##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-04-15
_journal_date_accepted     2011-05-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      6
_journal_page_first     m723
_journal_page_last     m724
_journal_paper_category     QM
_journal_coeditor_code     SI2353
_publ_contact_author_name     'Jan W. Bats'
_publ_contact_author_address
;
 Institut f\"ur Organische Chemie
 Universit\"at Frankfurt
 Max-von-Laue-Strasse 7
 D-60438 Frankfurt am Main
 Germany
;
_publ_contact_author_email     bats@chemie.uni-frankfurt.de
_publ_contact_author_fax     '+49 69 79829515'
_publ_contact_author_phone     '+49 69 79829124'
_publ_section_title
;
Dichlorido(3-phenylindenylidene)bis(triphenylphosphane)ruthenium(II)
tetrahydrofuran disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Bats, Jan W.'
;
 Institut f\"ur Organische Chemie
 Universit\"at Frankfurt
 Max-von-Laue-Strasse 7
 D-60438 Frankfurt am Main
 Germany
;
    'P\'erez Gomes, Jessica'
;
Umicore AG & Co. KG
Strategic Research and Development
Precious Metals Chemistry
Rodenbacher Chaussee 4
D-63457 Hanau
Germany
;
    'Doppiu, Angelino'
;
Umicore AG & Co. KG
Strategic Research and Development
Precious Metals Chemistry
Rodenbacher Chaussee 4
D-63457 Hanau
Germany
;
    'Hashmi, A. Stephen K.'
;
Organisch-Chemisches Institut
Universit\"at Heidelberg
Im Neuenheimer Feld 270
D-69120 Heidelberg
Germany
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Dichlorido(3-phenylindenylidene)bis(triphenylphosphane)ruthenium(II)
tetrahydrofuran disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C51 H40 Cl2 P2 Ru, 2(C4 H8 O)'
_chemical_formula_sum     'C59 H56 Cl2 O2 P2 Ru'
_chemical_formula_iupac     '[Ru Cl2 (C15 H10) (C18 H15 P)2], 2C4 H8 O'
_chemical_formula_weight     1030.95
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     17.0955(6)
_cell_length_b     13.6504(5)
_cell_length_c     21.6791(8)
_cell_angle_alpha     90.00
_cell_angle_beta     94.2290(10)
_cell_angle_gamma     90.00
_cell_volume     5045.3(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min     3
_cell_measurement_theta_max     31
_cell_measurement_temperature     168(2)
_exptl_crystal_description     block
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.55
_exptl_crystal_size_min     0.55
_exptl_crystal_density_diffrn     1.357
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2136
_exptl_absorpt_coefficient_mu     0.523
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min     0.625
_exptl_absorpt_correction_T_max     0.750
_exptl_special_details
;
;
_diffrn_ambient_temperature     168(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'normal-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART 1K CCD'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     62596
_diffrn_reflns_av_R_equivalents     0.0457
_diffrn_reflns_av_sigmaI/netI     0.0585
_diffrn_reflns_theta_min     1.76
_diffrn_reflns_theta_max     31.10
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.950
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     24
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     31
_diffrn_standards_number     1602
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     1600
_diffrn_standards_decay_%     0.0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     15416
_reflns_number_gt     12401
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0562
_refine_ls_R_factor_gt     0.0417
_refine_ls_wR_factor_gt     0.0995
_refine_ls_wR_factor_ref     0.1059
_refine_ls_goodness_of_fit_ref     0.969
_refine_ls_restrained_S_all     0.975
_refine_ls_number_reflns     15416
_refine_ls_number_parameters     556
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+3.6P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.738
_refine_diff_density_min     -0.393
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    '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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1995)'
_computing_cell_refinement     'SAINT (Siemens, 1995)'
_computing_data_reduction     'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ru Ru1 0.244613(8) 0.311904(11) 0.096522(6) 0.02062(5) Uani d . 1 1 . .
    Cl Cl1 0.15145(3) 0.28743(4) 0.01183(2) 0.02982(10) Uani d . 1 1 . .
    Cl Cl2 0.33497(3) 0.26978(4) 0.17921(2) 0.03440(12) Uani d . 1 1 . .
    P P1 0.14143(3) 0.31030(4) 0.16489(2) 0.02287(10) Uani d . 1 1 . .
    P P2 0.34194(3) 0.27407(4) 0.02525(2) 0.02216(10) Uani d . 1 1 . .
    C C1 0.25090(11) 0.44770(14) 0.09539(8) 0.0241(4) Uani d . 1 1 . .
    C C2 0.18457(12) 0.51330(14) 0.07984(9) 0.0267(4) Uani d . 1 1 . .
    H H2A 0.1313 0.4931 0.0751 0.032 Uiso calc R 1 1 . .
    C C3 0.20952(12) 0.60720(14) 0.07307(9) 0.0272(4) Uani d . 1 1 . .
    C C4 0.29517(12) 0.61061(15) 0.09006(9) 0.0287(4) Uani d . 1 1 . .
    C C5 0.34622(14) 0.68880(17) 0.09833(11) 0.0384(5) Uani d . 1 1 . .
    H H5A 0.3288 0.7539 0.0901 0.046 Uiso calc R 1 1 . .
    C C6 0.42438(15) 0.66972(19) 0.11913(12) 0.0445(6) Uani d . 1 1 . .
    H H6A 0.4604 0.7225 0.1248 0.053 Uiso calc R 1 1 . .
    C C7 0.44964(14) 0.57502(19) 0.13146(11) 0.0405(5) Uani d . 1 1 . .
    H H7A 0.5030 0.5636 0.1448 0.049 Uiso calc R 1 1 . .
    C C8 0.39771(12) 0.49547(17) 0.12464(10) 0.0317(4) Uani d . 1 1 . .
    H H8A 0.4150 0.4307 0.1343 0.038 Uiso calc R 1 1 . .
    C C9 0.32064(11) 0.51371(14) 0.10351(9) 0.0261(4) Uani d . 1 1 . .
    C C10 0.16009(13) 0.68942(14) 0.05032(10) 0.0312(4) Uani d . 1 1 . .
    C C11 0.18359(16) 0.75102(18) 0.00382(12) 0.0444(6) Uani d . 1 1 . .
    H H11A 0.2336 0.7422 -0.0117 0.053 Uiso calc R 1 1 . .
    C C12 0.1345(2) 0.8254(2) -0.02003(15) 0.0581(8) Uani d . 1 1 . .
    H H12A 0.1507 0.8661 -0.0523 0.070 Uiso calc R 1 1 . .
    C C13 0.06240(19) 0.8400(2) 0.00310(15) 0.0561(8) Uani d . 1 1 . .
    H H13A 0.0293 0.8915 -0.0126 0.067 Uiso calc R 1 1 . .
    C C14 0.03844(16) 0.7799(2) 0.04899(14) 0.0501(7) Uani d . 1 1 . .
    H H14A -0.0114 0.7898 0.0647 0.060 Uiso calc R 1 1 . .
    C C15 0.08659(14) 0.70462(17) 0.07256(12) 0.0383(5) Uani d . 1 1 . .
    H H15A 0.0693 0.6632 0.1041 0.046 Uiso calc R 1 1 . .
    C C16 0.10685(13) 0.18391(15) 0.16548(9) 0.0301(4) Uani d . 1 1 . .
    C C17 0.16359(17) 0.11129(18) 0.17758(13) 0.0475(6) Uani d . 1 1 . .
    H H17A 0.2167 0.1293 0.1873 0.057 Uiso calc R 1 1 . .
    C C18 0.1428(2) 0.0130(2) 0.17542(16) 0.0624(8) Uani d . 1 1 . .
    H H18A 0.1817 -0.0360 0.1836 0.075 Uiso calc R 1 1 . .
    C C19 0.0653(2) -0.0139(2) 0.16126(13) 0.0621(9) Uani d . 1 1 . .
    H H19A 0.0512 -0.0812 0.1591 0.075 Uiso calc R 1 1 . .
    C C20 0.0088(2) 0.0569(2) 0.15035(13) 0.0581(8) Uani d . 1 1 . .
    H H20A -0.0444 0.0385 0.1415 0.070 Uiso calc R 1 1 . .
    C C21 0.02958(16) 0.15592(19) 0.15221(12) 0.0436(6) Uani d . 1 1 . .
    H H21A -0.0097 0.2045 0.1443 0.052 Uiso calc R 1 1 . .
    C C22 0.17014(12) 0.33818(16) 0.24557(9) 0.0293(4) Uani d . 1 1 . .
    C C23 0.13841(16) 0.2885(2) 0.29402(11) 0.0426(6) Uani d . 1 1 . .
    H H23A 0.1032 0.2356 0.2855 0.051 Uiso calc R 1 1 . .
    C C24 0.15844(19) 0.3166(2) 0.35511(11) 0.0561(8) Uani d . 1 1 . .
    H H24A 0.1375 0.2818 0.3880 0.067 Uiso calc R 1 1 . .
    C C25 0.20789(18) 0.3938(3) 0.36791(11) 0.0582(8) Uani d . 1 1 . .
