##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-11-30
_journal_date_accepted     2007-12-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      1
_journal_page_first     m184
_journal_page_last     m184
_journal_paper_category     QM
_journal_coeditor_code     CI2537
_publ_contact_author_name     'LeGrande M. Slaughter'
_publ_contact_author_address
;
Department of Chemistry
Oklahoma State University
Stillwater, OK 74078
USA
;
_publ_contact_author_email     lms@chem.okstate.edu
_publ_contact_author_fax     '(405) 744-6007'
_publ_contact_author_phone     '(405) 744-5941'
_publ_section_title
;\
cis--cis--trans-Bis(acetonitrile-κN)\
dichloridobis(triphenylphosphine-κP)ruthenium(II) acetonitrile
disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Al-Far, Ahmad M.'
;
Department of Chemistry
Oklahoma State University
Stillwater, OK 74078
USA
;
    'Slaughter, LeGrande M.'
;
Department of Chemistry
Oklahoma State University
Stillwater, OK 74078
USA
;
data_I
_chemical_name_systematic
;
cis--cis--trans-Bis(acetonitrile-
\kN)dichloridobis(triphenylphosphine-\kP)ruthenium(II) acetonitrile disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C40 H36 Cl2 N2 P2 Ru, 2(C2 H3 N)'
_chemical_formula_sum     'C44 H42 Cl2 N4 P2 Ru'
_chemical_formula_structural
;
Cl2 (C2 H3 N)2 (C18 H15 P)2 Ru, 2(C2 H3 N)
;
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Ru Cl2 (C2 H3 N)2 (C18 H15 P)2], 2C2 H3 N'
_chemical_formula_weight     860.73
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     9.0622(9)
_cell_length_b     18.0167(18)
_cell_length_c     25.628(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4184.3(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7584
_cell_measurement_theta_min     2.64
_cell_measurement_theta_max     29.01
_cell_measurement_temperature     170(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.366
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1768
_exptl_absorpt_coefficient_mu     0.614
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min     0.7912
_exptl_absorpt_correction_T_max     0.8870
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     170(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     0.75
_diffrn_reflns_number     25910
_diffrn_reflns_av_R_equivalents     0.0421
_diffrn_reflns_av_sigmaI/netI     0.0567
_diffrn_reflns_theta_min     1.95
_diffrn_reflns_theta_max     29.03
_diffrn_reflns_theta_full     29.03
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     34
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     10568
_reflns_number_gt     9200
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0459
_refine_ls_R_factor_gt     0.0352
_refine_ls_wR_factor_gt     0.0680
_refine_ls_wR_factor_ref     0.0721
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_restrained_S_all     1.022
_refine_ls_number_reflns     10568
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0197P)²+1.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.382
_refine_diff_density_min     -0.300
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 4387 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.02(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    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'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'SAINT (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2000)'
_computing_publication_material     'SHELXTL (Sheldrick, 2000)'
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_disorder_assembly
    _atom_site_disorder_group
    Ru Ru1 0.98665(2) 0.525404(10) 0.202447(8) 0.01835(5) Uani d . 1 . .
    N N1 1.1935(2) 0.56649(11) 0.20310(9) 0.0221(4) Uani d . 1 . .
    C C1 1.3072(3) 0.59216(14) 0.20769(11) 0.0260(6) Uani d . 1 . .
    C C2 1.4541(3) 0.62345(18) 0.21633(14) 0.0424(9) Uani d . 1 . .
    H H2A 1.4572 0.6478 0.2505 0.064 Uiso calc R 1 . .
    H H2B 1.4759 0.6599 0.1890 0.064 Uiso calc R 1 . .
    H H2C 1.5278 0.5836 0.2152 0.064 Uiso calc R 1 . .
    N N2 0.9070(2) 0.62612(12) 0.21976(8) 0.0220(5) Uani d . 1 . .
    C C3 0.8554(3) 0.68174(16) 0.22992(11) 0.0268(6) Uani d . 1 . .
    C C4 0.7865(4) 0.75235(16) 0.24243(12) 0.0371(7) Uani d . 1 . .
    H H4A 0.7477 0.7749 0.2105 0.056 Uiso calc R 1 . .
    H H4B 0.8598 0.7855 0.2581 0.056 Uiso calc R 1 . .
