#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:41:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178663 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/74/4077465.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_4077465
loop_
_publ_author_name
'Du, Shaowu'
'Ellis, Dianne D.'
'Jelliss, Paul A.'
'Kautz, Jason A.'
'Malget, John M.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Studies with the Ruthenacarborane Complex
 [Ru(CO)(PPh3)(THF)(η5-7,8-C2B9H11)]:  Reactions with Terminal
 Alkynes†
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1983
_journal_paper_doi               10.1021/om000018i
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C29 H32 B9 O P Ru'
_chemical_formula_structural
"'[Ru(CO)(PPh~3~){\h^2^:\h^5^-9-C(H)=C(H)Ph-7,8-C~2~B~9~H~10~}]'"
_chemical_formula_sum            'C29 H32 B9 O P Ru'
_chemical_formula_weight         625.88
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.085(10)
_cell_angle_beta                 94.810(13)
_cell_angle_gamma                107.214(12)
_cell_formula_units_Z            2
_cell_length_a                   9.4769(16)
_cell_length_b                   10.7559(12)
_cell_length_c                   16.4336(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     1481.6(4)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω-2θ 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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4131
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        7.51
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.93016
_exptl_absorpt_correction_T_min  0.89519
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'applied with SHELXTL version 5.03'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.8938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3432
_reflns_number_total             3852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000018i.cif
_cod_data_source_block           8
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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 
;
_cod_original_cell_volume        1481.6(3)
_cod_database_code               4077465
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru Ru 0.13305(3) 0.03763(3) 0.292820(18) 0.03489(12) Uani 1 1 d .
C1 C -0.0034(4) -0.1285(4) 0.1611(2) 0.0440(9) Uani 1 1 d .
H1 H 0.0452 -0.0910 0.1114 0.053 Uiso 1 1 calc R
C2 C 0.0842(4) -0.1891(4) 0.2173(2) 0.0414(9) Uani 1 1 d .
H2 H 0.1934 -0.1978 0.2038 0.050 Uiso 1 1 calc R
B3 B 0.0437(5) -0.1457(5) 0.3235(3) 0.0460(11) Uani 1 1 d .
B4 B -0.0968(5) -0.0590(5) 0.3237(3) 0.0496(11) Uani 1 1 d .
H4 H -0.1193 0.0146 0.3812 0.060 Uiso 1 1 calc R
B5 B -0.1138(5) -0.0457(5) 0.2167(3) 0.0469(11) Uani 1 1 d .
H5 H -0.1413 0.0404 0.2051 0.056 Uiso 1 1 calc R
B6 B -0.0631(5) -0.3090(5) 0.1372(3) 0.0554(12) Uani 1 1 d .
H6 H -0.0551 -0.3891 0.0775 0.066 Uiso 1 1 calc R
B7 B -0.0318(5) -0.3183(5) 0.2420(3) 0.0557(12) Uani 1 1 d .
H7 H -0.0004 -0.4042 0.2512 0.067 Uiso 1 1 calc R
B8 B -0.1490(5) -0.2425(5) 0.3051(4) 0.0584(13) Uani 1 1 d .
H8 H -0.1968 -0.2819 0.3543 0.070 Uiso 1 1 calc R
B9 B -0.2495(5) -0.1808(5) 0.2380(4) 0.0576(13) Uani 1 1 d .
H9 H -0.3645 -0.1804 0.2425 0.069 Uiso 1 1 calc R
B10 B -0.1912(5) -0.2195(5) 0.1356(3) 0.0539(12) Uani 1 1 d .
H10 H -0.2661 -0.2417 0.0738 0.065 Uiso 1 1 calc R
B11 B -0.2136(5) -0.3417(5) 0.1904(4) 0.0614(13) Uani 1 1 d .
H11 H -0.3047 -0.4442 0.1657 0.074 Uiso 1 1 calc R
C3 C 0.1272(4) 0.2110(4) 0.3585(3) 0.0458(9) Uani 1 1 d .
O3 O 0.1136(3) 0.3141(3) 0.3991(2) 0.0735(9) Uani 1 1 d .