    H H25A 0.2202 0.4135 0.4095 0.070 Uiso calc R 1 1 . .
    C C26 0.23976(18) 0.4430(3) 0.32049(12) 0.0579(8) Uani d . 1 1 . .
    H H26A 0.2742 0.4966 0.3295 0.069 Uiso calc R 1 1 . .
    C C27 0.22195(15) 0.4146(2) 0.25924(11) 0.0422(5) Uani d . 1 1 . .
    H H27A 0.2454 0.4478 0.2268 0.051 Uiso calc R 1 1 . .
    C C28 0.05427(11) 0.38738(14) 0.14953(9) 0.0247(4) Uani d . 1 1 . .
    C C29 0.03538(13) 0.45904(16) 0.19193(10) 0.0339(4) Uani d . 1 1 . .
    H H29A 0.0644 0.4628 0.2310 0.041 Uiso calc R 1 1 . .
    C C30 -0.02535(14) 0.52500(18) 0.17780(12) 0.0419(5) Uani d . 1 1 . .
    H H30A -0.0377 0.5732 0.2072 0.050 Uiso calc R 1 1 . .
    C C31 -0.06805(13) 0.52036(18) 0.12068(11) 0.0386(5) Uani d . 1 1 . .
    H H31A -0.1087 0.5664 0.1105 0.046 Uiso calc R 1 1 . .
    C C32 -0.05087(13) 0.44811(17) 0.07879(11) 0.0354(5) Uani d . 1 1 . .
    H H32A -0.0805 0.4440 0.0401 0.042 Uiso calc R 1 1 . .
    C C33 0.00933(12) 0.38172(16) 0.09297(10) 0.0297(4) Uani d . 1 1 . .
    H H33A 0.0201 0.3321 0.0641 0.036 Uiso calc R 1 1 . .
    C C34 0.33981(12) 0.14104(14) 0.01386(9) 0.0264(4) Uani d . 1 1 . .
    C C35 0.27991(13) 0.08598(16) 0.03708(10) 0.0331(4) Uani d . 1 1 . .
    H H35A 0.2399 0.1179 0.0577 0.040 Uiso calc R 1 1 . .
    C C36 0.27840(16) -0.01540(17) 0.03030(12) 0.0430(6) Uani d . 1 1 . .
    H H36A 0.2380 -0.0525 0.0470 0.052 Uiso calc R 1 1 . .
    C C37 0.33565(17) -0.06223(17) -0.00069(13) 0.0468(6) Uani d . 1 1 . .
    H H37A 0.3337 -0.1312 -0.0062 0.056 Uiso calc R 1 1 . .
    C C38 0.39555(15) -0.00862(17) -0.02357(12) 0.0413(5) Uani d . 1 1 . .
    H H38A 0.4347 -0.0409 -0.0450 0.050 Uiso calc R 1 1 . .
    C C39 0.39894(13) 0.09224(16) -0.01539(11) 0.0340(4) Uani d . 1 1 . .
    H H39A 0.4415 0.1283 -0.0297 0.041 Uiso calc R 1 1 . .
    C C40 0.44632(11) 0.29286(14) 0.04619(9) 0.0259(4) Uani d . 1 1 . .
    C C41 0.48345(13) 0.23486(16) 0.09260(10) 0.0321(4) Uani d . 1 1 . .
    H H41A 0.4547 0.1853 0.1118 0.039 Uiso calc R 1 1 . .
    C C42 0.56203(14) 0.24928(19) 0.11084(12) 0.0407(5) Uani d . 1 1 . .
    H H42A 0.5870 0.2092 0.1422 0.049 Uiso calc R 1 1 . .
    C C43 0.60423(14) 0.3218(2) 0.08351(13) 0.0448(6) Uani d . 1 1 . .
    H H43A 0.6579 0.3321 0.0965 0.054 Uiso calc R 1 1 . .
    C C44 0.56822(14) 0.3789(2) 0.03751(12) 0.0442(6) Uani d . 1 1 . .
    H H44A 0.5974 0.4281 0.0184 0.053 Uiso calc R 1 1 . .
    C C45 0.48934(13) 0.36517(17) 0.01872(10) 0.0345(5) Uani d . 1 1 . .
    H H45A 0.4649 0.4053 -0.0129 0.041 Uiso calc R 1 1 . .
    C C46 0.32623(11) 0.32910(15) -0.05201(9) 0.0256(4) Uani d . 1 1 . .
    C C47 0.35151(14) 0.28431(18) -0.10461(10) 0.0353(5) Uani d . 1 1 . .
    H H47A 0.3772 0.2226 -0.1015 0.042 Uiso calc R 1 1 . .
    C C48 0.33904(17) 0.3301(2) -0.16197(10) 0.0462(6) Uani d . 1 1 . .
    H H48A 0.3563 0.2992 -0.1978 0.055 Uiso calc R 1 1 . .
    C C49 0.30199(15) 0.4196(2) -0.16712(10) 0.0445(6) Uani d . 1 1 . .
    H H49A 0.2938 0.4504 -0.2064 0.053 Uiso calc R 1 1 . .
    C C50 0.27673(14) 0.46445(19) -0.11509(11) 0.0397(5) Uani d . 1 1 . .
    H H50A 0.2514 0.5263 -0.1185 0.048 Uiso calc R 1 1 . .
    C C51 0.28838(13) 0.41924(16) -0.05767(10) 0.0317(4) Uani d . 1 1 . .
    H H51A 0.2704 0.4501 -0.0221 0.038 Uiso calc R 1 1 . .
    O O1 0.2419(5) 0.8257(8) 0.2921(5) 0.163(6) Uani d PD 0.505(8) 1 A 1
    C C52 0.1623(5) 0.8076(6) 0.2994(4) 0.074(2) Uiso d PD 0.505(8) 1 A 1
    H H52A 0.1310 0.8658 0.2859 0.089 Uiso calc PR 0.505(8) 1 A 1
    H H52B 0.1549 0.7961 0.3437 0.089 Uiso calc PR 0.505(8) 1 A 1
    C C53 0.1332(7) 0.7181(11) 0.2615(6) 0.119(4) Uiso d PD 0.505(8) 1 A 1
    H H53A 0.1100 0.6692 0.2886 0.143 Uiso calc PR 0.505(8) 1 A 1
    H H53B 0.0928 0.7378 0.2288 0.143 Uiso calc PR 0.505(8) 1 A 1
    C C54 0.2016(9) 0.6765(13) 0.2339(8) 0.164(6) Uiso d PD 0.505(8) 1 A 1
    H H54A 0.1935 0.6725 0.1883 0.196 Uiso calc PR 0.505(8) 1 A 1
    H H54B 0.2154 0.6110 0.2509 0.196 Uiso calc PR 0.505(8) 1 A 1
    C C55 0.2640(7) 0.7540(9) 0.2546(6) 0.120(4) Uiso d PD 0.505(8) 1 A 1
    H H55A 0.3093 0.7196 0.2759 0.145 Uiso calc PR 0.505(8) 1 A 1
    H H55B 0.2826 0.7848 0.2170 0.145 Uiso calc PR 0.505(8) 1 A 1
    O O1' 0.2487(4) 0.7258(9) 0.3217(3) 0.152(5) Uani d PD 0.495(8) 1 A 2
    C C52' 0.1704(6) 0.7421(11) 0.3238(5) 0.130(4) Uiso d PD 0.495(8) 1 A 2
    H H52C 0.1612 0.7982 0.3512 0.156 Uiso calc PR 0.495(8) 1 A 2
    H H52D 0.1445 0.6835 0.3400 0.156 Uiso calc PR 0.495(8) 1 A 2
    C C53' 0.1369(7) 0.7642(10) 0.2572(5) 0.101(3) Uiso d PD 0.495(8) 1 A 2
    H H53C 0.0879 0.7272 0.2468 0.121 Uiso calc PR 0.495(8) 1 A 2
    H H53D 0.1264 0.8351 0.2514 0.121 Uiso calc PR 0.495(8) 1 A 2
    C C54' 0.1986(5) 0.7322(7) 0.2205(4) 0.072(2) Uiso d P 0.495(8) 1 A 2
    H H54C 0.2135 0.7861 0.1932 0.087 Uiso calc PR 0.495(8) 1 A 2
    H H54D 0.1800 0.6764 0.1941 0.087 Uiso calc PR 0.495(8) 1 A 2
    C C55' 0.2681(7) 0.7015(9) 0.2614(4) 0.100(3) Uiso d PD 0.495(8) 1 A 2
    H H55C 0.2774 0.6302 0.2577 0.120 Uiso calc PR 0.495(8) 1 A 2
    H H55D 0.3157 0.7371 0.2506 0.120 Uiso calc PR 0.495(8) 1 A 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ru1 0.02045(8) 0.02627(8) 0.01508(7) -0.00202(5) 0.00099(5) 0.00112(5)
    Cl1 0.0240(2) 0.0446(3) 0.0205(2) -0.00430(19) -0.00092(17) -0.00513(18)
