# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp15fr
_database_code_depnum_ccdc_archive 'CCDC 1870526'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H33 N Ru Si2'
_chemical_formula_sum            'C16 H33 N Ru Si2'
_chemical_formula_weight         396.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6495(3)
_cell_length_b                   9.6051(4)
_cell_length_c                   13.2177(5)
_cell_angle_alpha                108.900(4)
_cell_angle_beta                 96.188(3)
_cell_angle_gamma                104.291(4)
_cell_volume                     985.42(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28682
_cell_measurement_theta_min      3.5900
_cell_measurement_theta_max      75.9970

_exptl_crystal_description       'cut plate'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.524
_exptl_absorpt_correction_T_min  0.53441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.679
_oxdiff_exptl_absorpt_empirical_full_max 2.001
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            40300
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.611
_diffrn_reflns_theta_max         76.107
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4095
_reflns_number_gt                3967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXS-97 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
The methyl hydrogen atoms on C11 were refined freely. All other
H atoms were placed in idealised positions and refined using a riding
model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom.
Ordered methyl groups were treated as rigid bodies and allowed to
rotate around the E-CH3 bond.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.2707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4095
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66731(2) 0.65570(2) 0.73644(2) 0.01460(6) Uani 1 1 d . . . . .
Si1 Si 0.60840(6) 0.95242(5) 0.77371(4) 0.01643(10) Uani 1 1 d . . . . .
Si2 Si 0.95381(6) 0.96716(5) 0.73266(4) 0.01912(11) Uani 1 1 d . . . . .
N1 N 0.76157(18) 0.87383(17) 0.74136(13) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.5799(2) 0.4559(2) 0.78003(16) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.7511(2) 0.5294(2) 0.82387(16) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.8330(2) 0.5243(2) 0.73372(17) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.7097(2) 0.45120(19) 0.63522(16) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.5537(2) 0.40849(19) 0.66398(15) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.4501(2) 0.4355(2) 0.84466(17) 0.0242(4) Uani 1 1 d . . . . .
H6A H 0.477971 0.525009 0.912975 0.036 Uiso 1 1 calc R U . . .
H6B H 0.441612 0.341905 0.861241 0.036 Uiso 1 1 calc R U . . .
H6C H 0.345505 0.426253 0.802103 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8315(3) 0.5907(2) 0.94190(18) 0.0286(4) Uani 1 1 d . . . . .
H7A H 0.935629 0.669271 0.954222 0.043 Uiso 1 1 calc R U . . .
H7B H 0.851053 0.506256 0.962476 0.043 Uiso 1 1 calc R U . . .
H7C H 0.760634 0.636669 0.986399 0.043 Uiso 1 1 calc R U . . .
C8 C 1.0134(2) 0.5621(2) 0.7397(2) 0.0302(5) Uani 1 1 d . . . . .
H8A H 1.041896 0.606639 0.684745 0.045 Uiso 1 1 calc R U . . .
H8B H 1.045686 0.467733 0.725748 0.045 Uiso 1 1 calc R U . . .
H8C H 1.070567 0.636497 0.812620 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7393(3) 0.4115(2) 0.52109(18) 0.0284(4) Uani 1 1 d . . . . .
H9A H 0.642497 0.404929 0.471719 0.043 Uiso 1 1 calc R U . . .
H9B H 0.761797 0.311960 0.497970 0.043 Uiso 1 1 calc R U . . .
H9C H 0.832961 0.491568 0.518936 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3935(2) 0.3222(2) 0.58573(16) 0.0231(4) Uani 1 1 d . . . . .
H10A H 0.306688 0.357489 0.617885 0.035 Uiso 1 1 calc R U . . .
H10B H 0.371245 0.211533 0.570731 0.035 Uiso 1 1 calc R U . . .
H10C H 0.397792 0.341125 0.517406 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4398(2) 0.7888(2) 0.78046(18) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.5245(2) 1.0235(2) 0.66988(18) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.607505 1.112668 0.668416 0.038 Uiso 1 1 calc R U . . .
H12B H 0.428241 1.053747 0.689308 0.038 Uiso 1 1 calc R U . . .
H12C H 0.493744 0.941114 0.597632 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6608(3) 1.1136(2) 0.90985(18) 0.0298(4) Uani 1 1 d . . . . .
