#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:40:26 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022527.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_7022527
loop_
_publ_author_name
'Biswas, Manas Kumar'
'Patra, Sarat Chandra'
'Maity, Amarendra Nath'
'Ke, Shyue-Chu'
'Weyhermüller, Thomas'
'Ghosh, Prasanta'
_publ_section_title
;
 9,10-phenanthrenesemiquinone radical complexes of ruthenium(III),
 osmium(III) and rhodium(III) and redox series.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6538
_journal_page_last               6552
_journal_paper_doi               10.1039/c3dt00038a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C64 H54 Cl2 O2 P2 Ru'
_chemical_formula_weight         1088.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.500(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.3724(16)
_cell_length_b                   11.4673(4)
_cell_length_c                   17.5890(9)
_cell_measurement_reflns_used    6492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.78
_cell_volume                     5276.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Dark_green
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+6.3424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                3836
_reflns_number_total             4474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00038a.txt
_cod_data_source_block           1.2toluene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5276.6(4)
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7022527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.0000 0.39545(2) 0.2500 0.03090(14) Uani 1 2 d S . .
P1 P 0.08709(3) 0.39121(6) 0.38168(6) 0.0347(2) Uani 1 1 d . . .
Cl1 Cl -0.02386(3) 0.25822(6) 0.31977(6) 0.0415(2) Uani 1 1 d . . .
O1 O 0.01775(8) 0.53263(17) 0.19924(14) 0.0362(5) Uani 1 1 d . . .
C1 C 0.00950(11) 0.6327(3) 0.2217(2) 0.0358(7) Uani 1 1 d . . .
C2 C 0.01779(11) 0.7400(3) 0.1891(2) 0.0394(7) Uani 1 1 d . . .
C3 C 0.00806(12) 0.8462(3) 0.2180(2) 0.0432(8) Uani 1 1 d . . .
C4 C 0.01450(14) 0.9485(3) 0.1824(3) 0.0566(10) Uani 1 1 d . . .
H4A H 0.0091 1.0200 0.2007 0.068 Uiso 1 1 calc R . .
C5 C 0.02849(15) 0.9465(3) 0.1220(3) 0.0644(11) Uani 1 1 d . . .
H5A H 0.0320 1.0165 0.0992 0.077 Uiso 1 1 calc R . .
C6 C 0.03766(15) 0.8422(3) 0.0933(3) 0.0614(10) Uani 1 1 d . . .
H6A H 0.0469 0.8418 0.0514 0.074 Uiso 1 1 calc R . .
C7 C 0.03284(13) 0.7402(3) 0.1280(3) 0.0512(9) Uani 1 1 d . . .
H7A H 0.0397 0.6698 0.1106 0.061 Uiso 1 1 calc R . .
C8 C 0.10747(12) 0.2630(3) 0.4557(2) 0.0418(7) Uani 1 1 d . . .
C9 C 0.09552(14) 0.1545(3) 0.4151(3) 0.0552(9) Uani 1 1 d . . .
H9A H 0.0764 0.1483 0.3518 0.066 Uiso 1 1 calc R . .
C10 C 0.11210(16) 0.0550(4) 0.4685(3) 0.0697(12) Uani 1 1 d . . .
H10A H 0.1038 -0.0180 0.4408 0.084 Uiso 1 1 calc R . .
C11 C 0.14020(16) 0.0627(4) 0.5607(3) 0.0713(13) Uani 1 1 d . . .
H11A H 0.1514 -0.0047 0.5959 0.086 Uiso 1 1 calc R . .
C12 C 0.15213(16) 0.1695(4) 0.6018(3) 0.0704(12) Uani 1 1 d . . .
H12A H 0.1711 0.1748 0.6650 0.084 Uiso 1 1 calc R . .
C13 C 0.13584(14) 0.2711(3) 0.5490(3) 0.0562(9) Uani 1 1 d . . .
H13A H 0.1442 0.3438 0.5770 0.067 Uiso 1 1 calc R . .
C14 C 0.13962(12) 0.4119(3) 0.3662(2) 0.0406(7) Uani 1 1 d . . .
C15 C 0.18979(15) 0.3877(3) 0.4375(3) 0.0617(11) Uani 1 1 d . . .
