#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322414.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_4322414
loop_
_publ_author_name
'Lutz H. Gade'
'Martin Schubart'
'Bernd Findeis'
'Sylvie Fabre'
'Izoldi Bezougli'
'Matthias Lutz'
'Ian J. Scowen'
'Mary McPartlin'
_publ_section_title
;
 Synthesis and Reactivity of Early-Late Heterodinuclear Complexes
 Stabilized by a Trisilylsilane-Based Tripodal Amido Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5282
_journal_page_last               5294
_journal_paper_doi               10.1021/ic990562n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C37 H50 N4 O2 Ru Si4 Ti'
_chemical_formula_weight         844.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.554(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.815(2)
_cell_length_b                   37.894(9)
_cell_length_c                   20.798(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8379(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   SHELXTL
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         14744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.331
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+19.6040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                9231
_reflns_number_total             14744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990562n_4.cif
_cod_data_source_block           sm172
_cod_original_cell_volume        8380(3)
_cod_database_code               4322414
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22716(5) 0.424197(15) 0.33919(2) 0.03158(15) Uani 1 1 d . . .
Ti1 Ti 0.35050(10) 0.50377(3) 0.24194(5) 0..0266(3) Uani 1 1 d . . .
Si1 Si 0.37008(18) 0.57838(5) 0.17843(9) 0.0350(4) Uani 1 1 d . . .
Si2 Si 0.55373(17) 0.55001(5) 0.33417(9) 0.0306(4) Uani 1 1 d . . .
Si3 Si 0.60021(19) 0.50541(5) 0.18312(10) 0.0387(5) Uani 1 1 d . . .
Si4 Si 0.57262(18) 0.56115(5) 0.22598(9) 0.0315(4) Uani 1 1 d . . .
N1 N 0.2797(5) 0.54019(14) 0.1775(2) 0.0316(13) Uani 1 1 d . . .
N2 N 0.4058(5) 0.52972(14) 0.3258(2) 0.0278(12) Uani 1 1 d . . .
N3 N 0.4932(5) 0.48014(14) 0.2172(3) 0.0315(13) Uani 1 1 d . . .
N4 N 0.2007(5) 0.47208(14) 0.2178(2) 0.0296(13) Uani 1 1 d . . .
O8 O 0.1942(6) 0.36946(15) 0.2331(3) 0.0672(17) Uani 1 1 d . . .
O9 O -0.0510(6) 0.4370(2) 0.3203(3) 0.103(3) Uani 1 1 d . . .
O8X O 0.1313(7) 0.12634(16) 0.5849(3) 0.0743(19) Uani 1 1 d . . .
O9X O 0.3799(6) 0.1885(2) 0.4863(4) 0.102(3) Uani 1 1 d . . .
C1 C 0.6941(7) 0.5955(2) 0.2168(4) 0.055(2) Uani 1 1 d . . .
H11 H 0.7760 0.5871 0.2365 0.082 Uiso 1 1 calc R . .
H12 H 0.6761 0.6169 0.2381 0.082 Uiso 1 1 calc R . .
H13 H 0.6920 0.6000 0.1712 0.082 Uiso 1 1 calc R . .
C2 C 0.3740(8) 0.5962(2) 0.0952(3) 0.052(2) Uani 1 1 d . . .
H21 H 0.4302 0.6160 0.0987 0.079 Uiso 1 1 calc R . .
H22 H 0.2911 0.6036 0.0750 0.079 Uiso 1 1 calc R . .
H23 H 0.4028 0.5782 0.0690 0.079 Uiso 1 1 calc R . .
C3 C 0.3044(7) 0.61374(19) 0.2255(4) 0.0471(19) Uani 1 1 d . . .
H31 H 0.2244 0.6213 0.2014 0.071 Uiso 1 1 calc R . .
H32 H 0.3612 0.6334 0.2319 0.071 Uiso 1 1 calc R . .
H33 H 0.2938 0.6046 0.2672 0.071 Uiso 1 1 calc R . .
C4 C 0.5612(6) 0.59369(19) 0.3768(3) 0.0404(18) Uani 1 1 d . . .
H41 H 0.6398 0.6050 0.3747 0.061 Uiso 1 1 calc R . .
H42 H 0.5543 0.5902 0.4217 0.061 Uiso 1 1 calc R . .
H43 H 0.4932 0.6083 0.3558 0.061 Uiso 1 1 calc R . .
C5 C 0.6848(6) 0.5224(2) 0.3793(3) 0.0417(18) Uani 1 1 d . . .
H51 H 0.7639 0.5332 0.3764 0.063 Uiso 1 1 calc R . .
H52 H 0.6811 0.4993 0.3602 0.063 Uiso 1 1 calc R . .
H53 H 0.6767 0.5206 0.4243 0.063 Uiso 1 1 calc R . .
C6 C 0.7652(7) 0.4898(2) 0.2123(4) 0.058(2) Uani 1 1 d . . .
H61 H 0.7855 0.4916 0.2591 0.087 Uiso 1 1 calc R . .
H62 H 0.8222 0.5041 0.1933 0.087 Uiso 1 1 calc R . .