H13A H 0.709307 1.081765 0.965847 0.045 Uiso 1 1 calc R U . . .
H13B H 0.561579 1.138527 0.928137 0.045 Uiso 1 1 calc R U . . .
H13C H 0.738743 1.204682 0.906740 0.045 Uiso 1 1 calc R U . . .
C14 C 1.1076(2) 0.9930(2) 0.85331(19) 0.0292(4) Uani 1 1 d . . . . .
H14A H 1.078206 1.050435 0.920606 0.044 Uiso 1 1 calc R U . . .
H14B H 1.215600 1.050377 0.848630 0.044 Uiso 1 1 calc R U . . .
H14C H 1.109642 0.891701 0.853927 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0102(2) 0.8615(2) 0.60318(18) 0.0276(4) Uani 1 1 d . . . . .
H15A H 0.992580 0.753419 0.595345 0.041 Uiso 1 1 calc R U . . .
H15B H 1.125280 0.909059 0.605410 0.041 Uiso 1 1 calc R U . . .
H15C H 0.942392 0.866641 0.540924 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9704(3) 1.1652(2) 0.7308(2) 0.0334(5) Uani 1 1 d . . . . .
H16A H 0.894992 1.156676 0.666692 0.050 Uiso 1 1 calc R U . . .
H16B H 1.082201 1.214996 0.727443 0.050 Uiso 1 1 calc R U . . .
H16C H 0.942754 1.227011 0.797322 0.050 Uiso 1 1 calc R U . . .
H11A H 0.441(3) 0.677(3) 0.741(2) 0.041(7) Uiso 1 1 d . . . . .
H11B H 0.433(3) 0.804(3) 0.850(3) 0.043(8) Uiso 1 1 d . . . . .
H11C H 0.343(4) 0.788(3) 0.741(2) 0.043(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0288(15) . ?
Ru1 C2 2.1202(18) . ?
Ru1 C3 2.1267(17) . ?
Ru1 C4 2.1310(17) . ?
Ru1 C1 2.1635(17) . ?
Ru1 C5 2.1664(17) . ?
Ru1 Si1 2.9132(5) . ?
Si1 N1 1.7072(15) . ?
Si1 C12 1.874(2) . ?
Si1 C13 1.874(2) . ?
Si1 C11 1.895(2) . ?
Si2 N1 1.7186(15) . ?
Si2 C15 1.870(2) . ?
Si2 C14 1.870(2) . ?
Si2 C16 1.880(2) . ?
C1 C5 1.426(3) . ?
C1 C2 1.436(2) . ?
C1 C6 1.495(2) . ?
C2 C3 1.444(3) . ?
C2 C7 1.494(3) . ?
C3 C4 1.437(3) . ?
C3 C8 1.500(2) . ?
C4 C5 1.440(2) . ?
C4 C9 1.499(3) . ?
C5 C10 1.498(3) . ?

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
N1 Ru1 C2 131.89(7) . . ?
N1 Ru1 C3 116.46(6) . . ?
C2 Ru1 C3 39.75(7) . . ?
N1 Ru1 C4 127.53(6) . . ?
C2 Ru1 C4 66.07(7) . . ?
C3 Ru1 C4 39.44(8) . . ?
N1 Ru1 C1 163.98(7) . . ?
C2 Ru1 C1 39.15(7) . . ?
C3 Ru1 C1 65.83(7) . . ?
C4 Ru1 C1 65.23(7) . . ?
N1 Ru1 C5 157.53(7) . . ?
C2 Ru1 C5 65.54(7) . . ?
C3 Ru1 C5 65.89(7) . . ?
C4 Ru1 C5 39.13(6) . . ?
C1 Ru1 C5 38.45(7) . . ?
N1 Ru1 Si1 34.96(4) . . ?
C2 Ru1 Si1 140.55(5) . . ?
C3 Ru1 Si1 149.83(5) . . ?
C4 Ru1 Si1 152.24(5) . . ?
C1 Ru1 Si1 137.73(5) . . ?
C5 Ru1 Si1 143.65(5) . . ?
N1 Si1 C12 114.50(8) . . ?
N1 Si1 C13 114.79(9) . . ?
C12 Si1 C13 107.27(10) . . ?
N1 Si1 C11 104.62(8) . . ?
C12 Si1 C11 108.03(9) . . ?
C13 Si1 C11 107.19(10) . . ?