    H H4C 0.7055 0.7442 0.2671 0.056 Uiso calc R 1 . .
    Cl Cl1 1.07873(8) 0.40246(4) 0.18086(3) 0.02873(15) Uani d . 1 . .
    Cl Cl2 0.73218(6) 0.48601(4) 0.20527(3) 0.02807(14) Uani d . 1 . .
    P P1 0.95830(7) 0.55102(4) 0.11234(3) 0.02106(14) Uani d . 1 . .
    P P2 1.00686(7) 0.49955(3) 0.29358(2) 0.02023(12) Uani d . 1 . .
    C C11 0.8461(3) 0.63406(16) 0.10137(10) 0.0234(6) Uani d . 1 . .
    C C12 0.9038(4) 0.70435(16) 0.11118(11) 0.0311(7) Uani d . 1 . .
    H H12 1.0054 0.7095 0.1195 0.037 Uiso calc R 1 . .
    C C13 0.8153(4) 0.76658(17) 0.10896(13) 0.0392(8) Uani d . 1 . .
    H H13 0.8569 0.8141 0.1155 0.047 Uiso calc R 1 . .
    C C14 0.6677(4) 0.76067(19) 0.09743(13) 0.0409(8) Uani d . 1 . .
    H H14 0.6073 0.8037 0.0957 0.049 Uiso calc R 1 . .
    C C15 0.6078(4) 0.69085(19) 0.08828(14) 0.0426(8) Uani d . 1 . .
    H H15 0.5058 0.6861 0.0805 0.051 Uiso calc R 1 . .
    C C16 0.6965(3) 0.62787(17) 0.09043(12) 0.0321(7) Uani d . 1 . .
    H H16 0.6545 0.5803 0.0844 0.039 Uiso calc R 1 . .
    C C21 0.8672(3) 0.48398(16) 0.06914(10) 0.0235(6) Uani d . 1 . .
    C C22 0.8493(3) 0.50217(17) 0.01617(11) 0.0304(7) Uani d . 1 . .
    H H22 0.8862 0.5480 0.0033 0.036 Uiso calc R 1 . .
    C C23 0.7778(4) 0.45353(19) -0.01746(12) 0.0376(7) Uani d . 1 . .
    H H23 0.7652 0.4664 -0.0531 0.045 Uiso calc R 1 . .
    C C24 0.7249(4) 0.3863(2) 0.00102(13) 0.0407(8) Uani d . 1 . .
    H H24 0.6764 0.3529 -0.0219 0.049 Uiso calc R 1 . .
    C C25 0.7430(3) 0.36848(18) 0.05247(12) 0.0367(7) Uani d . 1 . .
    H H25 0.7059 0.3225 0.0650 0.044 Uiso calc R 1 . .
    C C26 0.8147(3) 0.41607(16) 0.08707(12) 0.0302(7) Uani d . 1 . .
    H H26 0.8276 0.4023 0.1225 0.036 Uiso calc R 1 . .
    C C31 1.1296(3) 0.56553(17) 0.07510(11) 0.0274(6) Uani d . 1 . .
    C C32 1.2373(3) 0.51060(18) 0.07986(12) 0.0356(7) Uani d . 1 . .
    H H32 1.2235 0.4713 0.1041 0.043 Uiso calc R 1 . .
    C C33 1.3649(4) 0.5126(2) 0.04960(13) 0.0429(8) Uani d . 1 . .
    H H33 1.4369 0.4745 0.0529 0.052 Uiso calc R 1 . .
    C C34 1.3864(4) 0.5699(2) 0.01487(13) 0.0474(9) Uani d . 1 . .
    H H34 1.4726 0.5711 -0.0062 0.057 Uiso calc R 1 . .
    C C35 1.2835(4) 0.6250(2) 0.01071(13) 0.0498(10) Uani d . 1 . .
    H H35 1.3005 0.6652 -0.0125 0.060 Uiso calc R 1 . .
    C C36 1.1541(4) 0.6232(2) 0.03999(12) 0.0408(8) Uani d . 1 . .
    H H36 1.0825 0.6613 0.0360 0.049 Uiso calc R 1 . .
    C C41 0.9408(3) 0.57923(16) 0.33105(10) 0.0287(7) Uani d . 1 . .
