#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/38/7013897.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_7013897
loop_
_publ_author_name
'Bruce, Michael I.'
'Ellis, Benjamin G.'
'Gaudio, Maryka'
'Lapinte, Claude'
'Melino, Giovanni'
'Paul, Frédéric'
'Skelton, Brian W.'
'Smith, Mark E.'
'Toupet, Loic'
'White, Allan H.'
_publ_section_title
;
 Preparation, structures and some reactions of novel diynyl complexes
 of iron and ruthenium.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1601
_journal_page_last               1609
_journal_paper_doi               10.1039/b316297b
_journal_year                    2004
_chemical_formula_moiety         'C43 H48 P2 Ru1 Si1'
_chemical_formula_sum            'C43 H48 P2 Ru Si'
_chemical_formula_weight         755.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             01-06-04
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.9770(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.6527(8)
_cell_length_b                   13.9997(7)
_cell_length_c                   18.9093(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.2
_cell_measurement_theta_min      2.4
_cell_volume                     3869.0(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_av_sigmaI/netI    .095
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80261
_diffrn_reflns_theta_full        36.0
_diffrn_reflns_theta_max         37.6
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .547
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.312
_refine_diff_density_min         -.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .967
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     616
_refine_ls_number_reflns         14141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .033
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .034
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         13.944
_reflns_Friedel_coverage         0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -32
_reflns_number_gt                14141
_reflns_number_total             20314
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b316297b.txt
_cod_data_source_block           br807
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C43 H48 P2 Ru1 Si1'
_cod_database_code               7013897
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru .050788(7) .208685(7) .228924(5) .01513(4) Uani ? ? 1.00000 ? ?
P1 -.00955(2) .12920(2) .117993(18) .01711(13) Uani ? ? 1.00000 ? ?
C111 -.12946(9) .08956(10) .08563(7) .0201(5) Uani ? ? 1.00000 ? ?
C112 -.16477(10) .02655(11) .02483(8) .0251(6) Uani ? ? 1.00000 ? ?
C113 -.25254(10) -.01053(12) .00566(9) .0299(7) Uani ? ? 1.00000 ? ?
C114 -.30625(10) .01636(13) .04671(9) .0346(7) Uani ? ? 1.00000 ? ?
C115 -.27317(11) .08066(14) .10549(10) .0370(8) Uani ? ? 1.00000 ? ?
C116 -.18472(10) .11657(12) .12540(8) .0279(6) Uani ? ? 1.00000 ? ?
C121 -.00244(9) .17945(9) .03101(7) .0191(5) Uani ? ? 1.00000 ? ?
C122 .08190(10) .18561(10) .02154(8) .0225(5) Uani ? ? 1.00000 ? ?
C123 .08743(10) .22262(11) -.04503(8) .0264(6) Uani ? ? 1.00000 ? ?
C124 .00981(11) .25638(11) -.10183(8) .0279(6) Uani ? ? 1.00000 ? ?
C125 -.07393(11) .25327(11) -.09225(8) .0272(6) Uani ? ? 1.00000 ? ?
C126 -.07997(10) .21497(10) -.02652(8) .0236(5) Uani ? ? 1.00000 ? ?
C10 .04898(9) .01284(10) .13005(8) .0208(5) Uani ? ? 1.00000 ? ?
C20 .04375(11) -.03345(10) .20185(8) .0251(6) Uani ? ? 1.00000 ? ?
P2 .05748(2) .05839(2) .276716(19) .01809(13) Uani ? ? 1.00000 ? ?
C211 -.02962(9) .02766(10) .31741(8) .0226(5) Uani ? ? 1.00000 ? ?
C212 -.11534(11) -.01038(13) .27544(9) .0339(7) Uani ? ? 1.00000 ? ?
C213 -.18261(13) -.02043(16) .30674(11) .0457(9) Uani ? ? 1.00000 ? ?
C214 -.16681(13) .00860(15) .38025(11) .0445(9) Uani ? ? 1.00000 ? ?
C215 -.08190(12) .04508(13) .42318(10) .0339(7) Uani ? ? 1.00000 ? ?