N1 Si1 Ru1 42.91(5) . . ?
C12 Si1 Ru1 127.93(7) . . ?
C13 Si1 Ru1 124.72(7) . . ?
C11 Si1 Ru1 61.74(6) . . ?
N1 Si2 C15 111.52(9) . . ?
N1 Si2 C14 110.62(9) . . ?
C15 Si2 C14 110.16(10) . . ?
N1 Si2 C16 112.15(8) . . ?
C15 Si2 C16 105.46(10) . . ?
C14 Si2 C16 106.71(10) . . ?
Si1 N1 Si2 127.38(9) . . ?
Si1 N1 Ru1 102.13(7) . . ?
Si2 N1 Ru1 130.05(8) . . ?
C5 C1 C2 108.37(15) . . ?
C5 C1 C6 125.54(17) . . ?
C2 C1 C6 126.07(18) . . ?
C5 C1 Ru1 70.88(10) . . ?
C2 C1 Ru1 68.80(10) . . ?
C6 C1 Ru1 124.99(12) . . ?
C1 C2 C3 108.14(17) . . ?
C1 C2 C7 125.75(17) . . ?
C3 C2 C7 125.99(17) . . ?
C1 C2 Ru1 72.05(10) . . ?
C3 C2 Ru1 70.37(10) . . ?
C7 C2 Ru1 126.39(13) . . ?
C4 C3 C2 107.15(15) . . ?
C4 C3 C8 125.70(18) . . ?
C2 C3 C8 126.36(19) . . ?
C4 C3 Ru1 70.44(10) . . ?
C2 C3 Ru1 69.88(10) . . ?
C8 C3 Ru1 132.72(13) . . ?
C3 C4 C5 108.55(16) . . ?
C3 C4 C9 125.86(17) . . ?
C5 C4 C9 125.32(18) . . ?
C3 C4 Ru1 70.12(10) . . ?
C5 C4 Ru1 71.76(10) . . ?
C9 C4 Ru1 128.59(13) . . ?
C1 C5 C4 107.76(16) . . ?
C1 C5 C10 126.06(16) . . ?
C4 C5 C10 126.11(17) . . ?
C1 C5 Ru1 70.66(10) . . ?
C4 C5 Ru1 69.11(9) . . ?
C10 C5 Ru1 128.08(12) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Si1 N1 Si2 66.88(15) . . . . ?
C13 Si1 N1 Si2 -57.86(15) . . . . ?
C11 Si1 N1 Si2 -175.06(12) . . . . ?
Ru1 Si1 N1 Si2 -172.99(17) . . . . ?
C12 Si1 N1 Ru1 -120.13(9) . . . . ?
C13 Si1 N1 Ru1 115.13(10) . . . . ?
C11 Si1 N1 Ru1 -2.06(10) . . . . ?
C15 Si2 N1 Si1 -131.52(12) . . . . ?
C14 Si2 N1 Si1 105.52(13) . . . . ?
C16 Si2 N1 Si1 -13.49(17) . . . . ?
C15 Si2 N1 Ru1 57.45(14) . . . . ?
C14 Si2 N1 Ru1 -65.52(14) . . . . ?
C16 Si2 N1 Ru1 175.48(12) . . . . ?
C5 C1 C2 C3 -1.40(19) . . . . ?
C6 C1 C2 C3 179.96(16) . . . . ?
Ru1 C1 C2 C3 -61.46(12) . . . . ?
C5 C1 C2 C7 -177.57(17) . . . . ?
C6 C1 C2 C7 3.8(3) . . . . ?
Ru1 C1 C2 C7 122.37(18) . . . . ?
C5 C1 C2 Ru1 60.07(12) . . . . ?
C6 C1 C2 Ru1 -118.58(18) . . . . ?
C1 C2 C3 C4 1.63(19) . . . . ?
C7 C2 C3 C4 177.79(17) . . . . ?
Ru1 C2 C3 C4 -60.91(12) . . . . ?
C1 C2 C3 C8 -168.60(16) . . . . ?
C7 C2 C3 C8 7.6(3) . . . . ?
Ru1 C2 C3 C8 128.86(18) . . . . ?
C1 C2 C3 Ru1 62.54(12) . . . . ?
C7 C2 C3 Ru1 -121.30(18) . . . . ?
C2 C3 C4 C5 -1.26(19) . . . . ?