H63 H 0.7725 0.4657 0.1996 0.087 Uiso 1 1 calc R . .
C7 C 0.5625(9) 0.5015(2) 0.0915(4) 0.070(3) Uani 1 1 d . . .
H71 H 0.6191 0.5160 0.0726 0.105 Uiso 1 1 calc R . .
H72 H 0.4776 0.5091 0.0760 0.105 Uiso 1 1 calc R . .
H73 H 0.5714 0.4774 0.0791 0.105 Uiso 1 1 calc R . .
C11 C 0.1602(6) 0.54205(17) 0.1364(3) 0.0307(15) Uani 1 1 d . . .
C12 C 0.1476(7) 0.5379(2) 0.0686(3) 0.047(2) Uani 1 1 d . . .
H12 H 0.2184 0.5328 0.0507 0.056 Uiso 1 1 calc R . .
C13 C 0.0325(7) 0.5410(2) 0.0280(4) 0.055(2) Uani 1 1 d . . .
H13 H 0.0270 0.5374 -0.0167 0.066 Uiso 1 1 calc R . .
C14 C -0.0746(7) 0.5495(2) 0.0516(4) 0.050(2) Uani 1 1 d . . .
C15 C -0.0638(7) 0.5538(2) 0.1179(4) 0.0456(19) Uani 1 1 d . . .
H15 H -0.1350 0.5590 0.1353 0.055 Uiso 1 1 calc R . .
C16 C 0.0524(6) 0.55032(19) 0.1598(3) 0.0384(18) Uani 1 1 d . . .
H16 H 0.0572 0.5537 0.2045 0.046 Uiso 1 1 calc R . .
C17 C -0.2013(4) 0.5535(3) 0.00625(19) 0.072(3) Uani 1 1 d . . .
H17A H -0.2552 0.5682 0.0268 0.108 Uiso 1 1 calc R . .
H17B H -0.2392 0.5307 -0.0026 0.108 Uiso 1 1 calc R . .
H17C H -0.1894 0.5642 -0.0340 0.108 Uiso 1 1 calc R . .
C21 C 0.3293(4) 0.53461(13) 0.37224(19) 0.0317(15) Uani 1 1 d R . .
C22 C 0.1994(4) 0.53447(13) 0.35505(19) 0.0359(17) Uani 1 1 d R . .
H22 H 0.1632 0.5323 0.3111 0.043 Uiso 1 1 calc R . .
C23 C 0.1211(6) 0.53750(19) 0.4004(3) 0.0388(17) Uani 1 1 d . . .
H23 H 0.0343 0.5371 0.3863 0.047 Uiso 1 1 calc R . .
C24 C 0.1696(7) 0.54118(18) 0.4665(3) 0.0374(17) Uani 1 1 d . . .
C25 C 0.2986(7) 0.54207(18) 0.4846(3) 0.0379(17) Uani 1 1 d . . .
H25 H 0.3339 0.5454 0.5285 0.045 Uiso 1 1 calc R . .
C26 C 0.3772(6) 0.53822(17) 0.4397(3) 0.0323(16) Uani 1 1 d . . .
H26 H 0.4638 0.5380 0.4543 0.039 Uiso 1 1 calc R . .
C27 C 0.0853(7) 0.5439(2) 0.5171(3) 0.049(2) Uani 1 1 d . . .
H27A H 0.1034 0.5654 0.5414 0.073 Uiso 1 1 calc R . .
H27B H 0.1004 0.5242 0.5464 0.073 Uiso 1 1 calc R . .
H27C H -0.0011 0.5439 0.4955 0.073 Uiso 1 1 calc R . .
C31 C 0.5076(6) 0.44278(17) 0.2156(3) 0.0306(15) Uani 1 1 d . . .
C32 C 0.5912(7) 0.4255(2) 0.2634(3) 0.0439(18) Uani 1 1 d . . .
H32 H 0.6354 0.4383 0.2984 0.053 Uiso 1 1 calc R . .
C33 C 0.6105(8) 0.3894(2) 0.2603(4) 0.051(2) Uani 1 1 d . . .
H33 H 0.6685 0.3786 0.2928 0.061 Uiso 1 1 calc R . .
C34 C 0.5457(7) 0.3694(2) 0.2101(4) 0.0444(19) Uani 1 1 d . . .
C35 C 0.4608(7) 0.3867(2) 0.1633(4) 0.049(2) Uani 1 1 d . . .
H35 H 0.4145 0.3738 0.1292 0.059 Uiso 1 1 calc R . .
C36 C 0.4420(6) 0.4227(2) 0.1653(4) 0.0425(18) Uani 1 1 d . . .
H36 H 0.3847 0.4335 0.1325 0.051 Uiso 1 1 calc R . .
C37 C 0.5707(8) 0.3303(2) 0.2055(4) 0.060(2) Uani 1 1 d . . .
H37A H 0.5509 0.3185 0.2433 0.089 Uiso 1 1 calc R . .
H37B H 0.6578 0.3266 0.2036 0.089 Uiso 1 1 calc R . .
H37C H 0.5193 0.3209 0.1668 0.089 Uiso 1 1 calc R . .
C41 C 0.2529(6) 0.46264(17) 0.2747(3) 0.0281(15) Uani 1 1 d . . .