C216 -.01419(10) .05372(11) .39231(8) .0263(6) Uani ? ? 1.00000 ? ?
C221 .15989(9) .01728(9) .35389(7) .0206(5) Uani ? ? 1.00000 ? ?
C222 .23276(10) .07831(10) .38883(8) .0229(5) Uani ? ? 1.00000 ? ?
C223 .30846(10) .04549(11) .44923(8) .0269(6) Uani ? ? 1.00000 ? ?
C224 .31164(11) -.04781(12) .47421(9) .0297(6) Uani ? ? 1.00000 ? ?
C225 .23986(11) -.10948(11) .43889(9) .0327(7) Uani ? ? 1.00000 ? ?
C226 .16431(11) -.07719(11) .37910(9) .0292(6) Uani ? ? 1.00000 ? ?
C1 .17043(9) .18457(9) .21827(7) .0190(5) Uani ? ? 1.00000 ? ?
C2 .24562(9) .17903(10) .21155(8) .0219(5) Uani ? ? 1.00000 ? ?
C3 .32750(10) .17616(10) .20048(8) .0230(5) Uani ? ? 1.00000 ? ?
C4 .39984(11) .17467(12) .18958(9) .0293(6) Uani ? ? 1.00000 ? ?
Si .50263(3) .16153(3) .16644(3) .02824(18) Uani ? ? 1.00000 ? ?
C41 .51511(15) .03268(14) .15020(16) .0461(10) Uani ? ? 1.00000 ? ?
C42 .4908(3) .2307(3) .0797(2) .086(2) Uani ? ? 1.00000 ? ?
C43 .60522(17) .2052(3) .2451(2) .0788(18) Uani ? ? 1.00000 ? ?
C01 .04437(10) .36625(9) .20903(8) .0222(5) Uani ? ? 1.00000 ? ?
C011 .06586(15) .41790(13) .14758(11) .0373(8) Uani ? ? 1.00000 ? ?
C02 -.04438(9) .33558(10) .20533(8) .0221(5) Uani ? ? 1.00000 ? ?
C021 -.13079(12) .35481(14) .13928(10) .0358(8) Uani ? ? 1.00000 ? ?
C03 -.03676(9) .29810(9) .27727(8) .0221(5) Uani ? ? 1.00000 ? ?
C031 -.11402(13) .27271(13) .30327(11) .0337(8) Uani ? ? 1.00000 ? ?
C04 .05793(10) .30642(9) .32619(8) .0228(5) Uani ? ? 1.00000 ? ?
C041 .09385(15) .28916(13) .40993(9) .0352(7) Uani ? ? 1.00000 ? ?
C05 .10659(10) .34995(9) .28411(8) .0230(5) Uani ? ? 1.00000 ? ?
C051 .20439(12) .38244(13) .31362(12) .0359(8) Uani ? ? 1.00000 ? ?
H112 -.1292(11) .0103(12) -.0035(9) .028(4) Uiso ? ? 1.00000 ? ?
H113 -.2749(12) -.0557(13) -.0350(10) .031(5) Uiso ? ? 1.00000 ? ?
H114 -.3678(14) -.0099(14) .0326(11) .047(6) Uiso ? ? 1.00000 ? ?
H115 -.3072(14) .1031(15) .1342(11) .053(6) Uiso ? ? 1.00000 ? ?
H116 -.1623(13) .1594(13) .1663(10) .038(5) Uiso ? ? 1.00000 ? ?
H122 .1357(12) .1652(12) .0600(9) .026(4) Uiso ? ? 1.00000 ? ?
H123 .1443(12) .2241(12) -.0509(10) .033(5) Uiso ? ? 1.00000 ? ?
H124 .0109(12) .2808(12) -.1453(10) .032(5) Uiso ? ? 1.00000 ? ?
H125 -.1259(14) .2791(13) -.1306(11) .046(6) Uiso ? ? 1.00000 ? ?
H126 -.1345(12) .2122(11) -.0213(10) .026(4) Uiso ? ? 1.00000 ? ?
