#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316217.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_4316217
loop_
_publ_author_name
'Araminta E. W. Ledger'
'Aitor Moreno'
'Charles E. Ellul'
'Mary F. Mahon'
'Paul S. Pregosin'
'Michael K. Whittlesey'
'Jonathan M. J. Williams'
_publ_section_title
;
 Pincer Phosphine Complexes of Ruthenium: Formation of Ru(P-O-P)(PPh3)HCl
 (P-O-P = xantphos, DPEphos, (Ph2PCH2CH2)2O) and Ru(dppf)(PPh3)HCl and
 Characterization of Cationic Dioxygen, Dihydrogen, Dinitrogen, and Arene
 Coordinated Phosphine Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7244
_journal_page_last               7256
_journal_paper_doi               10.1021/ic100438d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C56 H48 Cl5 O P3 Ru'
_chemical_formula_weight         1108.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 109.006(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0690(1)
_cell_length_b                   36.7400(3)
_cell_length_c                   12.1330(1)
_cell_measurement_reflns_used    50270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5086.66(8)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50533
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0432
_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)+(0.0499P)²+7.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                9373
_reflns_number_total             11498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100438d_si_001_2.cif
_cod_data_source_block           k08mkw42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core 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 the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5086.66(7)
_cod_database_code               4316217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.782118(17) 0.100476(6) 0.620488(18) 0.01654(7) Uani 1 1 d D . .
Cl1 Cl 0.70215(6) 0.046978(18) 0.48986(6) 0.02571(15) Uani 1 1 d . . .
Cl2 Cl 1.1704(3) 0.18770(13) 0.8344(4) 0.0608(9) Uani 0.55 1 d P A 1
Cl2A Cl 1.1777(8) 0.1897(2) 0.8780(7) 0.136(3) Uani 0.45 1 d P A 2
Cl3 Cl 1.27887(12) 0.11783(4) 0.90676(13) 0.0807(4) Uani 1 1 d . A .
Cl4 Cl 1.59682(16) 0.27187(6) 1.17555(19) 0.1274(7) Uani 1 1 d . B .
Cl5 Cl 1.3662(2) 0.26520(8) 1.1728(3) 0.0833(8) Uani 0.50 1 d P B 1
Cl5A Cl 1.3786(3) 0.23596(13) 1.0780(3) 0.1185(14) Uani 0.50 1 d P B 2
P1 P 0.84388(6) 0.062188(19) 0.78235(6) 0.01799(14) Uani 1 1 d . . .
P2 P 0.80271(6) 0.140246(18) 0.48293(6) 0.01772(14) Uani 1 1 d . . .
P3 P 0.61123(6) 0.120505(18) 0.62983(6) 0.01687(14) Uani 1 1 d . . .
O1 O 0.95915(16) 0.08264(5) 0.61708(17) 0.0222(4) Uani 1 1 d . . .
C1 C 0.9526(2) 0.03444(7) 0.7429(2) 0.0194(5) Uani 1 1 d . . .
C2 C 0.9826(2) -0.00101(8) 0.7842(2) 0.0228(6) Uani 1 1 d . . .
H2 H 0.9528 -0.0107 0.8416 0.027 Uiso 1 1 calc R . .
C3 C 1.0553(3) -0.02221(8) 0.7423(3) 0.0259(6) Uani 1 1 d . . .
H3 H 1.0762 -0.0461 0.7721 0.031 Uiso 1 1 calc R . .
C4 C 1.0975(2) -0.00862(8) 0.6572(3) 0.0249(6) Uani 1 1 d . . .
H4 H 1.1464 -0.0233 0.6279 0.030 Uiso 1 1 calc R . .
C5 C 1.0681(2) 0.02655(8) 0.6145(2) 0.0225(6) Uani 1 1 d . . .
H5 H 1.0960 0.0359 0.5554 0.027 Uiso 1 1 calc R . .
