#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000199.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_7000199
loop_
_publ_author_name
'Bruce, Michael I.'
'Burgun, Aléxandre'
'Kramarczuk, Kathy A.'
'Nicholson, Brian K.'
'Parker, Christian R.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Tricyanovinylalkynyl--metal complexes: synthesis and some reactions
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1039/b810720c
_journal_year                    2009
_chemical_formula_moiety         'C79 H78 N3 P4 Ru2, F6 P'
_chemical_formula_sum            'C79 H78 F6 N3 P5 Ru2'
_chemical_formula_weight         1540.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-05-13T12:05:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.380(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0362(10)
_cell_length_b                   14.8998(7)
_cell_length_c                   23.7530(10)
_cell_measurement_reflns_used    26562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4778
_cell_measurement_theta_min      2.5442
_cell_volume                     7323.2(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0174889055
_diffrn_orient_matrix_UB_12      -0.0146103058
_diffrn_orient_matrix_UB_13      0.0211514305
_diffrn_orient_matrix_UB_21      -0.0079314452
_diffrn_orient_matrix_UB_22      -0.0405852994
_diffrn_orient_matrix_UB_23      -0.0154052678
_diffrn_orient_matrix_UB_31      0.0284261942
_diffrn_orient_matrix_UB_32      -0.0203374029
_diffrn_orient_matrix_UB_33      0.0154683815
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53039
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1.05787
_exptl_absorpt_correction_T_min  0.93684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+4.0645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                8177
_reflns_number_total             11139
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br1253
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_database_code               7000199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.296278(9) 0.493867(11) 0.647029(7) 0.02011(6) Uani 1 1 d . A .
P1 P 0.38419(3) 0.50433(4) 0.60183(2) 0.02435(12) Uani 1 1 d . . .
C111 C 0.44806(12) 0.58731(19) 0.62518(11) 0.0352(6) Uani 1 1 d . A .
C112 C 0.50475(13) 0.5901(2) 0.60264(12) 0.0482(8) Uani 1 1 d . . .
H112 H 0.5144 0.5432 0.5783 0.058 Uiso 1 1 calc R A .
C113 C 0.54775(15) 0.6626(3) 0.61607(15) 0.0676(12) Uani 1 1 d . A .
H113 H 0.587 0.6642 0.6017 0.081 Uiso 1 1 calc R . .
C114 C 0.53253(19) 0.7315(3) 0.65027(16) 0.0703(13) Uani 1 1 d . . .
H114 H 0.5607 0.7817 0.6576 0.084 Uiso 1 1 calc R A .
C115 C 0.47776(17) 0.7290(2) 0.67374(13) 0.0571(9) Uani 1 1 d . A .
H115 H 0.4685 0.7759 0.6981 0.069 Uiso 1 1 calc R . .