C42 C 0.0916(6) 0.45792(19) 0.1731(3) 0.0403(18) Uani 1 1 d . . .
H42A H 0.1158 0.4370 0.1524 0.060 Uiso 1 1 calc R . .
H42B H 0.0610 0.4752 0.1404 0.060 Uiso 1 1 calc R . .
H42C H 0.0266 0.4522 0.1972 0.060 Uiso 1 1 calc R . .
C8 C 0.2066(7) 0.3908(2) 0.2727(3) 0.0450(19) Uani 1 1 d . . .
C9 C 0.0539(8) 0.4334(3) 0.3256(4) 0.061(3) Uani 1 1 d . . .
C45 C 0.3223(8) 0.3904(2) 0.4239(3) 0.050(2) Uani 1 1 d . . .
C46 C 0.4157(8) 0.4086(3) 0.3964(4) 0.054(2) Uani 1 1 d . . .
C47 C 0.3997(7) 0.4450(2) 0.4064(3) 0.048(2) Uani 1 1 d . . .
C48 C 0.2971(8) 0.4498(2) 0.4366(3) 0.046(2) Uani 1 1 d . . .
C49 C 0.2502(8) 0.4162(2) 0.4484(3) 0.047(2) Uani 1 1 d . . .
Ru1X Ru 0.10198(5) 0.178425(15) 0.47475(3) 0.03408(16) Uani 1 1 d . . .
Ti1X Ti 0.00504(10) 0.26398(3) 0.56241(5) 0.0267(3) Uani 1 1 d . . .
Si1X Si -0.00343(18) 0.34048(5) 0.61832(9) 0.0331(4) Uani 1 1 d . . .
Si2X Si -0.16135(19) 0.31192(6) 0.45705(9) 0.0397(5) Uani 1 1 d . . .
Si3X Si -0.25686(18) 0.27452(6) 0.60649(10) 0.0408(5) Uani 1 1 d . . .
Si4X Si -0.20298(18) 0.32664(5) 0.55965(10) 0.0366(5) Uani 1 1 d . . .
N1X N 0.0767(5) 0.30062(14) 0.6258(2) 0.0292(12) Uani 1 1 d . . .
N2X N -0.0213(5) 0.28851(15) 0.4765(2) 0.0324(13) Uani 1 1 d . . .
N3X N -0.1499(5) 0.24516(14) 0.5825(3) 0.0321(13) Uani 1 1 d . . .
N4X N 0.1490(5) 0.23088(14) 0.5903(2) 0.0304(13) Uani 1 1 d . . .
C1X C -0.3199(8) 0.3636(2) 0.5582(5) 0.067(3) Uani 1 1 d . . .
H1X1 H -0.2974 0.3828 0.5324 0.100 Uiso 1 1 calc R . .
H1X2 H -0.3193 0.3717 0.6021 0.100 Uiso 1 1 calc R . .
H1X3 H -0.4025 0.3553 0.5395 0.100 Uiso 1 1 calc R . .
C2X C -0.0164(7) 0.3595(2) 0.6992(4) 0.052(2) Uani 1 1 d . . .
H2X1 H -0.0575 0.3820 0.6930 0.078 Uiso 1 1 calc R . .
H2X2 H 0.0662 0.3625 0.7250 0.078 Uiso 1 1 calc R . .
H2X3 H -0.0645 0.3439 0.7214 0.078 Uiso 1 1 calc R . .
C3X C 0.0798(7) 0.3741(2) 0.5752(4) 0.052(2) Uani 1 1 d . . .
H3X1 H 0.1572 0.3808 0.6030 0.078 Uiso 1 1 calc R . .
H3X2 H 0.0273 0.3945 0.5653 0.078 Uiso 1 1 calc R . .
H3X3 H 0.0974 0.3641 0.5354 0.078 Uiso 1 1 calc R . .
C4X C -0.1407(8) 0.3539(2) 0.4120(4) 0.062(2) Uani 1 1 d . . .
H4X1 H -0.2084 0.3698 0.4152 0.092 Uiso 1 1 calc R . .
H4X2 H -0.1409 0.3487 0.3668 0.092 Uiso 1 1 calc R . .
H4X3 H -0.0621 0.3647 0.4309 0.092 Uiso 1 1 calc R . .
C5X C -0.2897(7) 0.2858(3) 0.4064(4) 0.070(3) Uani 1 1 d . . .
H5X1 H -0.2641 0.2787 0.3665 0.105 Uiso 1 1 calc R . .
H5X2 H -0.3643 0.3000 0.3964 0.105 Uiso 1 1 calc R . .
H5X3 H -0.3068 0.2652 0.4302 0.105 Uiso 1 1 calc R . .
C6X C -0.4249(7) 0.2627(2) 0.5741(4) 0.062(2) Uani 1 1 d . . .
H6X1 H -0.4786 0.2814 0.5834 0.093 Uiso 1 1 calc R . .
H6X2 H -0.4457 0.2413 0.5947 0.093 Uiso 1 1 calc R . .
H6X3 H -0.4363 0.2591 0.5277 0.093 Uiso 1 1 calc R . .