    Cl2 0.0292(2) 0.0525(3) 0.0211(2) 0.0047(2) -0.00122(19) 0.0080(2)
    P1 0.0229(2) 0.0292(2) 0.0167(2) -0.00177(18) 0.00305(18) 0.00171(17)
    P2 0.0206(2) 0.0281(2) 0.0179(2) -0.00151(18) 0.00179(17) 0.00056(17)
    C1 0.0271(9) 0.0286(9) 0.0166(8) -0.0047(7) 0.0008(7) -0.0006(7)
    C2 0.0253(9) 0.0284(9) 0.0264(9) -0.0051(7) 0.0009(7) -0.0003(7)
    C3 0.0275(10) 0.0279(9) 0.0262(9) -0.0060(7) 0.0028(8) -0.0001(7)
    C4 0.0289(10) 0.0314(10) 0.0257(9) -0.0076(8) 0.0014(8) -0.0001(7)
    C5 0.0380(12) 0.0351(11) 0.0414(12) -0.0118(9) -0.0008(10) 0.0008(9)
    C6 0.0365(12) 0.0490(14) 0.0475(14) -0.0217(11) -0.0014(11) -0.0024(11)
    C7 0.0277(11) 0.0516(14) 0.0413(13) -0.0117(10) -0.0035(9) -0.0006(10)
    C8 0.0280(10) 0.0393(11) 0.0274(10) -0.0045(8) -0.0008(8) -0.0026(8)
    C9 0.0261(9) 0.0315(9) 0.0206(8) -0.0069(7) 0.0014(7) -0.0009(7)
    C10 0.0333(11) 0.0262(9) 0.0330(10) -0.0069(8) -0.0046(9) -0.0027(8)
    C11 0.0425(14) 0.0402(12) 0.0488(14) -0.0111(10) -0.0074(11) 0.0119(10)
    C12 0.066(2) 0.0411(14) 0.0631(18) -0.0116(13) -0.0225(15) 0.0181(12)
    C13 0.0604(18) 0.0378(13) 0.0652(18) 0.0056(12) -0.0291(15) -0.0014(12)
    C14 0.0394(14) 0.0497(14) 0.0588(17) 0.0077(11) -0.0141(12) -0.0182(13)
    C15 0.0352(12) 0.0386(12) 0.0403(12) -0.0010(9) -0.0027(10) -0.0066(9)
    C16 0.0383(11) 0.0296(9) 0.0233(9) -0.0041(8) 0.0085(8) 0.0026(7)
    C17 0.0517(15) 0.0365(12) 0.0567(16) 0.0037(11) 0.0191(13) 0.0110(11)
    C18 0.084(2) 0.0337(13) 0.074(2) 0.0075(14) 0.0289(18) 0.0102(13)
    C19 0.112(3) 0.0328(13) 0.0425(15) -0.0162(15) 0.0096(16) 0.0001(11)
    C20 0.075(2) 0.0490(15) 0.0475(15) -0.0289(14) -0.0146(14) 0.0102(12)
    C21 0.0468(14) 0.0403(12) 0.0420(13) -0.0126(11) -0.0070(11) 0.0099(10)
    C22 0.0289(10) 0.0414(11) 0.0178(8) 0.0066(8) 0.0020(7) 0.0012(8)
    C23 0.0492(14) 0.0545(14) 0.0251(11) 0.0080(11) 0.0103(10) 0.0074(10)
    C24 0.0681(19) 0.081(2) 0.0200(11) 0.0268(16) 0.0089(12) 0.0097(12)
    C25 0.0566(17) 0.094(2) 0.0220(11) 0.0281(16) -0.0077(11) -0.0140(13)
    C26 0.0528(16) 0.084(2) 0.0350(13) 0.0006(15) -0.0119(12) -0.0214(13)
    C27 0.0414(13) 0.0575(15) 0.0274(11) -0.0076(11) 0.0006(10) -0.0079(10)
    C28 0.0229(9) 0.0291(9) 0.0224(9) -0.0018(7) 0.0041(7) 0.0029(7)
    C29 0.0355(11) 0.0400(11) 0.0259(10) 0.0044(9) 0.0010(8) -0.0040(8)
    C30 0.0416(13) 0.0431(13) 0.0412(13) 0.0099(10) 0.0048(10) -0.0059(10)
    C31 0.0285(11) 0.0431(12) 0.0438(13) 0.0057(9) 0.0008(9) 0.0040(10)
    C32 0.0268(10) 0.0435(12) 0.0347(11) -0.0036(9) -0.0055(9) 0.0044(9)
    C33 0.0252(10) 0.0372(10) 0.0265(10) -0.0038(8) 0.0000(8) 0.0001(8)
    C34 0.0266(9) 0.0276(9) 0.0246(9) -0.0018(7) -0.0010(8) -0.0010(7)
    C35 0.0361(11) 0.0361(11) 0.0275(10) -0.0052(9) 0.0043(9) 0.0013(8)
    C36 0.0522(15) 0.0349(11) 0.0426(13) -0.0109(10) 0.0076(11) 0.0048(10)
    C37 0.0611(16) 0.0270(11) 0.0519(15) -0.0024(10) 0.0022(13) -0.0003(10)
    C38 0.0437(13) 0.0351(11) 0.0454(13) 0.0071(10) 0.0052(11) -0.0061(10)
    C39 0.0301(10) 0.0344(11) 0.0376(11) 0.0006(8) 0.0032(9) -0.0017(9)
    C40 0.0200(9) 0.0328(10) 0.0249(9) -0.0017(7) 0.0019(7) -0.0026(7)
    C41 0.0283(10) 0.0364(11) 0.0312(10) -0.0001(8) -0.0013(8) 0.0020(8)
    C42 0.0300(11) 0.0487(13) 0.0418(13) 0.0047(10) -0.0083(10) -0.0007(10)
    C43 0.0217(10) 0.0592(16) 0.0525(15) -0.0039(10) -0.0046(10) -0.0021(12)
    C44 0.0272(11) 0.0566(15) 0.0490(14) -0.0121(10) 0.0045(10) 0.0054(12)
    C45 0.0269(10) 0.0432(12) 0.0335(11) -0.0055(9) 0.0023(9) 0.0059(9)
    C46 0.0219(9) 0.0353(10) 0.0196(8) -0.0050(7) 0.0002(7) 0.0019(7)
    C47 0.0426(13) 0.0409(11) 0.0229(10) -0.0033(9) 0.0051(9) -0.0012(8)
    C48 0.0562(16) 0.0634(16) 0.0194(10) -0.0107(13) 0.0062(10) -0.0019(10)
    C49 0.0447(14) 0.0647(16) 0.0231(10) -0.0129(12) -0.0038(10) 0.0123(10)
    C50 0.0359(12) 0.0485(13) 0.0337(11) -0.0026(10) -0.0046(9) 0.0121(10)
    C51 0.0313(10) 0.0383(11) 0.0252(10) 0.0002(8) 0.0009(8) 0.0037(8)
    O1 0.134(7) 0.166(9) 0.181(10) 0.025(6) -0.056(6) -0.129(9)
    O1' 0.112(6) 0.267(13) 0.066(4) -0.075(7) -0.053(4) 0.045(5)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ru1 C1 . 1.8571(19) yes
    Ru1 Cl2 . 2.3498(5) yes
    Ru1 Cl1 . 2.3639(5) yes
    Ru1 P1 . 2.3863(5) yes
    Ru1 P2 . 2.4087(5) yes
    P1 C22 . 1.822(2) ?
    P1 C16 . 1.824(2) ?
    P1 C28 . 1.834(2) ?
    P2 C40 . 1.827(2) ?
    P2 C34 . 1.833(2) ?
    P2 C46 . 1.8371(19) ?
    C1 C2 . 1.465(3) ?
    C1 C9 . 1.494(3) ?
    C2 C3 . 1.362(3) ?
    C2 H2A . 0.9500 ?
    C3 C10 . 1.468(3) ?
    C3 C4 . 1.484(3) ?
    C4 C5 . 1.382(3) ?
    C4 C9 . 1.416(3) ?
    C5 C6 . 1.403(4) ?
    C5 H5A . 0.9500 ?
    C6 C7 . 1.383(4) ?
    C6 H6A . 0.9500 ?
    C7 C8 . 1.403(3) ?
    C7 H7A . 0.9500 ?
    C8 C9 . 1.385(3) ?
    C8 H8A . 0.9500 ?
    C10 C15 . 1.394(3) ?
    C10 C11 . 1.394(3) ?
    C11 C12 . 1.392(4) ?
    C11 H11A . 0.9500 ?
    C12 C13 . 1.379(5) ?
    C12 H12A . 0.9500 ?
    C13 C14 . 1.375(4) ?
    C13 H13A . 0.9500 ?
    C14 C15 . 1.390(4) ?
    C14 H14A . 0.9500 ?
    C15 H15A . 0.9500 ?
    C16 C21 . 1.385(3) ?
    C16 C17 . 1.398(3) ?
    C17 C18 . 1.388(4) ?
    C17 H17A . 0.9500 ?
    C18 C19 . 1.388(5) ?
    C18 H18A . 0.9500 ?
    C19 C20 . 1.374(5) ?
    C19 H19A . 0.9500 ?
    C20 C21 . 1.397(3) ?
