#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:12:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179681 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000341.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_7000341
loop_
_publ_author_name
'Ledger, Araminta E. W.'
'Slatford, Paul A.'
'Lowe, John P.'
'Mahon, Mary F.'
'Whittlesey, Michael K.'
'Williams, Jonathan M. J.'
_publ_section_title
;
 Ruthenium xantphos complexes in hydrogen transfer processes:
 reactivity and mechanistic studies
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              716
_journal_paper_doi               10.1039/b813543f
_journal_year                    2009
_chemical_formula_sum            'C41 H34 O3 P2 Ru'
_chemical_formula_weight         737.69
_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                73.413(1)
_cell_angle_beta                 73.881(1)
_cell_angle_gamma                73.441(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0620(2)
_cell_length_b                   10.6710(2)
_cell_length_c                   18.1510(4)
_cell_measurement_reflns_used    16400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1749.00(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25664
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.510
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0056P)²+2.3758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                5643
_reflns_number_total             7924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813543f.txt
_cod_data_source_block           Compound_20_h07mkw4
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000341
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.76543(3) 0.56365(3) 0.727269(15) 0.02494(10) Uani 1 1 d D . .
P1 P 0.87712(9) 0.73306(8) 0.63155(5) 0.0237(2) Uani 1 1 d . . .
P2 P 0.86803(9) 0.52924(8) 0.83689(5) 0.02196(19) Uani 1 1 d . . .
O1 O 0.5071(3) 0.7757(3) 0.77833(15) 0.0430(7) Uani 1 1 d . . .
O2 O 0.6845(3) 0.4702(3) 0.60678(15) 0.0473(7) Uani 1 1 d . . .
O3 O 0.8699(2) 0.8056(2) 0.77235(11) 0.0231(5) Uani 1 1 d . . .
C1 C 0.5974(4) 0.6984(4) 0.7604(2) 0.0351(9) Uani 1 1 d . . .
C2 C 0.7119(4) 0.5136(3) 0.6504(2) 0.0313(8) Uani 1 1 d . . .
C3 C 0.8106(3) 0.9205(3) 0.72278(17) 0.0230(7) Uani 1 1 d . . .
C4 C 0.8171(3) 0.9038(3) 0.64830(18) 0.0244(7) Uani 1 1 d . . .
C5 C 0.7667(4) 1.0190(3) 0.59431(19) 0.0301(8) Uani 1 1 d . . .
H5 H 0.7706 1.0138 0.5423 0.036 Uiso 1 1 calc R . .
C6 C 0.7114(4) 1.1400(3) 0.6165(2) 0.0351(9) Uani 1 1 d . . .
H6 H 0.6792 1.2178 0.5790 0.042 Uiso 1 1 calc R . .
C7 C 0.7018(4) 1.1505(3) 0.69218(19) 0.0325(8) Uani 1 1 d . . .
H7 H 0.6606 1.2346 0.7063 0.039 Uiso 1 1 calc R . .
C8 C 0.7518(3) 1.0394(3) 0.74790(18) 0.0257(7) Uani 1 1 d . . .
C9 C 0.7492(4) 1.0442(3) 0.83155(18) 0.0262(7) Uani 1 1 d . . .
C10 C 0.7513(3) 0.9034(3) 0.88406(18) 0.0237(7) Uani 1 1 d . . .
C11 C 0.7022(3) 0.8785(3) 0.96571(18) 0.0281(8) Uani 1 1 d . . .
H11 H 0.6624 0.9516 0.9909 0.034 Uiso 1 1 calc R . .
C12 C 0.7109(4) 0.7476(3) 1.01060(18) 0.0298(8) Uani 1 1 d . . .
H12 H 0.6809 0.7323 1.0662 0.036 Uiso 1 1 calc R . .
C13 C 0.7629(3) 0.6400(3) 0.97486(18) 0.0262(7) Uani 1 1 d . . .
H13 H 0.7658 0.5514 1.0061 0.031 Uiso 1 1 calc R . .
C14 C 0.8111(3) 0.6598(3) 0.89361(17) 0.0225(7) Uani 1 1 d . . .
C15 C 0.8078(3) 0.7926(3) 0.85176(17) 0.0234(7) Uani 1 1 d . . .
C16 C 0.6163(4) 1.1439(4) 0.8615(2) 0.0389(9) Uani 1 1 d . . .
H16A H 0.5322 1.1211 0.8562 0.058 Uiso 1 1 calc R . .
H16B H 0.6215 1.2347 0.8305 0.058 Uiso 1 1 calc R . .
H16C H 0.6100 1.1398 0.9169 0.058 Uiso 1 1 calc R . .
C17 C 0.8822(4) 1.0876(3) 0.8318(2) 0.0360(9) Uani 1 1 d . . .