C7X C -0.2373(8) 0.2755(2) 0.6977(4) 0.061(2) Uani 1 1 d . . .
H7X1 H -0.2630 0.2532 0.7130 0.092 Uiso 1 1 calc R . .
H7X2 H -0.2883 0.2940 0.7105 0.092 Uiso 1 1 calc R . .
H7X3 H -0.1507 0.2797 0.7163 0.092 Uiso 1 1 calc R . .
C11X C 0.1875(6) 0.29938(16) 0.6743(3) 0.0277(15) Uani 1 1 d . . .
C52 C 0.1855(7) 0.2858(2) 0.7359(3) 0.0399(18) Uani 1 1 d . . .
H52 H 0.1106 0.2767 0.7450 0.048 Uiso 1 1 calc R . .
C53 C 0.2926(7) 0.2853(2) 0.7843(3) 0.0395(18) Uani 1 1 d . . .
H53 H 0.2877 0.2760 0.8252 0.047 Uiso 1 1 calc R . .
C54 C 0.4056(6) 0.29814(17) 0.7733(3) 0.0343(16) Uani 1 1 d . . .
C55 C 0.4073(6) 0.31193(19) 0.7120(3) 0.0378(17) Uani 1 1 d . . .
H55 H 0.4827 0.3206 0.7029 0.045 Uiso 1 1 calc R . .
C56 C 0.3011(6) 0.31326(18) 0.6637(3) 0.0353(16) Uani 1 1 d . . .
H56 H 0.3057 0.3236 0.6236 0.042 Uiso 1 1 calc R . .
C57 C 0.5215(7) 0.2970(2) 0.8261(4) 0.060(2) Uani 1 1 d . . .
H57A H 0.5200 0.3165 0.8555 0.091 Uiso 1 1 calc R . .
H57B H 0.5951 0.2986 0.8066 0.091 Uiso 1 1 calc R . .
H57C H 0.5231 0.2752 0.8499 0.091 Uiso 1 1 calc R . .
C21X C 0.0715(6) 0.29105(17) 0.4382(3) 0.0293(15) Uani 1 1 d . . .
C62 C 0.0455(7) 0.29461(19) 0.3701(3) 0.0378(17) Uani 1 1 d . . .
H62 H -0.0380 0.2945 0.3487 0.045 Uiso 1 1 calc R . .
C63 C 0.1379(7) 0.29823(19) 0.3337(3) 0.0405(18) Uani 1 1 d . . .
H63 H 0.1156 0.3004 0.2885 0.049 Uiso 1 1 calc R . .
C64 C 0.2635(7) 0.29872(19) 0.3622(3) 0.0388(17) Uani 1 1 d . . .
C65 C 0.2915(6) 0.29426(18) 0.4294(3) 0.0361(17) Uani 1 1 d . . .
H65 H 0.3753 0.2936 0.4501 0.043 Uiso 1 1 calc R . .
C66 C 0.1986(6) 0.29077(18) 0.4664(3) 0.0350(16) Uani 1 1 d . . .
H66 H 0.2215 0.2882 0.5115 0.042 Uiso 1 1 calc R . .
C67 C 0.3666(7) 0.3043(2) 0.3223(4) 0.050(2) Uani 1 1 d . . .
H67A H 0.4167 0.2833 0.3239 0.075 Uiso 1 1 calc R . .
H67B H 0.4188 0.3237 0.3402 0.075 Uiso 1 1 calc R . .
H67C H 0.3292 0.3094 0.2778 0.075 Uiso 1 1 calc R . .
C31X C -0.1711(6) 0.20824(18) 0.5915(3) 0.0331(16) Uani 1 1 d . . .
C72 C -0.2630(7) 0.1895(2) 0.5502(3) 0.0435(19) Uani 1 1 d . . .
H72 H -0.3138 0.2014 0.5162 0.052 Uiso 1 1 calc R . .
C73 C -0.2821(8) 0.1543(2) 0.5574(4) 0.054(2) Uani 1 1 d . . .
H73 H -0.3460 0.1430 0.5288 0.065 Uiso 1 1 calc R . .
C74 C -0.2088(8) 0.1353(2) 0.6058(5) 0.058(2) Uani 1 1 d . . .
C75 C -0.1177(8) 0.1539(3) 0.6485(5) 0.068(3) Uani 1 1 d . . .
H75 H -0.0683 0.1418 0.6829 0.081 Uiso 1 1 calc R . .
C76 C -0.0982(7) 0.1896(2) 0.6416(4) 0.052(2) Uani 1 1 d . . .
H76 H -0.0357 0.2011 0.6707 0.063 Uiso 1 1 calc R . .
C77 C -0.2250(10) 0.0959(2) 0.6134(6) 0.098(4) Uani 1 1 d . . .
H77A H -0.3122 0.0899 0.6003 0.146 Uiso 1 1 calc R . .
H77B H -0.1971 0.0894 0.6584 0.146 Uiso 1 1 calc R . .
H77C H -0.1761 0.0836 0.5865 0.146 Uiso 1 1 calc R . .
C41X C 0.0913(6) 0.21902(18) 0.5365(3) 0.0306(15) Uani 1 1 d . . .
