#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:24:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179326 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322396.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_4322396
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            'C40.75 H55.75 N3 O4 Ru S2 Si4 Zr'
_chemical_formula_weight         1020.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.406(17)
_cell_angle_beta                 96.302(13)
_cell_angle_gamma                96.682(15)
_cell_formula_units_Z            2
_cell_length_a                   12.426(3)
_cell_length_b                   14.510(3)
_cell_length_c                   16.742(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2664.9(12)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1439
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8598
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.6108
_exptl_absorpt_correction_T_min  0.4556
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1051
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.884
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                3958
_reflns_number_total             7387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990562n_5.cif
_cod_data_source_block           sm128
_cod_original_cell_volume        2665.0(10)
_cod_database_code               4322396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.98030(7) 0.69092(7) 0.47782(6) 0.0415(3) Uani 1 1 d . . .
Zr Zr 0.74699(8) 0.80743(7) 0.69050(6) 0.0337(3) Uani 1 1 d . . .
Si1 Si 0.5468(3) 0.9118(2) 0.6281(2) 0.0488(8) Uani 1 1 d D . .
Si2 Si 0.6658(3) 0.9944(3) 0.8640(2) 0.0591(10) Uani 1 1 d D . .
Si3 Si 0.4983(3) 0.7283(2) 0.7257(2) 0.0491(8) Uani 1 1 d D . .
Si4 Si 0.5050(3) 0.9043(2) 0.75809(19) 0.0459(8) Uani 1 1 d D . .
N1 N 0.6440(6) 0.8301(6) 0.5949(5) 0.040(2) Uani 1 1 d D . .
N2 N 0.7702(7) 0.9574(6) 0.8000(5) 0..042(2) Uani 1 1 d D . .
N3 N 0.6355(6) 0.7124(6) 0.7233(5) 0.0339(19) Uani 1 1 d D . .
C1 C 0.3769(8) 0.9588(10) 0.7913(8) 0.078(4) Uani 1 1 d D . .
H1A H 0.3629 0.9542 0.8449 0.118 Uiso 1 1 calc R . .
H1B H 0.3153 0.9198 0.7436 0.118 Uiso 1 1 calc R . .
H1C H 0.3875 1.0301 0.8023 0.118 Uiso 1 1 calc R . .
C2 C 0.6019(11) 1.0479(7) 0.6498(9) 0.081(4) Uani 1 1 d D . .
H2A H 0.6685 1.0743 0.6936 0.122 Uiso 1 1 calc R . .
H2B H 0.5483 1.0909 0.6721 0.122 Uiso 1 1 calc R . .
H2C H 0.6169 1.0483 0.5949 0.122 Uiso 1 1 calc R . .
C3 C 0.4164(9) 0.8618(10) 0.5420(7) 0.076(4) Uani 1 1 d D . .
H3A H 0.3876 0.7919 0.5300 0.114 Uiso 1 1 calc R . .
H3B H 0.4320 0.8630 0.4875 0.114 Uiso 1 1 calc R . .
H3C H 0.3631 0.9049 0.5646 0.114 Uiso 1 1 calc R . .
C4 C 0.6741(11) 0.9606(12) 0.9613(7) 0.105(6) Uani 1 1 d D . .
H4A H 0.6709 0.8872 0.9392 0.157 Uiso 1 1 calc R . .
H4B H 0.6135 0.9805 0.9919 0.157 Uiso 1 1 calc R . .
H4C H 0.7421 0.9970 1.0022 0.157 Uiso 1 1 calc R . .
C5 C 0.6735(13) 1.1392(8) 0.9158(10) 0.117(6) Uani 1 1 d D . .
H5A H 0.6693 1.1615 0.8693 0.176 Uiso 1 1 calc R . .
H5B H 0.7418 1.1729 0.9570 0.176 Uiso 1 1 calc R . .
H5C H 0.6133 1.1570 0.9474 0.176 Uiso 1 1 calc R . .
C6 C 0.4081(9) 0.6324(8) 0.6165(7) 0.069(4) Uani 1 1 d D . .