    C20 H20A . 0.9500 ?
    C21 H21A . 0.9500 ?
    C22 C27 . 1.386(3) ?
    C22 C23 . 1.393(3) ?
    C23 C24 . 1.397(4) ?
    C23 H23A . 0.9500 ?
    C24 C25 . 1.366(5) ?
    C24 H24A . 0.9500 ?
    C25 C26 . 1.373(5) ?
    C25 H25A . 0.9500 ?
    C26 C27 . 1.395(3) ?
    C26 H26A . 0.9500 ?
    C27 H27A . 0.9500 ?
    C28 C29 . 1.396(3) ?
    C28 C33 . 1.400(3) ?
    C29 C30 . 1.391(3) ?
    C29 H29A . 0.9500 ?
    C30 C31 . 1.392(3) ?
    C30 H30A . 0.9500 ?
    C31 C32 . 1.387(3) ?
    C31 H31A . 0.9500 ?
    C32 C33 . 1.389(3) ?
    C32 H32A . 0.9500 ?
    C33 H33A . 0.9500 ?
    C34 C35 . 1.394(3) ?
    C34 C39 . 1.401(3) ?
    C35 C36 . 1.392(3) ?
    C35 H35A . 0.9500 ?
    C36 C37 . 1.384(4) ?
    C36 H36A . 0.9500 ?
    C37 C38 . 1.380(4) ?
    C37 H37A . 0.9500 ?
    C38 C39 . 1.389(3) ?
    C38 H38A . 0.9500 ?
    C39 H39A . 0.9500 ?
    C40 C45 . 1.391(3) ?
    C40 C41 . 1.396(3) ?
    C41 C42 . 1.386(3) ?
    C41 H41A . 0.9500 ?
    C42 C43 . 1.383(4) ?
    C42 H42A . 0.9500 ?
    C43 C44 . 1.375(4) ?
    C43 H43A . 0.9500 ?
    C44 C45 . 1.392(3) ?
    C44 H44A . 0.9500 ?
    C45 H45A . 0.9500 ?
    C46 C47 . 1.391(3) ?
    C46 C51 . 1.392(3) ?
    C47 C48 . 1.394(3) ?
    C47 H47A . 0.9500 ?
    C48 C49 . 1.377(4) ?
    C48 H48A . 0.9500 ?
    C49 C50 . 1.380(4) ?
    C49 H49A . 0.9500 ?
    C50 C51 . 1.390(3) ?
    C50 H50A . 0.9500 ?
    C51 H51A . 0.9500 ?
    O1 C55 . 1.344(8) ?
    O1 C52 . 1.402(8) ?
    C52 C53 . 1.535(14) ?
    C52 H52A . 0.9900 ?
    C52 H52B . 0.9900 ?
    C53 C54 . 1.467(9) ?
    C53 H53A . 0.9900 ?
    C53 H53B . 0.9900 ?
    C54 C55 . 1.54(2) ?
    C54 H54A . 0.9900 ?
    C54 H54B . 0.9900 ?
    C55 H55A . 0.9900 ?
    C55 H55B . 0.9900 ?
    O1' C52' . 1.362(8) ?
    O1' C55' . 1.414(8) ?
    C52' C53' . 1.543(9) ?
    C52' H52C . 0.9900 ?
    C52' H52D . 0.9900 ?
    C53' C54' . 1.436(13) ?
    C53' H53C . 0.9900 ?
    C53' H53D . 0.9900 ?
    C54' C55' . 1.489(14) ?
    C54' H54C . 0.9900 ?
    C54' H54D . 0.9900 ?
    C55' H55C . 0.9900 ?
    C55' H55D . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 Ru1 Cl2 . . 102.65(6) ?
    C1 Ru1 Cl1 . . 99.62(6) ?
    Cl2 Ru1 Cl1 . . 157.71(2) ?
    C1 Ru1 P1 . . 93.64(6) ?
    Cl2 Ru1 P1 . . 89.908(18) ?
    Cl1 Ru1 P1 . . 89.691(17) ?
    C1 Ru1 P2 . . 99.33(6) ?
    Cl2 Ru1 P2 . . 89.461(18) ?
    Cl1 Ru1 P2 . . 85.934(17) ?
    P1 Ru1 P2 . . 166.829(18) ?
    C22 P1 C16 . . 104.79(10) ?
    C22 P1 C28 . . 102.25(9) ?
    C16 P1 C28 . . 106.53(10) ?
    C22 P1 Ru1 . . 115.80(7) ?
    C16 P1 Ru1 . . 105.53(7) ?
    C28 P1 Ru1 . . 120.65(6) ?
    C40 P2 C34 . . 100.49(9) ?
    C40 P2 C46 . . 104.10(9) ?
    C34 P2 C46 . . 106.40(9) ?
    C40 P2 Ru1 . . 121.25(7) ?
    C34 P2 Ru1 . . 106.92(7) ?
    C46 P2 Ru1 . . 115.83(7) ?
    C2 C1 C9 . . 104.83(16) ?
    C2 C1 Ru1 . . 124.67(14) ?
    C9 C1 Ru1 . . 130.29(15) ?
    C3 C2 C1 . . 110.91(17) ?
    C3 C2 H2A . . 124.5 ?
    C1 C2 H2A . . 124.5 ?
    C2 C3 C10 . . 125.34(18) ?
    C2 C3 C4 . . 108.29(18) ?
    C10 C3 C4 . . 126.32(17) ?
    C5 C4 C9 . . 120.9(2) ?
    C5 C4 C3 . . 131.2(2) ?
    C9 C4 C3 . . 107.73(16) ?
    C4 C5 C6 . . 118.4(2) ?
    C4 C5 H5A . . 120.8 ?
    C6 C5 H5A . . 120.8 ?
    C7 C6 C5 . . 120.8(2) ?
    C7 C6 H6A . . 119.6 ?
    C5 C6 H6A . . 119.6 ?
    C6 C7 C8 . . 121.1(2) ?
    C6 C7 H7A . . 119.4 ?
    C8 C7 H7A . . 119.4 ?
    C9 C8 C7 . . 118.3(2) ?
    C9 C8 H8A . . 120.8 ?
    C7 C8 H8A . . 120.8 ?
    C8 C9 C4 . . 120.43(18) ?
    C8 C9 C1 . . 131.43(19) ?
    C4 C9 C1 . . 107.96(17) ?
    C15 C10 C11 . . 118.4(2) ?
    C15 C10 C3 . . 120.6(2) ?
    C11 C10 C3 . . 121.0(2) ?
    C12 C11 C10 . . 120.7(3) ?
    C12 C11 H11A . . 119.7 ?
    C10 C11 H11A . . 119.7 ?
    C13 C12 C11 . . 120.1(3) ?
    C13 C12 H12A . . 120.0 ?
    C11 C12 H12A . . 120.0 ?
    C14 C13 C12 . . 119.9(3) ?
    C14 C13 H13A . . 120.0 ?
    C12 C13 H13A . . 120.0 ?
    C13 C14 C15 . . 120.5(3) ?
    C13 C14 H14A . . 119.8 ?
    C15 C14 H14A . . 119.8 ?
    C14 C15 C10 . . 120.5(2) ?
    C14 C15 H15A . . 119.8 ?
    C10 C15 H15A . . 119.8 ?
    C21 C16 C17 . . 118.8(2) ?
    C21 C16 P1 . . 124.34(18) ?
    C17 C16 P1 . . 116.82(18) ?
    C18 C17 C16 . . 120.5(3) ?
    C18 C17 H17A . . 119.8 ?
    C16 C17 H17A . . 119.8 ?
    C17 C18 C19 . . 120.1(3) ?
    C17 C18 H18A . . 120.0 ?
    C19 C18 H18A . . 120.0 ?
    C20 C19 C18 . . 119.9(3) ?
    C20 C19 H19A . . 120.0 ?
    C18 C19 H19A . . 120.0 ?
    C19 C20 C21 . . 120.2(3) ?
    C19 C20 H20A . . 119.9 ?
    C21 C20 H20A . . 119.9 ?
    C16 C21 C20 . . 120.6(3) ?
    C16 C21 H21A . . 119.7 ?
    C20 C21 H21A . . 119.7 ?
    C27 C22 C23 . . 118.9(2) ?
    C27 C22 P1 . . 119.02(16) ?
    C23 C22 P1 . . 122.00(18) ?
    C22 C23 C24 . . 119.9(3) ?
    C22 C23 H23A . . 120.0 ?
    C24 C23 H23A . . 120.0 ?
    C25 C24 C23 . . 120.6(3) ?
    C25 C24 H24A . . 119.7 ?
    C23 C24 H24A . . 119.7 ?
    C24 C25 C26 . . 119.9(2) ?
    C24 C25 H25A . . 120.1 ?
    C26 C25 H25A . . 120.1 ?
    C25 C26 C27 . . 120.4(3) ?
    C25 C26 H26A . . 119.8 ?
    C27 C26 H26A . . 119.8 ?
    C22 C27 C26 . . 120.2(2) ?
    C22 C27 H27A . . 119.9 ?
    C26 C27 H27A . . 119.9 ?