    C C42 0.7897(4) 0.5863(2) 0.34125(12) 0.0411(8) Uani d . 1 . .
    H H42 0.7238 0.5470 0.3331 0.049 Uiso calc R 1 . .
    C C43 0.7367(5) 0.6519(2) 0.36353(14) 0.0612(13) Uani d . 1 . .
    H H43 0.6346 0.6567 0.3714 0.073 Uiso calc R 1 . .
    C C44 0.8310(7) 0.7095(2) 0.37417(15) 0.0737(16) Uani d . 1 . .
    H H44 0.7939 0.7540 0.3892 0.088 Uiso calc R 1 . .
    C C45 0.9794(7) 0.7031(2) 0.36316(14) 0.0654(13) Uani d . 1 . .
    H H45 1.0441 0.7432 0.3705 0.078 Uiso calc R 1 . .
    C C46 1.0343(4) 0.63864(18) 0.34158(12) 0.0433(9) Uani d . 1 . .
    H H46 1.1365 0.6348 0.3339 0.052 Uiso calc R 1 . .
    C C51 0.9060(3) 0.42064(16) 0.32141(12) 0.0267(6) Uani d . 1 . .
    C C52 0.8560(3) 0.36297(16) 0.28975(13) 0.0337(7) Uani d . 1 . .
    H H52 0.8711 0.3653 0.2531 0.040 Uiso calc R 1 . .
    C C53 0.7839(3) 0.30185(18) 0.31140(17) 0.0461(10) Uani d . 1 . .
    H H53 0.7493 0.2630 0.2895 0.055 Uiso calc R 1 . .
    C C54 0.7629(4) 0.2979(2) 0.36451(18) 0.0509(11) Uani d . 1 . .
    H H54 0.7147 0.2560 0.3792 0.061 Uiso calc R 1 . .
    C C55 0.8113(4) 0.3542(2) 0.39642(15) 0.0464(9) Uani d . 1 . .
    H H55 0.7962 0.3509 0.4330 0.056 Uiso calc R 1 . .
    C C56 0.8823(3) 0.41577(18) 0.37543(12) 0.0338(7) Uani d . 1 . .
    H H56 0.9148 0.4546 0.3977 0.041 Uiso calc R 1 . .
    C C61 1.1917(3) 0.48226(16) 0.32086(11) 0.0266(6) Uani d . 1 . .
    C C62 1.2245(3) 0.49623(18) 0.37348(12) 0.0370(7) Uani d . 1 . .
    H H62 1.1517 0.5174 0.3956 0.044 Uiso calc R 1 . .
    C C63 1.3620(3) 0.4794(2) 0.39327(14) 0.0445(8) Uani d . 1 . .
    H H63 1.3825 0.4880 0.4291 0.053 Uiso calc R 1 . .
    C C64 1.4698(4) 0.45017(19) 0.36158(16) 0.0490(9) Uani d . 1 . .
    H H64 1.5650 0.4398 0.3753 0.059 Uiso calc R 1 . .
    C C65 1.4394(3) 0.43590(18) 0.30962(15) 0.0429(9) Uani d . 1 . .
    H H65 1.5135 0.4156 0.2876 0.051 Uiso calc R 1 . .
    C C66 1.3001(3) 0.45142(16) 0.28976(13) 0.0314(7) Uani d . 1 . .
    H H66 1.2791 0.4406 0.2542 0.038 Uiso calc R 1 . .
    N N100 0.6221(4) 0.2438(2) 0.17890(18) 0.0832(13) Uani d . 1 . .
    C C100 0.5542(4) 0.2940(3) 0.16867(16) 0.0563(11) Uani d . 1 . .
    C C101 0.4699(4) 0.3596(2) 0.15297(16) 0.0562(10) Uani d . 1 . .
    H H103 0.4561 0.3593 0.1150 0.084 Uiso calc R 1 . .
    H H102 0.5237 0.4045 0.1632 0.084 Uiso calc R 1 . .
    H H101 0.3734 0.3591 0.1702 0.084 Uiso calc R 1 . .
    N N200 0.3740(5) 0.3076(2) 0.01978(17) 0.0726(11) Uani d . 1 . .