H6A H 0.4343 0.6407 0.5676 0.104 Uiso 1 1 calc R . .
H6B H 0.3338 0.6444 0.6173 0.104 Uiso 1 1 calc R . .
H6C H 0.4102 0.5632 0.6087 0.104 Uiso 1 1 calc R . .
C7 C 0.4398(11) 0.7061(11) 0.8175(9) 0.092(5) Uani 1 1 d D . .
H7A H 0.4832 0.7536 0.8750 0.138 Uiso 1 1 calc R . .
H7B H 0.4416 0.6362 0.8079 0.138 Uiso 1 1 calc R . .
H7C H 0.3652 0.7173 0.8161 0.138 Uiso 1 1 calc R . .
C11 C 0.6413(8) 0.7848(8) 0.4993(7) 0.037(3) Uani 1 1 d . . .
C12 C 0.5862(9) 0.6848(9) 0.4422(7) 0.053(3) Uani 1 1 d . . .
H12 H 0.5561 0.6431 0.4665 0.064 Uiso 1 1 calc R . .
C13 C 0.5748(9) 0.6455(9) 0.3495(7) 0.057(3) Uani 1 1 d . . .
H13 H 0.5357 0.5788 0.3131 0.069 Uiso 1 1 calc R . .
C14 C 0.6199(10) 0.7028(11) 0.3103(8) 0.065(4) Uani 1 1 d . . .
C15 C 0.6761(11) 0.8006(11) 0.3666(8) 0.077(4) Uani 1 1 d . . .
H15 H 0.7082 0.8411 0.3419 0.092 Uiso 1 1 calc R . .
C16 C 0.6868(10) 0.8406(9) 0.4571(7) 0.059(3) Uani 1 1 d . . .
H16 H 0.7258 0.9077 0.4923 0.071 Uiso 1 1 calc R . .
C17 C 0.6046(14) 0.6573(13) 0.2077(8) 0.125(7) Uani 1 1 d . . .
H17A H 0.6411 0.7071 0.1914 0.188 Uiso 1 1 calc R . .
H17B H 0.5275 0.6410 0.1829 0.188 Uiso 1 1 calc R . .
H17C H 0.6356 0.5953 0.1845 0.188 Uiso 1 1 calc R . .
C21 C 0.8767(9) 1.0235(7) 0.8327(6) 0.039(3) Uani 1 1 d . . .
C22 C 0.9401(9) 1.0503(7) 0.9167(6) 0.043(3) Uani 1 1 d . . .
H22 H 0.9110 1.0270 0.9550 0.051 Uiso 1 1 calc R . .
C23 C 1.0422(10) 1.1091(8) 0.9440(7) 0.052(3) Uani 1 1 d . . .
H23 H 1.0813 1.1233 0.9998 0.062 Uiso 1 1 calc R . .
C24 C 1.0903(10) 1.1486(8) 0.8930(7) 0.057(3) Uani 1 1 d . . .
C25 C 1.0267(10) 1.1276(9) 0.8109(8) 0.065(4) Uani 1 1 d . . .
H25 H 1.0543 1.1564 0.7756 0.077 Uiso 1 1 calc R . .
C26 C 0.9222(10) 1.0639(8) 0.7804(7) 0.053(3) Uani 1 1 d . . .
H26 H 0.8832 1.0487 0.7243 0.064 Uiso 1 1 calc R . .
C27 C 1.2051(11) 1.2145(10) 0.9215(9) 0.087(4) Uani 1 1 d . . .
H27A H 1.2216 1.2332 0.8751 0.131 Uiso 1 1 calc R . .
H27B H 1.2581 1.1756 0.9313 0.131 Uiso 1 1 calc R . .
H27C H 1.2079 1.2762 0.9761 0.131 Uiso 1 1 calc R . .
C31 C 0.6625(8) 0.6231(7) 0.7308(7) 0.042(3) Uani 1 1 d . . .
C32 C 0.6759(10) 0.6176(8) 0.8124(7) 0.058(3) Uani 1 1 d . . .