C6 C 0.9981(2) 0.04756(7) 0.6592(2) 0.0192(5) Uani 1 1 d . . .
C7 C 1.0222(2) 0.10579(7) 0.5666(2) 0.0215(6) Uani 1 1 d . . .
C8 C 1.1424(2) 0.10318(8) 0.5903(3) 0.0253(6) Uani 1 1 d . . .
H8 H 1.1869 0.0856 0.6440 0.030 Uiso 1 1 calc R . .
C9 C 1.1965(3) 0.12665(8) 0.5343(3) 0.0297(7) Uani 1 1 d . . .
H9 H 1.2787 0.1251 0.5495 0.036 Uiso 1 1 calc R . .
C10 C 1.1316(3) 0.15247(8) 0.4563(3) 0.0305(7) Uani 1 1 d . . .
H10 H 1.1686 0.1678 0.4156 0.037 Uiso 1 1 calc R . .
C11 C 1.0133(3) 0.15579(8) 0.4381(3) 0.0274(6) Uani 1 1 d . . .
H11 H 0.9696 0.1739 0.3860 0.033 Uiso 1 1 calc R . .
C12 C 0.9565(2) 0.13299(8) 0.4950(2) 0.0214(5) Uani 1 1 d . . .
C13 C 0.7985(2) 0.18868(7) 0.5152(2) 0.0209(5) Uani 1 1 d . . .
C14 C 0.8966(3) 0.20668(8) 0.5880(3) 0.0282(6) Uani 1 1 d . . .
H14 H 0.9700 0.1945 0.6136 0.034 Uiso 1 1 calc R . .
C15 C 0.8887(3) 0.24217(9) 0.6235(3) 0.0391(8) Uani 1 1 d . . .
H15 H 0.9568 0.2541 0.6724 0.047 Uiso 1 1 calc R . .
C16 C 0.7828(3) 0.26034(9) 0.5883(3) 0.0389(8) Uani 1 1 d . . .
H16 H 0.7777 0.2846 0.6135 0.047 Uiso 1 1 calc R . .
C17 C 0.6842(3) 0.24294(8) 0.5160(3) 0.0353(7) Uani 1 1 d . . .
H17 H 0.6111 0.2553 0.4917 0.042 Uiso 1 1 calc R . .
C18 C 0.6916(3) 0.20746(8) 0.4789(3) 0.0270(6) Uani 1 1 d . . .
H18 H 0.6236 0.1959 0.4285 0.032 Uiso 1 1 calc R . .
C19 C 0.7348(2) 0.13830(8) 0.3234(2) 0.0243(6) Uani 1 1 d . . .
C20 C 0.7125(3) 0.10412(9) 0.2716(3) 0.0314(7) Uani 1 1 d . . .
H20 H 0.7326 0.0829 0.3187 0.038 Uiso 1 1 calc R . .
C21 C 0.6611(3) 0.10067(10) 0.1514(3) 0.0385(8) Uani 1 1 d . . .
H21 H 0.6469 0.0772 0.1170 0.046 Uiso 1 1 calc R . .
C22 C 0.6312(4) 0.13094(12) 0.0830(3) 0.0506(10) Uani 1 1 d . . .
H22 H 0.5936 0.1286 0.0013 0.061 Uiso 1 1 calc R . .
C23 C 0.6557(4) 0.16494(12) 0.1330(3) 0.0598(12) Uani 1 1 d . . .
H23 H 0.6363 0.1860 0.0853 0.072 Uiso 1 1 calc R . .
C24 C 0.7085(3) 0.16863(10) 0.2522(3) 0.0412(8) Uani 1 1 d . . .
H24 H 0.7269 0.1922 0.2854 0.049 Uiso 1 1 calc R . .
C25 C 0.7599(2) 0.02660(7) 0.8267(2) 0.0216(6) Uani 1 1 d . . .
C26 C 0.7724(3) 0.01952(9) 0.9426(3) 0.0282(6) Uani 1 1 d . . .