H10a .0189(11) -.0268(12) .0839(9) .026(4) Uiso ? ? 1.00000 ? ?
H10b .1108(12) .0247(12) .1357(9) .027(4) Uiso ? ? 1.00000 ? ?
H20a .0888(13) -.0798(13) .2226(10) .037(5) Uiso ? ? 1.00000 ? ?
H20b -.0144(13) -.0661(13) .1908(10) .041(5) Uiso ? ? 1.00000 ? ?
H212 -.1287(12) -.0333(13) .2235(10) .039(5) Uiso ? ? 1.00000 ? ?
H213 -.2425(15) -.0490(15) .2754(12) .060(6) Uiso ? ? 1.00000 ? ?
H214 -.2125(14) -.0003(14) .4020(11) .048(6) Uiso ? ? 1.00000 ? ?
H215 -.0688(12) .0646(13) .4737(10) .038(5) Uiso ? ? 1.00000 ? ?
H216 .0448(13) .0758(13) .4216(10) .040(5) Uiso ? ? 1.00000 ? ?
H222 .2304(11) .1424(12) .3699(9) .024(4) Uiso ? ? 1.00000 ? ?
H223 .3551(12) .0857(12) .4698(9) .026(4) Uiso ? ? 1.00000 ? ?
H224 .3640(12) -.0657(12) .5119(10) .032(5) Uiso ? ? 1.00000 ? ?
H225 .2403(12) -.1730(13) .4553(10) .033(5) Uiso ? ? 1.00000 ? ?
H226 .1179(13) -.1219(13) .3556(10) .040(5) Uiso ? ? 1.00000 ? ?
H41a .560(2) .020(2) .1359(16) .103(10) Uiso ? ? 1.00000 ? ?
H41b .458(2) .006(2) .1139(15) .090(9) Uiso ? ? 1.00000 ? ?
H41c .5216(17) .0002(18) .1951(16) .077(8) Uiso ? ? 1.00000 ? ?
H42a .539(2) .2188(19) .0606(16) .090(9) Uiso ? ? 1.00000 ? ?
H42b .478(2) .286(2) .079(2) .108(12) Uiso ? ? 1.00000 ? ?
H42c .438(2) .203(2) .0443(17) .091(13) Uiso ? ? 1.00000 ? ?
H43a .6564(19) .2013(17) .2329(15) .083(9) Uiso ? ? 1.00000 ? ?
H43b .606(2) .159(2) .2787(17) .100(13) Uiso ? ? 1.00000 ? ?
H43c .6014(18) .262(2) .2631(15) .077(8) Uiso ? ? 1.00000 ? ?
H011a .0609(14) .4874(16) .1525(11) .053(6) Uiso ? ? 1.00000 ? ?
H011b .0286(16) .4009(16) .0980(13) .063(7) Uiso ? ? 1.00000 ? ?
H011c .1265(16) .4082(16) .1515(12) .062(7) Uiso ? ? 1.00000 ? ?
H021a -.1372(13) .4219(14) .1357(10) .038(5) Uiso ? ? 1.00000 ? ?
H021b -.1847(14) .3265(15) .1454(11) .045(6) Uiso ? ? 1.00000 ? ?
H021c -.1298(13) .3275(14) .0942(11) .042(5) Uiso ? ? 1.00000 ? ?
H031a -.1275(15) .3225(16) .3298(12) .061(7) Uiso ? ? 1.00000 ? ?
H031b -.1145(16) .2138(16) .3214(13) .059(7) Uiso ? ? 1.00000 ? ?
H031c -.1764(17) .2645(18) .2591(14) .076(8) Uiso ? ? 1.00000 ? ?
H041a .0863(14) .3419(15) .4349(12) .050(6) Uiso ? ? 1.00000 ? ?
H041b .1539(17) .2763(16) .4303(13) .065(8) Uiso ? ? 1.00000 ? ?
H041c .0658(17) .2385(19) .4256(14) .072(8) Uiso ? ? 1.00000 ? ?
H051a .2067(13) .4489(15) .3210(11) .041(5) Uiso ? ? 1.00000 ? ?