C8 C3 C4 C5 169.05(16) . . . . ?
Ru1 C3 C4 C5 -61.81(12) . . . . ?
C2 C3 C4 C9 -175.60(16) . . . . ?
C8 C3 C4 C9 -5.3(3) . . . . ?
Ru1 C3 C4 C9 123.85(18) . . . . ?
C2 C3 C4 Ru1 60.55(12) . . . . ?
C8 C3 C4 Ru1 -129.14(18) . . . . ?
C2 C1 C5 C4 0.61(19) . . . . ?
C6 C1 C5 C4 179.27(16) . . . . ?
Ru1 C1 C5 C4 59.38(11) . . . . ?
C2 C1 C5 C10 177.65(16) . . . . ?
C6 C1 C5 C10 -3.7(3) . . . . ?
Ru1 C1 C5 C10 -123.58(17) . . . . ?
C2 C1 C5 Ru1 -58.77(12) . . . . ?
C6 C1 C5 Ru1 119.88(17) . . . . ?
C3 C4 C5 C1 0.41(19) . . . . ?
C9 C4 C5 C1 174.79(16) . . . . ?
Ru1 C4 C5 C1 -60.37(12) . . . . ?
C3 C4 C5 C10 -176.62(16) . . . . ?
C9 C4 C5 C10 -2.2(3) . . . . ?
Ru1 C4 C5 C10 122.60(17) . . . . ?
C3 C4 C5 Ru1 60.78(12) . . . . ?
C9 C4 C5 Ru1 -124.84(18) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp16fr
_database_code_depnum_ccdc_archive 'CCDC 1870527'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2018-09-28 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 N3 Ru'
_chemical_formula_sum            'C37 H51 N3 Ru'
_chemical_formula_weight         638.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3355(4)
_cell_length_b                   10.4767(4)
_cell_length_c                   19.0232(7)
_cell_angle_alpha                83.065(3)
_cell_angle_beta                 79.713(3)
_cell_angle_gamma                60.953(4)
_cell_volume                     1770.44(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    45538
_cell_measurement_theta_min      4.7110
_cell_measurement_theta_max      76.0960

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_min  0.93020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_oxdiff_exptl_absorpt_empirical_full_max 1.300
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            73296
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.729
_diffrn_reflns_theta_max         76.262
_diffrn_reflns_theta_full        75.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7365
_reflns_number_gt                6866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXS-97 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
All H atoms were placed in idealised positions and refined using a riding
model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom.
Ordered methyl groups were treated as rigid bodies and allowed to
rotate around the E-CH3 bond.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

One isopropyl group is disordered and was refined on two positions (SADI
and ISOR restraints were applied).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.8479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7365
_refine_ls_number_parameters     413
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4522(2) 0.4812(2) 0.25017(9) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.4469(3) 0.6394(2) 0.32454(11) 0.0362(5) Uani 1 1 d . . . . .
H2 H 0.440342 0.682999 0.366921 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4672(3) 0.6890(2) 0.25752(11) 0.0349(5) Uani 1 1 d . . . . .
H3 H 0.477874 0.773979 0.243706 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4071(2) 0.4297(2) 0.38134(9) 0.0288(4) Uani 1 1 d . . . . .
C5 C 0.2616(2) 0.4493(2) 0.39920(10) 0.0321(4) Uani 1 1 d . . . . .
C6 C 0.2342(3) 0.3716(3) 0.45963(11) 0.0399(5) Uani 1 1 d . . . . .
H6 H 0.136733 0.381980 0.473464 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3468(3) 0.2796(3) 0.49977(11) 0.0438(5) Uani 1 1 d . . . . .
H7 H 0.325467 0.228900 0.541192 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4897(3) 0.2612(3) 0.47999(11) 0.0401(5) Uani 1 1 d . . . . .
H8 H 0.566202 0.196615 0.507660 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5238(2) 0.3358(2) 0.41997(10) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.1386(2) 0.5530(3) 0.35567(11) 0.0380(5) Uani 1 1 d . . . . .
H10 H 0.186844 0.557684 0.305634 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0596(3) 0.7074(3) 0.38358(15) 0.0524(6) Uani 1 1 d . . . . .
H11A H 0.013165 0.706155 0.433120 0.079 Uiso 1 1 calc R U . . .