C116 C 0.43573(14) 0.65656(19) 0.66135(11) 0.0411(7) Uani 1 1 d . . .
H116 H 0.3979 0.6542 0.6779 0.049 Uiso 1 1 calc R A .
C121 C 0.42737(13) 0.39998(18) 0.59251(11) 0.0347(6) Uani 0.5 1 d P A 1
C122 C 0.4273(9) 0.3586(12) 0.5377(8) 0.060(4) Uani 0.5 1 d P A 1
H122 H 0.4088 0.39 0.5039 0.071 Uiso 0.5 1 calc PR A 1
C123 C 0.4536(7) 0.2734(10) 0.5329(6) 0.083(5) Uani 0.5 1 d P A 1
H123 H 0.4561 0.248 0.4967 0.099 Uiso 0.5 1 calc PR A 1
C124 C 0.4766(8) 0.2260(14) 0.5854(10) 0.064(5) Uani 0.5 1 d P A 1
H124 H 0.4974 0.1696 0.5847 0.077 Uiso 0.5 1 calc PR A 1
C125 C 0.4689(10) 0.261(2) 0.6335(10) 0.039(4) Uani 0.5 1 d P A 1
H125 H 0.479 0.2276 0.6681 0.047 Uiso 0.5 1 calc PR A 1
C126 C 0.4466(11) 0.3433(13) 0.6335(7) 0.053(5) Uani 0.5 1 d P A 1
H126 H 0.4442 0.3656 0.6705 0.064 Uiso 0.5 1 calc PR A 1
C131 C 0.42737(13) 0.39998(18) 0.59251(11) 0.0347(6) Uani 0.5 1 d P A 2
C132 C 0.4492(8) 0.3804(11) 0.5440(7) 0.053(4) Uani 0.5 1 d P A 2
H132 H 0.4428 0.4209 0.5126 0.064 Uiso 0.5 1 calc PR A 2
C133 C 0.4815(6) 0.2991(9) 0.5408(5) 0.060(3) Uani 0.5 1 d P A 2
H133 H 0.4938 0.284 0.5054 0.072 Uiso 0.5 1 calc PR A 2
C134 C 0.4958(8) 0.2427(13) 0.5831(9) 0.045(3) Uani 0.5 1 d P A 2
H134 H 0.514 0.1859 0.577 0.054 Uiso 0.5 1 calc PR A 2
C135 C 0.4841(11) 0.266(2) 0.6391(12) 0.040(4) Uani 0.5 1 d P A 2
H135 H 0.4995 0.2295 0.6714 0.048 Uiso 0.5 1 calc PR A 2
C136 C 0.4476(8) 0.3490(8) 0.6449(6) 0.0225(18) Uani 0.5 1 d P A 2
H136 H 0.4378 0.3679 0.6806 0.027 Uiso 0.5 1 calc PR A 2
C10 C 0.35384(12) 0.54469(17) 0.52834(9) 0.0284(5) Uani 1 1 d . A .
H10A H 0.3904 0.5611 0.5094 0.034 Uiso 1 1 calc R . .
H10B H 0.3282 0.4972 0.5055 0.034 Uiso 1 1 calc R . .
C20 C 0.31153(12) 0.62683(15) 0.53310(10) 0.0276(5) Uani 1 1 d . . .
H20A H 0.2883 0.6442 0.4946 0.033 Uiso 1 1 calc R A .
H20B H 0.3389 0.6779 0.5493 0.033 Uiso 1 1 calc R . .
P2 P 0.25243(3) 0.59960(4) 0.58015(3) 0.02528(13) Uani 1 1 d . A .
C211 C 0.2228(16) 0.706(2) 0.5986(13) 0.031(4) Uani 0.5 1 d P A 1
C212 C 0.2676(10) 0.7723(13) 0.6246(9) 0.051(6) Uani 0.5 1 d P A 1
H212 H 0.3122 0.7571 0.6325 0.061 Uiso 0.5 1 calc PR A 1
C213 C 0.2498(6) 0.8574(14) 0.6390(8) 0.041(3) Uani 0.5 1 d P A 1
H213 H 0.2825 0.898 0.656 0.049 Uiso 0.5 1 calc PR A 1
C214 C 0.1880(14) 0.885(3) 0.6297(18) 0.056(6) Uani 0.5 1 d P A 1
H214 H 0.1764 0.9435 0.6399 0.067 Uiso 0.5 1 calc PR A 1
C215 C 0.1407(11) 0.822(2) 0.6038(11) 0.051(4) Uani 0.5 1 d P A 1
H215 H 0.0966 0.8391 0.5959 0.061 Uiso 0.5 1 calc PR A 1
C216 C 0.1585(9) 0.7319(11) 0.5894(9) 0.034(3) Uani 0.5 1 d P A 1
H216 H 0.1258 0.6905 0.5734 0.041 Uiso 0.5 1 calc PR A 1
C221 C 0.1816(9) 0.5567(12) 0.5254(7) 0.023(2) Uani 0.5 1 d P A 1
C222 C 0.1450(4) 0.4824(6) 0.5381(4) 0.037(2) Uani 0.5 1 d P A 1