H26 H 0.8243 0.0339 1.0024 0.034 Uiso 1 1 calc R . .
C27 C 0.7095(3) -0.00857(9) 0.9719(3) 0.0330(7) Uani 1 1 d . . .
H27 H 0.7191 -0.0134 1.0514 0.040 Uiso 1 1 calc R . .
C28 C 0.6331(3) -0.02944(9) 0.8851(3) 0.0355(7) Uani 1 1 d . . .
H28 H 0.5907 -0.0487 0.9050 0.043 Uiso 1 1 calc R . .
C29 C 0.6185(3) -0.02225(8) 0.7687(3) 0.0317(7) Uani 1 1 d . . .
H29 H 0.5651 -0.0363 0.7091 0.038 Uiso 1 1 calc R . .
C30 C 0.6821(3) 0.00559(8) 0.7394(3) 0.0256(6) Uani 1 1 d . . .
H30 H 0.6724 0.0103 0.6598 0.031 Uiso 1 1 calc R . .
C31 C 0.9282(2) 0.08272(8) 0.9221(2) 0.0220(6) Uani 1 1 d . . .
C32 C 0.8800(3) 0.11223(9) 0.9626(3) 0.0345(7) Uani 1 1 d . . .
H32 H 0.8062 0.1216 0.9163 0.041 Uiso 1 1 calc R . .
C33 C 0.9387(3) 0.12803(11) 1.0697(3) 0.0470(9) Uani 1 1 d . . .
H33 H 0.9048 0.1480 1.0967 0.056 Uiso 1 1 calc R . .
C34 C 1.0468(3) 0.11456(11) 1.1373(3) 0.0413(8) Uani 1 1 d . . .
H34 H 1.0864 0.1251 1.2111 0.050 Uiso 1 1 calc R . .
C35 C 1.0969(3) 0.08591(9) 1.0976(3) 0.0342(7) Uani 1 1 d . . .
H35 H 1.1718 0.0771 1.1432 0.041 Uiso 1 1 calc R . .
C36 C 1.0378(3) 0.06972(8) 0.9903(2) 0.0259(6) Uani 1 1 d . . .
H36 H 1.0724 0.0498 0.9636 0.031 Uiso 1 1 calc R . .
C37 C 0.5217(2) 0.08611(7) 0.6717(2) 0.0195(5) Uani 1 1 d . . .
C38 C 0.4392(2) 0.06508(8) 0.5887(3) 0.0247(6) Uani 1 1 d . . .
H38 H 0.4270 0.0689 0.5081 0.030 Uiso 1 1 calc R . .
C39 C 0.3749(3) 0.03864(8) 0.6230(3) 0.0310(7) Uani 1 1 d . . .
H39 H 0.3190 0.0245 0.5658 0.037 Uiso 1 1 calc R . .
C40 C 0.3917(3) 0.03281(8) 0.7398(3) 0.0318(7) Uani 1 1 d . . .
H40 H 0.3469 0.0149 0.7630 0.038 Uiso 1 1 calc R . .
C41 C 0.4740(3) 0.05324(8) 0.8230(3) 0.0288(6) Uani 1 1 d . . .
H41 H 0.4859 0.0493 0.9035 0.035 Uiso 1 1 calc R . .
C42 C 0.5391(2) 0.07932(8) 0.7893(3) 0.0236(6) Uani 1 1 d . . .
H42 H 0.5965 0.0928 0.8471 0.028 Uiso 1 1 calc R . .
C43 C 0.5078(2) 0.13771(7) 0.4912(2) 0.0195(5) Uani 1 1 d . . .
C44 C 0.4968(2) 0.11837(8) 0.3887(2) 0.0260(6) Uani 1 1 d . . .
H44 H 0.5407 0.0967 0.3923 0.031 Uiso 1 1 calc R . .
C45 C 0.4222(3) 0.13057(10) 0.2816(3) 0.0338(7) Uani 1 1 d . . .