H15A H 0.1963 0.3556 0.4915 0.074 Uiso 1 1 calc R . .
C16 C 0.22984(16) 0.4114(4) 0.4278(4) 0.0741(13) Uani 1 1 d . . .
H16A H 0.2632 0.3954 0.4756 0.089 Uiso 1 1 calc R . .
C17 C 0.22097(16) 0.4576(4) 0.3496(3) 0.0732(12) Uani 1 1 d . . .
H17A H 0.2482 0.4743 0.3441 0.088 Uiso 1 1 calc R . .
C18 C 0.17160(16) 0.4798(4) 0.2781(3) 0.0758(13) Uani 1 1 d . . .
H18A H 0.1654 0.5109 0.2241 0.091 Uiso 1 1 calc R . .
C19 C 0.13099(14) 0.4556(4) 0.2867(3) 0.0580(10) Uani 1 1 d . . .
H19A H 0.0977 0.4694 0.2378 0.070 Uiso 1 1 calc R . .
C20 C 0.09467(13) 0.5133(3) 0.4545(2) 0.0440(8) Uani 1 1 d . . .
C21 C 0.12107(17) 0.6122(3) 0.4611(3) 0.0636(11) Uani 1 1 d . . .
H21A H 0.1385 0.6165 0.4322 0.076 Uiso 1 1 calc R . .
C22 C 0.1214(2) 0.7073(4) 0.5121(4) 0.0944(18) Uani 1 1 d . . .
H22A H 0.1396 0.7744 0.5177 0.113 Uiso 1 1 calc R . .
C23 C 0.0952(2) 0.7016(5) 0.5537(4) 0.0956(19) Uani 1 1 d . . .
H23A H 0.0954 0.7650 0.5869 0.115 Uiso 1 1 calc R . .
C24 C 0.0691(2) 0.6036(4) 0.5466(3) 0.0784(15) Uani 1 1 d . . .
H24A H 0.0516 0.5999 0.5754 0.094 Uiso 1 1 calc R . .
C25 C 0.06821(15) 0.5101(4) 0.4973(3) 0.0580(10) Uani 1 1 d . . .
H25A H 0.0497 0.4438 0.4922 0.070 Uiso 1 1 calc R . .
C26 C 0.1883(4) 1.1461(7) 0.2786(6) 0.137(7) Uani 0.593(7) 1 d PG A 1
H26A H 0.1785 1.2218 0.2567 0.165 Uiso 0.593(7) 1 calc PR A 1
C27 C 0.1569(3) 1.0771(13) 0.2927(8) 0.202(11) Uani 0.593(7) 1 d PG A 1
H27A H 0.1261 1.1066 0.2804 0.243 Uiso 0.593(7) 1 calc PR A 1
C28 C 0.1716(5) 0.9639(12) 0.3253(8) 0.231(10) Uani 0.593(7) 1 d PG A 1
H28A H 0.1505 0.9177 0.3348 0.277 Uiso 0.593(7) 1 calc PR A 1
C29 C 0.2176(5) 0.9198(7) 0.3438(7) 0.171(8) Uani 0.593(7) 1 d PG A 1
C30 C 0.2490(3) 0.9889(11) 0.3296(6) 0.126(6) Uani 0.593(7) 1 d PG A 1
H30A H 0.2799 0.9594 0.3419 0.151 Uiso 0.593(7) 1 calc PR A 1
C31 C 0.2344(4) 1.1020(10) 0.2970(6) 0.082(3) Uani 0.593(7) 1 d PG A 1
H31A H 0.2554 1.1482 0.2875 0.099 Uiso 0.593(7) 1 calc PR A 1
C32 C 0.2141(5) 0.7873(12) 0.3817(8) 0.096(4) Uani 0.593(7) 1 d P A 1
H32A H 0.1914 0.7908 0.4020 0.143 Uiso 0.593(7) 1 calc PR A 1
H32B H 0.2475 0.7642 0.4315 0.143 Uiso 0.593(7) 1 calc PR A 1
H32C H 0.2015 0.7315 0.3332 0.143 Uiso 0.593(7) 1 calc PR A 1
C26' C 0.1867(5) 0.7921(13) 0.3606(9) 0.137(7) Uani 0.407(7) 1 d PG A 2
H26B H 0.1781 0.7215 0.3746 0.165 Uiso 0.407(7) 1 calc PR A 2
C27' C 0.1517(4) 0.8834(18) 0.3254(11) 0.202(11) Uani 0.407(7) 1 d PG A 2