H222 H 0.1542 0.4554 0.5749 0.044 Uiso 0.5 1 calc PR A 1
C223 C 0.0956(4) 0.4491(6) 0.4970(4) 0.055(2) Uani 0.5 1 d P A 1
H223 H 0.0724 0.3974 0.5051 0.066 Uiso 0.5 1 calc PR A 1
C224 C 0.0799(5) 0.4905(7) 0.4443(4) 0.065(3) Uani 0.5 1 d P A 1
H224 H 0.0467 0.4665 0.4158 0.078 Uiso 0.5 1 calc PR A 1
C225 C 0.1120(11) 0.5653(12) 0.4335(9) 0.057(4) Uani 0.5 1 d P A 1
H225 H 0.1024 0.5949 0.3975 0.069 Uiso 0.5 1 calc PR A 1
C226 C 0.1599(11) 0.5974(15) 0.4776(8) 0.062(6) Uani 0.5 1 d P A 1
H226 H 0.1781 0.6543 0.472 0.074 Uiso 0.5 1 calc PR A 1
C231 C 0.2356(14) 0.7175(18) 0.6043(13) 0.025(4) Uani 0.5 1 d P A 2
C232 C 0.2838(10) 0.7710(8) 0.6288(7) 0.026(2) Uani 0.5 1 d P A 2
H232 H 0.3266 0.7482 0.6349 0.031 Uiso 0.5 1 calc PR A 2
C233 C 0.2740(7) 0.8601(13) 0.6463(8) 0.038(3) Uani 0.5 1 d P A 2
H233 H 0.3087 0.8973 0.6636 0.046 Uiso 0.5 1 calc PR A 2
C234 C 0.2100(14) 0.890(3) 0.6363(18) 0.056(6) Uani 0.5 1 d P A 2
H234 H 0.2012 0.9502 0.6446 0.067 Uiso 0.5 1 calc PR A 2
C235 C 0.1603(11) 0.835(2) 0.6154(11) 0.051(4) Uani 0.5 1 d P A 2
H235 H 0.1172 0.8557 0.6128 0.061 Uiso 0.5 1 calc PR A 2
C236 C 0.1717(10) 0.7498(11) 0.5979(8) 0.036(3) Uani 0.5 1 d P A 2
H236 H 0.1365 0.7126 0.5815 0.043 Uiso 0.5 1 calc PR A 2
C241 C 0.1773(10) 0.5734(13) 0.5353(8) 0.025(2) Uani 0.5 1 d P A 2
C242 C 0.1361(6) 0.5084(6) 0.5521(4) 0.047(3) Uani 0.5 1 d P A 2
H242 H 0.1476 0.4787 0.5878 0.056 Uiso 0.5 1 calc PR A 2
C243 C 0.0791(4) 0.4880(6) 0.5165(4) 0.054(2) Uani 0.5 1 d P A 2
H243 H 0.0506 0.4459 0.529 0.065 Uiso 0.5 1 calc PR A 2
C244 C 0.0617(4) 0.5266(6) 0.4632(4) 0.059(2) Uani 0.5 1 d P A 2
H244 H 0.0225 0.51 0.439 0.071 Uiso 0.5 1 calc PR A 2
C245 C 0.1028(11) 0.5909(12) 0.4453(8) 0.052(4) Uani 0.5 1 d P A 2
H245 H 0.0889 0.6206 0.4098 0.062 Uiso 0.5 1 calc PR A 2
C246 C 0.1621(8) 0.6126(13) 0.4767(5) 0.032(3) Uani 0.5 1 d P A 2
H246 H 0.1917 0.6504 0.4621 0.038 Uiso 0.5 1 calc PR A 2
C1 C 0.27300(11) 0.39710(14) 0.59017(9) 0.0291(5) Uani 0.5 1 d P . .
N1 N 0.27300(11) 0.39710(14) 0.59017(9) 0.0291(5) Uani 0.5 1 d P . .
C2 C 0.26247(13) 0.33311(19) 0.55984(11) 0.0381(6) Uani 1 1 d . A .
C3 C 0.24798(14) 0.25387(19) 0.52850(12) 0.0401(6) Uani 1 1 d . . .
C31 C 0.22586(14) 0.17628(18) 0.55713(11) 0.0375(6) Uani 1 1 d . A .
N31 N 0.20878(15) 0.12008(19) 0.58293(12) 0.0589(7) Uani 1 1 d . . .
C101 C 0.30479(11) 0.40159(15) 0.72240(9) 0.0247(5) Uani 1 1 d . . .
C102 C 0.34279(12) 0.47942(15) 0.74015(9) 0.0249(5) Uani 1 1 d . A .
C103 C 0.30071(12) 0.55608(15) 0.73434(9) 0.0248(5) Uani 1 1 d . . .
C104 C 0.23589(12) 0.52448(16) 0.71437(10) 0.0260(5) Uani 1 1 d . A .
C105 C 0.23832(11) 0.43004(15) 0.70667(9) 0.0251(5) Uani 1 1 d . A .
C106 C 0.32665(13) 0.30530(15) 0.72698(11) 0.0313(5) Uani 1 1 d . A .
