#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328266.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_4328266
loop_
_publ_author_name
'Evelyn Wuttke'
'Florian Pevny'
'Yves-Marie Hervault'
'Lucie Norel'
'Malte Drescher'
'Rainer F. Winter'
'Stéphane Rigaut'
_publ_section_title
;
 Fully Delocalized (Ethynyl)(vinyl)phenylene Bridged Triruthenium
 Complexes in up to Five Different Oxidation States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1902
_journal_page_last               1915
_journal_paper_doi               10.1021/ic2022177
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C50 H96 Cl2 O4 P4 Ru2, 4(C H Cl3)'
_chemical_formula_sum            'C54 H100 Cl14 O4 P4 Ru2'
_chemical_formula_weight         1635.66
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.58(3)
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                110.62(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2229(18)
_cell_length_b                   11.547(2)
_cell_length_c                   18.729(4)
_cell_measurement_reflns_used    42238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.79
_cell_volume                     1844.0(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26143
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8038
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²+21.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                6878
_reflns_number_total             7799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022177_si_002_3.cif
_cod_data_source_block           ewbw10
_cod_original_cell_volume        1844.1(6)
_cod_database_code               4328266
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
Ru1 Ru 0.63002(6) 0.98395(4) 0.73364(2) 0.01105(13) Uani 1 1 d .
P1 P 0.70668(18) 0.83696(14) 0.65872(8) 0.0135(3) Uani 1 1 d .
C1 C 0.7443(7) 0.9707(5) 0.8247(3) 0.0134(11) Uani 1 1 d .
H1A H 0.6875 0.9013 0.8472 0.016 Uiso 1 1 calc R
Cl1 Cl 0.36820(17) 0.83119(13) 0.72476(8) 0.0185(3) Uani 1 1 d .
O1 O 0.9217(5) 1.1822(4) 0.7093(2) 0.0208(9) Uani 1 1 d .
C2 C 0.8831(7) 1.0386(6) 0.8605(3) 0.0171(12) Uani 1 1 d .
H2A H 0.9492 1.1058 0.8390 0.021 Uiso 1 1 calc R
P2 P 0.53759(18) 1.13510(14) 0.79449(8) 0.0139(3) Uani 1 1 d .
O2 O 1.1179(6) 1.2255(4) 0.9476(3) 0.0278(11) Uani 1 1 d .
Cl2 Cl -0.1138(2) 0.35641(18) 0.55029(11) 0.0359(4) Uani 1 1 d .
C3 C 0.9426(7) 1.0175(6) 0.9311(3) 0.0171(12) Uani 1 1 d .
Cl3 Cl 0.1853(2) 0.3369(2) 0.58528(11) 0.0382(4) Uani 1 1 d .
C4 C 0.8816(8) 0.9019(6) 0.9576(3) 0.0194(12) Uani 1 1 d .
H4 H 0.8009 0.8340 0.9289 0.023 Uiso 1 1 calc R
Cl4 Cl 0.1322(2) 0.56076(15) 0.64040(10) 0.0325(4) Uani 1 1 d .
C5 C 1.0626(8) 1.1143(6) 0.9752(3) 0.0193(12) Uani 1 1 d .
Cl5 Cl 1.3932(2) 1.64467(18) 0.90187(10) 0.0318(4) Uani 1 1 d .
C6 C 1.2445(8) 1.3248(6) 0.9886(4) 0.0275(15) Uani 1 1 d .
H6A H 1.2722 1.3982 0.9634 0.041 Uiso 1 1 calc R
H6B H 1.3343 1.2988 0.9944 0.041 Uiso 1 1 calc R
H6C H 1.2143 1.3458 1.0363 0.041 Uiso 1 1 calc R
Cl6 Cl 1.1243(2) 1.45114(16) 0.81954(10) 0.0344(4) Uani 1 1 d .
Cl7 Cl 1.0929(2) 1.67302(19) 0.89546(13) 0.0434(5) Uani 1 1 d .
C11 C 0.8070(7) 1.1048(5) 0.7190(3) 0.0162(12) Uani 1 1 d .