H11B H -0.017539 0.772618 0.353872 0.079 Uiso 1 1 calc R U . . .
H11C H 0.132526 0.742510 0.381627 0.079 Uiso 1 1 calc R U . . .
C12 C 0.0249(3) 0.5012(3) 0.35237(15) 0.0516(6) Uani 1 1 d . . . . .
H12A H 0.077333 0.399984 0.337285 0.077 Uiso 1 1 calc R U . . .
H12B H -0.042657 0.563746 0.317963 0.077 Uiso 1 1 calc R U . . .
H12C H -0.033042 0.506665 0.399751 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6827(3) 0.3094(3) 0.39537(11) 0.0395(5) Uani 1 1 d . . . . .
H13 H 0.676910 0.395127 0.363827 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7653(3) 0.2974(4) 0.45670(14) 0.0557(7) Uani 1 1 d . . . . .
H14A H 0.707424 0.384927 0.485017 0.084 Uiso 1 1 calc R U . . .
H14B H 0.863575 0.288665 0.437370 0.084 Uiso 1 1 calc R U . . .
H14C H 0.777909 0.210846 0.487174 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7669(3) 0.1753(4) 0.35046(18) 0.0738(10) Uani 1 1 d . . . . .
H15A H 0.781332 0.088181 0.380798 0.111 Uiso 1 1 calc R U . . .
H15B H 0.864476 0.166130 0.328999 0.111 Uiso 1 1 calc R U . . .
H15C H 0.709440 0.185000 0.312553 0.111 Uiso 1 1 calc R U . . .
C16 C 0.4841(2) 0.6131(2) 0.13511(9) 0.0227(3) Uani 1 1 d . . . . .
C17 C 0.3549(2) 0.6936(2) 0.10311(10) 0.0272(4) Uani 1 1 d . . . . .
C18 C 0.3730(3) 0.7153(2) 0.02904(11) 0.0335(4) Uani 1 1 d . . . . .
H18 H 0.287262 0.769203 0.005329 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5138(3) 0.6596(2) -0.01055(10) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.523983 0.675306 -0.061016 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6394(3) 0.5814(2) 0.02302(11) 0.0352(5) Uani 1 1 d . . . . .
H20 H 0.735443 0.544934 -0.004702 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6282(2) 0.5548(2) 0.09681(10) 0.0281(4) Uani 1 1 d D . . . .
C22 C 0.1997(2) 0.7517(3) 0.14642(12) 0.0383(5) Uani 1 1 d . . . . .
H22 H 0.210699 0.753398 0.197418 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0924(3) 0.9066(3) 0.1232(2) 0.0733(11) Uani 1 1 d . . . . .
H23A H 0.137319 0.970118 0.123556 0.110 Uiso 1 1 calc R U . . .
H23B H -0.001280 0.942641 0.156281 0.110 Uiso 1 1 calc R U . . .
H23C H 0.071916 0.906976 0.074800 0.110 Uiso 1 1 calc R U . . .
C24 C 0.1338(2) 0.6506(3) 0.14344(13) 0.0396(5) Uani 1 1 d . . . . .
H24A H 0.117224 0.650342 0.094341 0.059 Uiso 1 1 calc R U . . .
H24B H 0.038542 0.685136 0.175201 0.059 Uiso 1 1 calc R U . . .
H24C H 0.203374 0.551336 0.158858 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4268(2) 0.0283(2) 0.28089(10) 0.0291(4) Uani 1 1 d . . . . .
C29 C 0.5737(2) -0.0288(2) 0.24122(11) 0.0310(4) Uani 1 1 d . . . . .
C30 C 0.5595(2) -0.0090(2) 0.16654(10) 0.0294(4) Uani 1 1 d . . . . .
C31 C 0.4044(2) 0.0592(2) 0.16016(10) 0.0271(4) Uani 1 1 d . . . . .
C32 C 0.3218(2) 0.0830(2) 0.23066(10) 0.0281(4) Uani 1 1 d . . . . .
C33 C 0.3887(3) 0.0251(3) 0.36073(11) 0.0456(6) Uani 1 1 d . . . . .
H33A H 0.467599 0.025144 0.382670 0.068 Uiso 1 1 calc R U . . .
H33B H 0.380204 -0.063286 0.376748 0.068 Uiso 1 1 calc R U . . .