H10C H 0.3739 0.3029 0.7315 0.047 Uiso 1 1 calc R . .
H10D H 0.3073 0.2729 0.6922 0.047 Uiso 1 1 calc R . .
H10E H 0.313 0.2774 0.7602 0.047 Uiso 1 1 calc R . .
C107 C 0.41301(13) 0.48091(17) 0.76811(11) 0.0320(5) Uani 1 1 d . . .
H10F H 0.4164 0.4849 0.8097 0.048 Uiso 1 1 calc R A .
H10G H 0.4342 0.533 0.7543 0.048 Uiso 1 1 calc R . .
H10H H 0.4341 0.4258 0.7584 0.048 Uiso 1 1 calc R . .
C108 C 0.31724(13) 0.64834(16) 0.75826(10) 0.0309(5) Uani 1 1 d . A .
H10I H 0.3063 0.6526 0.7966 0.046 Uiso 1 1 calc R . .
H10J H 0.2926 0.6933 0.7332 0.046 Uiso 1 1 calc R . .
H10K H 0.3636 0.6592 0.7606 0.046 Uiso 1 1 calc R . .
C109 C 0.17577(12) 0.58029(17) 0.70983(11) 0.0319(5) Uani 1 1 d . . .
H10L H 0.1406 0.5517 0.6831 0.048 Uiso 1 1 calc R A .
H10M H 0.1839 0.6403 0.6958 0.048 Uiso 1 1 calc R . .
H10N H 0.1635 0.5853 0.7476 0.048 Uiso 1 1 calc R . .
C100 C 0.18118(12) 0.36904(16) 0.69079(11) 0.0308(5) Uani 1 1 d . . .
H10O H 0.1697 0.3433 0.7256 0.046 Uiso 1 1 calc R A .
H10P H 0.192 0.3206 0.6662 0.046 Uiso 1 1 calc R . .
H10Q H 0.1445 0.4033 0.6702 0.046 Uiso 1 1 calc R . .
P P 0 0.50174(10) 0.75 0.0586(3) Uani 1 2 d S . .
F1 F 0.0196(3) 0.4686(4) 0.6898(3) 0.0780(19) Uani 0.5 1 d P . .
F2 F 0.0389(3) 0.5911(4) 0.7460(3) 0.0927(17) Uani 0.5 1 d P . .
F3 F -0.0192(3) 0.5298(5) 0.8083(2) 0.086(2) Uani 0.5 1 d P . .
F4 F -0.0649(2) 0.5454(6) 0.7131(2) 0.097(2) Uani 0.5 1 d P . .
F5 F 0.0611(3) 0.4530(5) 0.7790(3) 0.0798(15) Uani 0.5 1 d P . .
F6 F -0.0423(3) 0.4090(5) 0.7485(3) 0.094(2) Uani 0.5 1 d P . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru C101 94.17(9) . . ?
C1 Ru C105 91.51(9) . . ?
C101 Ru C105 37.63(8) . . ?
C1 Ru C103 153.05(9) . . ?
C101 Ru C103 62.20(8) . . ?
C105 Ru C103 62.01(8) . . ?
C1 Ru C104 121.94(9) . . ?
C101 Ru C104 62.12(8) . . ?
C105 Ru C104 36.80(8) . . ?
C103 Ru C104 37.16(8) . . ?
C1 Ru C102 127.53(9) . . ?
C101 Ru C102 37.00(8) . . ?
C105 Ru C102 61.97(9) . . ?
C103 Ru C102 37.06(8) . . ?
C104 Ru C102 61.74(9) . . ?
C1 Ru P1 81.48(7) . . ?
C101 Ru P1 117.30(6) . . ?
C105 Ru P1 153.75(6) . . ?
C103 Ru P1 119.75(6) . . ?
C104 Ru P1 156.36(7) . . ?
C102 Ru P1 102.70(6) . . ?
C1 Ru P2 90.49(7) . . ?
C101 Ru P2 159.06(6) . . ?
C105 Ru P2 121.96(6) . . ?
C103 Ru P2 107.29(6) . . ?
C104 Ru P2 98.25(6) . . ?
C102 Ru P2 141.88(6) . . ?
P1 Ru P2 83.56(2) . . ?
C121 P1 C111 104.82(13) . . ?
C121 P1 C10 104.84(12) . . ?
C111 P1 C10 100.11(11) . . ?
C121 P1 Ru 117.08(9) . . ?