    C C200 0.2643(5) 0.3231(2) 0.00348(18) 0.0559(11) Uani d . 1 . .
    C C201 0.1228(6) 0.3429(3) -0.0176(3) 0.113(2) Uani d . 1 . .
    H H203 0.1257 0.3389 -0.0558 0.169 Uiso calc R 1 . .
    H H202 0.0988 0.3940 -0.0077 0.169 Uiso calc R 1 . .
    H H201 0.0473 0.3092 -0.0038 0.169 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 N2 . 2.003(2) ?
    Ru1 N1 . 2.016(2) ?
    Ru1 P1 . 2.3688(7) ?
    Ru1 P2 . 2.3887(7) ?
    Ru1 Cl2 . 2.4139(7) ?
    Ru1 Cl1 . 2.4308(7) ?
    N1 C1 . 1.135(3) ?
    C1 C2 . 1.463(4) ?
    C2 H2A . 0.98 ?
    C2 H2B . 0.98 ?
    C2 H2C . 0.98 ?
    N2 C3 . 1.136(3) ?
    C3 C4 . 1.453(4) ?
    C4 H4A . 0.98 ?
    C4 H4B . 0.98 ?
    C4 H4C . 0.98 ?
    P1 C11 . 1.831(3) ?
    P1 C21 . 1.835(3) ?
    P1 C31 . 1.841(3) ?
    P2 C41 . 1.828(3) ?
    P2 C51 . 1.834(3) ?
    P2 C61 . 1.841(3) ?
    C11 C16 . 1.389(4) ?
    C11 C12 . 1.393(4) ?
    C12 C13 . 1.380(4) ?
    C12 H12 . 0.95 ?
    C13 C14 . 1.374(5) ?
    C13 H13 . 0.95 ?
    C14 C15 . 1.390(5) ?
    C14 H14 . 0.95 ?
    C15 C16 . 1.392(4) ?
    C15 H15 . 0.95 ?
    C16 H16 . 0.95 ?
    C21 C26 . 1.391(4) ?
    C21 C22 . 1.406(4) ?
    C22 C23 . 1.389(4) ?
    C22 H22 . 0.95 ?
    C23 C24 . 1.386(5) ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.367(4) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.394(4) ?
    C25 H25 . 0.95 ?
    C26 H26 . 0.95 ?
    C31 C36 . 1.392(4) ?
    C31 C32 . 1.396(4) ?
    C32 C33 . 1.393(4) ?
    C32 H32 . 0.95 ?
    C33 C34 . 1.377(5) ?
    C33 H33 . 0.95 ?
    C34 C35 . 1.366(5) ?
    C34 H34 . 0.95 ?
    C35 C36 . 1.393(5) ?
    C35 H35 . 0.95 ?
    C36 H36 . 0.95 ?
    C41 C46 . 1.391(4) ?
    C41 C42 . 1.401(4) ?
    C42 C43 . 1.398(5) ?
    C42 H42 . 0.95 ?
    C43 C44 . 1.371(7) ?
    C43 H43 . 0.95 ?
    C44 C45 . 1.380(7) ?
    C44 H44 . 0.95 ?
    C45 C46 . 1.378(5) ?
    C45 H45 . 0.95 ?
    C46 H46 . 0.95 ?
    C51 C52 . 1.394(4) ?
    C51 C56 . 1.404(4) ?
    C52 C53 . 1.396(4) ?
    C52 H52 . 0.95 ?
    C53 C54 . 1.376(6) ?
    C53 H53 . 0.95 ?
    C54 C55 . 1.374(6) ?
    C54 H54 . 0.95 ?
    C55 C56 . 1.391(4) ?
    C55 H55 . 0.95 ?
    C56 H56 . 0.95 ?
    C61 C66 . 1.382(4) ?
    C61 C62 . 1.404(4) ?
    C62 C63 . 1.379(4) ?
    C62 H62 . 0.95 ?
    C63 C64 . 1.375(5) ?
    C63 H63 . 0.95 ?
    C64 C65 . 1.384(5) ?
    C64 H64 . 0.95 ?
    C65 C66 . 1.390(4) ?
    C65 H65 . 0.95 ?
    C66 H66 . 0.95 ?
    N100 C100 . 1.125(5) ?
    C100 C101 . 1.464(6) ?