C12 C 0.6750(8) 0.8569(6) 0.5625(3) 0.0195(13) Uani 1 1 d .
H12A H 0.7207 0.8039 0.5324 0.023 Uiso 1 1 calc R
C13 C 0.5008(8) 0.8142(7) 0.5360(4) 0.0272(15) Uani 1 1 d .
H13A H 0.4888 0.8258 0.4852 0.041 Uiso 1 1 calc R
H13B H 0.4530 0.8639 0.5653 0.041 Uiso 1 1 calc R
H13C H 0.4496 0.7256 0.5405 0.041 Uiso 1 1 calc R
C14 C 0.7572(9) 0.9929(6) 0.5509(4) 0.0260(14) Uani 1 1 d .
H14A H 0.7386 1.0005 0.4999 0.039 Uiso 1 1 calc R
H14B H 0.8693 1.0181 0.5645 0.039 Uiso 1 1 calc R
H14C H 0.7161 1.0470 0.5809 0.039 Uiso 1 1 calc R
C15 C 0.9169(7) 0.8611(6) 0.6731(3) 0.0186(12) Uani 1 1 d .
H15A H 0.9725 0.9530 0.6881 0.022 Uiso 1 1 calc R
C16 C 0.9513(8) 0.7983(6) 0.7369(3) 0.0216(13) Uani 1 1 d .
H16A H 1.0629 0.8128 0.7433 0.032 Uiso 1 1 calc R
H16B H 0.8917 0.7081 0.7270 0.032 Uiso 1 1 calc R
H16C H 0.9212 0.8339 0.7811 0.032 Uiso 1 1 calc R
C17 C 0.9934(8) 0.8254(7) 0.6074(4) 0.0253(14) Uani 1 1 d .
H17A H 1.1037 0.8428 0.6218 0.038 Uiso 1 1 calc R
H17B H 0.9841 0.8744 0.5692 0.038 Uiso 1 1 calc R
H17C H 0.9409 0.7361 0.5894 0.038 Uiso 1 1 calc R
C18 C 0.5882(7) 0.6690(5) 0.6585(3) 0.0189(12) Uani 1 1 d .
H18A H 0.4802 0.6593 0.6398 0.023 Uiso 1 1 calc R
C19 C 0.6307(8) 0.5764(6) 0.6070(4) 0.0252(14) Uani 1 1 d .
H19A H 0.5619 0.4910 0.6107 0.038 Uiso 1 1 calc R
H19B H 0.7391 0.5856 0.6200 0.038 Uiso 1 1 calc R
H19C H 0.6184 0.5932 0.5574 0.038 Uiso 1 1 calc R
C20 C 0.5739(9) 0.6309(6) 0.7344(4) 0.0248(14) Uani 1 1 d .
H20A H 0.5100 0.5420 0.7306 0.037 Uiso 1 1 calc R
H20B H 0.5248 0.6805 0.7630 0.037 Uiso 1 1 calc R
H20C H 0.6778 0.6461 0.7581 0.037 Uiso 1 1 calc R
C21 C 0.6839(8) 1.2964(6) 0.8084(4) 0.0217(13) Uani 1 1 d .
H21A H 0.7849 1.2884 0.8245 0.026 Uiso 1 1 calc R
C22 C 0.6634(9) 1.3931(6) 0.8658(4) 0.0287(15) Uani 1 1 d .
H22A H 0.7488 1.4735 0.8670 0.043 Uiso 1 1 calc R
H22B H 0.6645 1.3650 0.9132 0.043 Uiso 1 1 calc R
H22C H 0.5639 1.4029 0.8539 0.043 Uiso 1 1 calc R
C23 C 0.7091(8) 1.3509(6) 0.7371(4) 0.0254(14) Uani 1 1 d .
H23A H 0.7865 1.4361 0.7465 0.038 Uiso 1 1 calc R
H23B H 0.6104 1.3526 0.7157 0.038 Uiso 1 1 calc R
H23C H 0.7464 1.2987 0.7035 0.038 Uiso 1 1 calc R
C24 C 0.3598(7) 1.1303(6) 0.7396(3) 0.0188(12) Uani 1 1 d .