C111 P1 Ru 120.64(9) . . ?
C10 P1 Ru 107.00(8) . . ?
C112 C111 C116 118.8(3) . . ?
C112 C111 P1 122.3(2) . . ?
C116 C111 P1 118.4(2) . . ?
C111 C112 C113 119.7(3) . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 119.7(3) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C115 C114 C113 121.3(3) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C114 C115 C116 119.0(4) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 H115 120.5 . . ?
C115 C116 C111 121.4(3) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C126 C121 C122 110.4(11) . . ?
C126 C121 P1 123.7(8) . . ?
C122 C121 P1 123.5(8) . . ?
C123 C122 C121 121.8(16) . . ?
C123 C122 H122 119.1 . . ?
C121 C122 H122 119.1 . . ?
C122 C123 C124 116.8(15) . . ?
C122 C123 H123 121.6 . . ?
C124 C123 H123 121.6 . . ?
C125 C124 C123 120(2) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 118.5(19) . . ?
C124 C125 H125 120.7 . . ?
C126 C125 H125 120.7 . . ?
C121 C126 C125 132.1(17) . . ?
C121 C126 H126 113.9 . . ?
C125 C126 H126 113.9 . . ?
C133 C132 H132 120.7 . . ?
C134 C133 C132 124.3(14) . . ?
C134 C133 H133 117.8 . . ?
C132 C133 H133 117.8 . . ?
C133 C134 C135 120.1(19) . . ?
C133 C134 H134 120 . . ?
C135 C134 H134 120 . . ?
C134 C135 C136 118(2) . . ?
C134 C135 H135 121 . . ?
C136 C135 H135 121 . . ?
C135 C136 H136 122.1 . . ?
C20 C10 P1 107.30(15) . . ?
C20 C10 H10A 110.3 . . ?
P1 C10 H10A 110.3 . . ?
C20 C10 H10B 110.3 . . ?
P1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C10 C20 P2 109.31(16) . . ?
C10 C20 H20A 109.8 . . ?
P2 C20 H20A 109.8 . . ?
C10 C20 H20B 109.8 . . ?
P2 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C241 P2 C20 107.8(6) . . ?
C211 P2 C20 104.8(10) . . ?
C241 P2 C231 100.9(9) . . ?
C20 P2 C231 99.2(10) . . ?
C211 P2 C221 101.6(10) . . ?
C20 P2 C221 100.8(6) . . ?
C241 P2 Ru 117.6(7) . . ?
C211 P2 Ru 123.4(10) . . ?
C20 P2 Ru 109.57(8) . . ?
C231 P2 Ru 119.8(9) . . ?
C221 P2 Ru 114.0(7) . . ?
C216 C211 C212 115(3) . . ?
C216 C211 P2 125.7(16) . . ?
C212 C211 P2 119(2) . . ?
C213 C212 C211 124(2) . . ?
C213 C212 H212 118.1 . . ?
C211 C212 H212 118.1 . . ?
C214 C213 C212 122(2) . . ?
C214 C213 H213 118.8 . . ?
C212 C213 H213 118.8 . . ?
C213 C214 C215 117(4) . . ?
C213 C214 H214 121.6 . . ?
C215 C214 H214 121.6 . . ?
C214 C215 C216 122(2) . . ?
C214 C215 H215 119.2 . . ?
C216 C215 H215 119.2 . . ?
C211 C216 C215 120.5(17) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C226 C221 C222 115.7(17) . . ?
C226 C221 P2 123.4(17) . . ?
C222 C221 P2 120.5(13) . . ?
C223 C222 C221 120.0(11) . . ?
C223 C222 H222 120 . . ?
C221 C222 H222 120 . . ?
C222 C223 C224 120.4(8) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C225 C224 C223 119.6(11) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C224 C225 C226 117.1(18) . . ?
C224 C225 H225 121.4 . . ?
C226 C225 H225 121.4 . . ?
C221 C226 C225 126(2) . . ?
C221 C226 H226 117 . . ?
C225 C226 H226 117 . . ?
C232 C231 C236 118(2) . . ?
C232 C231 P2 121(2) . . ?
C236 C231 P2 120.6(14) . . ?
C231 C232 C233 123(2) . . ?
C231 C232 H232 118.4 . . ?
C233 C232 H232 118.4 . . ?
C234 C233 C232 116(2) . . ?