H27B H 0.1197 0.8738 0.3160 0.243 Uiso 0.407(7) 1 calc PR A 2
C28' C 0.1646(7) 0.9890(14) 0.3044(11) 0.231(10) Uani 0.407(7) 1 d PG A 2
H28B H 0.1413 1.0501 0.2809 0.277 Uiso 0.407(7) 1 calc PR A 2
C29' C 0.2125(8) 1.0034(10) 0.3186(11) 0.171(8) Uani 0.407(7) 1 d PG A 2
C30' C 0.2475(5) 0.9121(14) 0.3537(10) 0.126(6) Uani 0.407(7) 1 d PG A 2
H30B H 0.2795 0.9217 0.3632 0.151 Uiso 0.407(7) 1 calc PR A 2
C31' C 0.2346(4) 0.8065(11) 0.3747(8) 0.082(3) Uani 0.407(7) 1 d PG A 2
H31B H 0.2580 0.7454 0.3982 0.099 Uiso 0.407(7) 1 calc PR A 2
C32' C 0.2193(6) 1.1469(11) 0.2809(12) 0.082(6) Uani 0.407(7) 1 d P A 2
H32D H 0.1861 1.1802 0.2401 0.123 Uiso 0.407(7) 1 calc PR A 2
H32E H 0.2365 1.1388 0.2499 0.123 Uiso 0.407(7) 1 calc PR A 2
H32F H 0.2389 1.1969 0.3329 0.123 Uiso 0.407(7) 1 calc PR A 2
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'
Cl Cl 0.1484 0.1585 '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
O1 Ru1 O1 78.57(11) . 2
O1 Ru1 Cl1 171.16(6) . .
O1 Ru1 Cl1 92.60(6) 2 .
O1 Ru1 Cl1 92.60(6) . 2
O1 Ru1 Cl1 171.16(6) 2 2
Cl1 Ru1 Cl1 96.23(4) . 2
O1 Ru1 P1 89.87(6) . .
O1 Ru1 P1 91.92(6) 2 .
Cl1 Ru1 P1 90.20(3) . .
Cl1 Ru1 P1 88.26(3) 2 .
O1 Ru1 P1 91.92(6) . 2
O1 Ru1 P1 89.87(6) 2 2
Cl1 Ru1 P1 88.26(3) . 2
Cl1 Ru1 P1 90.20(3) 2 2
P1 Ru1 P1 177.69(4) . 2
C20 P1 C14 103.10(15) . .
C20 P1 C8 104.93(17) . .
C14 P1 C8 102.76(15) . .
C20 P1 Ru1 107.34(11) . .
C14 P1 Ru1 119.31(11) . .
C8 P1 Ru1 117.67(11) . .
C1 O1 Ru1 113.9(2) . .
O1 C1 C1 116.78(17) . 2
O1 C1 C2 121.9(3) . .
C1 C1 C2 121.28(19) 2 .
C7 C2 C3 120.6(3) . .
C7 C2 C1 121.4(3) . .
C3 C2 C1 117.9(3) . .
C4 C3 C2 116.6(3) . .
C4 C3 C3 122.8(2) . 2
C2 C3 C3 120.68(19) . 2
C5 C4 C3 121.9(4) . .
C5 C4 H4A 119.1 . .
C3 C4 H4A 119.1 . .
C4 C5 C6 121.3(3) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C7 C6 C5 118.6(4) . .
C7 C6 H6A 120.7 . .
C5 C6 H6A 120.7 . .
C6 C7 C2 121.0(4) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
C13 C8 C9 119.5(3) . .
C13 C8 P1 122.6(3) . .
C9 C8 P1 117.8(3) . .
C8 C9 C10 119.9(4) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 120.8(4) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C12 119.9(4) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C8 C13 C12 119.7(4) . .
C8 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C19 C14 C15 118.8(3) . .
C19 C14 P1 121.0(3) . .
C15 C14 P1 120.2(3) . .