    C29 C28 C33 . . 118.46(19) ?
    C29 C28 P1 . . 120.43(15) ?
    C33 C28 P1 . . 120.87(15) ?
    C30 C29 C28 . . 120.9(2) ?
    C30 C29 H29A . . 119.5 ?
    C28 C29 H29A . . 119.5 ?
    C29 C30 C31 . . 120.0(2) ?
    C29 C30 H30A . . 120.0 ?
    C31 C30 H30A . . 120.0 ?
    C32 C31 C30 . . 119.5(2) ?
    C32 C31 H31A . . 120.2 ?
    C30 C31 H31A . . 120.2 ?
    C31 C32 C33 . . 120.6(2) ?
    C31 C32 H32A . . 119.7 ?
    C33 C32 H32A . . 119.7 ?
    C32 C33 C28 . . 120.5(2) ?
    C32 C33 H33A . . 119.7 ?
    C28 C33 H33A . . 119.7 ?
    C35 C34 C39 . . 118.75(19) ?
    C35 C34 P2 . . 119.57(16) ?
    C39 C34 P2 . . 121.62(16) ?
    C36 C35 C34 . . 120.4(2) ?
    C36 C35 H35A . . 119.8 ?
    C34 C35 H35A . . 119.8 ?
    C37 C36 C35 . . 120.2(2) ?
    C37 C36 H36A . . 119.9 ?
    C35 C36 H36A . . 119.9 ?
    C38 C37 C36 . . 120.0(2) ?
    C38 C37 H37A . . 120.0 ?
    C36 C37 H37A . . 120.0 ?
    C37 C38 C39 . . 120.3(2) ?
    C37 C38 H38A . . 119.8 ?
    C39 C38 H38A . . 119.8 ?
    C38 C39 C34 . . 120.3(2) ?
    C38 C39 H39A . . 119.9 ?
    C34 C39 H39A . . 119.9 ?
    C45 C40 C41 . . 118.98(19) ?
    C45 C40 P2 . . 122.07(16) ?
    C41 C40 P2 . . 118.92(15) ?
    C42 C41 C40 . . 120.3(2) ?
    C42 C41 H41A . . 119.8 ?
    C40 C41 H41A . . 119.8 ?
    C43 C42 C41 . . 120.3(2) ?
    C43 C42 H42A . . 119.9 ?
    C41 C42 H42A . . 119.9 ?
    C44 C43 C42 . . 119.8(2) ?
    C44 C43 H43A . . 120.1 ?
    C42 C43 H43A . . 120.1 ?
    C43 C44 C45 . . 120.5(2) ?
    C43 C44 H44A . . 119.7 ?
    C45 C44 H44A . . 119.7 ?
    C40 C45 C44 . . 120.1(2) ?
    C40 C45 H45A . . 119.9 ?
    C44 C45 H45A . . 119.9 ?
    C47 C46 C51 . . 119.14(19) ?
    C47 C46 P2 . . 122.31(16) ?
    C51 C46 P2 . . 118.54(15) ?
    C46 C47 C48 . . 119.9(2) ?
    C46 C47 H47A . . 120.1 ?
    C48 C47 H47A . . 120.1 ?
    C49 C48 C47 . . 120.6(2) ?
    C49 C48 H48A . . 119.7 ?
    C47 C48 H48A . . 119.7 ?
    C48 C49 C50 . . 119.8(2) ?
    C48 C49 H49A . . 120.1 ?
    C50 C49 H49A . . 120.1 ?
    C49 C50 C51 . . 120.1(2) ?
    C49 C50 H50A . . 119.9 ?
    C51 C50 H50A . . 119.9 ?
    C50 C51 C46 . . 120.4(2) ?
    C50 C51 H51A . . 119.8 ?
    C46 C51 H51A . . 119.8 ?
    C55 O1 C52 . . 105.0(8) ?
    O1 C52 C53 . . 111.0(7) ?
    O1 C52 H52A . . 109.4 ?
    C53 C52 H52A . . 109.4 ?
    O1 C52 H52B . . 109.4 ?
    C53 C52 H52B . . 109.4 ?
    H52A C52 H52B . . 108.0 ?
    C54 C53 C52 . . 106.8(11) ?
    C54 C53 H53A . . 110.4 ?
    C52 C53 H53A . . 110.4 ?
    C54 C53 H53B . . 110.4 ?
    C52 C53 H53B . . 110.4 ?
    H53A C53 H53B . . 108.6 ?
    C53 C54 C55 . . 99.9(11) ?
    C53 C54 H54A . . 111.8 ?
    C55 C54 H54A . . 111.8 ?
    C53 C54 H54B . . 111.8 ?
    C55 C54 H54B . . 111.8 ?
    H54A C54 H54B . . 109.5 ?
    O1 C55 C54 . . 117.1(10) ?
    O1 C55 H55A . . 108.0 ?
    C54 C55 H55A . . 108.0 ?
    O1 C55 H55B . . 108.0 ?
    C54 C55 H55B . . 108.0 ?
    H55A C55 H55B . . 107.3 ?
    C52' O1' C55' . . 111.5(8) ?
    O1' C52' C53' . . 107.4(9) ?
    O1' C52' H52C . . 110.2 ?
    C53' C52' H52C . . 110.2 ?
    O1' C52' H52D . . 110.2 ?
    C53' C52' H52D . . 110.2 ?
    H52C C52' H52D . . 108.5 ?
    C54' C53' C52' . . 102.8(8) ?
    C54' C53' H53C . . 111.2 ?
    C52' C53' H53C . . 111.2 ?
    C54' C53' H53D . . 111.2 ?
    C52' C53' H53D . . 111.2 ?
    H53C C53' H53D . . 109.1 ?
    C53' C54' C55' . . 110.0(7) ?
    C53' C54' H54C . . 109.7 ?
    C55' C54' H54C . . 109.7 ?
    C53' C54' H54D . . 109.7 ?
    C55' C54' H54D . . 109.7 ?
    H54C C54' H54D . . 108.2 ?
    O1' C55' C54' . . 104.7(8) ?
    O1' C55' H55C . . 110.8 ?
    C54' C55' H55C . . 110.8 ?
    O1' C55' H55D . . 110.8 ?
    C54' C55' H55D . . 110.8 ?
    H55C C55' H55D . . 108.9 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 Ru1 P1 C22 . . . . -74.82(10) ?
    Cl2 Ru1 P1 C22 . . . . 27.84(8) ?
    Cl1 Ru1 P1 C22 . . . . -174.44(8) ?
    P2 Ru1 P1 C22 . . . . 115.08(10) ?
    C1 Ru1 P1 C16 . . . . 169.79(9) ?
    Cl2 Ru1 P1 C16 . . . . -87.55(8) ?
    Cl1 Ru1 P1 C16 . . . . 70.17(8) ?
    P2 Ru1 P1 C16 . . . . -0.30(11) ?
    C1 Ru1 P1 C28 . . . . 49.26(9) ?
    Cl2 Ru1 P1 C28 . . . . 151.93(8) ?
    Cl1 Ru1 P1 C28 . . . . -50.36(8) ?
    P2 Ru1 P1 C28 . . . . -120.83(10) ?
    C1 Ru1 P2 C40 . . . . 70.80(10) ?
    Cl2 Ru1 P2 C40 . . . . -31.93(8) ?
    Cl1 Ru1 P2 C40 . . . . 169.90(8) ?
    P1 Ru1 P2 C40 . . . . -119.22(10) ?
    C1 Ru1 P2 C34 . . . . -175.18(9) ?
    Cl2 Ru1 P2 C34 . . . . 82.09(7) ?
    Cl1 Ru1 P2 C34 . . . . -76.08(7) ?
    P1 Ru1 P2 C34 . . . . -5.20(10) ?
    C1 Ru1 P2 C46 . . . . -56.81(9) ?
    Cl2 Ru1 P2 C46 . . . . -159.54(7) ?
    Cl1 Ru1 P2 C46 . . . . 42.29(7) ?
    P1 Ru1 P2 C46 . . . . 113.17(10) ?
    Cl2 Ru1 C1 C2 . . . . -144.70(15) ?
    Cl1 Ru1 C1 C2 . . . . 36.33(16) ?
    P1 Ru1 C1 C2 . . . . -53.98(15) ?
    P2 Ru1 C1 C2 . . . . 123.74(15) ?
    Cl2 Ru1 C1 C9 . . . . 41.46(17) ?
    Cl1 Ru1 C1 C9 . . . . -137.51(16) ?
    P1 Ru1 C1 C9 . . . . 132.19(16) ?
    P2 Ru1 C1 C9 . . . . -50.09(17) ?
    C9 C1 C2 C3 . . . . 5.2(2) ?
    Ru1 C1 C2 C3 . . . . -169.96(14) ?
    C1 C2 C3 C10 . . . . 172.22(19) ?
    C1 C2 C3 C4 . . . . -5.4(2) ?
    C2 C3 C4 C5 . . . . -171.0(2) ?
    C10 C3 C4 C5 . . . . 11.3(4) ?
    C2 C3 C4 C9 . . . . 3.5(2) ?
    C10 C3 C4 C9 . . . . -174.12(19) ?