C234 C233 H233 122.2 . . ?
C232 C233 H233 122.2 . . ?
C235 C234 C233 122(4) . . ?
C235 C234 H234 118.9 . . ?
C233 C234 H234 118.9 . . ?
C234 C235 C236 120(3) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C235 C236 C231 119.9(16) . . ?
C235 C236 H236 120.1 . . ?
C231 C236 H236 120.1 . . ?
C242 C241 C246 119.8(16) . . ?
C242 C241 P2 120.5(14) . . ?
C246 C241 P2 119.3(16) . . ?
C243 C242 C241 119.6(12) . . ?
C243 C242 H242 120.2 . . ?
C241 C242 H242 120.2 . . ?
C242 C243 C244 122.1(9) . . ?
C242 C243 H243 118.9 . . ?
C244 C243 H243 118.9 . . ?
C243 C244 C245 119.1(11) . . ?
C243 C244 H244 120.4 . . ?
C245 C244 H244 120.4 . . ?
C246 C245 C244 122.9(17) . . ?
C246 C245 H245 118.5 . . ?
C244 C245 H245 118.5 . . ?
C245 C246 C241 115.9(18) . . ?
C245 C246 H246 122.1 . . ?
C241 C246 H246 122.1 . . ?
C2 C1 Ru 173.4(2) . . ?
C1 C2 C3 174.6(3) . . ?
C3 C3 C2 123.2(3) 7_556 . ?
C3 C3 C31 118.3(3) 7_556 . ?
C2 C3 C31 118.5(2) . . ?
N31 C31 C3 174.8(3) . . ?
C102 C101 C105 107.6(2) . . ?
C102 C101 C106 127.3(2) . . ?
C105 C101 C106 124.6(2) . . ?
C102 C101 Ru 72.38(12) . . ?
C105 C101 Ru 71.26(12) . . ?
C106 C101 Ru 128.52(16) . . ?
C101 C102 C103 108.3(2) . . ?
C101 C102 C107 126.5(2) . . ?
C103 C102 C107 124.7(2) . . ?
C101 C102 Ru 70.61(12) . . ?
C103 C102 Ru 71.33(12) . . ?
C107 C102 Ru 130.28(17) . . ?
C102 C103 C104 107.6(2) . . ?
C102 C103 C108 126.4(2) . . ?
C104 C103 C108 124.3(2) . . ?
C102 C103 Ru 71.62(12) . . ?
C104 C103 Ru 71.54(12) . . ?
C108 C103 Ru 133.68(16) . . ?
C105 C104 C103 108.2(2) . . ?
C105 C104 C109 126.1(2) . . ?
C103 C104 C109 125.3(2) . . ?
C105 C104 Ru 70.81(13) . . ?
C103 C104 Ru 71.31(13) . . ?
C109 C104 Ru 129.37(16) . . ?
C104 C105 C101 108.2(2) . . ?
C104 C105 C100 125.9(2) . . ?
C101 C105 C100 125.6(2) . . ?
C104 C105 Ru 72.39(12) . . ?
C101 C105 Ru 71.12(12) . . ?
C100 C105 Ru 126.93(16) . . ?
C101 C106 H10C 109.5 . . ?
C101 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
C102 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C102 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
C103 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C103 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
C104 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C104 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C105 C100 H10O 109.5 . . ?
C105 C100 H10P 109.5 . . ?
H10O C100 H10P 109.5 . . ?
C105 C100 H10Q 109.5 . . ?
H10O C100 H10Q 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
F5 P F3 93.4(3) . . ?
F5 P F2 91.4(3) . . ?
F3 P F2 92.7(4) . . ?
F5 P F4 173.3(4) . . ?
F3 P F4 92.6(3) . . ?
F2 P F4 91.4(5) . . ?
F5 P F1 85.7(3) . . ?
F3 P F1 177.9(4) . . ?
F2 P F1 89.2(3) . . ?
F4 P F1 88.2(3) . . ?
F5 P F6 91.1(4) . . ?
F3 P F6 91.0(4) . . ?
F2 P F6 175.4(3) . . ?
F4 P F6 85.7(4) . . ?
F1 P F6 87.1(4) . . ?
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
Ru C1 1.976(2) . ?
Ru C101 2.239(2) . ?
Ru C105 2.241(2) . ?
Ru C103 2.258(2) . ?
Ru C104 2.261(2) . ?