H32 H 0.6705 0.6751 0.8646 0.070 Uiso 1 1 calc R . .
C33 C 0.6972(11) 0.5279(9) 0.8175(8) 0.065(4) Uani 1 1 d . . .
H33 H 0.7030 0.5267 0.8729 0.078 Uiso 1 1 calc R . .
C34 C 0.7098(10) 0.4419(9) 0.7446(9) 0.059(3) Uani 1 1 d . . .
C35 C 0.7001(9) 0.4476(8) 0.6645(8) 0.058(3) Uani 1 1 d . . .
H35 H 0.7097 0.3903 0.6138 0.069 Uiso 1 1 calc R . .
C36 C 0.6768(9) 0.5338(8) 0.6544(7) 0.052(3) Uani 1 1 d . . .
H36 H 0.6707 0.5332 0.5984 0.062 Uiso 1 1 calc R . .
C37 C 0.7234(12) 0.3424(10) 0.7475(9) 0.091(5) Uani 1 1 d . . .
H37A H 0.7307 0.2920 0.6891 0.136 Uiso 1 1 calc R . .
H37B H 0.6602 0.3171 0.7654 0.136 Uiso 1 1 calc R . .
H37C H 0.7882 0.3541 0.7900 0.136 Uiso 1 1 calc R . .
C41 C 1.0100(13) 0.5322(10) 0.3856(9) 0.083(4) Uani 1 1 d . . .
C42 C 0.9073(13) 0.5215(9) 0.4125(8) 0.069(4) Uani 1 1 d . . .
C43 C 0.8374(11) 0.5709(10) 0.3772(8) 0.071(4) Uani 1 1 d . . .
C44 C 0.8993(13) 0.6170(9) 0.3295(8) 0.069(4) Uani 1 1 d . . .
C45 C 1.0058(11) 0.5881(10) 0.3339(8) 0.071(4) Uani 1 1 d . . .
O1 O 0.8746(6) 0.7770(5) 0.7790(4) 0.0490(19) Uani 1 1 d . . .
S1 S 0.9765(3) 0.7284(2) 0.75983(19) 0.0575(8) Uani 1 1 d . . .
C01 C 0.9897(12) 0.6682(10) 0.8321(8) 0.092(5) Uani 1 1 d . . .
H01A H 0.9335 0.6075 0.8099 0.138 Uiso 1 1 calc R . .
H01B H 0.9820 0.7159 0.8915 0.138 Uiso 1 1 calc R . .
H01C H 1.0608 0.6488 0.8341 0.138 Uiso 1 1 calc R . .
C02 C 1.0886(9) 0.8337(10) 0.8178(8) 0.085(4) Uani 1 1 d . . .
H02A H 1.0935 0.8761 0.7869 0.128 Uiso 1 1 calc R . .
H02B H 1.1557 0.8074 0.8200 0.128 Uiso 1 1 calc R . .
H02C H 1.0772 0.8745 0.8779 0.128 Uiso 1 1 calc R . .
S2 S 1.0097(2) 0.8616(2) 0.4921(2) 0.0516(8) Uani 1 1 d . . .
C03 C 1.0994(11) 0.8643(9) 0.4145(8) 0.076(4) Uani 1 1 d . . .
H03A H 1.0624 0.8199 0.3540 0.115 Uiso 1 1 calc R . .
H03B H 1.1655 0.8406 0.4264 0.115 Uiso 1 1 calc R . .
H03C H 1.1179 0.9340 0.4219 0.115 Uiso 1 1 calc R . .
C04 C 1.1000(10) 0.9498(8) 0.5964(7) 0.067(4) Uani 1 1 d . . .
H04A H 1.0634 0.9574 0.6459 0.100 Uiso 1 1 calc R . .
H04B H 1.1187 1.0162 0.5970 0.100 Uiso 1 1 calc R . .
H04C H 1.1659 0.9227 0.6017 0.100 Uiso 1 1 calc R . .
C8 C 0.8857(8) 0.7451(8) 0.5782(7) 0.039(3) Uani 1 1 d . . .