H051b .2338(15) .3722(15) .2786(12) .056(6) Uiso ? ? 1.00000 ? ?
H051c .2374(16) .3568(17) .3610(13) .066(7) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 172 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 192 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Si ? 0 4 .072 .071 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 4 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Ru P2 . . . 81.838(12) ?
P1 Ru C1 . . . 85.30(4) ?
P1 Ru C01 . . . 110.56(4) ?
P1 Ru C02 . . . 100.20(3) ?
P1 Ru C03 . . . 122.13(3) ?
P1 Ru C04 . . . 159.13(4) ?
P1 Ru C05 . . . 145.37(4) ?
P2 Ru C1 . . . 88.40(4) ?
P2 Ru C01 . . . 166.40(4) ?
P2 Ru C02 . . . 137.62(4) ?
P2 Ru C03 . . . 107.31(4) ?
P2 Ru C04 . . . 104.73(4) ?
P2 Ru C05 . . . 132.05(3) ?
C1 Ru C01 . . . 97.94(6) ?
C1 Ru C02 . . . 133.96(6) ?
C1 Ru C03 . . . 149.43(5) ?
C1 Ru C04 . . . 114.32(5) ?
C1 Ru C05 . . . 88.45(5) ?
C01 Ru C02 . . . 37.17(5) ?
C01 Ru C03 . . . 61.78(6) ?
C01 Ru C04 . . . 61.70(5) ?
C01 Ru C05 . . . 36.92(4) ?
C02 Ru C03 . . . 36.57(5) ?
C02 Ru C04 . . . 61.44(5) ?
C02 Ru C05 . . . 61.41(5) ?
C03 Ru C04 . . . 37.10(5) ?
C03 Ru C05 . . . 61.45(5) ?
C04 Ru C05 . . . 36.61(6) ?
Ru P1 C111 . . . 119.66(5) ?
Ru P1 C121 . . . 120.36(4) ?
Ru P1 C10 . . . 107.24(4) ?
C111 P1 C121 . . . 101.55(6) ?
C111 P1 C10 . . . 100.22(6) ?
C121 P1 C10 . . . 105.29(7) ?
P1 C111 C112 . . . 121.37(12) ?
P1 C111 C116 . . . 119.85(10) ?
C112 C111 C116 . . . 118.61(13) ?
C111 C112 C113 . . . 120.90(16) ?
C111 C112 H112 . . . 119.2(9) ?
C113 C112 H112 . . . 119.9(9) ?
C112 C113 C114 . . . 119.60(15) ?
C112 C113 H113 . . . 119.8(12) ?
C114 C113 H113 . . . 120.6(12) ?
C113 C114 C115 . . . 120.07(16) ?
C113 C114 H114 . . . 118.9(13) ?
C115 C114 H114 . . . 121.0(13) ?
C114 C115 C116 . . . 120.25(18) ?
C114 C115 H115 . . . 123.8(12) ?
C116 C115 H115 . . . 115.9(12) ?
C111 C116 C115 . . . 120.53(15) ?
C111 C116 H116 . . . 119.9(13) ?
C115 C116 H116 . . . 119.6(13) ?
P1 C121 C122 . . . 120.25(9) ?
P1 C121 C126 . . . 121.39(12) ?
C122 C121 C126 . . . 118.34(13) ?
C121 C122 C123 . . . 120.42(12) ?
C121 C122 H122 . . . 120.6(13) ?
C123 C122 H122 . . . 118.9(13) ?
C122 C123 C124 . . . 120.45(16) ?
C122 C123 H123 . . . 119.0(11) ?
C124 C123 H123 . . . 120.5(11) ?
C123 C124 C125 . . . 119.71(16) ?
C123 C124 H124 . . . 122.8(12) ?
C125 C124 H124 . . . 117.5(12) ?
C124 C125 C126 . . . 119.99(13) ?
C124 C125 H125 . . . 118.8(15) ?
C126 C125 H125 . . . 121.2(15) ?
C121 C126 C125 . . . 121.03(15) ?
C121 C126 H126 . . . 119.6(10) ?
C125 C126 H126 . . . 119.3(10) ?