H45 H 0.4137 0.1168 0.2131 0.041 Uiso 1 1 calc R . .
C46 C 0.3607(3) 0.16259(10) 0.2747(3) 0.0334(7) Uani 1 1 d . . .
H46 H 0.3110 0.1711 0.2013 0.040 Uiso 1 1 calc R . .
C47 C 0.3715(2) 0.18227(9) 0.3747(3) 0.0290(6) Uani 1 1 d . . .
H47 H 0.3293 0.2044 0.3699 0.035 Uiso 1 1 calc R . .
C48 C 0.4439(2) 0.16988(8) 0.4825(2) 0.0232(6) Uani 1 1 d . . .
H48 H 0.4500 0.1835 0.5508 0.028 Uiso 1 1 calc R . .
C49 C 0.6080(2) 0.15808(7) 0.7299(2) 0.0214(5) Uani 1 1 d . . .
C50 C 0.5113(3) 0.16350(8) 0.7681(2) 0.0251(6) Uani 1 1 d . . .
H50 H 0.4468 0.1472 0.7446 0.030 Uiso 1 1 calc R . .
C51 C 0.5096(3) 0.19276(8) 0.8406(3) 0.0307(7) Uani 1 1 d . . .
H51 H 0.4444 0.1961 0.8671 0.037 Uiso 1 1 calc R . .
C52 C 0.6022(3) 0.21693(8) 0.8741(3) 0.0354(7) Uani 1 1 d . . .
H52 H 0.6005 0.2369 0.9233 0.042 Uiso 1 1 calc R . .
C53 C 0.6973(3) 0.21194(9) 0.8359(3) 0.0361(7) Uani 1 1 d . . .
H53 H 0.7608 0.2286 0.8585 0.043 Uiso 1 1 calc R . .
C54 C 0.7004(3) 0.18268(8) 0.7648(3) 0.0275(6) Uani 1 1 d . . .
H54 H 0.7665 0.1794 0.7396 0.033 Uiso 1 1 calc R . .
C55 C 1.1501(4) 0.14357(11) 0.8773(4) 0.0516(10) Uani 1 1 d . . .
H55A H 1.0865 0.1316 0.8147 0.062 Uiso 0.55 1 calc PR A 1
H55B H 1.1263 0.1446 0.9480 0.062 Uiso 0.55 1 calc PR A 1
H55C H 1.0950 0.1365 0.8001 0.062 Uiso 0.45 1 calc PR A 2
H55D H 1.1123 0.1381 0.9366 0.062 Uiso 0.45 1 calc PR A 2
C56 C 1.4816(6) 0.24389(15) 1.1820(5) 0.139(3) Uani 1 1 d . . .
H56A H 1.4643 0.2259 1.1178 0.167 Uiso 0.50 1 calc PR B 1
H56B H 1.5071 0.2303 1.2564 0.167 Uiso 0.50 1 calc PR B 1
H56C H 1.5166 0.2201 1.2133 0.167 Uiso 0.50 1 calc PR B 2
H56D H 1.4510 0.2546 1.2412 0.167 Uiso 0.50 1 calc PR B 2
H1 H 0.855(3) 0.1299(9) 0.713(3) 0.068(13) 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'
Cl Cl 0.1484 0.1585 '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
P3 Ru1 O1 177.05(6) . . ?
P3 Ru1 P2 98.52(3) . . ?
O1 Ru1 P2 80.98(5) . . ?
P3 Ru1 P1 101.76(2) . . ?
O1 Ru1 P1 78.15(5) . . ?
P2 Ru1 P1 156.52(3) . . ?
P3 Ru1 Cl1 96.82(2) . . ?
O1 Ru1 Cl1 86.13(5) . . ?
P2 Ru1 Cl1 98.62(2) . . ?
P1 Ru1 Cl1 90.64(2) . . ?
P3 Ru1 H1 92.9(16) . . ?