H33C H 0.293453 0.111544 0.374925 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7172(3) -0.1056(3) 0.27209(15) 0.0514(6) Uani 1 1 d . . . . .
H34A H 0.791914 -0.083805 0.241907 0.077 Uiso 1 1 calc R U . . .
H34B H 0.752819 -0.211251 0.274233 0.077 Uiso 1 1 calc R U . . .
H34C H 0.700906 -0.072286 0.320409 0.077 Uiso 1 1 calc R U . . .
C35 C 0.6837(3) -0.0548(3) 0.10504(13) 0.0451(5) Uani 1 1 d . . . . .
H35A H 0.654590 0.019391 0.065983 0.068 Uiso 1 1 calc R U . . .
H35B H 0.703882 -0.148498 0.088360 0.068 Uiso 1 1 calc R U . . .
H35C H 0.773967 -0.065309 0.120595 0.068 Uiso 1 1 calc R U . . .
C36 C 0.3409(3) 0.0950(3) 0.09102(11) 0.0383(5) Uani 1 1 d . . . . .
H36A H 0.237770 0.174422 0.097851 0.057 Uiso 1 1 calc R U . . .
H36B H 0.342189 0.008389 0.075619 0.057 Uiso 1 1 calc R U . . .
H36C H 0.401181 0.125575 0.054436 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1566(3) 0.1440(3) 0.24891(14) 0.0453(5) Uani 1 1 d . . . . .
H37A H 0.124690 0.183437 0.296791 0.068 Uiso 1 1 calc R U . . .
H37B H 0.129842 0.066416 0.248001 0.068 Uiso 1 1 calc R U . . .
H37C H 0.106687 0.222175 0.213928 0.068 Uiso 1 1 calc R U . . .
N1 N 0.4372(2) 0.51224(18) 0.32099(8) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.46966(19) 0.59346(18) 0.21163(8) 0.0271(3) Uani 1 1 d . . . . .
N3 N 0.44822(18) 0.37312(17) 0.22657(8) 0.0242(3) Uani 1 1 d . . . . .
Ru1 Ru 0.44888(2) 0.19815(2) 0.21689(2) 0.02172(5) Uani 1 1 d . . . . .
C25 C 0.7591(10) 0.4569(11) 0.1399(6) 0.0328(19) Uani 0.536(18) 1 d D U P A 1
H25 H 0.719414 0.457447 0.191863 0.039 Uiso 0.536(18) 1 calc R U P A 1
C26 C 0.8706(10) 0.5179(9) 0.1285(7) 0.059(2) Uani 0.536(18) 1 d D U P A 1
H26A H 0.904352 0.523667 0.077267 0.089 Uiso 0.536(18) 1 calc R U P A 1
H26B H 0.956744 0.453061 0.153232 0.089 Uiso 0.536(18) 1 calc R U P A 1
H26C H 0.821601 0.615608 0.147784 0.089 Uiso 0.536(18) 1 calc R U P A 1
C27A C 0.8345(17) 0.3006(13) 0.1140(7) 0.055(3) Uani 0.536(18) 1 d D U P A 1
H27A H 0.762192 0.263433 0.122565 0.083 Uiso 0.536(18) 1 calc R U P A 1
H27B H 0.918979 0.237922 0.140166 0.083 Uiso 0.536(18) 1 calc R U P A 1
H27C H 0.870609 0.300417 0.062726 0.083 Uiso 0.536(18) 1 calc R U P A 1
C25A C 0.7737(10) 0.4687(12) 0.1263(6) 0.030(2) Uani 0.464(18) 1 d D U P A 2
H25A H 0.754342 0.501504 0.176086 0.035 Uiso 0.464(18) 1 calc R U P A 2
C26A C 0.9048(8) 0.4888(9) 0.0889(7) 0.053(2) Uani 0.464(18) 1 d D U P A 2
H26D H 0.941171 0.440936 0.043059 0.079 Uiso 0.464(18) 1 calc R U P A 2
H26E H 0.985069 0.445259 0.118937 0.079 Uiso 0.464(18) 1 calc R U P A 2
H26F H 0.873229 0.593356 0.080621 0.079 Uiso 0.464(18) 1 calc R U P A 2
C39A C 0.8146(17) 0.3072(14) 0.1336(7) 0.039(2) Uani 0.464(18) 1 d D U P A 2
H39A H 0.728640 0.296719 0.158725 0.058 Uiso 0.464(18) 1 calc R U P A 2
H39B H 0.899084 0.254020 0.160865 0.058 Uiso 0.464(18) 1 calc R U P A 2
H39C H 0.842431 0.267206 0.086016 0.058 Uiso 0.464(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.289(2) . ?