P1 C10 C20 . . . 107.55(11) ?
P1 C10 H10a . . . 109.0(9) ?
P1 C10 H10b . . . 107.5(10) ?
C20 C10 H10a . . . 112.4(10) ?
C20 C10 H10b . . . 110.5(10) ?
H10a C10 H10b . . . 109.8(15) ?
C10 C20 P2 . . . 110.63(10) ?
C10 C20 H20a . . . 113.2(14) ?
C10 C20 H20b . . . 110.5(11) ?
P2 C20 H20a . . . 107.2(11) ?
P2 C20 H20b . . . 109.4(13) ?
H20a C20 H20b . . . 105.7(16) ?
Ru P2 C20 . . . 111.03(5) ?
Ru P2 C211 . . . 116.49(5) ?
Ru P2 C221 . . . 120.61(4) ?
C20 P2 C211 . . . 104.75(7) ?
C20 P2 C221 . . . 102.60(6) ?
C211 P2 C221 . . . 99.29(7) ?
P2 C211 C212 . . . 123.80(12) ?
P2 C211 C216 . . . 118.53(10) ?
C212 C211 C216 . . . 117.24(16) ?
C211 C212 C213 . . . 121.18(16) ?
C211 C212 H212 . . . 120.7(12) ?
C213 C212 H212 . . . 118.1(12) ?
C212 C213 C214 . . . 120.60(17) ?
C212 C213 H213 . . . 118.8(15) ?
C214 C213 H213 . . . 120.6(15) ?
C213 C214 C215 . . . 119.1(2) ?
C213 C214 H214 . . . 120.3(11) ?
C215 C214 H214 . . . 120.5(11) ?
C214 C215 C216 . . . 120.26(17) ?
C214 C215 H215 . . . 121.0(12) ?
C216 C215 H215 . . . 118.7(12) ?
C211 C216 C215 . . . 121.55(13) ?
C211 C216 H216 . . . 117.3(14) ?
C215 C216 H216 . . . 121.1(14) ?
P2 C221 C222 . . . 121.42(10) ?
P2 C221 C226 . . . 119.39(10) ?
C222 C221 C226 . . . 119.18(11) ?
C221 C222 C223 . . . 119.90(13) ?
C221 C222 H222 . . . 118.8(8) ?
C223 C222 H222 . . . 121.3(8) ?
C222 C223 C224 . . . 120.40(13) ?
C222 C223 H223 . . . 118.1(10) ?
C224 C223 H223 . . . 121.5(10) ?
C223 C224 C225 . . . 120.01(13) ?
C223 C224 H224 . . . 116.2(11) ?
C225 C224 H224 . . . 123.7(11) ?
C224 C225 C226 . . . 119.85(14) ?
C224 C225 H225 . . . 121.4(9) ?
C226 C225 H225 . . . 118.7(9) ?
C221 C226 C225 . . . 120.64(13) ?
C221 C226 H226 . . . 122.1(10) ?
C225 C226 H226 . . . 117.2(10) ?
Ru C1 C2 . . . 173.81(12) ?
C1 C2 C3 . . . 176.72(14) ?
C2 C3 C4 . . . 178.88(14) ?
C3 C4 Si . . . 173.76(14) ?
C4 Si C41 . . . 107.03(10) ?
C4 Si C42 . . . 110.03(15) ?
C4 Si C43 . . . 111.02(13) ?
C41 Si C42 . . . 110.18(16) ?
C41 Si C43 . . . 109.95(14) ?
C42 Si C43 . . . 108.63(18) ?
Si C41 H41a . . . 114(2) ?
Si C41 H41b . . . 111.1(17) ?
Si C41 H41c . . . 107.9(17) ?
H41a C41 H41b . . . 110(3) ?
H41a C41 H41c . . . 111(3) ?
H41b C41 H41c . . . 103(2) ?
Si C42 H42a . . . 113.6(16) ?
Si C42 H42b . . . 118(3) ?
Si C42 H42c . . . 101(2) ?
H42a C42 H42b . . . 113(3) ?
H42a C42 H42c . . . 105(3) ?