C82 C 0.2604(7) 0.2170(2) 0.6347(3) 0.051(2) Uani 1 1 d . . .
H82A H 0.2393 0.2123 0.6767 0.077 Uiso 1 1 calc R . .
H82B H 0.3269 0.2341 0.6392 0.077 Uiso 1 1 calc R . .
H82C H 0.2875 0.1956 0.6170 0.077 Uiso 1 1 calc R . .
C8X C 0.1208(8) 0.1464(2) 0.5443(4) 0.050(2) Uani 1 1 d . . .
C9X C 0.2753(8) 0.1850(3) 0.4835(4) 0.062(3) Uani 1 1 d . . .
C85 C 0.0300(9) 0.1996(3) 0.3741(4) 0.064(3) Uani 1 1 d . . .
C86 C -0.0668(8) 0.2014(2) 0.4078(4) 0.055(2) Uani 1 1 d . . .
C87 C -0.0972(7) 0.1677(3) 0.4249(4) 0.060(3) Uani 1 1 d . . .
C88 C -0.0151(9) 0.1440(2) 0.3986(4) 0.063(3) Uani 1 1 d . . .
C89 C 0.0621(9) 0.1642(3) 0.3678(4) 0.070(3) Uani 1 1 d . . .
H45 H 0.3111 0.3605 0.4221 0.072(8) Uiso 1 1 d . . .
H46 H 0.4887 0.3934 0.3768 0.072(8) Uiso 1 1 d . . .
H47 H 0.4510 0.4631 0.3828 0.072(8) Uiso 1 1 d . . .
H48 H 0.2540 0.4704 0.4618 0.072(8) Uiso 1 1 d . . .
H49 H 0.1630 0.4095 0.4614 0.072(8) Uiso 1 1 d . . .
H85 H 0.0717 0.2199 0.3590 0.072(8) Uiso 1 1 d . . .
H86 H -0.1164 0.2230 0.4191 0.072(8) Uiso 1 1 d . . .
H87 H -0.1591 0.1607 0.4514 0.072(8) Uiso 1 1 d . . .
H88 H -0.0285 0.1163 0.4000 0.072(8) Uiso 1 1 d . . .
H89 H 0.1306 0.1565 0.3458 0.072(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
C8 Ru1 C9 91.9(4) . . ?
C8 Ru1 C41 90.6(3) . . ?
C9 Ru1 C41 91.2(3) . . ?
C8 Ru1 C46 100.9(3) . . ?
C9 Ru1 C46 156.2(3) . . ?
C41 Ru1 C46 108.5(3) . . ?
C8 Ru1 C48 159.9(3) . . ?
C9 Ru1 C48 102.6(4) . . ?
C41 Ru1 C48 102.8(3) . . ?
C46 Ru1 C48 60.8(3) . . ?
C8 Ru1 C49 129.2(3) . . ?
C9 Ru1 C49 95.7(3) . . ?
C41 Ru1 C49 139.1(3) . . ?
C46 Ru1 C49 60.6(3) . . ?
C48 Ru1 C49 36.4(3) . . ?
C8 Ru1 C47 132.2(3) . . ?
C9 Ru1 C47 135.9(4) . . ?
C41 Ru1 C47 87.8(3) . . ?
C46 Ru1 C47 36.5(3) . . ?
C48 Ru1 C47 35.7(3) . . ?
C49 Ru1 C47 59.9(3) . . ?
C8 Ru1 C45 99.8(3) . . ?
C9 Ru1 C45 121.4(3) . . ?
C41 Ru1 C45 145.1(3) . . ?
C46 Ru1 C45 36.9(3) . . ?
C48 Ru1 C45 60.8(3) . . ?
C49 Ru1 C45 36.1(3) . . ?
C47 Ru1 C45 60.6(3) . . ?
N3 Ti1 N1 111.8(2) . . ?
N3 Ti1 N2 109.6(2) . . ?
N1 Ti1 N2 105.4(2) . . ?
N3 Ti1 N4 107.7(2) . . ?
N1 Ti1 N4 93.1(2) . . ?
N2 Ti1 N4 127.8(2) . . ?
N3 Ti1 C41 102.7(2) . . ?
N1 Ti1 C41 126.3(2) . . ?
N2 Ti1 C41 99.9(2) . . ?
N4 Ti1 C41 36.2(2) . . ?
N1 Si1 C2 113.4(3) . . ?
N1 Si1 C3 109.5(3) . . ?
C2 Si1 C3 107.5(4) . . ?
N1 Si1 Si4 104.73(19) . . ?
C2 Si1 Si4 108.4(3) . . ?
C3 Si1 Si4 113.4(2) . . ?
N2 Si2 C4 113.2(3) . . ?
N2 Si2 C5 113.5(3) . . ?
C4 Si2 C5 107.1(3) . . ?
N2 Si2 Si4 102.86(18) . . ?
C4 Si2 Si4 107.0(2) . . ?
C5 Si2 Si4 113.1(2) . . ?
N3 Si3 C6 111.0(3) . . ?
N3 Si3 C7 109.3(3) . . ?
C6 Si3 C7 108.7(4) . . ?