    C101 H103 . 0.98 ?
    C101 H102 . 0.98 ?
    C101 H101 . 0.98 ?
    N200 C200 . 1.114(5) ?
    C200 C201 . 1.437(7) ?
    C201 H203 . 0.98 ?
    C201 H202 . 0.98 ?
    C201 H201 . 0.98 ?
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
    N2 Ru1 N1 . . 90.03(9) ?
    N2 Ru1 P1 . . 90.02(6) ?
    N1 Ru1 P1 . . 92.15(7) ?
    N2 Ru1 P2 . . 89.29(6) ?
    N1 Ru1 P2 . . 89.55(7) ?
    P1 Ru1 P2 . . 178.17(2) ?
    N2 Ru1 Cl2 . . 85.16(7) ?
    N1 Ru1 Cl2 . . 175.05(6) ?
    P1 Ru1 Cl2 . . 89.02(2) ?
    P2 Ru1 Cl2 . . 89.23(2) ?
    N2 Ru1 Cl1 . . 178.93(7) ?
    N1 Ru1 Cl1 . . 90.99(6) ?
    P1 Ru1 Cl1 . . 89.59(3) ?
    P2 Ru1 Cl1 . . 91.06(2) ?
    Cl2 Ru1 Cl1 . . 93.83(2) ?
    C1 N1 Ru1 . . 173.9(2) ?
    N1 C1 C2 . . 177.0(3) ?
    C1 C2 H2A . . 109.5 ?
    C1 C2 H2B . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    C1 C2 H2C . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    C3 N2 Ru1 . . 176.7(2) ?
    N2 C3 C4 . . 178.8(3) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C11 P1 C21 . . 101.26(12) ?
    C11 P1 C31 . . 105.82(14) ?
    C21 P1 C31 . . 99.21(12) ?
    C11 P1 Ru1 . . 111.67(9) ?
    C21 P1 Ru1 . . 120.58(9) ?
    C31 P1 Ru1 . . 116.22(9) ?
    C41 P2 C51 . . 103.96(13) ?
    C41 P2 C61 . . 103.37(13) ?
    C51 P2 C61 . . 100.04(12) ?
    C41 P2 Ru1 . . 109.60(9) ?
    C51 P2 Ru1 . . 119.54(10) ?
    C61 P2 Ru1 . . 118.29(9) ?
    C16 C11 C12 . . 118.4(3) ?
    C16 C11 P1 . . 120.5(2) ?
    C12 C11 P1 . . 120.5(2) ?
    C13 C12 C11 . . 120.9(3) ?
    C13 C12 H12 . . 119.6 ?
    C11 C12 H12 . . 119.6 ?
    C14 C13 C12 . . 120.8(3) ?
    C14 C13 H13 . . 119.6 ?
    C12 C13 H13 . . 119.6 ?
    C13 C14 C15 . . 119.1(3) ?
    C13 C14 H14 . . 120.5 ?
    C15 C14 H14 . . 120.5 ?
    C14 C15 C16 . . 120.4(3) ?
    C14 C15 H15 . . 119.8 ?
    C16 C15 H15 . . 119.8 ?
    C11 C16 C15 . . 120.4(3) ?
    C11 C16 H16 . . 119.8 ?
    C15 C16 H16 . . 119.8 ?
    C26 C21 C22 . . 119.0(3) ?
    C26 C21 P1 . . 122.3(2) ?
    C22 C21 P1 . . 118.8(2) ?
    C23 C22 C21 . . 120.4(3) ?
    C23 C22 H22 . . 119.8 ?
    C21 C22 H22 . . 119.8 ?
    C24 C23 C22 . . 120.0(3) ?
    C24 C23 H23 . . 120.0 ?
    C22 C23 H23 . . 120.0 ?
    C25 C24 C23 . . 119.6(3) ?
    C25 C24 H24 . . 120.2 ?
    C23 C24 H24 . . 120.2 ?
    C24 C25 C26 . . 121.7(3) ?
    C24 C25 H25 . . 119.2 ?
    C26 C25 H25 . . 119.2 ?
    C21 C26 C25 . . 119.4(3) ?
    C21 C26 H26 . . 120.3 ?
    C25 C26 H26 . . 120.3 ?