C4 C 0.1779(4) -0.0459(4) 0.3955(3) 0.0458(9) Uani 1 1 d .
H4A H 0.155(4) -0.005(4) 0.447(3) 0.055 Uiso 1 1 d .
C5 C 0.3241(4) 0.0055(4) 0.3809(2) 0.0423(9) Uani 1 1 d .
H5A H 0.355(4) -0.055(4) 0.335(2) 0.051 Uiso 1 1 d .
C41 C 0.4508(4) 0.1161(4) 0.4482(2) 0.0443(9) Uani 1 1 d .
C42 C 0.5990(4) 0.1258(4) 0.4392(3) 0.0516(10) Uani 1 1 d .
H42 H 0.6160 0.0644 0.3893 0.062 Uiso 1 1 calc R
C43 C 0.7196(5) 0.2246(5) 0.5029(3) 0.0663(13) Uani 1 1 d .
H43 H 0.8173 0.2300 0.4956 0.080 Uiso 1 1 calc R
C44 C 0.6966(6) 0.3164(5) 0.5783(3) 0.0786(15) Uani 1 1 d .
H44 H 0.7784 0.3837 0.6212 0.094 Uiso 1 1 calc R
C45 C 0.5523(6) 0.3070(5) 0.5888(3) 0.0712(13) Uani 1 1 d .
H45 H 0.5360 0.3668 0.6396 0.085 Uiso 1 1 calc R
C46 C 0.4313(5) 0.2092(4) 0.5243(3) 0.0583(11) Uani 1 1 d .
H46 H 0.3342 0.2055 0.5319 0.070 Uiso 1 1 calc R
P P 0.31817(9) 0.14828(9) 0.22606(6) 0.0338(2) Uani 1 1 d .
C11 C 0.5091(4) 0.2542(4) 0.2887(2) 0.0373(8) Uani 1 1 d .
C12 C 0.6378(4) 0.2377(4) 0.2591(3) 0.0495(10) Uani 1 1 d .
H12 H 0.6293 0.1641 0.2075 0.059 Uiso 1 1 calc R
C13 C 0.7779(4) 0.3298(5) 0.3060(3) 0.0614(12) Uani 1 1 d .
H13 H 0.8637 0.3190 0.2856 0.074 Uiso 1 1 calc R
C14 C 0.7920(5) 0.4372(5) 0.3825(3) 0.0604(11) Uani 1 1 d .
H14 H 0.8871 0.4984 0.4145 0.073 Uiso 1 1 calc R
C15 C 0.6644(5) 0.4547(4) 0.4122(3) 0.0547(10) Uani 1 1 d .
H15 H 0.6737 0.5287 0.4638 0.066 Uiso 1 1 calc R
C16 C 0.5248(4) 0.3635(4) 0.3660(2) 0.0447(9) Uani 1 1 d .
H16 H 0.4395 0.3752 0.3869 0.054 Uiso 1 1 calc R
C21 C 0.3402(4) 0.0170(4) 0.1284(2) 0.0372(8) Uani 1 1 d .
C22 C 0.4030(4) -0.0806(4) 0.1382(2) 0.0441(9) Uani 1 1 d .
H22 H 0.4411 -0.0736 0.1941 0.053 Uiso 1 1 calc R
C23 C 0.4092(5) -0.1867(4) 0.0659(3) 0.0553(11) Uani 1 1 d .
H23 H 0.4528 -0.2501 0.0735 0.066 Uiso 1 1 calc R
C24 C 0.3527(5) -0.2008(5) -0.0164(3) 0.0614(12) Uani 1 1 d .
H24 H 0.3554 -0.2742 -0.0650 0.074 Uiso 1 1 calc R
C25 C 0.2908(4) -0.1039(4) -0.0271(3) 0.0555(11) Uani 1 1 d .
H25 H 0.2527 -0.1121 -0.0834 0.067 Uiso 1 1 calc R
C26 C 0.2852(4) 0.0033(4) 0.0440(2) 0.0445(9) Uani 1 1 d .
H26 H 0.2440 0.0678 0.0357 0.053 Uiso 1 1 calc R
C31 C 0.2718(4) 0.2727(3) 0.1833(2) 0.0370(8) Uani 1 1 d .