C1 N2 1.380(2) . ?
C1 N1 1.388(2) . ?
C2 C3 1.338(3) . ?
C2 N1 1.394(2) . ?
C3 N2 1.394(2) . ?
C4 C9 1.397(3) . ?
C4 C5 1.397(3) . ?
C4 N1 1.434(2) . ?
C5 C6 1.395(3) . ?
C5 C10 1.516(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.395(3) . ?
C9 C13 1.520(3) . ?
C10 C12 1.528(3) . ?
C10 C11 1.529(3) . ?
C13 C15 1.516(4) . ?
C13 C14 1.523(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.399(3) . ?
C16 N2 1.436(2) . ?
C17 C18 1.394(3) . ?
C17 C22 1.524(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.393(3) . ?
C21 C25A 1.500(9) . ?
C21 C25 1.549(8) . ?
C22 C23 1.521(4) . ?
C22 C24 1.522(3) . ?
C28 C29 1.432(3) . ?
C28 C32 1.433(3) . ?
C28 C33 1.500(3) . ?
C28 Ru1 2.1151(18) . ?
C29 C30 1.434(3) . ?
C29 C34 1.493(3) . ?
C29 Ru1 2.121(2) . ?
C30 C31 1.425(3) . ?
C30 C35 1.500(3) . ?
C30 Ru1 2.1533(19) . ?
C31 C32 1.433(3) . ?
C31 C36 1.501(3) . ?
C31 Ru1 2.1679(17) . ?
C32 C37 1.492(3) . ?
C32 Ru1 2.1420(17) . ?
N3 Ru1 1.8608(15) . ?
C25 C27A 1.533(10) . ?
C25 C26 1.541(10) . ?
C25A C26A 1.511(9) . ?
C25A C39A 1.526(11) . ?

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
N3 C1 N2 128.44(16) . . ?
N3 C1 N1 127.42(16) . . ?
N2 C1 N1 104.13(14) . . ?
C3 C2 N1 107.70(16) . . ?
C2 C3 N2 107.60(17) . . ?
C9 C4 C5 123.37(18) . . ?
C9 C4 N1 118.44(18) . . ?
C5 C4 N1 118.19(18) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 121.7(2) . . ?
C4 C5 C10 121.37(18) . . ?
C7 C6 C5 121.1(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 C9 121.0(2) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C13 121.3(2) . . ?
C4 C9 C13 121.48(18) . . ?
C5 C10 C12 113.0(2) . . ?
C5 C10 C11 111.09(18) . . ?
C12 C10 C11 110.3(2) . . ?
C15 C13 C9 109.38(19) . . ?
C15 C13 C14 111.5(2) . . ?
C9 C13 C14 113.28(19) . . ?
C17 C16 C21 123.38(16) . . ?
C17 C16 N2 118.54(16) . . ?
C21 C16 N2 118.03(17) . . ?
C16 C17 C18 117.14(18) . . ?
C16 C17 C22 121.85(17) . . ?
C18 C17 C22 120.98(19) . . ?
C19 C18 C17 121.05(19) . . ?
C20 C19 C18 120.23(18) . . ?
C19 C20 C21 121.25(19) . . ?
C20 C21 C16 116.94(18) . . ?
C20 C21 C25A 115.7(5) . . ?
C16 C21 C25A 127.4(5) . . ?
C20 C21 C25 126.2(4) . . ?
C16 C21 C25 116.7(4) . . ?
C23 C22 C24 110.08(19) . . ?
C23 C22 C17 113.0(2) . . ?
C24 C22 C17 110.96(17) . . ?
C29 C28 C32 107.83(16) . . ?
C29 C28 C33 126.5(2) . . ?
C32 C28 C33 125.6(2) . . ?
C29 C28 Ru1 70.49(11) . . ?
C32 C28 Ru1 71.34(10) . . ?
C33 C28 Ru1 125.94(14) . . ?
C28 C29 C30 108.11(17) . . ?
C28 C29 C34 126.0(2) . . ?
C30 C29 C34 125.8(2) . . ?