    C36 C31 C32 . . 118.3(3) ?
    C36 C31 P1 . . 125.2(2) ?
    C32 C31 P1 . . 116.4(2) ?
    C33 C32 C31 . . 120.9(3) ?
    C33 C32 H32 . . 119.5 ?
    C31 C32 H32 . . 119.5 ?
    C34 C33 C32 . . 119.7(3) ?
    C34 C33 H33 . . 120.1 ?
    C32 C33 H33 . . 120.1 ?
    C35 C34 C33 . . 120.0(3) ?
    C35 C34 H34 . . 120.0 ?
    C33 C34 H34 . . 120.0 ?
    C34 C35 C36 . . 121.0(3) ?
    C34 C35 H35 . . 119.5 ?
    C36 C35 H35 . . 119.5 ?
    C31 C36 C35 . . 120.1(3) ?
    C31 C36 H36 . . 120.0 ?
    C35 C36 H36 . . 120.0 ?
    C46 C41 C42 . . 119.3(3) ?
    C46 C41 P2 . . 120.5(2) ?
    C42 C41 P2 . . 119.3(3) ?
    C43 C42 C41 . . 119.3(4) ?
    C43 C42 H42 . . 120.3 ?
    C41 C42 H42 . . 120.3 ?
    C44 C43 C42 . . 120.5(4) ?
    C44 C43 H43 . . 119.8 ?
    C42 C43 H43 . . 119.8 ?
    C43 C44 C45 . . 120.2(4) ?
    C43 C44 H44 . . 119.9 ?
    C45 C44 H44 . . 119.9 ?
    C46 C45 C44 . . 120.3(4) ?
    C46 C45 H45 . . 119.8 ?
    C44 C45 H45 . . 119.8 ?
    C45 C46 C41 . . 120.4(4) ?
    C45 C46 H46 . . 119.8 ?
    C41 C46 H46 . . 119.8 ?
    C52 C51 C56 . . 118.5(3) ?
    C52 C51 P2 . . 120.9(2) ?
    C56 C51 P2 . . 120.6(2) ?
    C51 C52 C53 . . 120.6(3) ?
    C51 C52 H52 . . 119.7 ?
    C53 C52 H52 . . 119.7 ?
    C54 C53 C52 . . 119.9(4) ?
    C54 C53 H53 . . 120.1 ?
    C52 C53 H53 . . 120.1 ?
    C55 C54 C53 . . 120.5(3) ?
    C55 C54 H54 . . 119.8 ?
    C53 C54 H54 . . 119.8 ?
    C54 C55 C56 . . 120.4(3) ?
    C54 C55 H55 . . 119.8 ?
    C56 C55 H55 . . 119.8 ?
    C55 C56 C51 . . 120.1(3) ?
    C55 C56 H56 . . 119.9 ?
    C51 C56 H56 . . 119.9 ?
    C66 C61 C62 . . 118.4(3) ?
    C66 C61 P2 . . 119.7(2) ?
    C62 C61 P2 . . 121.8(2) ?
    C63 C62 C61 . . 120.4(3) ?
    C63 C62 H62 . . 119.8 ?
    C61 C62 H62 . . 119.8 ?
    C64 C63 C62 . . 120.6(3) ?
    C64 C63 H63 . . 119.7 ?
    C62 C63 H63 . . 119.7 ?
    C63 C64 C65 . . 119.9(3) ?
    C63 C64 H64 . . 120.1 ?
    C65 C64 H64 . . 120.1 ?
    C64 C65 C66 . . 119.7(3) ?
    C64 C65 H65 . . 120.1 ?
    C66 C65 H65 . . 120.1 ?
    C61 C66 C65 . . 121.0(3) ?
    C61 C66 H66 . . 119.5 ?
    C65 C66 H66 . . 119.5 ?
    N100 C100 C101 . . 177.2(5) ?
    C100 C101 H103 . . 109.5 ?
    C100 C101 H102 . . 109.5 ?
    H103 C101 H102 . . 109.5 ?
    C100 C101 H101 . . 109.5 ?
    H103 C101 H101 . . 109.5 ?
    H102 C101 H101 . . 109.5 ?
    N200 C200 C201 . . 179.8(6) ?
    C200 C201 H203 . . 109.5 ?
