 O4 100.2(5) . . ?
C42 Re4 O4 99.7(5) . . ?
O2 Re4 O4 72.9(3) . . ?
C41 Re4 O3 99.7(5) . . ?
C43 Re4 O3 98.4(4) . . ?
C42 Re4 O3 170.3(5) . . ?
O2 Re4 O3 76.7(2) . . ?
O4 Re4 O3 72.5(3) . . ?
C41 Re4 Pt1 91.8(4) . . ?
C43 Re4 Pt1 137.5(4) . . ?
C42 Re4 Pt1 134.0(4) . . ?
O2 Re4 Pt1 39.2(2) . . ?
O4 Re4 Pt1 78.5(2) . . ?
O3 Re4 Pt1 40.1(2) . . ?
C41 Re4 Re3 136.6(4) . . ?
C43 Re4 Re3 136.9(5) . . ?
C42 Re4 Re3 90.4(4) . . ?
O2 Re4 Re3 37.1(2) . . ?
O4 Re4 Re3 37.8(2) . . ?
O3 Re4 Re3 80.0(2) . . ?
Pt1 Re4 Re3 60.041(14) . . ?
C41 Re4 Re2 136.5(4) . . ?
C43 Re4 Re2 93.7(4) . . ?
C42 Re4 Re2 136.0(5) . . ?
O2 Re4 Re2 79.0(2) . . ?
O4 Re4 Re2 36.8(2) . . ?
O3 Re4 Re2 37.2(2) . . ?
Pt1 Re4 Re2 59.962(13) . . ?
Re3 Re4 Re2 59.337(13) . . ?
Re3 O1 Re2 105.1(3) . . ?
Re3 O1 Pt1 104.0(3) . . ?
Re2 O1 Pt1 103.6(3) . . ?
Re3 O2 Re4 105.7(3) . . ?
Re3 O2 Pt1 103.5(3) . . ?
Re4 O2 Pt1 102.7(3) . . ?
Re2 O3 Re4 105.0(3) . . ?
Re2 O3 Pt1 102.4(3) . . ?
Re4 O3 Pt1 101.0(3) . . ?
Re2 O4 Re4 106.2(3) . . ?
Re2 O4 Re3 103.9(3) . . ?
Re4 O4 Re3 104.9(3) . . ?
O21 C21 Re2 177.8(10) . . ?
O22 C22 Re2 178.5(12) . . ?
O23 C23 Re2 178.7(13) . . ?
O31 C31 Re3 179.7(11) . . ?
O32 C32 Re3 178.1(13) . . ?
O33 C33 Re3 179.0(11) . . ?
O41 C41 Re4 177.2(14) . . ?
O42 C42 Re4 176.6(14) . . ?
O43 C43 Re4 176.5(14) . . ?
O51 C51 C52 120.0(17) . . ?
O51 C51 C53 119.3(19) . . ?
C52 C51 C53 120.7(18) . . ?
O61 C61 C62 124.7(16) . . ?
O61 C61 C63 120.3(16) . . ?
C62 C61 C63 114.8(16) . . ?
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
Pt1 C13 2.006(12) . ?
Pt1 C11 2.002(12) . ?
Pt1 C12 2.009(11) . ?
Pt1 O2 2.226(7) . ?
Pt1 O1 2.226(7) . ?
Pt1 O3 2.258(7) . ?
Pt1 Re4 3.4387(7) . ?
Pt1 Re2 3.4502(6) . ?
Pt1 Re3 3.4528(7) . ?
Re2 C23 1.839(14) . ?
Re2 C21 1.887(14) . ?
Re2 C22 1.893(15) . ?
Re2 O4 2.160(7) . ?
Re2 O1 2.164(7) . ?
Re2 O3 2.169(7) . ?
Re2 Re3 3.4293(7) . ?
Re2 Re4 3.4654(7) . ?
Re3 C32 1.867(15) . ?
Re3 C33 1.884(14) . ?
Re3 C31 1.904(15) . ?
Re3 O1 2.156(7) . ?
Re3 O2 2.169(7) . ?
Re3 O4 2.195(7) . ?
Re3 Re4 3.4626(7) . ?
Re4 C41 1.86(2) . ?
Re4 C43 1.884(13) . ?
Re4 C42 1.888(14) . ?
Re4 O2 2.176(7) . ?
Re4 O4 2.173(7) . ?
Re4 O3 2.198(7) . ?
C21 O21 1.178(14) . ?
C22 O22 1.172(15) . ?
C23 O23 1.197(15) . ?
C31 O31 1.130(15) . ?
C32 O32 1.19(2) . ?
C33 O33 1.176(15) . ?
C41 O41 1.18(2) . ?
C42 O42 1.139(15) . ?
C43 O43 1.178(15) . ?
O51 C51 1.26(2) . ?
C51 C52 1.44(2) . ?
C51 C53 1.45(2) . ?
O61 C61 1.19(2) . ?
C61 C62 1.44(2) . ?
C61 C63 1.51(2) . ?