N3 Si3 Si4 101.6(2) . . ?
C6 Si3 Si4 110.1(3) . . ?
C7 Si3 Si4 116.1(3) . . ?
C1 Si4 Si1 112.5(3) . . ?
C1 Si4 Si2 114.1(3) . . ?
Si1 Si4 Si2 102.64(10) . . ?
C1 Si4 Si3 116.5(3) . . ?
Si1 Si4 Si3 105.55(10) . . ?
Si2 Si4 Si3 104.15(10) . . ?
C11 N1 Si1 114.5(4) . . ?
C11 N1 Ti1 129.9(4) . . ?
Si1 N1 Ti1 115.1(3) . . ?
C21 N2 Si2 121.2(4) . . ?
C21 N2 Ti1 123.4(4) . . ?
Si2 N2 Ti1 115.1(3) . . ?
C31 N3 Si3 116.9(4) . . ?
C31 N3 Ti1 124.2(4) . . ?
Si3 N3 Ti1 118.3(3) . . ?
C41 N4 C42 131.3(6) . . ?
C41 N4 Ti1 74.5(4) . . ?
C42 N4 Ti1 154.0(4) . . ?
C16 C11 C12 116.7(6) . . ?
C16 C11 N1 122.4(6) . . ?
C12 C11 N1 120.8(6) . . ?
C13 C12 C11 121.3(7) . . ?
C12 C13 C14 121.8(7) . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 C17 120.8(7) . . ?
C13 C14 C17 121.6(7) . . ?
C14 C15 C16 121.1(7) . . ?
C11 C16 C15 121.5(6) . . ?
C22 C21 N2 121.5(3) . . ?
C22 C21 C26 115.3(3) . . ?
N2 C21 C26 123.1(5) . . ?
C23 C22 C21 122.9(3) . . ?
C22 C23 C24 121.1(6) . . ?
C25 C24 C23 117.0(6) . . ?
C25 C24 C27 121.1(6) . . ?
C23 C24 C27 121.9(7) . . ?
C24 C25 C26 122.0(6) . . ?
C25 C26 C21 121.6(6) . . ?
C36 C31 C32 117.5(6) . . ?
C36 C31 N3 121.5(6) . . ?
C32 C31 N3 121.0(6) . . ?
C31 C32 C33 121.3(7) . . ?
C34 C33 C32 121.3(7) . . ?
C33 C34 C35 117.1(7) . . ?
C33 C34 C37 121.1(7) . . ?
C35 C34 C37 121.7(7) . . ?
C36 C35 C34 122.1(7) . . ?
C35 C36 C31 120.7(7) . . ?
N4 C41 Ru1 136.7(5) . . ?
N4 C41 Ti1 69.3(4) . . ?
Ru1 C41 Ti1 153.9(3) . . ?
O8 C8 Ru1 178.0(6) . . ?
O9 C9 Ru1 175.2(8) . . ?
C49 C45 C46 107.0(7) . . ?
C49 C45 Ru1 71.7(4) . . ?
C46 C45 Ru1 70.7(4) . . ?
C47 C46 C45 107.3(7) . . ?
C47 C46 Ru1 72.3(4) . . ?
C45 C46 Ru1 72.4(4) . . ?
C48 C47 C46 109.1(7) . . ?
C48 C47 Ru1 71.8(4) . . ?
C46 C47 Ru1 71.2(4) . . ?
C47 C48 C49 107.7(7) . . ?
C47 C48 Ru1 72.5(4) . . ?
C49 C48 Ru1 72.2(4) . . ?
C48 C49 C45 108.9(7) . . ?
C48 C49 Ru1 71.4(4) . . ?
C45 C49 Ru1 72.2(4) . . ?
C9X Ru1X C8X 92.7(4) . . ?
C9X Ru1X C41X 90.5(3) . . ?
C8X Ru1X C41X 90.7(3) . . ?
C9X Ru1X C85 102.3(4) . . ?
C8X Ru1X C85 157.4(3) . . ?
C41X Ru1X C85 105.7(3) . . ?
C9X Ru1X C87 158.2(3) . . ?
C8X Ru1X C87 101.5(4) . . ?
C41X Ru1X C87 105.6(3) . . ?
C85 Ru1X C87 59.7(3) . . ?
C9X Ru1X C89 97.8(3) . . ?
C8X Ru1X C89 125.6(4) . . ?
C41X Ru1X C89 141.9(4) . . ?
C85 Ru1X C89 36.2(3) . . ?
C87 Ru1X C89 60.5(3) . . ?
C9X Ru1X C88 124.8(4) . . ?
C8X Ru1X C88 97.8(3) . . ?
C41X Ru1X C88 142.9(3) . . ?
C85 Ru1X C88 59.8(3) . . ?
C87 Ru1X C88 37.3(3) . . ?
C89 Ru1X C88 35.5(3) . . ?
C9X Ru1X C86 133.8(4) . . ?
C8X Ru1X C86 133.5(4) . . ?
C41X Ru1X C86 88.0(3) . . ?
C85 Ru1X C86 35.3(3) . . ?
C87 Ru1X C86 35.7(3) . . ?
C89 Ru1X C86 59.7(3) . . ?