    C200 C201 H202 . . 109.5 ?
    H203 C201 H202 . . 109.5 ?
    C200 C201 H201 . . 109.5 ?
    H203 C201 H201 . . 109.5 ?
    H202 C201 H201 . . 109.5 ?
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
    N2 Ru1 P1 C11 . . . . -12.66(12) ?
    N1 Ru1 P1 C11 . . . . -102.69(11) ?
    Cl2 Ru1 P1 C11 . . . . 72.50(10) ?
    Cl1 Ru1 P1 C11 . . . . 166.34(10) ?
    N2 Ru1 P1 C21 . . . . -131.27(12) ?
    N1 Ru1 P1 C21 . . . . 138.70(11) ?
    Cl2 Ru1 P1 C21 . . . . -46.11(10) ?
    Cl1 Ru1 P1 C21 . . . . 47.73(10) ?
    N2 Ru1 P1 C31 . . . . 108.85(13) ?
    N1 Ru1 P1 C31 . . . . 18.82(13) ?
    Cl2 Ru1 P1 C31 . . . . -165.99(11) ?
    Cl1 Ru1 P1 C31 . . . . -72.16(11) ?
    N2 Ru1 P2 C41 . . . . 0.84(12) ?
    N1 Ru1 P2 C41 . . . . 90.87(12) ?
    Cl2 Ru1 P2 C41 . . . . -84.33(11) ?
    Cl1 Ru1 P2 C41 . . . . -178.15(11) ?
    N2 Ru1 P2 C51 . . . . 120.59(12) ?
    N1 Ru1 P2 C51 . . . . -149.38(12) ?
    Cl2 Ru1 P2 C51 . . . . 35.42(10) ?
    Cl1 Ru1 P2 C51 . . . . -58.40(10) ?
    N2 Ru1 P2 C61 . . . . -117.22(13) ?
    N1 Ru1 P2 C61 . . . . -27.19(12) ?
    Cl2 Ru1 P2 C61 . . . . 157.61(11) ?
    Cl1 Ru1 P2 C61 . . . . 63.79(11) ?
    C21 P1 C11 C16 . . . . 32.4(3) ?
    C31 P1 C11 C16 . . . . 135.5(2) ?
    Ru1 P1 C11 C16 . . . . -97.1(2) ?
    C21 P1 C11 C12 . . . . -156.8(2) ?
    C31 P1 C11 C12 . . . . -53.8(3) ?
    Ru1 P1 C11 C12 . . . . 73.6(2) ?
    C16 C11 C12 C13 . . . . -1.4(4) ?
    P1 C11 C12 C13 . . . . -172.3(2) ?
    C11 C12 C13 C14 . . . . 0.5(5) ?
    C12 C13 C14 C15 . . . . 0.4(5) ?
    C13 C14 C15 C16 . . . . -0.4(5) ?
    C12 C11 C16 C15 . . . . 1.4(5) ?
    P1 C11 C16 C15 . . . . 172.3(3) ?
    C14 C15 C16 C11 . . . . -0.5(5) ?
    C11 P1 C21 C26 . . . . -125.0(2) ?
    C31 P1 C21 C26 . . . . 126.7(2) ?
    Ru1 P1 C21 C26 . . . . -1.3(3) ?
    C11 P1 C21 C22 . . . . 54.7(2) ?
    C31 P1 C21 C22 . . . . -53.6(2) ?
    Ru1 P1 C21 C22 . . . . 178.40(18) ?
    C26 C21 C22 C23 . . . . 1.2(4) ?
    P1 C21 C22 C23 . . . . -178.5(2) ?
    C21 C22 C23 C24 . . . . -0.6(5) ?
    C22 C23 C24 C25 . . . . 0.3(5) ?
    C23 C24 C25 C26 . . . . -0.5(5) ?
    C22 C21 C26 C25 . . . . -1.3(4) ?
    P1 C21 C26 C25 . . . . 178.3(2) ?
    C24 C25 C26 C21 . . . . 1.0(5) ?
    C11 P1 C31 C36 . . . . -8.8(3) ?
    C21 P1 C31 C36 . . . . 95.7(3) ?
    Ru1 P1 C31 C36 . . . . -133.4(2) ?