Ru C102 2.262(2) . ?
Ru P1 2.3048(6) . ?
Ru P2 2.3084(6) . ?
P1 C121 1.834(3) . ?
P1 C111 1.837(3) . ?
P1 C10 1.848(2) . ?
C111 C112 1.393(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.409(5) . ?
C112 H112 0.95 . ?
C113 C114 1.382(6) . ?
C113 H113 0.95 . ?
C114 C115 1.368(5) . ?
C114 H114 0.95 . ?
C115 C116 1.392(4) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.297(17) . ?
C121 C122 1.440(19) . ?
C122 C123 1.40(3) . ?
C122 H122 0.95 . ?
C123 C124 1.44(3) . ?
C123 H123 0.95 . ?
C124 C125 1.29(4) . ?
C124 H124 0.95 . ?
C125 C126 1.32(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C132 C133 1.40(2) . ?
C132 H132 0.95 . ?
C133 C134 1.30(3) . ?
C133 H133 0.95 . ?
C134 C135 1.44(4) . ?
C134 H134 0.95 . ?
C135 C136 1.47(3) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C10 C20 1.529(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C20 P2 1.860(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
P2 C241 1.78(2) . ?
P2 C211 1.78(3) . ?
P2 C231 1.90(3) . ?
P2 C221 1.903(18) . ?
C211 C216 1.39(4) . ?
C211 C212 1.43(2) . ?
C212 C213 1.38(3) . ?
C212 H212 0.95 . ?
C213 C214 1.34(3) . ?
C213 H213 0.95 . ?
C214 C215 1.42(4) . ?
C214 H214 0.95 . ?
C215 C216 1.45(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.30(3) . ?
C221 C222 1.41(2) . ?
C222 C223 1.382(12) . ?
C222 H222 0.95 . ?
C223 C224 1.382(12) . ?
C223 H223 0.95 . ?
C224 C225 1.35(3) . ?
C224 H224 0.95 . ?
C225 C226 1.40(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C231 C232 1.34(2) . ?
C231 C236 1.41(4) . ?
C232 C233 1.42(2) . ?
C232 H232 0.95 . ?
C233 C234 1.40(3) . ?
C233 H233 0.95 . ?
C234 C235 1.35(4) . ?
C234 H234 0.95 . ?
C235 C236 1.37(3) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C241 C242 1.40(3) . ?
C241 C246 1.49(2) . ?
C242 C243 1.370(13) . ?
C242 H242 0.95 . ?
C243 C244 1.378(12) . ?
C243 H243 0.95 . ?
C244 C245 1.41(3) . ?
C244 H244 0.95 . ?
C245 C246 1.37(3) . ?
C245 H245 0.95 . ?
C246 H246 0.95 . ?
C1 C2 1.192(3) . ?
C2 C3 1.400(4) . ?
C3 C3 1.376(6) 7_556 ?
C3 C31 1.459(4) . ?
C31 N31 1.134(4) . ?
C101 C102 1.428(3) . ?
C101 C105 1.445(3) . ?
C101 C106 1.504(3) . ?
C102 C103 1.436(3) . ?
C102 C107 1.507(3) . ?
C103 C104 1.440(3) . ?
C103 C108 1.504(3) . ?
C104 C105 1.421(3) . ?
C104 C109 1.501(3) . ?
C105 C100 1.500(3) . ?
C106 H10C 0.98 . ?
C106 H10D 0.98 . ?
C106 H10E 0.98 . ?
C107 H10F 0.98 . ?
C107 H10G 0.98 . ?
C107 H10H 0.98 . ?
C108 H10I 0.98 . ?
C108 H10J 0.98 . ?
C108 H10K 0.98 . ?
C109 H10L 0.98 . ?
C109 H10M 0.98 . ?
C109 H10N 0.98 . ?
C100 H10O 0.98 . ?
C100 H10P 0.98 . ?
C100 H10Q 0.98 . ?
P F5 1.528(5) 2_556 ?
P F5 1.528(5) . ?
P F3 1.567(6) 2_556 ?
P F3 1.567(6) . ?
P F2 1.575(6) 2_556 ?
P F2 1.575(6) . ?
P F4 1.619(4) . ?
P F4 1.619(4) 2_556 ?
P F1 1.634(6) . ?
P F1 1.634(6) 2_556 ?
P F6 1.641(6) . ?
P F6 1.641(6) 2_556 ?