C88 Ru1X C86 60.2(3) . . ?
N3X Ti1X N1X 111.4(2) . . ?
N3X Ti1X N2X 112.3(2) . . ?
N1X Ti1X N2X 104.2(2) . . ?
N3X Ti1X N4X 111.4(2) . . ?
N1X Ti1X N4X 93.3(2) . . ?
N2X Ti1X N4X 122.0(2) . . ?
N3X Ti1X C41X 101.7(2) . . ?
N1X Ti1X C41X 128.0(2) . . ?
N2X Ti1X C41X 98.6(2) . . ?
N4X Ti1X C41X 36.1(2) . . ?
N1X Si1X C2X 112.1(3) . . ?
N1X Si1X C3X 111.0(3) . . ?
C2X Si1X C3X 106.9(4) . . ?
N1X Si1X Si4X 104.5(2) . . ?
C2X Si1X Si4X 110.1(3) . . ?
C3X Si1X Si4X 112.4(3) . . ?
N2X Si2X C5X 112.8(4) . . ?
N2X Si2X C4X 111.7(3) . . ?
C5X Si2X C4X 108.2(4) . . ?
N2X Si2X Si4X 102.43(19) . . ?
C5X Si2X Si4X 113.3(3) . . ?
C4X Si2X Si4X 108.3(3) . . ?
N3X Si3X C7X 110.2(3) . . ?
N3X Si3X C6X 113.2(3) . . ?
C7X Si3X C6X 106.9(4) . . ?
N3X Si3X Si4X 101.1(2) . . ?
C7X Si3X Si4X 114.7(3) . . ?
C6X Si3X Si4X 110.8(3) . . ?
C1X Si4X Si3X 114.8(3) . . ?
C1X Si4X Si2X 113.9(3) . . ?
Si3X Si4X Si2X 106.64(11) . . ?
C1X Si4X Si1X 113.2(3) . . ?
Si3X Si4X Si1X 104.51(10) . . ?
Si2X Si4X Si1X 102.55(10) . . ?
C11X N1X Si1X 115.8(4) . . ?
C11X N1X Ti1X 129.0(4) . . ?
Si1X N1X Ti1X 115.1(3) . . ?
C21X N2X Si2X 121.3(4) . . ?
C21X N2X Ti1X 123.1(4) . . ?
Si2X N2X Ti1X 115.1(3) . . ?
C31X N3X Si3X 117.0(4) . . ?
C31X N3X Ti1X 123.6(4) . . ?
Si3X N3X Ti1X 118.2(3) . . ?
C41X N4X C82 130.1(6) . . ?
C41X N4X Ti1X 74.5(4) . . ?
C82 N4X Ti1X 155.3(4) . . ?
C52 C11X C56 116.9(6) . . ?
C52 C11X N1X 121.0(6) . . ?
C56 C11X N1X 122.0(6) . . ?
C11X C52 C53 121.5(7) . . ?
C54 C53 C52 121.6(7) . . ?
C53 C54 C55 116.8(6) . . ?
C53 C54 C57 121.0(7) . . ?
C55 C54 C57 122.2(7) . . ?
C56 C55 C54 122.4(7) . . ?
C55 C56 C11X 120.8(6) . . ?
C66 C21X N2X 121.1(5) . . ?
C66 C21X C62 115.3(6) . . ?
N2X C21X C62 123.6(6) . . ?
C63 C62 C21X 122.6(6) . . ?
C62 C63 C64 121.7(6) . . ?
C63 C64 C65 116.7(6) . . ?
C63 C64 C67 121.9(6) . . ?
C65 C64 C67 121.4(7) . . ?
C64 C65 C66 121.9(6) . . ?
C65 C66 C21X 121.9(6) . . ?
C72 C31X C76 116.9(7) . . ?
C72 C31X N3X 122.2(6) . . ?
C76 C31X N3X 121.0(6) . . ?
C73 C72 C31X 122.7(8) . . ?
C72 C73 C74 121.1(8) . . ?
C73 C74 C75 116.9(8) . . ?
C73 C74 C77 122.2(10) . . ?
C75 C74 C77 120.9(9) . . ?
C76 C75 C74 122.2(8) . . ?
C75 C76 C31X 120.2(8) . . ?
N4X C41X Ru1X 139.4(5) . . ?
N4X C41X Ti1X 69.4(4) . . ?
Ru1X C41X Ti1X 151.3(3) . . ?
O8X C8X Ru1X 177.9(7) . . ?
O9X C9X Ru1X 177.3(8) . . ?
C86 C85 C89 108.9(9) . . ?
C86 C85 Ru1X 73.0(5) . . ?
C89 C85 Ru1X 72.2(5) . . ?
C85 C86 C87 109.1(8) . . ?
C85 C86 Ru1X 71.7(5) . . ?
C87 C86 Ru1X 71.8(5) . . ?
C86 C87 C88 106.6(8) . . ?
C86 C87 Ru1X 72.5(4) . . ?
C88 C87 Ru1X 71.5(5) . . ?
C89 C88 C87 107.4(8) . . ?
C89 C88 Ru1X 72.1(5) . . ?
C87 C88 Ru1X 71.2(4) . . ?