    C11 P1 C31 C32 . . . . 176.5(2) ?
    C21 P1 C31 C32 . . . . -78.9(2) ?
    Ru1 P1 C31 C32 . . . . 52.0(3) ?
    C36 C31 C32 C33 . . . . -1.2(5) ?
    P1 C31 C32 C33 . . . . 173.9(2) ?
    C31 C32 C33 C34 . . . . 0.8(5) ?
    C32 C33 C34 C35 . . . . 0.8(5) ?
    C33 C34 C35 C36 . . . . -2.0(6) ?
    C32 C31 C36 C35 . . . . 0.0(5) ?
    P1 C31 C36 C35 . . . . -174.6(3) ?
    C34 C35 C36 C31 . . . . 1.6(5) ?
    C51 P2 C41 C46 . . . . 147.0(2) ?
    C61 P2 C41 C46 . . . . 42.9(3) ?
    Ru1 P2 C41 C46 . . . . -84.1(2) ?
    C51 P2 C41 C42 . . . . -44.1(3) ?
    C61 P2 C41 C42 . . . . -148.2(2) ?
    Ru1 P2 C41 C42 . . . . 84.8(2) ?
    C46 C41 C42 C43 . . . . -2.3(4) ?
    P2 C41 C42 C43 . . . . -171.3(2) ?
    C41 C42 C43 C44 . . . . 1.6(5) ?
    C42 C43 C44 C45 . . . . -0.3(6) ?
    C43 C44 C45 C46 . . . . -0.3(6) ?
    C44 C45 C46 C41 . . . . -0.5(5) ?
    C42 C41 C46 C45 . . . . 1.8(4) ?
    P2 C41 C46 C45 . . . . 170.7(2) ?
    C41 P2 C51 C52 . . . . 142.5(2) ?
    C61 P2 C51 C52 . . . . -110.9(2) ?
    Ru1 P2 C51 C52 . . . . 19.9(3) ?
    C41 P2 C51 C56 . . . . -39.8(3) ?
    C61 P2 C51 C56 . . . . 66.8(3) ?
    Ru1 P2 C51 C56 . . . . -162.40(19) ?
    C56 C51 C52 C53 . . . . 0.0(4) ?
    P2 C51 C52 C53 . . . . 177.7(2) ?
    C51 C52 C53 C54 . . . . -0.6(5) ?
    C52 C53 C54 C55 . . . . 0.6(5) ?
    C53 C54 C55 C56 . . . . -0.1(5) ?
    C54 C55 C56 C51 . . . . -0.5(5) ?
    C52 C51 C56 C55 . . . . 0.5(4) ?
    P2 C51 C56 C55 . . . . -177.2(2) ?
    C41 P2 C61 C66 . . . . -150.7(2) ?
    C51 P2 C61 C66 . . . . 102.2(2) ?
    Ru1 P2 C61 C66 . . . . -29.4(3) ?
    C41 P2 C61 C62 . . . . 32.4(3) ?
    C51 P2 C61 C62 . . . . -74.7(3) ?
    Ru1 P2 C61 C62 . . . . 153.7(2) ?
    C66 C61 C62 C63 . . . . 0.0(5) ?
    P2 C61 C62 C63 . . . . 176.9(2) ?
    C61 C62 C63 C64 . . . . 1.4(5) ?
    C62 C63 C64 C65 . . . . -1.5(5) ?
    C63 C64 C65 C66 . . . . 0.2(5) ?
    C62 C61 C66 C65 . . . . -1.3(4) ?
    P2 C61 C66 C65 . . . . -178.3(2) ?
    C64 C65 C66 C61 . . . . 1.2(5) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C4 H4B Cl1 3_755 0.98 2.68 3.560(3) 149
    C101 H101 Cl1 1_455 0.98 2.80 3.698(4) 153
    C2 H2C Cl2 1_655 0.98 2.57 3.544(3) 175
    C101 H102 Cl2 . 0.98 2.62 3.554(4) 158
    C2 H2A N100 3_755 0.98 2.60 3.519(5) 155
    C101 H103 N200 . 0.98 2.72 3.645(6) 158
    C201 H201 N200 4_455 0.98 2.66 3.526(7) 148
    C64 H64 Cg1 1_655 0.95 2.96 3.715(4) 138