O81 O 0.8055(6) 0.6818(5) 0.5812(4) 0.0425(18) Uani 1 1 d . . .
O82 O 0.8993(6) 0.8392(5) 0.6379(4) 0.0481(19) Uani 1 1 d . . .
C9 C 1.1010(10) 0.7205(8) 0.5687(8) 0.050(3) Uani 1 1 d . . .
O9 O 1.1724(7) 0.7364(7) 0.6235(6) 0.078(3) Uani 1 1 d . . .
C1S C 1.086(3) 1.527(2) 0.979(2) 0.110(11) Uiso 0.50 1 d PD . .
C2S C 1.042(3) 1.595(2) 1.0349(18) 0.15(2) Uani 0.50 1 d PD . .
H2S H 1.0706 1.6655 1.0565 0.175 Uiso 0.50 1 calc PR . .
C3S C 1.039(3) 1.433(2) 0.940(2) 0.126(18) Uani 0.50 1 d PD . .
H3S H 1.0656 1.3860 0.8918 0.151 Uiso 0.50 1 calc PR . .
C4S C 1.160(4) 1.551(3) 0.960(3) 0.053(13) Uiso 0.25 1 d PD . .
H4S1 H 1.1845 1.6239 0.9959 0.079 Uiso 0.25 1 calc PR . .
H4S2 H 1.1458 1.5348 0.8978 0.079 Uiso 0.25 1 calc PR . .
H4S3 H 1.2152 1.5141 0.9705 0.079 Uiso 0.25 1 calc PR . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
C9 Ru C8 87.8(4) . . ?
C9 Ru C42 110.4(5) . . ?
C8 Ru C42 99.7(5) . . ?
C9 Ru C41 95.7(5) . . ?
C8 Ru C41 134.1(5) . . ?
C42 Ru C41 36.6(5) . . ?
C9 Ru C43 146.7(5) . . ?
C8 Ru C43 93.1(4) . . ?
C42 Ru C43 36.7(4) . . ?
C41 Ru C43 60.7(5) . . ?
C9 Ru C44 151.2(5) . . ?
C8 Ru C44 120.4(5) . . ?
C42 Ru C44 62.4(4) . . ?
C41 Ru C44 61.4(5) . . ?
C43 Ru C44 37.5(4) . . ?
C9 Ru C45 114.9(5) . . ?
C8 Ru C45 153.7(4) . . ?
C42 Ru C45 61.0(5) . . ?
C41 Ru C45 36.2(5) . . ?
C43 Ru C45 60.6(4) . . ?
C44 Ru C45 36.4(4) . . ?
C9 Ru S2 93.0(3) . . ?
C8 Ru S2 86.3(3) . . ?
C42 Ru S2 155.9(4) . . ?
C41 Ru S2 138.8(4) . . ?
C43 Ru S2 120.2(4) . . ?
C44 Ru S2 94.3(3) . . ?
C45 Ru S2 104.7(4) . . ?
N1 Zr N2 99.5(3) . . ?
N1 Zr N3 101.7(3) . . ?
N2 Zr N3 105.0(3) . . ?
N1 Zr O81 90.3(3) . . ?
N2 Zr O81 152.6(3) . . ?
N3 Zr O81 97.9(3) . . ?
N1 Zr O82 92.6(3) . . ?
N2 Zr O82 95.4(3) . . ?
N3 Zr O82 152.5(3) . . ?
O81 Zr O82 58.3(2) . . ?
N1 Zr O1 171.7(3) . . ?
N2 Zr O1 84.9(3) . . ?
N3 Zr O1 83.8(3) . . ?
O81 Zr O1 82.8(2) . . ?
O82 Zr O1 79.9(2) . . ?
N1 Zr C8 90.1(3) . . ?
N2 Zr C8 124.3(3) . . ?
N3 Zr C8 126.6(3) . . ?
O81 Zr C8 29.4(3) . . ?
O82 Zr C8 29.0(3) . . ?
O1 Zr C8 81.6(3) . . ?