H24A H 0.2773 1.0489 0.7450 0.023 Uiso 1 1 calc R
C25 C 0.2942(8) 1.2307(6) 0.7659(4) 0.0257(14) Uani 1 1 d .
H25A H 0.2009 1.2202 0.7340 0.039 Uiso 1 1 calc R
H25B H 0.3728 1.3138 0.7652 0.039 Uiso 1 1 calc R
H25C H 0.2668 1.2223 0.8153 0.039 Uiso 1 1 calc R
C26 C 0.3762(9) 1.1243(7) 0.6587(3) 0.0254(14) Uani 1 1 d .
H26A H 0.2793 1.1214 0.6327 0.038 Uiso 1 1 calc R
H26B H 0.3973 1.0490 0.6414 0.038 Uiso 1 1 calc R
H26C H 0.4624 1.1985 0.6500 0.038 Uiso 1 1 calc R
C27 C 0.4707(8) 1.1173(6) 0.8856(3) 0.0195(12) Uani 1 1 d .
H27A H 0.4396 1.1904 0.9007 0.023 Uiso 1 1 calc R
C28 C 0.5997(9) 1.1232(7) 0.9422(4) 0.0279(15) Uani 1 1 d .
H28A H 0.5585 1.1136 0.9891 0.042 Uiso 1 1 calc R
H28B H 0.6854 1.2040 0.9458 0.042 Uiso 1 1 calc R
H28C H 0.6380 1.0557 0.9281 0.042 Uiso 1 1 calc R
C29 C 0.3265(9) 0.9995(7) 0.8862(4) 0.0271(15) Uani 1 1 d .
H29A H 0.2968 0.9955 0.9355 0.041 Uiso 1 1 calc R
H29B H 0.3502 0.9253 0.8692 0.041 Uiso 1 1 calc R
H29C H 0.2402 1.0025 0.8542 0.041 Uiso 1 1 calc R
C30 C 0.0465(8) 0.3978(6) 0.6159(3) 0.0210(13) Uani 1 1 d .
H30A H 0.0085 0.3603 0.6599 0.025 Uiso 1 1 calc R
C31 C 1.2161(8) 1.6134(6) 0.8478(4) 0.0261(14) Uani 1 1 d .
H31A H 1.2401 1.6558 0.8040 0.031 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'
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'
Cl Cl 0.1484 0.1585 '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
C11 Ru1 C1 87.0(3) . .
C11 Ru1 P1 88.49(19) . .
C1 Ru1 P1 94.75(16) . .
C11 Ru1 P2 91.35(19) . .
C1 Ru1 P2 92.64(16) . .
P1 Ru1 P2 172.59(5) . .
C11 Ru1 Cl1 165.65(19) . .
C1 Ru1 Cl1 107.33(18) . .
P1 Ru1 Cl1 89.91(6) . .
P2 Ru1 Cl1 88.42(6) . .
C15 P1 C18 109.4(3) . .
C15 P1 C12 104.3(3) . .
C18 P1 C12 102.5(3) . .
C15 P1 Ru1 114.6(2) . .
C18 P1 Ru1 115.9(2) . .
C12 P1 Ru1 108.7(2) . .
C2 C1 Ru1 133.6(5) . .
C2 C1 H1A 113.2 . .
Ru1 C1 H1A 113.2 . .
C1 C2 C3 125.1(6) . .
C1 C2 H2A 117.4 . .
C3 C2 H2A 117.4 . .
C21 P2 C27 102.6(3) . .
C21 P2 C24 109.5(3) . .
C27 P2 C24 102.5(3) . .
C21 P2 Ru1 113.2(2) . .
C27 P2 Ru1 120.1(2) . .
C24 P2 Ru1 108.1(2) . .
C5 O2 C6 117.5(5) . .
C5 C3 C4 117.2(5) . .
C5 C3 C2 120.3(6) . .
C4 C3 C2 122.5(6) . .