H42b C42 H42c . . . 103(3) ?
Si C43 H43a . . . 111.3(15) ?
Si C43 H43b . . . 96.7(18) ?
Si C43 H43c . . . 116.8(16) ?
H43a C43 H43b . . . 110(3) ?
H43a C43 H43c . . . 110(3) ?
H43b C43 H43c . . . 111(3) ?
Ru C01 C011 . . . 126.53(12) ?
Ru C01 C02 . . . 72.33(8) ?
Ru C01 C05 . . . 72.56(7) ?
C011 C01 C02 . . . 125.97(12) ?
C011 C01 C05 . . . 125.78(14) ?
C02 C01 C05 . . . 107.83(14) ?
C01 C011 H011a . . . 110.8(14) ?
C01 C011 H011b . . . 114.6(16) ?
C01 C011 H011c . . . 111.8(14) ?
H011a C011 H011b . . . 107.6(17) ?
H011a C011 H011c . . . 104.4(19) ?
H011b C011 H011c . . . 107(2) ?
Ru C02 C01 . . . 70.51(8) ?
Ru C02 C021 . . . 129.78(11) ?
Ru C02 C03 . . . 72.38(8) ?
C01 C02 C021 . . . 123.81(14) ?
C01 C02 C03 . . . 108.43(11) ?
C021 C02 C03 . . . 127.16(15) ?
C02 C021 H021a . . . 106.2(10) ?
C02 C021 H021b . . . 112.8(11) ?
C02 C021 H021c . . . 112.3(11) ?
H021a C021 H021b . . . 109.8(18) ?
H021a C021 H021c . . . 112.0(17) ?
H021b C021 H021c . . . 103.8(18) ?
Ru C03 C02 . . . 71.05(9) ?
Ru C03 C031 . . . 132.27(10) ?
Ru C03 C04 . . . 70.98(9) ?
C02 C03 C031 . . . 126.77(12) ?
C02 C03 C04 . . . 107.36(13) ?
C031 C03 C04 . . . 124.85(13) ?
C03 C031 H031a . . . 111.4(16) ?
C03 C031 H031b . . . 117.5(17) ?
C03 C031 H031c . . . 113.5(17) ?
H031a C031 H031b . . . 117(2) ?
H031a C031 H031c . . . 101(2) ?
H031b C031 H031c . . . 94(2) ?
Ru C04 C03 . . . 71.92(8) ?
Ru C04 C041 . . . 130.71(11) ?
Ru C04 C05 . . . 71.61(8) ?
C03 C04 C041 . . . 125.09(16) ?
C03 C04 C05 . . . 108.00(12) ?
C041 C04 C05 . . . 125.99(14) ?
C04 C041 H041a . . . 110.5(13) ?
C04 C041 H041b . . . 115.1(17) ?
C04 C041 H041c . . . 114.5(14) ?
H041a C041 H041b . . . 105(2) ?
H041a C041 H041c . . . 107(2) ?
H041b C041 H041c . . . 104(2) ?
Ru C05 C01 . . . 70.52(7) ?
Ru C05 C04 . . . 71.78(8) ?
Ru C05 C051 . . . 127.68(11) ?
C01 C05 C04 . . . 108.35(12) ?
C01 C05 C051 . . . 124.42(15) ?
C04 C05 C051 . . . 127.01(13) ?
C05 C051 H051a . . . 109.6(12) ?
C05 C051 H051b . . . 112.5(12) ?
C05 C051 H051c . . . 112.4(16) ?
H051a C051 H051b . . . 105(2) ?
H051a C051 H051c . . . 105.1(18) ?
H051b C051 H051c . . . 112(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru P1 . . 2.2610(3) ?
Ru P2 . . 2.2775(4) ?
Ru C1 . . 1.9828(15) ?
Ru C01 . . 2.2339(13) ?
Ru C02 . . 2.2579(14) ?
Ru C03 . . 2.2754(16) ?
Ru C04 . . 2.2628(14) ?
Ru C05 . . 2.2607(13) ?
P1 C111 . . 1.8393(13) ?