N1 Si1 C2 112.3(5) . . ?
N1 Si1 C3 111.8(5) . . ?
C2 Si1 C3 108.7(6) . . ?
N1 Si1 Si4 104.2(3) . . ?
C2 Si1 Si4 111.7(4) . . ?
C3 Si1 Si4 108.1(4) . . ?
N2 Si2 C5 111.0(6) . . ?
N2 Si2 C4 113.8(5) . . ?
C5 Si2 C4 105.4(7) . . ?
N2 Si2 Si4 102.8(3) . . ?
C5 Si2 Si4 112.4(5) . . ?
C4 Si2 Si4 111.8(4) . . ?
N3 Si3 C6 110.2(5) . . ?
N3 Si3 C7 113.5(5) . . ?
C6 Si3 C7 106.2(6) . . ?
N3 Si3 Si4 103.7(3) . . ?
C6 Si3 Si4 115.0(4) . . ?
C7 Si3 Si4 108.3(4) . . ?
C1 Si4 Si1 112.3(4) . . ?
C1 Si4 Si2 114.4(4) . . ?
Si1 Si4 Si2 103.44(17) . . ?
C1 Si4 Si3 115.9(4) . . ?
Si1 Si4 Si3 104.00(15) . . ?
Si2 Si4 Si3 105.48(17) . . ?
C11 N1 Si1 112.2(6) . . ?
C11 N1 Zr 127.3(6) . . ?
Si1 N1 Zr 120.4(4) . . ?
C21 N2 Si2 118.3(6) . . ?
C21 N2 Zr 120.7(6) . . ?
Si2 N2 Zr 120.1(4) . . ?
C31 N3 Si3 116.1(6) . . ?
C31 N3 Zr 122.2(6) . . ?
Si3 N3 Zr 120.9(4) . . ?
C12 C11 C16 115.3(10) . . ?
C12 C11 N1 122.0(9) . . ?
C16 C11 N1 122.5(9) . . ?
C13 C12 C11 121.5(11) . . ?
C14 C13 C12 121.5(12) . . ?
C13 C14 C15 117.0(11) . . ?
C13 C14 C17 120.0(13) . . ?
C15 C14 C17 123.0(13) . . ?
C16 C15 C14 122.3(11) . . ?
C15 C16 C11 122.3(11) . . ?
C26 C21 C22 116.3(10) . . ?
C26 C21 N2 120.1(9) . . ?
C22 C21 N2 123.6(9) . . ?
C23 C22 C21 122.2(10) . . ?
C22 C23 C24 122.8(11) . . ?
C23 C24 C25 116.2(11) . . ?
C23 C24 C27 124.1(11) . . ?
C25 C24 C27 119.7(11) . . ?
C24 C25 C26 121.5(11) . . ?
C21 C26 C25 120.8(10) . . ?
C32 C31 C36 116.1(10) . . ?
C32 C31 N3 122.4(9) . . ?
C36 C31 N3 121.4(9) . . ?
C33 C32 C31 121.5(11) . . ?
C34 C33 C32 122.6(11) . . ?
C33 C34 C35 116.4(11) . . ?
C33 C34 C37 123.1(12) . . ?
C35 C34 C37 120.3(12) . . ?
C36 C35 C34 124.0(11) . . ?
C35 C36 C31 119.4(10) . . ?
C42 C41 C45 109.3(13) . . ?
C42 C41 Ru 71.0(7) . . ?
C45 C41 Ru 73.8(7) . . ?
C43 C42 C41 107.5(12) . . ?
C43 C42 Ru 72.6(7) . . ?
C41 C42 Ru 72.4(7) . . ?
C42 C43 C44 109.0(12) . . ?
C42 C43 Ru 70.7(7) . . ?
C44 C43 Ru 72.2(7) . . ?
C45 C44 C43 105.3(11) . . ?
C45 C44 Ru 72.4(7) . . ?
C43 C44 Ru 70.3(6) . . ?
C41 C45 C44 108.8(12) . . ?
C41 C45 Ru 70.0(7) . . ?