O1 Ru1 H1 84.2(16) . . ?
P2 Ru1 H1 85.1(15) . . ?
P1 Ru1 H1 82.2(15) . . ?
Cl1 Ru1 H1 169.0(15) . . ?
C31 P1 C25 102.42(13) . . ?
C31 P1 C1 103.89(12) . . ?
C25 P1 C1 100.91(12) . . ?
C31 P1 Ru1 117.39(9) . . ?
C25 P1 Ru1 128.31(9) . . ?
C1 P1 Ru1 100.03(9) . . ?
C13 P2 C12 102.87(13) . . ?
C13 P2 C19 103.25(13) . . ?
C12 P2 C19 99.83(13) . . ?
C13 P2 Ru1 116.61(9) . . ?
C12 P2 Ru1 101.33(9) . . ?
C19 P2 Ru1 128.62(10) . . ?
C37 P3 C49 101.07(12) . . ?
C37 P3 C43 101.71(12) . . ?
C49 P3 C43 100.94(12) . . ?
C37 P3 Ru1 115.10(8) . . ?
C49 P3 Ru1 119.89(9) . . ?
C43 P3 Ru1 115.39(8) . . ?
C7 O1 C6 123.1(2) . . ?
C7 O1 Ru1 118.93(15) . . ?
C6 O1 Ru1 117.80(15) . . ?
C6 C1 C2 117.9(2) . . ?
C6 C1 P1 118.8(2) . . ?
C2 C1 P1 123.0(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 O1 122.9(2) . . ?
C1 C6 O1 114.7(2) . . ?
C8 C7 C12 121.6(3) . . ?
C8 C7 O1 123.0(2) . . ?
C12 C7 O1 115.3(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.8(2) . . ?
C7 C12 P2 120.7(2) . . ?
C11 C12 P2 121.3(2) . . ?
C14 C13 C18 118.1(3) . . ?
C14 C13 P2 121.4(2) . . ?
C18 C13 P2 119.9(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 P2 124.0(2) . . ?
C20 C19 P2 117.7(2) . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.5(3) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 119.2(3) . . ?
C26 C25 P1 122.7(2) . . ?
C30 C25 P1 118.0(2) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P1 118.4(2) . . ?
C36 C31 P1 122.7(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 118.2(3) . . ?
C42 C37 P3 120.0(2) . . ?
C38 C37 P3 121.7(2) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C48 C43 C44 118.2(3) . . ?
C48 C43 P3 123.4(2) . . ?
C44 C43 P3 118.3(2) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C54 C49 C50 118.6(3) . . ?
C54 C49 P3 120.0(2) . . ?
C50 C49 P3 121.4(2) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
Cl2A C55 Cl2 17.0(4) . . ?
Cl2A C55 Cl3 111.8(4) . . ?
Cl2 C55 Cl3 111.2(3) . . ?
Cl2A C55 H55A 122.6 . . ?
Cl2 C55 H55A 109.4 . . ?
Cl3 C55 H55A 109.4 . . ?
Cl2A C55 H55B 94.0 . . ?
Cl2 C55 H55B 109.4 . . ?
Cl3 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
Cl2A C55 H55C 109.3 . . ?
Cl2 C55 H55C 94.4 . . ?
Cl3 C55 H55C 109.3 . . ?
H55A C55 H55C 17.1 . . ?
H55B C55 H55C 122.3 . . ?
Cl2A C55 H55D 109.3 . . ?
Cl2 C55 H55D 123.3 . . ?
Cl3 C55 H55D 109.3 . . ?
H55A C55 H55D 92.4 . . ?
H55B C55 H55D 17.3 . . ?
H55C C55 H55D 107.9 . . ?
Cl5A C56 Cl5 63.9(3) . . ?
Cl5A C56 Cl4 122.3(5) . . ?
Cl5 C56 Cl4 113.8(4) . . ?
Cl5A C56 H56A 45.3 . . ?