    C9 C4 C5 C6 . . . . 1.4(3) ?
    C3 C4 C5 C6 . . . . 175.3(2) ?
    C4 C5 C6 C7 . . . . -0.4(4) ?
    C5 C6 C7 C8 . . . . -1.2(4) ?
    C6 C7 C8 C9 . . . . 1.8(3) ?
    C7 C8 C9 C4 . . . . -0.8(3) ?
    C7 C8 C9 C1 . . . . -175.4(2) ?
    C5 C4 C9 C8 . . . . -0.7(3) ?
    C3 C4 C9 C8 . . . . -175.93(18) ?
    C5 C4 C9 C1 . . . . 174.97(19) ?
    C3 C4 C9 C1 . . . . -0.2(2) ?
    C2 C1 C9 C8 . . . . 172.2(2) ?
    Ru1 C1 C9 C8 . . . . -13.0(3) ?
    C2 C1 C9 C4 . . . . -2.8(2) ?
    Ru1 C1 C9 C4 . . . . 171.94(14) ?
    C2 C3 C10 C15 . . . . 45.9(3) ?
    C4 C3 C10 C15 . . . . -136.9(2) ?
    C2 C3 C10 C11 . . . . -130.8(2) ?
    C4 C3 C10 C11 . . . . 46.5(3) ?
    C15 C10 C11 C12 . . . . -0.5(4) ?
    C3 C10 C11 C12 . . . . 176.3(2) ?
    C10 C11 C12 C13 . . . . 1.2(4) ?
    C11 C12 C13 C14 . . . . -1.2(4) ?
    C12 C13 C14 C15 . . . . 0.4(4) ?
    C13 C14 C15 C10 . . . . 0.4(4) ?
    C11 C10 C15 C14 . . . . -0.4(3) ?
    C3 C10 C15 C14 . . . . -177.1(2) ?
    C22 P1 C16 C21 . . . . 112.0(2) ?
    C28 P1 C16 C21 . . . . 4.1(2) ?
    Ru1 P1 C16 C21 . . . . -125.32(19) ?
    C22 P1 C16 C17 . . . . -71.0(2) ?
    C28 P1 C16 C17 . . . . -178.87(18) ?
    Ru1 P1 C16 C17 . . . . 51.76(19) ?
    C21 C16 C17 C18 . . . . 0.9(4) ?
    P1 C16 C17 C18 . . . . -176.3(2) ?
    C16 C17 C18 C19 . . . . -0.1(4) ?
    C17 C18 C19 C20 . . . . -1.0(5) ?
    C18 C19 C20 C21 . . . . 1.3(4) ?
    C17 C16 C21 C20 . . . . -0.6(4) ?
    P1 C16 C21 C20 . . . . 176.4(2) ?
    C19 C20 C21 C16 . . . . -0.5(4) ?
    C16 P1 C22 C27 . . . . 158.88(19) ?
    C28 P1 C22 C27 . . . . -90.12(19) ?
    Ru1 P1 C22 C27 . . . . 43.1(2) ?
    C16 P1 C22 C23 . . . . -24.7(2) ?
    C28 P1 C22 C23 . . . . 86.3(2) ?
    Ru1 P1 C22 C23 . . . . -140.47(17) ?
    C27 C22 C23 C24 . . . . 0.6(4) ?
    P1 C22 C23 C24 . . . . -175.90(19) ?
    C22 C23 C24 C25 . . . . 1.2(4) ?
    C23 C24 C25 C26 . . . . -1.5(4) ?
    C24 C25 C26 C27 . . . . 0.0(4) ?
    C23 C22 C27 C26 . . . . -2.0(4) ?
    P1 C22 C27 C26 . . . . 174.5(2) ?
    C25 C26 C27 C22 . . . . 1.8(4) ?
    C22 P1 C28 C29 . . . . 11.09(19) ?
    C16 P1 C28 C29 . . . . 120.79(17) ?
    Ru1 P1 C28 C29 . . . . -119.18(16) ?
    C22 P1 C28 C33 . . . . -174.59(16) ?
    C16 P1 C28 C33 . . . . -64.90(18) ?
    Ru1 P1 C28 C33 . . . . 55.14(18) ?
    C33 C28 C29 C30 . . . . -1.6(3) ?
    P1 C28 C29 C30 . . . . 172.83(18) ?
    C28 C29 C30 C31 . . . . -0.2(4) ?
    C29 C30 C31 C32 . . . . 1.6(4) ?
    C30 C31 C32 C33 . . . . -1.2(3) ?
    C31 C32 C33 C28 . . . . -0.7(3) ?
    C29 C28 C33 C32 . . . . 2.1(3) ?
    P1 C28 C33 C32 . . . . -172.32(16) ?
    C40 P2 C34 C35 . . . . 137.09(17) ?
    C46 P2 C34 C35 . . . . -114.69(17) ?
    Ru1 P2 C34 C35 . . . . 9.67(18) ?
    C40 P2 C34 C39 . . . . -40.11(19) ?
    C46 P2 C34 C39 . . . . 68.11(19) ?
    Ru1 P2 C34 C39 . . . . -167.54(16) ?
    C39 C34 C35 C36 . . . . -1.1(3) ?
    P2 C34 C35 C36 . . . . -178.34(18) ?
    C34 C35 C36 C37 . . . . -1.3(4) ?
    C35 C36 C37 C38 . . . . 1.7(4) ?
    C36 C37 C38 C39 . . . . 0.3(4) ?
    C37 C38 C39 C34 . . . . -2.7(4) ?
    C35 C34 C39 C38 . . . . 3.0(3) ?
    P2 C34 C39 C38 . . . . -179.75(18) ?
    C34 P2 C40 C45 . . . . 131.75(18) ?
    C46 P2 C40 C45 . . . . 21.7(2) ?
    Ru1 P2 C40 C45 . . . . -110.96(17) ?
    C34 P2 C40 C41 . . . . -50.32(18) ?
    C46 P2 C40 C41 . . . . -160.35(17) ?
    Ru1 P2 C40 C41 . . . . 66.97(18) ?
    C45 C40 C41 C42 . . . . -0.1(3) ?
    P2 C40 C41 C42 . . . . -178.08(18) ?
    C40 C41 C42 C43 . . . . 0.5(4) ?
    C41 C42 C43 C44 . . . . -0.8(4) ?
    C42 C43 C44 C45 . . . . 0.8(4) ?
    C41 C40 C45 C44 . . . . 0.0(3) ?
    P2 C40 C45 C44 . . . . 177.98(19) ?
    C43 C44 C45 C40 . . . . -0.4(4) ?
    C40 P2 C46 C47 . . . . 74.32(19) ?
    C34 P2 C46 C47 . . . . -31.3(2) ?
    Ru1 P2 C46 C47 . . . . -149.97(16) ?
    C40 P2 C46 C51 . . . . -105.03(17) ?
    C34 P2 C46 C51 . . . . 149.34(16) ?
    Ru1 P2 C46 C51 . . . . 30.68(18) ?
    C51 C46 C47 C48 . . . . 0.3(3) ?
    P2 C46 C47 C48 . . . . -179.06(18) ?
    C46 C47 C48 C49 . . . . 0.2(4) ?
    C47 C48 C49 C50 . . . . -0.2(4) ?
    C48 C49 C50 C51 . . . . -0.3(4) ?
    C49 C50 C51 C46 . . . . 0.7(3) ?
    C47 C46 C51 C50 . . . . -0.7(3) ?
    P2 C46 C51 C50 . . . . 178.67(17) ?
    C55 O1 C52 C53 . . . . -1.5(14) ?
    O1 C52 C53 C54 . . . . 4.5(16) ?
    C52 C53 C54 C55 . . . . -4.9(16) ?
    C52 O1 C55 C54 . . . . -2.0(17) ?
    C53 C54 C55 O1 . . . . 5(2) ?
    C55' O1' C52' C53' . . . . -20.0(16) ?
    O1' C52' C53' C54' . . . . 15.0(15) ?
    C52' C53' C54' C55' . . . . -5.1(14) ?
    C52' O1' C55' C54' . . . . 16.4(14) ?