C32 C 0.1249(4) 0.2623(4) 0.1607(3) 0.0542(10) Uani 1 1 d .
H32 H 0.0473 0.1925 0.1680 0.065 Uiso 1 1 calc R
C33 C 0.0917(5) 0.3550(5) 0.1270(3) 0.0635(12) Uani 1 1 d .
H33 H -0.0083 0.3462 0.1111 0.076 Uiso 1 1 calc R
C34 C 0.2039(5) 0.4588(4) 0.1169(3) 0.0581(11) Uani 1 1 d .
H34 H 0.1807 0.5213 0.0948 0.070 Uiso 1 1 calc R
C35 C 0.3492(5) 0.4704(4) 0.1392(3) 0.0611(12) Uani 1 1 d .
H35 H 0.4262 0.5412 0.1324 0.073 Uiso 1 1 calc R
C36 C 0.3836(4) 0.3777(4) 0.1719(3) 0.0524(10) Uani 1 1 d .
H36 H 0.4839 0.3863 0.1865 0.063 Uiso 1 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C3 Ru B3 123.52(17) y
C3 Ru C4 102.24(16) y
B3 Ru C4 40.43(16) y
C3 Ru C2 166.50(14) y
B3 Ru C2 47.44(15) ?
C4 Ru C2 76.24(14) y
C3 Ru C1 132.86(15) y
B3 Ru C1 76.68(16) ?
C4 Ru C1 114.61(15) y
C2 Ru C1 41.56(13) ?
C3 Ru B4 87.68(16) y
B3 Ru B4 48.73(16) ?
C4 Ru B4 73.72(15) y
C2 Ru B4 79.00(15) ?
C1 Ru B4 76.21(15) ?
C3 Ru B5 94.44(16) y
B3 Ru B5 79.81(17) ?
C4 Ru B5 116.61(15) y
C2 Ru B5 74.79(14) ?
C1 Ru B5 43.52(14) ?
B4 Ru B5 46.13(16) ?
C3 Ru P 89.03(12) y
B3 Ru P 144.05(12) y
C4 Ru P 125.28(10) y
C2 Ru P 102.86(9) y
C1 Ru P 92.50(10) y
B4 Ru P 160.95(12) y
B5 Ru P 115.56(11) y
C3 Ru C5 104.46(15) y
B3 Ru C5 68.74(15) ?
C4 Ru C5 35.15(13) ?
C2 Ru C5 82.17(13) ?
C1 Ru C5 122.64(13) ?
B4 Ru C5 108.86(15) ?
B5 Ru C5 148.48(15) ?
P Ru C5 90.14(9) y
C2 C1 B10 110.7(3) ?
C2 C1 B5 113.4(3) ?
B10 C1 B5 63.5(2) ?
C2 C1 B6 60.5(2) ?
B10 C1 B6 61.5(3) ?
B5 C1 B6 114.7(3) ?
C2 C1 Ru 67.52(18) ?
B10 C1 Ru 127.2(3) ?
B5 C1 Ru 69.54(19) ?
B6 C1 Ru 124.6(3) ?
C1 C2 B7 113.2(3) ?
C1 C2 B6 64.1(2) ?
B7 C2 B6 62.9(3) ?
C1 C2 B3 109.5(3) ?
B7 C2 B3 62.3(3) ?
B6 C2 B3 114.1(3) ?
C1 C2 Ru 70.92(18) ?
B7 C2 Ru 123.5(2) ?
B6 C2 Ru 131.0(3) ?
B3 C2 Ru 63.81(18) ?
C4 B3 B8 142.5(4) ?
C4 B3 C2 114.0(3) ?
B8 B3 C2 103.4(3) ?
C4 B3 B7 143.3(4) ?
B8 B3 B7 60.2(3) ?
C2 B3 B7 56.8(2) ?
C4 B3 B4 107.8(3) ?
B8 B3 B4 60.0(3) ?
C2 B3 B4 106.3(3) ?
B7 B3 B4 108.8(3) ?
C4 B3 Ru 72.6(2) ?