Cl5 C56 H56A 108.8 . . ?
Cl4 C56 H56A 108.8 . . ?
Cl5A C56 H56B 127.0 . . ?
Cl5 C56 H56B 108.8 . . ?
Cl4 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
Cl5A C56 H56C 106.8 . . ?
Cl5 C56 H56C 136.5 . . ?
Cl4 C56 H56C 106.8 . . ?
H56A C56 H56C 70.6 . . ?
H56B C56 H56C 40.2 . . ?
Cl5A C56 H56D 106.8 . . ?
Cl5 C56 H56D 47.2 . . ?
Cl4 C56 H56D 106.8 . . ?
H56A C56 H56D 143.5 . . ?
H56B C56 H56D 67.6 . . ?
H56C C56 H56D 106.6 . . ?
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 P3 2.2271(7) . ?
Ru1 O1 2.2480(17) . ?
Ru1 P2 2.2918(7) . ?
Ru1 P1 2.3319(7) . ?
Ru1 Cl1 2.5120(7) . ?
Ru1 H1 1.601(3) . ?
Cl2 C55 1.744(6) . ?
Cl2A C55 1.727(9) . ?
Cl3 C55 1.754(4) . ?
Cl4 C56 1.752(6) . ?
Cl5 C56 1.570(8) . ?
Cl5A C56 1.483(5) . ?
P1 C31 1.832(3) . ?
P1 C25 1.839(3) . ?
P1 C1 1.844(3) . ?
P2 C13 1.826(3) . ?
P2 C12 1.833(3) . ?
P2 C19 1.841(3) . ?
P3 C37 1.839(3) . ?
P3 C49 1.847(3) . ?
P3 C43 1.849(3) . ?
O1 C7 1.407(3) . ?
O1 C6 1.410(3) . ?
C1 C6 1.388(4) . ?
C1 C2 1.400(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.382(4) . ?
C19 C20 1.391(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.395(4) . ?
C37 C38 1.396(4) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.396(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.392(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.390(4) . ?
C49 C50 1.405(4) . ?
C50 C51 1.393(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Ru1 P1 C31 -87.87(10) . . . . ?
O1 Ru1 P1 C31 89.12(11) . . . . ?
P2 Ru1 P1 C31 61.34(12) . . . . ?
Cl1 Ru1 P1 C31 175.03(10) . . . . ?
P3 Ru1 P1 C25 48.02(12) . . . . ?
O1 Ru1 P1 C25 -134.99(13) . . . . ?
P2 Ru1 P1 C25 -162.76(12) . . . . ?
Cl1 Ru1 P1 C25 -49.08(12) . . . . ?
P3 Ru1 P1 C1 160.64(9) . . . . ?
O1 Ru1 P1 C1 -22.37(10) . . . . ?
P2 Ru1 P1 C1 -50.14(11) . . . . ?
Cl1 Ru1 P1 C1 63.54(9) . . . . ?
P3 Ru1 P2 C13 56.34(10) . . . . ?
O1 Ru1 P2 C13 -120.72(11) . . . . ?
P1 Ru1 P2 C13 -93.22(12) . . . . ?
Cl1 Ru1 P2 C13 154.63(10) . . . . ?
P3 Ru1 P2 C12 167.09(9) . . . . ?
O1 Ru1 P2 C12 -9.96(10) . . . . ?
P1 Ru1 P2 C12 17.54(12) . . . . ?
Cl1 Ru1 P2 C12 -94.62(9) . . . . ?
P3 Ru1 P2 C19 -80.40(12) . . . . ?
O1 Ru1 P2 C19 102.55(13) . . . . ?
P1 Ru1 P2 C19 130.04(12) . . . . ?
Cl1 Ru1 P2 C19 17.89(12) . . . . ?
O1 Ru1 P3 C37 -128.0(10) . . . . ?
P2 Ru1 P3 C37 151.84(10) . . . . ?
P1 Ru1 P3 C37 -40.06(10) . . . . ?