C5 C4 C3 121.2(6) 2_777 .
C5 C4 H4 119.4 2_777 .
C3 C4 H4 119.4 . .
O2 C5 C4 123.1(6) . 2_777
O2 C5 C3 115.3(5) . .
C4 C5 C3 121.6(6) 2_777 .
O2 C6 H6A 109.5 . .
O2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O1 C11 Ru1 179.5(6) . .
C14 C12 C13 109.5(6) . .
C14 C12 P1 111.3(4) . .
C13 C12 P1 111.8(4) . .
C14 C12 H12A 108.0 . .
C13 C12 H12A 108.0 . .
P1 C12 H12A 108.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C16 109.6(5) . .
C17 C15 P1 117.3(5) . .
C16 C15 P1 111.4(4) . .
C17 C15 H15A 105.9 . .
C16 C15 H15A 105.9 . .
P1 C15 H15A 105.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C20 111.5(5) . .
C19 C18 P1 115.7(5) . .
C20 C18 P1 113.5(4) . .
C19 C18 H18A 105.0 . .
C20 C18 H18A 105.0 . .
P1 C18 H18A 105.0 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C23 108.9(5) . .
C22 C21 P2 118.6(5) . .
C23 C21 P2 111.7(5) . .
C22 C21 H21A 105.5 . .
C23 C21 H21A 105.5 . .
P2 C21 H21A 105.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C25 111.2(5) . .
C26 C24 P2 113.2(5) . .
C25 C24 P2 115.5(5) . .
C26 C24 H24A 105.3 . .
C25 C24 H24A 105.3 . .
P2 C24 H24A 105.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C29 110.4(6) . .
C28 C27 P2 112.7(5) . .
C29 C27 P2 113.3(4) . .
C28 C27 H27A 106.6 . .
C29 C27 H27A 106.6 . .
P2 C27 H27A 106.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Cl2 C30 Cl3 110.7(4) . .
Cl2 C30 Cl4 111.6(4) . .
Cl3 C30 Cl4 110.4(4) . .
Cl2 C30 H30A 108.0 . .
Cl3 C30 H30A 108.0 . .
Cl4 C30 H30A 108.0 . .
Cl7 C31 Cl6 110.8(4) . .
Cl7 C31 Cl5 110.5(4) . .
Cl6 C31 Cl5 110.1(4) . .
Cl7 C31 H31A 108.4 . .
Cl6 C31 H31A 108.4 . .
Cl5 C31 H31A 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C11 1.795(6) .
Ru1 C1 2.002(6) .
Ru1 P1 2.4009(17) .
Ru1 P2 2.4036(16) .
Ru1 Cl1 2.4200(18) .
P1 C15 1.857(6) .
P1 C18 1.861(6) .
P1 C12 1.862(6) .
C1 C2 1.332(9) .
C1 H1A 0.9500 .
O1 C11 1.159(8) .
C2 C3 1.482(8) .
C2 H2A 0.9500 .
P2 C21 1.854(7) .
P2 C27 1.856(6) .
P2 C24 1.864(6) .
O2 C5 1.378(8) .
O2 C6 1.421(8) .
Cl2 C30 1.755(7) .
C3 C5 1.403(9) .
C3 C4 1.414(9) .
Cl3 C30 1.758(7) .
C4 C5 1.389(9) 2_777
C4 H4 0.9500 .
Cl4 C30 1.758(7) .
C5 C4 1.389(9) 2_777
Cl5 C31 1.769(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Cl6 C31 1.764(7) .
Cl7 C31 1.758(8) .
C12 C14 1.531(9) .
C12 C13 1.537(9) .
C12 H12A 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.540(9) .
C15 C16 1.541(9) .
C15 H15A 1.0000 .
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 1.525(9) .
C18 C20 1.535(9) .
C18 H18A 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.528(9) .
C21 C23 1.537(9) .
C21 H21A 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.528(9) .
C24 C25 1.533(8) .
C24 H24A 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.525(9) .
C27 C29 1.533(9) .
C27 H27A 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 1.0000 .
C31 H31A 1.0000 .