B8 B3 Ru 124.9(3) ?
C2 B3 Ru 68.76(18) ?
B7 B3 Ru 123.1(3) ?
B4 B3 Ru 70.0(2) ?
B9 B4 B8 60.6(3) ?
B9 B4 B5 59.9(3) ?
B8 B4 B5 106.7(3) ?
B9 B4 B3 105.3(3) ?
B8 B4 B3 57.8(2) ?
B5 B4 B3 103.7(3) ?
B9 B4 Ru 120.4(3) ?
B8 B4 Ru 114.9(3) ?
B5 B4 Ru 67.60(19) ?
B3 B4 Ru 61.30(18) ?
C1 B5 B9 103.7(3) ?
C1 B5 B10 58.0(2) ?
B9 B5 B10 59.5(3) ?
C1 B5 B4 106.9(3) ?
B9 B5 B4 58.9(3) ?
B10 B5 B4 108.0(3) ?
C1 B5 Ru 66.94(18) ?
B9 B5 Ru 118.3(3) ?
B10 B5 Ru 120.0(3) ?
B4 B5 Ru 66.3(2) ?
C2 B6 B11 105.1(3) ?
C2 B6 C1 55.3(2) ?
B11 B6 C1 104.7(3) ?
C2 B6 B10 103.4(3) ?
B11 B6 B10 61.7(3) ?
C1 B6 B10 57.8(2) ?
C2 B6 B7 58.4(3) ?
B11 B6 B7 60.4(3) ?
C1 B6 B7 102.7(3) ?
B10 B6 B7 108.6(4) ?
C2 B7 B6 58.7(2) ?
C2 B7 B11 104.4(3) ?
B6 B7 B11 59.2(3) ?
C2 B7 B8 105.8(3) ?
B6 B7 B8 108.2(4) ?
B11 B7 B8 60.4(3) ?
C2 B7 B3 60.9(2) ?
B6 B7 B3 109.6(3) ?
B11 B7 B3 107.9(3) ?
B8 B7 B3 59.2(3) ?
B3 B8 B7 60.6(3) ?
B3 B8 B11 108.3(3) ?
B7 B8 B11 59.5(3) ?
B3 B8 B4 62.2(3) ?
B7 B8 B4 110.9(3) ?
B11 B8 B4 109.3(4) ?
B3 B8 B9 107.4(3) ?
B7 B8 B9 107.4(4) ?
B11 B8 B9 60.3(3) ?
B4 B8 B9 58.8(3) ?
B4 B9 B10 110.6(3) ?
B4 B9 B5 61.2(3) ?
B10 B9 B5 60.4(3) ?
B4 B9 B11 109.9(3) ?
B10 B9 B11 60.4(3) ?
B5 B9 B11 108.6(3) ?
B4 B9 B8 60.6(3) ?
B10 B9 B8 107.5(3) ?
B5 B9 B8 107.7(3) ?
B11 B9 B8 59.3(3) ?
C1 B10 B6 60.7(2) ?
C1 B10 B9 104.5(3) ?
B6 B10 B9 108.2(4) ?
C1 B10 B5 58.4(2) ?
B6 B10 B5 109.8(3) ?
B9 B10 B5 60.1(3) ?
C1 B10 B11 104.6(3) ?
B6 B10 B11 58.6(3) ?
B9 B10 B11 60.5(3) ?
B5 B10 B11 108.5(4) ?
B6 B11 B7 60.4(3) ?
B6 B11 B8 108.9(3) ?
B7 B11 B8 60.1(3) ?
B6 B11 B10 59.7(3) ?
B7 B11 B10 107.1(3) ?
B8 B11 B10 107.4(3) ?
B6 B11 B9 108.1(3) ?
B7 B11 B9 107.9(4) ?
B8 B11 B9 60.4(3) ?
B10 B11 B9 59.2(3) ?
O3 C3 Ru 175.4(3) y
C5 C4 B3 123.9(4) y
C5 C4 Ru 79.3(2) y
B3 C4 Ru 67.0(2) ?
C4 C5 C41 124.3(4) ?