H17A H 0.8816 1.0892 0.8856 0.054 Uiso 1 1 calc R . .
H17B H 0.8825 1.1774 0.7979 0.054 Uiso 1 1 calc R . .
H17C H 0.9673 1.0239 0.8121 0.054 Uiso 1 1 calc R . .
C18 C 0.8391(4) 0.7660(3) 0.53351(18) 0.0289(8) Uani 1 1 d . . .
C19 C 0.9441(4) 0.7657(4) 0.46507(19) 0.0420(10) Uani 1 1 d . . .
H19 H 1.0412 0.7442 0.4678 0.050 Uiso 1 1 calc R . .
C20 C 0.9068(5) 0.7969(5) 0.3927(2) 0.0559(12) Uani 1 1 d . . .
H20 H 0.9792 0.7964 0.3462 0.067 Uiso 1 1 calc R . .
C21 C 0.7682(5) 0.8283(4) 0.3874(2) 0.0530(12) Uani 1 1 d . . .
H21 H 0.7444 0.8495 0.3375 0.064 Uiso 1 1 calc R . .
C22 C 0.6614(5) 0.8292(4) 0.4556(2) 0.0467(10) Uani 1 1 d . . .
H22 H 0.5645 0.8521 0.4522 0.056 Uiso 1 1 calc R . .
C23 C 0.6974(4) 0.7965(4) 0.5281(2) 0.0368(9) Uani 1 1 d . . .
H23 H 0.6248 0.7949 0.5746 0.044 Uiso 1 1 calc R . .
C24 C 1.0705(4) 0.7043(3) 0.61085(17) 0.0284(8) Uani 1 1 d . . .
C25 C 1.1512(4) 0.5846(4) 0.5918(2) 0.0410(9) Uani 1 1 d . . .
H25 H 1.1056 0.5189 0.5905 0.049 Uiso 1 1 calc R . .
C26 C 1.2997(4) 0.5598(4) 0.5744(2) 0.0468(11) Uani 1 1 d . . .
H26 H 1.3547 0.4785 0.5600 0.056 Uiso 1 1 calc R . .
C27 C 1.3650(4) 0.6533(5) 0.5781(2) 0.0486(11) Uani 1 1 d . . .
H27 H 1.4657 0.6364 0.5663 0.058 Uiso 1 1 calc R . .
C28 C 1.2869(4) 0.7708(5) 0.5987(2) 0.0463(10) Uani 1 1 d . . .
H28 H 1.3335 0.8342 0.6022 0.056 Uiso 1 1 calc R . .
C29 C 1.1394(4) 0.7977(4) 0.61457(19) 0.0353(9) Uani 1 1 d . . .
H29 H 1.0856 0.8800 0.6280 0.042 Uiso 1 1 calc R . .
C30 C 0.8296(4) 0.3862(3) 0.91828(17) 0.0244(7) Uani 1 1 d . . .
C31 C 0.9334(4) 0.2971(3) 0.95577(19) 0.0303(8) Uani 1 1 d . . .
H31 H 1.0297 0.3035 0.9364 0.036 Uiso 1 1 calc R . .
C32 C 0.8971(4) 0.1981(4) 1.0219(2) 0.0395(9) Uani 1 1 d . . .
H32 H 0.9694 0.1357 1.0463 0.047 Uiso 1 1 calc R . .
C33 C 0.7584(4) 0.1897(4) 1.0520(2) 0.0395(9) Uani 1 1 d . . .
H33 H 0.7342 0.1232 1.0978 0.047 Uiso 1 1 calc R . .
C34 C 0.6537(4) 0.2792(4) 1.0152(2) 0.0372(9) Uani 1 1 d . . .
H34 H 0.5572 0.2742 1.0361 0.045 Uiso 1 1 calc R . .
C35 C 0.6886(4) 0.3757(3) 0.94837(18) 0.0298(8) Uani 1 1 d . . .
H35 H 0.6163 0.4351 0.9228 0.036 Uiso 1 1 calc R . .
C36 C 1.0619(3) 0.4987(3) 0.81612(17) 0.0247(7) Uani 1 1 d . . .
C37 C 1.1429(4) 0.3971(4) 0.7782(2) 0.0358(9) Uani 1 1 d . . .
H37 H 1.0976 0.3439 0.7635 0.043 Uiso 1 1 calc R . .
C38 C 1.2905(4) 0.3727(4) 0.7616(2) 0.0425(10) Uani 1 1 d . . .
H38 H 1.3454 0.3023 0.7361 0.051 Uiso 1 1 calc R . .
C39 C 1.3571(4) 0.4499(4) 0.7818(2) 0.0390(9) Uani 1 1 d . . .
H39 H 1.4578 0.4338 0.7698 0.047 Uiso 1 1 calc R . .
C40 C 1.2777(4) 0.5501(4) 0.8194(2) 0.0390(9) Uani 1 1 d . . .