Cl1 Ru1 P3 C37 52.02(10) . . . . ?
O1 Ru1 P3 C49 -7.1(10) . . . . ?
P2 Ru1 P3 C49 -87.24(10) . . . . ?
P1 Ru1 P3 C49 80.86(10) . . . . ?
Cl1 Ru1 P3 C49 172.94(10) . . . . ?
O1 Ru1 P3 C43 114.0(10) . . . . ?
P2 Ru1 P3 C43 33.77(10) . . . . ?
P1 Ru1 P3 C43 -158.13(10) . . . . ?
Cl1 Ru1 P3 C43 -66.05(10) . . . . ?
P3 Ru1 O1 C7 -64.1(11) . . . . ?
P2 Ru1 O1 C7 16.56(17) . . . . ?
P1 Ru1 O1 C7 -152.60(19) . . . . ?
Cl1 Ru1 O1 C7 115.94(18) . . . . ?
P3 Ru1 O1 C6 120.0(10) . . . . ?
P2 Ru1 O1 C6 -159.40(18) . . . . ?
P1 Ru1 O1 C6 31.44(17) . . . . ?
Cl1 Ru1 O1 C6 -60.03(17) . . . . ?
C31 P1 C1 C6 -102.6(2) . . . . ?
C25 P1 C1 C6 151.6(2) . . . . ?
Ru1 P1 C1 C6 19.1(2) . . . . ?
C31 P1 C1 C2 84.4(2) . . . . ?
C25 P1 C1 C2 -21.5(3) . . . . ?
Ru1 P1 C1 C2 -154.0(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
P1 C1 C2 C3 173.0(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 O1 -176.6(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
P1 C1 C6 C5 -171.6(2) . . . . ?
C2 C1 C6 O1 176.7(2) . . . . ?
P1 C1 C6 O1 3.3(3) . . . . ?
C7 O1 C6 C5 -28.5(4) . . . . ?
Ru1 O1 C6 C5 147.2(2) . . . . ?
C7 O1 C6 C1 156.6(2) . . . . ?
Ru1 O1 C6 C1 -27.6(3) . . . . ?
C6 O1 C7 C8 -24.5(4) . . . . ?
Ru1 O1 C7 C8 159.8(2) . . . . ?
C6 O1 C7 C12 158.6(2) . . . . ?
Ru1 O1 C7 C12 -17.1(3) . . . . ?
C12 C7 C8 C9 -4.8(4) . . . . ?
O1 C7 C8 C9 178.5(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 2.7(5) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C8 C7 C12 C11 5.9(4) . . . . ?
O1 C7 C12 C11 -177.1(2) . . . . ?
C8 C7 C12 P2 -170.5(2) . . . . ?
O1 C7 C12 P2 6.5(3) . . . . ?
C10 C11 C12 C7 -2.7(4) . . . . ?
C10 C11 C12 P2 173.6(2) . . . . ?
C13 P2 C12 C7 126.8(2) . . . . ?
C19 P2 C12 C7 -127.0(2) . . . . ?
Ru1 P2 C12 C7 5.9(2) . . . . ?
C13 P2 C12 C11 -49.4(3) . . . . ?
C19 P2 C12 C11 56.7(3) . . . . ?
Ru1 P2 C12 C11 -170.4(2) . . . . ?
C12 P2 C13 C14 -29.0(3) . . . . ?
C19 P2 C13 C14 -132.5(2) . . . . ?
Ru1 P2 C13 C14 80.9(2) . . . . ?
C12 P2 C13 C18 159.3(2) . . . . ?
C19 P2 C13 C18 55.7(2) . . . . ?
Ru1 P2 C13 C18 -90.9(2) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
P2 C13 C14 C15 -171.9(2) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
P2 C13 C18 C17 171.3(2) . . . . ?
C13 P2 C19 C24 9.4(3) . . . . ?
C12 P2 C19 C24 -96.4(3) . . . . ?