C16 C15 C14 120.0(4) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 C16 C15 120.7(4) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
C16 C17 C18 119.8(4) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C17 C18 C19 120.0(4) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C14 C19 C18 120.6(4) . .
C14 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C21 C20 C25 119.2(4) . .
C21 C20 P1 122.2(3) . .
C25 C20 P1 118.3(3) . .
C20 C21 C22 119.0(5) . .
C20 C21 H21A 120.5 . .
C22 C21 H21A 120.5 . .
C23 C22 C21 120.5(5) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.4(5) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C24 C25 C20 120.8(4) . .
C24 C25 H25A 119.6 . .
C20 C25 H25A 119.6 . .
C27 C26 C31 120.0 . .
C27 C26 H26A 120.0 . .
C31 C26 H26A 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 C32 142.3(11) . .
C28 C29 C32 97.7(11) . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31A 120.0 . .
C26 C31 H31A 120.0 . .
C27' C26' C31' 120.0 . .
C27' C26' H26B 120.0 . .
C31' C26' H26B 120.0 . .
C28' C27' C26' 120.0 . .
C28' C27' H27B 120.0 . .
C26' C27' H27B 120.0 . .
C27' C28' C29' 120.0 . .
C27' C28' H28B 120.0 . .
C29' C28' H28B 120.0 . .
C30' C29' C28' 120.0 . .
C30' C29' C32' 128.1(14) . .
C28' C29' C32' 111.8(13) . .
C29' C30' C31' 120.0 . .
C29' C30' H30B 120.0 . .
C31' C30' H30B 120.0 . .
C30' C31' C26' 120.0 . .
C30' C31' H31B 120.0 . .
C26' C31' H31B 120.0 . .
C29' C32' H32D 109.5 . .
C29' C32' H32E 109.4 . .
H32D C32' H32E 109.5 . .
C29' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.032(2) .
Ru1 O1 2.032(2) 2
Ru1 Cl1 2.3572(8) .
Ru1 Cl1 2.3573(8) 2
Ru1 P1 2.4179(8) .
Ru1 P1 2.4179(8) 2
P1 C20 1.823(3) .
P1 C14 1.828(3) .
P1 C8 1.829(3) .
O1 C1 1.286(4) .
C1 C1 1.415(7) 2
C1 C2 1.441(4) .
C2 C7 1.391(5) .
C2 C3 1.417(4) .
C3 C4 1.396(5) .
C3 C3 1.466(7) 2
C4 C5 1.356(6) .
C4 H4A 0.9300 .
C5 C6 1.389(6) .
C5 H5A 0.9300 .
C6 C7 1.366(5) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.371(5) .
C8 C9 1.380(5) .
C9 C10 1.385(5) .
C9 H9A 0.9300 .
C10 C11 1.355(7) .
C10 H10A 0.9300 .
C11 C12 1.366(7) .
C11 H11A 0.9300 .
C12 C13 1.399(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C19 1.364(5) .
C14 C15 1.396(5) .
C15 C16 1.385(6) .
C15 H15A 0.9300 .
C16 C17 1.352(7) .
C16 H16A 0.9300 .
C17 C18 1.376(6) .
C17 H17A 0.9300 .
C18 C19 1.391(5) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.372(5) .
C20 C25 1.395(5) .
C21 C22 1.409(7) .
C21 H21A 0.9300 .
C22 C23 1.372(9) .
C22 H22A 0.9300 .
C23 C24 1.355(8) .
C23 H23A 0.9300 .
C24 C25 1.370(6) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.3900 .
C26 C31 1.3900 .
C26 H26A 0.9300 .
C27 C28 1.3900 .
C27 H27A 0.9300 .
C28 C29 1.3900 .
C28 H28A 0.9300 .
C29 C30 1.3900 .
C29 C32 1.688(14) .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C26' C27' 1.3900 .
C26' C31' 1.3900 .
C26' H26B 0.9300 .
C27' C28' 1.3900 .
C27' H27B 0.9300 .
C28' C29' 1.3900 .
C28' H28B 0.9300 .
C29' C30' 1.3900 .
C29' C32' 1.83(2) .
C30' C31' 1.3900 .
C30' H30B 0.9300 .
C31' H31B 0.9300 .
C32' H32D 0.9600 .
C32' H32E 0.9600 .
C32' H32F 0.9600 .