P1 C121 . . 1.8285(15) ?
P1 C10 . . 1.8426(14) ?
C111 C112 . . 1.396(2) ?
C111 C116 . . 1.387(2) ?
C112 C113 . . 1.390(2) ?
C112 H112 . . .93(2) ?
C113 C114 . . 1.385(3) ?
C113 H113 . . .959(17) ?
C114 C115 . . 1.379(2) ?
C114 H114 . . .98(2) ?
C115 C116 . . 1.392(2) ?
C115 H115 . . .94(2) ?
C116 H116 . . .942(18) ?
C121 C122 . . 1.397(2) ?
C121 C126 . . 1.3995(17) ?
C122 C123 . . 1.392(2) ?
C122 H122 . . .938(15) ?
C123 C124 . . 1.385(2) ?
C123 H123 . . .94(2) ?
C124 C125 . . 1.387(3) ?
C124 H124 . . .90(2) ?
C125 C126 . . 1.388(2) ?
C125 H125 . . .947(18) ?
C126 H126 . . .89(2) ?
C10 C20 . . 1.533(2) ?
C10 H10a . . .998(15) ?
C10 H10b . . .949(18) ?
C20 P2 . . 1.8669(16) ?
C20 H20a . . .935(18) ?
C20 H20b . . .97(2) ?
P2 C211 . . 1.8404(17) ?
P2 C221 . . 1.8318(12) ?
C211 C212 . . 1.397(2) ?
C211 C216 . . 1.397(2) ?
C212 C213 . . 1.387(3) ?
C212 H212 . . .98(2) ?
C213 C214 . . 1.383(3) ?
C213 H213 . . 1.00(2) ?
C214 C215 . . 1.383(2) ?
C214 H214 . . .95(2) ?
C215 C216 . . 1.386(3) ?
C215 H215 . . .94(2) ?
C216 H216 . . .943(17) ?
C221 C222 . . 1.3885(18) ?
C221 C226 . . 1.399(2) ?
C222 C223 . . 1.3967(18) ?
C222 H222 . . .962(17) ?
C223 C224 . . 1.384(2) ?
C223 H223 . . .893(16) ?
C224 C225 . . 1.384(2) ?
C224 H224 . . .908(15) ?
C225 C226 . . 1.387(2) ?
C225 H225 . . .941(19) ?
C226 H226 . . .942(18) ?
C1 C2 . . 1.231(2) ?
C2 C3 . . 1.371(2) ?
C3 C4 . . 1.222(2) ?
C4 Si . . 1.822(2) ?
Si C41 . . 1.852(2) ?
Si C42 . . 1.855(4) ?
Si C43 . . 1.859(3) ?
C41 H41a . . .85(4) ?
C41 H41b . . .98(3) ?
C41 H41c . . .94(3) ?
C42 H42a . . .95(4) ?
C42 H42b . . .80(3) ?
C42 H42c . . .94(3) ?
C43 H43a . . .91(3) ?
C43 H43b . . .90(3) ?
C43 H43c . . .88(3) ?
C01 C011 . . 1.505(3) ?
C01 C02 . . 1.432(2) ?
C01 C05 . . 1.4234(18) ?
C011 H011a . . .98(2) ?
C011 H011b . . .94(2) ?
C011 H011c . . .93(3) ?
C02 C021 . . 1.501(2) ?
C02 C03 . . 1.423(2) ?
C021 H021a . . .94(2) ?
C021 H021b . . .98(2) ?
C021 H021c . . .94(2) ?
C03 C031 . . 1.502(3) ?
C03 C04 . . 1.4438(18) ?
C031 H031a . . .93(2) ?
C031 H031b . . .89(2) ?
C031 H031c . . 1.04(2) ?
C04 C041 . . 1.498(2) ?
C04 C05 . . 1.421(2) ?
C041 H041a . . .91(2) ?
C041 H041b . . .90(3) ?
C041 H041c . . .94(3) ?
C05 C051 . . 1.500(2) ?
C051 H051a . . .94(2) ?
C051 H051b . . .94(3) ?
C051 H051c . . .93(2) ?
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
? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