Ru1 P2 C19 C24 150.4(2) . . . . ?
C13 P2 C19 C20 -172.9(2) . . . . ?
C12 P2 C19 C20 81.2(2) . . . . ?
Ru1 P2 C19 C20 -31.9(3) . . . . ?
C24 C19 C20 C21 -2.3(5) . . . . ?
P2 C19 C20 C21 179.9(2) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C20 C19 C24 C23 3.3(5) . . . . ?
P2 C19 C24 C23 -179.0(3) . . . . ?
C22 C23 C24 C19 -1.7(7) . . . . ?
C31 P1 C25 C26 -2.6(3) . . . . ?
C1 P1 C25 C26 104.4(2) . . . . ?
Ru1 P1 C25 C26 -143.4(2) . . . . ?
C31 P1 C25 C30 178.4(2) . . . . ?
C1 P1 C25 C30 -74.5(2) . . . . ?
Ru1 P1 C25 C30 37.7(3) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
P1 C25 C26 C27 -177.9(2) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C25 -0.6(4) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
P1 C25 C30 C29 178.5(2) . . . . ?
C25 P1 C31 C32 -91.0(3) . . . . ?
C1 P1 C31 C32 164.3(2) . . . . ?
Ru1 P1 C31 C32 55.0(3) . . . . ?
C25 P1 C31 C36 88.1(3) . . . . ?
C1 P1 C31 C36 -16.6(3) . . . . ?
Ru1 P1 C31 C36 -125.9(2) . . . . ?
C36 C31 C32 C33 -1.2(5) . . . . ?
P1 C31 C32 C33 177.9(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
P1 C31 C36 C35 -178.4(2) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C49 P3 C37 C42 -44.5(2) . . . . ?
C43 P3 C37 C42 -148.3(2) . . . . ?
Ru1 P3 C37 C42 86.2(2) . . . . ?
C49 P3 C37 C38 138.4(2) . . . . ?
C43 P3 C37 C38 34.6(2) . . . . ?
Ru1 P3 C37 C38 -90.9(2) . . . . ?
C42 C37 C38 C39 1.3(4) . . . . ?
P3 C37 C38 C39 178.4(2) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C37 1.3(4) . . . . ?
C38 C37 C42 C41 -1.9(4) . . . . ?
P3 C37 C42 C41 -179.1(2) . . . . ?
C37 P3 C43 C48 99.3(2) . . . . ?
C49 P3 C43 C48 -4.6(3) . . . . ?
Ru1 P3 C43 C48 -135.4(2) . . . . ?
C37 P3 C43 C44 -83.8(2) . . . . ?
C49 P3 C43 C44 172.4(2) . . . . ?
Ru1 P3 C43 C44 41.6(2) . . . . ?
C48 C43 C44 C45 -1.4(4) . . . . ?
P3 C43 C44 C45 -178.5(2) . . . . ?
C43 C44 C45 C46 2.0(5) . . . . ?
C44 C45 C46 C47 -1.2(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C43 0.8(4) . . . . ?
C44 C43 C48 C47 0.0(4) . . . . ?
P3 C43 C48 C47 177.0(2) . . . . ?
C37 P3 C49 C54 152.2(2) . . . . ?
C43 P3 C49 C54 -103.4(2) . . . . ?
Ru1 P3 C49 C54 24.5(3) . . . . ?
C37 P3 C49 C50 -30.6(2) . . . . ?
C43 P3 C49 C50 73.7(2) . . . . ?
Ru1 P3 C49 C50 -158.31(19) . . . . ?
C54 C49 C50 C51 -0.7(4) . . . . ?
P3 C49 C50 C51 -177.9(2) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C50 C51 C52 C53 -0.3(5) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C52 C53 C54 C49 0.5(5) . . . . ?
C50 C49 C54 C53 0.0(4) . . . . ?
P3 C49 C54 C53 177.3(2) . . . . ?