C44 C45 Ru 71.1(7) . . ?
S1 O1 Zr 131.5(4) . . ?
O1 S1 C02 104.7(5) . . ?
O1 S1 C01 104.2(5) . . ?
C02 S1 C01 98.2(7) . . ?
C04 S2 C03 99.0(6) . . ?
C04 S2 Ru 111.0(4) . . ?
C03 S2 Ru 107.3(4) . . ?
O82 C8 O81 115.9(8) . . ?
O82 C8 Ru 124.4(7) . . ?
O81 C8 Ru 119.7(7) . . ?
O82 C8 Zr 58.8(5) . . ?
O81 C8 Zr 57.4(4) . . ?
Ru C8 Zr 173.5(5) . . ?
C8 O81 Zr 93.2(6) . . ?
C8 O82 Zr 92.3(6) . . ?
O9 C9 Ru 178.4(11) . . ?
C4S C1S C3S 120(2) . . ?
C4S C1S C2S 119(2) . . ?
C3S C1S C2S 121(4) . . ?
C3S C2S C1S 118(4) 2_787 . ?
C2S C3S C1S 120(4) 2_787 . ?
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 C9 1.881(13) . ?
Ru C8 2.083(9) . ?
Ru C42 2.240(11) . ?
Ru C41 2.258(12) . ?
Ru C43 2.265(12) . ?
Ru C44 2.290(11) . ?
Ru C45 2.308(11) . ?
Ru S2 2.364(3) . ?
Zr N1 2.100(8) . ?
Zr N2 2.120(7) . ?
Zr N3 2.120(7) . ?
Zr O81 2.222(6) . ?
Zr O82 2.255(7) . ?
Zr O1 2.261(7) . ?
Zr C8 2.634(9) . ?
Si1 N1 1.758(7) . ?
Si1 C2 1.875(9) . ?
Si1 C3 1.883(10) . ?
Si1 Si4 2.336(4) . ?
Si2 N2 1.759(8) . ?
Si2 C5 1.884(10) . ?
Si2 C4 1.887(10) . ?
Si2 Si4 2.339(5) . ?
Si3 N3 1.749(7) . ?
Si3 C6 1.882(9) . ?
Si3 C7 1.900(9) . ?
Si3 Si4 2.361(4) . ?
Si4 C1 1.891(9) . ?
N1 C11 1.440(11) . ?
N2 C21 1.437(12) . ?
N3 C31 1.427(12) . ?
C11 C12 1.387(14) . ?
C11 C16 1.396(13) . ?
C12 C13 1.389(13) . ?
C13 C14 1.369(15) . ?
C14 C15 1.366(16) . ?
C14 C17 1.533(15) . ?
C15 C16 1.353(14) . ?
C21 C26 1.378(13) . ?
C21 C22 1.402(13) . ?
C22 C23 1.354(14) . ?
C23 C24 1.365(14) . ?
C24 C25 1.397(15) . ?
C24 C27 1.523(16) . ?
C25 C26 1.404(15) . ?
C31 C32 1.396(13) . ?
C31 C36 1.423(13) . ?
C32 C33 1.393(14) . ?
C33 C34 1.361(15) . ?
C34 C35 1.372(15) . ?
C34 C37 1.495(15) . ?
C35 C36 1.389(14) . ?
C41 C42 1.413(18) . ?
C41 C45 1.418(18) . ?
C42 C43 1.419(17) . ?
C43 C44 1.466(17) . ?
C44 C45 1.438(17) . ?
O1 S1 1.519(7) . ?
S1 C02 1.776(12) . ?
S1 C01 1.775(12) . ?
S2 C04 1.807(11) . ?
S2 C03 1.812(11) . ?
C8 O82 1.276(11) . ?
C8 O81 1.295(11) . ?
C9 O9 1.129(12) . ?
C1S C4S 1.07(5) . ?
C1S C3S 1.26(3) . ?
C1S C2S 1.26(3) . ?
C2S C3S 1.23(5) 2_787 ?
C3S C2S 1.23(5) 2_787 ?