H40 H 1.3239 0.6032 0.8335 0.047 Uiso 1 1 calc R . .
C41 C 1.1309(4) 0.5751(3) 0.8371(2) 0.0302(8) Uani 1 1 d . . .
H41 H 1.0772 0.6446 0.8635 0.036 Uiso 1 1 calc R . .
H1 H 0.699(3) 0.441(2) 0.7834(15) 0.034(9) Uiso 1 1 d D . .
H2 H 0.895(2) 0.448(2) 0.6984(19) 0.046(10) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C1 101.92(15) . . ?
C2 Ru1 P2 156.18(10) . . ?
C1 Ru1 P2 95.98(10) . . ?
C2 Ru1 P1 92.86(10) . . ?
C1 Ru1 P1 91.89(10) . . ?
P2 Ru1 P1 102.20(3) . . ?
C2 Ru1 H1 82.1(12) . . ?
C1 Ru1 H1 93.2(11) . . ?
P2 Ru1 H1 81.3(12) . . ?
P1 Ru1 H1 173.5(11) . . ?
C2 Ru1 H2 74.2(13) . . ?
C1 Ru1 H2 175.6(13) . . ?
P2 Ru1 H2 87.2(12) . . ?
P1 Ru1 H2 90.4(12) . . ?
H1 Ru1 H2 84.3(16) . . ?
C24 P1 C4 103.44(15) . . ?
C24 P1 C18 103.05(15) . . ?
C4 P1 C18 99.53(15) . . ?
C24 P1 Ru1 118.29(11) . . ?
C4 P1 Ru1 116.83(10) . . ?
C18 P1 Ru1 113.20(11) . . ?
C36 P2 C14 103.08(14) . . ?
C36 P2 C30 102.99(15) . . ?
C14 P2 C30 98.43(14) . . ?
C36 P2 Ru1 115.95(10) . . ?
C14 P2 Ru1 118.40(10) . . ?
C30 P2 Ru1 115.39(10) . . ?
C15 O3 C3 115.7(2) . . ?
O1 C1 Ru1 177.7(3) . . ?
O2 C2 Ru1 173.3(3) . . ?
O3 C3 C8 120.7(3) . . ?
O3 C3 C4 114.2(3) . . ?
C8 C3 C4 125.0(3) . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 P1 117.9(2) . . ?
C5 C4 P1 125.5(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 116.1(3) . . ?
C3 C8 C9 120.0(3) . . ?
C7 C8 C9 123.8(3) . . ?
C8 C9 C16 109.8(3) . . ?
C8 C9 C10 108.6(3) . . ?
C16 C9 C10 110.7(3) . . ?
C8 C9 C17 109.3(3) . . ?
C16 C9 C17 109.7(3) . . ?
C10 C9 C17 108.7(3) . . ?
C15 C10 C11 116.3(3) . . ?
C15 C10 C9 120.1(3) . . ?
C11 C10 C9 123.5(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 P2 125.8(2) . . ?
C15 C14 P2 117.7(2) . . ?
C10 C15 O3 121.0(3) . . ?
C10 C15 C14 125.0(3) . . ?
O3 C15 C14 114.1(3) . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 P1 123.2(3) . . ?
C23 C18 P1 117.8(2) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C29 118.9(3) . . ?
C25 C24 P1 118.8(3) . . ?
C29 C24 P1 122.4(3) . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.2(4) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C35 118.8(3) . . ?
C31 C30 P2 122.3(3) . . ?
C35 C30 P2 118.6(2) . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C37 C36 C41 118.7(3) . . ?
C37 C36 P2 119.4(3) . . ?
C41 C36 P2 121.8(3) . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
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
Ru1 C2 1.878(4) . ?
Ru1 C1 1.958(5) . ?
Ru1 P2 2.3805(9) . ?
Ru1 P1 2.4146(8) . ?
Ru1 H1 1.598(5) . ?
Ru1 H2 1.605(5) . ?
P1 C24 1.828(3) . ?
P1 C4 1.834(3) . ?
P1 C18 1.839(3) . ?
P2 C36 1.831(3) . ?
P2 C14 1.835(3) . ?
P2 C30 1.842(3) . ?
O1 C1 1.083(4) . ?
O2 C2 1.150(4) . ?
O3 C15 1.386(3) . ?
O3 C3 1.385(4) . ?
C3 C8 1.386(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.401(4) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.526(4) . ?
C9 C16 1.527(5) . ?
C9 C10 1.530(4) . ?
C9 C17 1.538(5) . ?
C10 C15 1.376(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.389(5) . ?
C18 C23 1.394(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 C29 1.391(5) . ?
C25 C26 1.401(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.387(5) . ?
C36 C41 1.392(5) . ?
C37 C38 1.393(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