    C53' C54' C55' O1' . . . . -5.9(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C2 H2A C28 . . 1_555 0.95 2.59 3.271(3) 128 yes
    C2 H2A C33 . . 1_555 0.95 2.63 3.522(3) 156 yes
    C51 H51A C1 . . 1_555 0.95 2.59 3.448(3) 150 yes
    C8 H8A Cl2 . . 1_555 0.95 2.80 3.497(2) 131 yes
    C17 H17A Cl2 . . 1_555 0.95 2.80 3.640(3) 148 yes
    C33 H33A Cl1 . . 1_555 0.95 2.66 3.359(2) 131 yes
    C48 H48A Cl2 . . 4_565 0.95 2.83 3.699(2) 153 yes
    C25 H25A Cg1 . . 4_566 0.95 2.88 3.727(3) 149 yes
    C30 H30A Cg2 . . 2_555 0.95 2.98 3.751(3) 139 yes
_iucr_refine_instructions_details
;
TITL km in P2(1)/c
CELL 0.71073  17.0955  13.6504  21.6791  90.000  94.229  90.000
ZERR    4.00   0.0006   0.0005   0.0008   0.000   0.001   0.000
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H P CL RU O
UNIT 236 224 8 8 4 8
TEMP -105
OMIT -2 62.2
OMIT 1 0 0
OMIT 19 6 10
L.S. 8
BOND $H
DFIX 1.44 0.01 O1 C52
DFIX 1.44 0.01 O1 C55
DFIX 1.44 0.01 O1' C52'
DFIX 1.44 0.01 O1' C55'
DFIX 1.51 0.01 C53 C54
DFIX 1.51 0.01 C52' C53'
FMAP 2
PLAN 20
CONF
ACTA
WGHT    0.040000    3.600000
FVAR       2.41474   0.50454
RU1   5    0.244613    0.311904    0.096522    11.00000    0.02045    0.02627 =
         0.01508    0.00112    0.00099   -0.00202
CL1   4    0.151454    0.287432    0.011827    11.00000    0.02397    0.04459 =
         0.02050   -0.00513   -0.00092   -0.00430
CL2   4    0.334969    0.269782    0.179208    11.00000    0.02924    0.05246 =
         0.02106    0.00801   -0.00122    0.00474
P1    3    0.141429    0.310301    0.164891    11.00000    0.02291    0.02920 =
         0.01673    0.00171    0.00305   -0.00177
P2    3    0.341937    0.274066    0.025245    11.00000    0.02058    0.02807 =
         0.01789    0.00056    0.00179   -0.00151
C1    1    0.250896    0.447705    0.095390    11.00000    0.02708    0.02858 =
         0.01659   -0.00061    0.00078   -0.00475
C2    1    0.184572    0.513305    0.079836    11.00000    0.02529    0.02839 =
         0.02641   -0.00034    0.00088   -0.00510
AFIX  43
H2A   2    0.131294    0.493084    0.075098    11.00000   -1.20000
AFIX   0
C3    1    0.209520    0.607201    0.073072    11.00000    0.02747    0.02793 =
         0.02624   -0.00013    0.00279   -0.00596
C4    1    0.295171    0.610613    0.090058    11.00000    0.02886    0.03138 =
         0.02573   -0.00011    0.00135   -0.00756
C5    1    0.346215    0.688804    0.098332    11.00000    0.03804    0.03515 =
         0.04139    0.00082   -0.00079   -0.01183
AFIX  43
H5A   2    0.328789    0.753916    0.090134    11.00000   -1.20000
AFIX   0
C6    1    0.424377    0.669719    0.119127    11.00000    0.03646    0.04900 =
         0.04747   -0.00239   -0.00140   -0.02169
AFIX  43
H6A   2    0.460401    0.722508    0.124809    11.00000   -1.20000
AFIX   0
C7    1    0.449636    0.575017    0.131456    11.00000    0.02767    0.05158 =
         0.04125   -0.00058   -0.00354   -0.01173
AFIX  43
H7A   2    0.503049    0.563605    0.144770    11.00000   -1.20000
AFIX   0
C8    1    0.397707    0.495467    0.124635    11.00000    0.02802    0.03932 =
         0.02742   -0.00257   -0.00083   -0.00447
AFIX  43
H8A   2    0.414980    0.430734    0.134266    11.00000   -1.20000
AFIX   0
C9    1    0.320641    0.513712    0.103509    11.00000    0.02609    0.03154 =
         0.02056   -0.00091    0.00139   -0.00685
C10   1    0.160094    0.689424    0.050318    11.00000    0.03333    0.02617 =
         0.03299   -0.00272   -0.00458   -0.00688
C11   1    0.183592    0.751019    0.003823    11.00000    0.04254    0.04015 =
         0.04876    0.01191   -0.00744   -0.01112
AFIX  43
H11A  2    0.233620    0.742158   -0.011741    11.00000   -1.20000
AFIX   0
C12   1    0.134482    0.825386   -0.020029    11.00000    0.06606    0.04115 =
         0.06311    0.01811   -0.02255   -0.01156
AFIX  43
H12A  2    0.150658    0.866100   -0.052273    11.00000   -1.20000
AFIX   0
C13   1    0.062401    0.839993    0.003102    11.00000    0.06041    0.03778 =
         0.06525   -0.00141   -0.02908    0.00556
AFIX  43
H13A  2    0.029330    0.891528   -0.012639    11.00000   -1.20000
AFIX   0
C14   1    0.038436    0.779864    0.048992    11.00000    0.03936    0.04967 =
         0.05877   -0.01815   -0.01408    0.00775
AFIX  43
H14A  2   -0.011384    0.789831    0.064692    11.00000   -1.20000
AFIX   0
C15   1    0.086591    0.704616    0.072563    11.00000    0.03525    0.03862 =
         0.04034   -0.00665   -0.00273   -0.00105
AFIX  43
H15A  2    0.069296    0.663236    0.104060    11.00000   -1.20000
AFIX   0
C16   1    0.106852    0.183910    0.165483    11.00000    0.03835    0.02964 =
         0.02330    0.00263    0.00852   -0.00406
C17   1    0.163594    0.111288    0.177580    11.00000    0.05171    0.03650 =
         0.05665    0.01101    0.01910    0.00373
AFIX  43
H17A  2    0.216734    0.129350    0.187343    11.00000   -1.20000
AFIX   0
C18   1    0.142811    0.012976    0.175423    11.00000    0.08356    0.03367 =
         0.07352    0.01021    0.02888    0.00747
AFIX  43
H18A  2    0.181707   -0.035952    0.183644    11.00000   -1.20000
AFIX   0
C19   1    0.065253   -0.013917    0.161265    11.00000    0.11171    0.03278 =
         0.04254    0.00014    0.00965   -0.01617
AFIX  43
H19A  2    0.051206   -0.081232    0.159127    11.00000   -1.20000
AFIX   0
C20   1    0.008836    0.056891    0.150350    11.00000    0.07498    0.04896 =
         0.04747    0.01024   -0.01464   -0.02889
AFIX  43
H20A  2   -0.044406    0.038495    0.141515    11.00000   -1.20000
AFIX   0
C21   1    0.029579    0.155923    0.152211    11.00000    0.04685    0.04035 =
         0.04197    0.00988   -0.00695   -0.01259
AFIX  43
H21A  2   -0.009684    0.204490    0.144301    11.00000   -1.20000
AFIX   0
C22   1    0.170144    0.338178    0.245572    11.00000    0.02886    0.04139 =
         0.01782    0.00118    0.00204    0.00660
C23   1    0.138408    0.288524    0.294022    11.00000    0.04923    0.05455 =
         0.02509    0.00736    0.01033    0.00798
AFIX  43
H23A  2    0.103176    0.235587    0.285524    11.00000   -1.20000
AFIX   0
C24   1    0.158435    0.316645    0.355107    11.00000    0.06813    0.08106 =
         0.02001    0.00968    0.00893    0.02683
AFIX  43
H24A  2    0.137481    0.281789    0.388050    11.00000   -1.20000
AFIX   0
C25   1    0.207885    0.393819    0.367909    11.00000    0.05665    0.09428 =
         0.02204   -0.01396   -0.00770    0.02813
AFIX  43
H25A  2    0.220197    0.413455    0.409536    11.00000   -1.20000
AFIX   0
C26   1    0.239760    0.442955    0.320488    11.00000    0.05282    0.08352 =
         0.03503   -0.02144   -0.01194    0.00056
AFIX  43
H26A  2    0.274152    0.496583    0.329457    11.00000   -1.20000
AFIX   0
C27   1    0.221955    0.414613    0.259240    11.00000    0.04144    0.05750 =
         0.02741   -0.00788    0.00064   -0.00755
AFIX  43
H27A  2    0.245406    0.447794    0.226785    11.00000   -1.20000
AFIX   0
C28   1    0.054268    0.387380    0.149532    11.00000    0.02290    0.02907 =
         0.02238    0.00286    0.00409   -0.00180
C29   1    0.035378    0.459040    0.191926    11.00000    0.03546    0.04004 =
         0.02588   -0.00401    0.00097    0.00443
AFIX  43
H29A  2    0.064392    0.462804    0.230951    11.00000   -1.20000
AFIX   0
C30   1   -0.025348    0.525000    0.177800    11.00000    0.04161    0.04309 =
         0.04122   -0.00594    0.00477    0.00993
AFIX  43
H30A  2   -0.037674    0.573226    0.207154    11.00000   -1.20000
AFIX   0
C31   1   -0.068051    0.520362    0.120675    11.00000    0.02851    0.04307 =