C88 C89 C85 108.0(8) . . ?
C88 C89 Ru1X 72.4(5) . . ?
C85 C89 Ru1X 71.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C8 1.858(8) . ?
Ru1 C9 1.875(9) . ?
Ru1 C41 2.033(6) . ?
Ru1 C46 2.244(8) . ?
Ru1 C48 2.249(7) . ?
Ru1 C49 2.260(7) . ?
Ru1 C47 2.258(7) . ?
Ru1 C45 2.267(7) . ?
Ti1 N3 1.934(5) . ?
Ti1 N1 1.978(5) . ?
Ti1 N2 1.996(5) . ?
Ti1 N4 2.006(5) . ?
Ti1 C41 2.067(6) . ?
Si1 N1 1.744(6) . ?
Si1 C2 1.866(7) . ?
Si1 C3 1.874(7) . ?
Si1 Si4 2.326(3) . ?
Si2 N2 1.755(5) . ?
Si2 C4 1.872(7) . ?
Si2 C5 1.869(7) . ?
Si2 Si4 2.335(3) . ?
Si3 N3 1.749(6) . ?
Si3 C6 1.872(8) . ?
Si3 C7 1.880(8) . ?
Si3 Si4 2.333(3) . ?
Si4 C1 1.883(7) . ?
N1 C11 1.414(8) . ?
N2 C21 1.395(6) . ?
N3 C31 1.425(8) . ?
N4 C41 1.267(7) . ?
N4 C42 1.463(8) . ?
O8 C8 1.143(8) . ?
O9 C9 1.128(9) . ?
O8X C8X 1.125(9) . ?
O9X C9X 1.130(9) . ?
C11 C16 1.379(9) . ?
C11 C12 1.400(9) . ?
C12 C13 1.375(10) . ?
C13 C14 1.377(11) . ?
C14 C15 1.373(10) . ?
C14 C17 1.522(8) . ?
C15 C16 1.398(9) . ?
C21 C22 1.3845 . ?
C21 C26 1.411(7) . ?
C22 C23 1.383(8) . ?
C23 C24 1.386(9) . ?
C24 C25 1.378(9) . ?
C24 C27 1.516(9) . ?
C25 C26 1.381(9) . ?
C31 C36 1.380(9) . ?
C31 C32 1.380(9) . ?
C32 C33 1.385(10) . ?
C33 C34 1.374(10) . ?
C34 C35 1.376(10) . ?
C34 C37 1.515(10) . ?
C35 C36 1.379(10) . ?
C45 C49 1.402(11) . ?
C45 C46 1.426(11) . ?
C46 C47 1.410(11) . ?
C47 C48 1.383(11) . ?
C48 C49 1.409(10) . ?
Ru1X C9X 1.866(9) . ?
Ru1X C8X 1.871(8) . ?
Ru1X C41X 2.020(7) . ?
Ru1X C85 2.243(8) . ?
Ru1X C87 2.250(8) . ?
Ru1X C89 2.252(8) . ?
Ru1X C88 2.254(8) . ?
Ru1X C86 2.259(7) . ?
Ti1X N3X 1.936(5) . ?
Ti1X N1X 1.972(5) . ?
Ti1X N2X 1.987(5) . ?
Ti1X N4X 2.001(5) . ?
Ti1X C41X 2.061(7) . ?
Si1X N1X 1.734(5) . ?
Si1X C2X 1.859(7) . ?
Si1X C3X 1.878(7) . ?
Si1X Si4X 2.336(3) . ?
Si2X N2X 1.738(5) . ?
Si2X C5X 1.867(8) . ?
Si2X C4X 1.881(8) . ?
Si2X Si4X 2.328(3) . ?
Si3X N3X 1.743(6) . ?
Si3X C7X 1.870(8) . ?
Si3X C6X 1.873(7) . ?
Si3X Si4X 2.323(3) . ?
Si4X C1X 1.885(8) . ?
N1X C11X 1.419(8) . ?
N2X C21X 1.394(8) . ?
N3X C31X 1.436(8) . ?
N4X C41X 1.260(8) . ?
N4X C82 1.473(8) . ?
C11X C52 1.384(9) . ?
C11X C56 1.391(9) . ?
C52 C53 1.390(9) . ?
C53 C54 1.373(9) . ?
C54 C55 1.382(9) . ?
C54 C57 1.508(9) . ?
C55 C56 1.381(9) . ?
C21X C66 1.392(8) . ?
C21X C62 1.400(8) . ?
C62 C63 1.367(9) . ?
C63 C64 1.379(9) . ?
C64 C65 1.384(9) . ?
C64 C67 1.521(9) . ?
C65 C66 1.380(9) . ?
C31X C72 1.385(9) . ?
C31X C76 1.379(9) . ?
C72 C73 1.362(10) . ?
C73 C74 1.366(12) . ?
C74 C75 1.390(12) . ?
C74 C77 1.515(11) . ?
C75 C76 1.382(11) . ?
C85 C86 1.363(12) . ?
C85 C89 1.396(13) . ?
C86 C87 1.382(12) . ?
C87 C88 1.440(12) . ?
C88 C89 1.375(13) . ?