C4 C5 Ru 65.6(2) y
C41 C5 Ru 126.6(2) y
C46 C41 C42 117.3(4) ?
C46 C41 C5 122.8(4) ?
C42 C41 C5 119.8(4) ?
C43 C42 C41 121.0(4) ?
C42 C43 C44 120.4(5) ?
C45 C44 C43 119.4(5) ?
C44 C45 C46 120.3(5) ?
C45 C46 C41 121.6(4) ?
C11 P C21 105.57(16) ?
C11 P C31 100.39(15) ?
C21 P C31 103.53(16) ?
C11 P Ru 120.45(11) y
C21 P Ru 109.85(11) y
C31 P Ru 115.30(11) y
C16 C11 C12 118.8(3) ?
C16 C11 P 117.4(3) ?
C12 C11 P 123.5(3) ?
C13 C12 C11 120.2(4) ?
C14 C13 C12 120.5(4) ?
C13 C14 C15 119.8(4) ?
C16 C15 C14 120.2(4) ?
C15 C16 C11 120.6(4) ?
C26 C21 C22 118.0(3) ?
C26 C21 P 122.2(3) ?
C22 C21 P 119.6(3) ?
C23 C22 C21 120.6(4) ?
C24 C23 C22 121.1(4) ?
C23 C24 C25 119.0(4) ?
C26 C25 C24 120.8(4) ?
C25 C26 C21 120.6(4) ?
C32 C31 C36 118.1(3) ?
C32 C31 P 121.0(3) ?
C36 C31 P 120.9(3) ?
C31 C32 C33 120.3(4) ?
C34 C33 C32 120.7(4) ?
C35 C34 C33 119.6(4) ?
C34 C35 C36 120.3(4) ?
C31 C36 C35 121.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru C3 1.844(4) y
Ru B3 2.144(4) y
Ru C4 2.221(4) y
Ru C2 2.227(3) y
Ru C1 2.277(4) y
Ru B4 2.296(4) y
Ru B5 2.319(4) y
Ru P 2.3746(10) y
Ru C5 2.397(4) y
C1 C2 1.598(5) ?
C1 B10 1.696(6) ?
C1 B5 1.704(5) ?
C1 B6 1.749(6) ?
C2 B7 1.686(6) ?
C2 B6 1.692(6) ?
C2 B3 1.759(5) ?
B3 C4 1.510(6) y
B3 B8 1.757(6) ?
B3 B7 1.782(7) ?
B3 B4 1.837(6) ?
B4 B9 1.767(7) ?
B4 B8 1.798(6) ?
B4 B5 1.808(7) ?
B5 B9 1.786(6) ?
B5 B10 1.791(6) ?
B6 B11 1.741(7) ?
B6 B10 1.762(7) ?
B6 B7 1.763(7) ?
B7 B11 1.764(7) ?
B7 B8 1.775(7) ?
B8 B11 1.780(8) ?
B8 B9 1.799(7) ?
B9 B10 1.774(7) ?
B9 B11 1.797(7) ?
B10 B11 1.796(7) ?
C3 O3 1.143(4) y
C4 C5 1.404(5) y
C5 C41 1.467(5) y
C41 C46 1.390(5) ?
C41 C42 1.401(5) ?
C42 C43 1.373(6) ?
C43 C44 1.389(7) ?
C44 C45 1.371(7) ?
C45 C46 1.377(6) ?
P C11 1.825(3) y
P C21 1.833(3) y
P C31 1.841(3) y
C11 C16 1.382(5) ?
C11 C12 1.388(5) ?
C12 C13 1.374(6) ?
C13 C14 1.365(6) ?
C14 C15 1.381(6) ?
C15 C16 1.366(5) ?
C21 C26 1.385(5) ?
C21 C22 1.395(5) ?
C22 C23 1.372(5) ?
C23 C24 1.354(6) ?
C24 C25 1.388(6) ?
C25 C26 1.365(5) ?
C31 C32 1.372(5) ?
C31 C36 1.378(5) ?
C32 C33 1.385(5) ?
C33 C34 1.361(6) ?
C34 C35 1.352(6) ?
C35 C36 1.380(5) ?