         0.04381    0.00401    0.00085    0.00572
AFIX  43
H31A  2   -0.108662    0.566352    0.110456    11.00000   -1.20000
AFIX   0
C32   1   -0.050872    0.448107    0.078792    11.00000    0.02683    0.04353 =
         0.03470    0.00445   -0.00546   -0.00360
AFIX  43
H32A  2   -0.080545    0.443987    0.040067    11.00000   -1.20000
AFIX   0
C33   1    0.009335    0.381720    0.092969    11.00000    0.02521    0.03716 =
         0.02647    0.00013   -0.00001   -0.00384
AFIX  43
H33A  2    0.020120    0.332086    0.064073    11.00000   -1.20000
AFIX   0
C34   1    0.339806    0.141037    0.013864    11.00000    0.02661    0.02761 =
         0.02457   -0.00098   -0.00104   -0.00180
C35   1    0.279910    0.085983    0.037077    11.00000    0.03611    0.03606 =
         0.02751    0.00129    0.00426   -0.00525
AFIX  43
H35A  2    0.239855    0.117865    0.057662    11.00000   -1.20000
AFIX   0
C36   1    0.278402   -0.015397    0.030295    11.00000    0.05222    0.03485 =
         0.04259    0.00479    0.00762   -0.01093
AFIX  43
H36A  2    0.237971   -0.052538    0.046980    11.00000   -1.20000
AFIX   0
C37   1    0.335647   -0.062227   -0.000689    11.00000    0.06109    0.02699 =
         0.05194   -0.00030    0.00222   -0.00239
AFIX  43
H37A  2    0.333721   -0.131247   -0.006212    11.00000   -1.20000
AFIX   0
C38   1    0.395554   -0.008618   -0.023571    11.00000    0.04367    0.03509 =
         0.04541   -0.00609    0.00523    0.00707
AFIX  43
H38A  2    0.434653   -0.040868   -0.045014    11.00000   -1.20000
AFIX   0
C39   1    0.398937    0.092240   -0.015393    11.00000    0.03012    0.03437 =
         0.03764   -0.00172    0.00317    0.00056
AFIX  43
H39A  2    0.441544    0.128304   -0.029705    11.00000   -1.20000
AFIX   0
C40   1    0.446318    0.292860    0.046189    11.00000    0.01997    0.03284 =
         0.02488   -0.00265    0.00193   -0.00171
C41   1    0.483449    0.234863    0.092599    11.00000    0.02832    0.03642 =
         0.03119    0.00202   -0.00126   -0.00010
AFIX  43
H41A  2    0.454730    0.185265    0.111782    11.00000   -1.20000
AFIX   0
C42   1    0.562031    0.249278    0.110838    11.00000    0.03003    0.04869 =
         0.04177   -0.00071   -0.00829    0.00465
AFIX  43
H42A  2    0.587019    0.209195    0.142242    11.00000   -1.20000
AFIX   0
C43   1    0.604226    0.321774    0.083511    11.00000    0.02171    0.05916 =
         0.05249   -0.00205   -0.00461   -0.00392
AFIX  43
H43A  2    0.657893    0.332065    0.096481    11.00000   -1.20000
AFIX   0
C44   1    0.568220    0.378886    0.037512    11.00000    0.02723    0.05664 =
         0.04903    0.00542    0.00454   -0.01212
AFIX  43
H44A  2    0.597402    0.428105    0.018397    11.00000   -1.20000
AFIX   0
C45   1    0.489344    0.365168    0.018721    11.00000    0.02689    0.04317 =
         0.03346    0.00593    0.00226   -0.00553
AFIX  43
H45A  2    0.464871    0.405259   -0.012912    11.00000   -1.20000
AFIX   0
C46   1    0.326235    0.329102   -0.052006    11.00000    0.02190    0.03526 =
         0.01957    0.00191    0.00020   -0.00504
C47   1    0.351513    0.284310   -0.104611    11.00000    0.04256    0.04086 =
         0.02286   -0.00119    0.00507   -0.00327
AFIX  43
H47A  2    0.377235    0.222630   -0.101459    11.00000   -1.20000
AFIX   0
C48   1    0.339044    0.330065   -0.161967    11.00000    0.05616    0.06344 =
         0.01938   -0.00194    0.00619   -0.01071
AFIX  43
H48A  2    0.356262    0.299211   -0.197838    11.00000   -1.20000
AFIX   0
C49   1    0.301990    0.419602   -0.167124    11.00000    0.04471    0.06471 =
         0.02309    0.01227   -0.00375   -0.01292
AFIX  43
H49A  2    0.293838    0.450396   -0.206369    11.00000   -1.20000
AFIX   0
C50   1    0.276734    0.464454   -0.115089    11.00000    0.03594    0.04847 =
         0.03375    0.01208   -0.00458   -0.00260
AFIX  43
H50A  2    0.251351    0.526331   -0.118515    11.00000   -1.20000
AFIX   0
C51   1    0.288375    0.419242   -0.057673    11.00000    0.03134    0.03829 =
         0.02518    0.00371    0.00089    0.00018
AFIX  43
H51A  2    0.270365    0.450092   -0.022082    11.00000   -1.20000
AFIX   0
PART 1
O1    6    0.241860    0.825686    0.292086    21.00000    0.13360    0.16561 =
         0.18050   -0.12863   -0.05571    0.02536
C52   1    0.162324    0.807593    0.299415    21.00000    0.07414
AFIX  23
H52A  2    0.131010    0.865760    0.285864    21.00000   -1.20000
H52B  2    0.154884    0.796093    0.343689    21.00000   -1.20000
AFIX   0
C53   1    0.133182    0.718077    0.261534    21.00000    0.11918
AFIX  23
H53A  2    0.109966    0.669222    0.288570    21.00000   -1.20000
H53B  2    0.092799    0.737841    0.228822    21.00000   -1.20000
AFIX   0
C54   1    0.201647    0.676550    0.233912    21.00000    0.16362
AFIX  23
H54A  2    0.193502    0.672528    0.188295    21.00000   -1.20000
H54B  2    0.215370    0.610962    0.250941    21.00000   -1.20000
AFIX   0
C55   1    0.263973    0.753992    0.254601    21.00000    0.12042
AFIX  23
H55A  2    0.309262    0.719560    0.275857    21.00000   -1.20000
H55B  2    0.282611    0.784845    0.217044    21.00000   -1.20000
AFIX   0
PART 2
O1'   6    0.248732    0.725814    0.321750   -21.00000    0.11220    0.26743 =
         0.06634    0.04470   -0.05258   -0.07536
C52'  1    0.170361    0.742072    0.323793   -21.00000    0.13029
AFIX  23
H52C  2    0.161169    0.798249    0.351222   -21.00000   -1.20000
H52D  2    0.144515    0.683527    0.339990   -21.00000   -1.20000
AFIX   0
C53'  1    0.136908    0.764238    0.257184   -21.00000    0.10053
AFIX  23
H53C  2    0.087926    0.727175    0.246788   -21.00000   -1.20000
H53D  2    0.126390    0.835087    0.251384   -21.00000   -1.20000
AFIX   0
C54'  1    0.198610    0.732152    0.220487   -21.00000    0.07233
AFIX  23
H54C  2    0.213487    0.786097    0.193160   -21.00000   -1.20000
H54D  2    0.179986    0.676429    0.194109   -21.00000   -1.20000
AFIX   0
C55'  1    0.268090    0.701496    0.261353   -21.00000    0.10022
AFIX  23
H55C  2    0.277448    0.630230    0.257698   -21.00000   -1.20000
H55D  2    0.315663    0.737118    0.250606   -21.00000   -1.20000
PART 0
HKLF 4
REM  km in P2(1)/c
REM R1 =  0.0417 for  12401 Fo > 4sig(Fo)  and  0.0562 for all  15416 data
REM    556 parameters refined using      6 restraints
END
WGHT      0.0359      2.7626
REM Highest difference peak  0.738,  deepest hole -0.393,  1-sigma level  0.075
Q1    1   0.2222  0.7798  0.2344  11.00000  0.05    0.74
Q2    1   0.1713  0.6639  0.2517  11.00000  0.05    0.64
Q3    1   0.2702  0.7452  0.2739  11.00000  0.05    0.63
Q4    1   0.2463  0.3822  0.0941  11.00000  0.05    0.60
Q5    1   0.3434  0.3438  0.1787  11.00000  0.05    0.55
Q6    1   0.3103  0.5689  0.1000  11.00000  0.05    0.54
Q7    1   0.2014  0.6853  0.3173  11.00000  0.05    0.50
Q8    1   0.2683  0.3656  0.1054  11.00000  0.05    0.50
Q9    1   0.1467  0.3463  0.0157  11.00000  0.05    0.49
Q10   1   0.2169  0.8199  0.2709  11.00000  0.05    0.49
Q11   1   0.1936  0.8328  0.2783  11.00000  0.05    0.49
Q12   1   0.1936  0.7058  0.2219  11.00000  0.05    0.48
Q13   1   0.1709  0.7852  0.3188  11.00000  0.05    0.46
Q14   1   0.2091  0.7701  0.3326  11.00000  0.05    0.45
Q15   1   0.2357  0.6857  0.2996  11.00000  0.05    0.44
Q16   1   0.2915  0.4796  0.0952  11.00000  0.05    0.43
Q17   1   0.2812  0.2705  0.1038  11.00000  0.05    0.42
Q18   1   0.2032  0.2864  0.0944  11.00000  0.05    0.42
Q19   1   0.2909  0.3593 -0.0600  11.00000  0.05    0.42
Q20   1   0.2578  0.2550  0.1033  11.00000  0.05    0.41
;