C28 C29 Ru1 70.01(11) . . ?
C30 C29 Ru1 71.60(11) . . ?
C34 C29 Ru1 127.49(15) . . ?
C31 C30 C29 107.90(17) . . ?
C31 C30 C35 125.05(19) . . ?
C29 C30 C35 127.0(2) . . ?
C31 C30 Ru1 71.30(11) . . ?
C29 C30 Ru1 69.20(11) . . ?
C35 C30 Ru1 126.36(15) . . ?
C30 C31 C32 108.28(16) . . ?
C30 C31 C36 125.18(18) . . ?
C32 C31 C36 126.52(19) . . ?
C30 C31 Ru1 70.19(10) . . ?
C32 C31 Ru1 69.60(10) . . ?
C36 C31 Ru1 127.34(14) . . ?
C28 C32 C31 107.87(17) . . ?
C28 C32 C37 125.79(19) . . ?
C31 C32 C37 126.21(19) . . ?
C28 C32 Ru1 69.31(10) . . ?
C31 C32 Ru1 71.55(10) . . ?
C37 C32 Ru1 127.92(15) . . ?
C1 N1 C2 110.11(15) . . ?
C1 N1 C4 124.49(15) . . ?
C2 N1 C4 125.30(15) . . ?
C1 N2 C3 110.46(15) . . ?
C1 N2 C16 125.42(14) . . ?
C3 N2 C16 124.10(15) . . ?
C1 N3 Ru1 165.03(13) . . ?
N3 Ru1 C28 139.96(7) . . ?
N3 Ru1 C29 140.23(7) . . ?
C28 Ru1 C29 39.50(8) . . ?
N3 Ru1 C32 146.69(7) . . ?
C28 Ru1 C32 39.35(7) . . ?
C29 Ru1 C32 65.79(8) . . ?
N3 Ru1 C30 146.97(7) . . ?
C28 Ru1 C30 65.85(7) . . ?
C29 Ru1 C30 39.20(7) . . ?
C32 Ru1 C30 65.27(8) . . ?
N3 Ru1 C31 151.71(7) . . ?
C28 Ru1 C31 65.50(7) . . ?
C29 Ru1 C31 65.21(7) . . ?
C32 Ru1 C31 38.85(7) . . ?
C30 Ru1 C31 38.50(8) . . ?
C27A C25 C26 110.9(9) . . ?
C27A C25 C21 108.7(8) . . ?
C26 C25 C21 109.1(7) . . ?
C21 C25A C26A 117.5(7) . . ?
C21 C25A C39A 109.7(9) . . ?
C26A C25A C39A 110.9(8) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.2(3) . . . . ?
C9 C4 C5 C6 1.1(3) . . . . ?
N1 C4 C5 C6 -177.77(18) . . . . ?
C9 C4 C5 C10 179.81(18) . . . . ?
N1 C4 C5 C10 1.0(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C10 C5 C6 C7 -178.7(2) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C7 C8 C9 C13 -176.4(2) . . . . ?
C5 C4 C9 C8 -1.2(3) . . . . ?
N1 C4 C9 C8 177.62(18) . . . . ?
C5 C4 C9 C13 175.43(19) . . . . ?
N1 C4 C9 C13 -5.7(3) . . . . ?
C6 C5 C10 C12 -34.7(3) . . . . ?
C4 C5 C10 C12 146.6(2) . . . . ?
C6 C5 C10 C11 89.8(3) . . . . ?
C4 C5 C10 C11 -88.9(2) . . . . ?
C8 C9 C13 C15 82.9(3) . . . . ?
C4 C9 C13 C15 -93.5(3) . . . . ?
C8 C9 C13 C14 -42.1(3) . . . . ?
C4 C9 C13 C14 141.4(2) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
N2 C16 C17 C18 177.65(16) . . . . ?
C21 C16 C17 C22 178.23(17) . . . . ?
N2 C16 C17 C22 -4.3(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C22 C17 C18 C19 -178.46(19) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C19 C20 C21 C25A -179.8(5) . . . . ?
C19 C20 C21 C25 173.9(5) . . . . ?
C17 C16 C21 C20 0.5(3) . . . . ?
N2 C16 C21 C20 -176.96(16) . . . . ?
C17 C16 C21 C25A 179.1(6) . . . . ?
N2 C16 C21 C25A 1.6(6) . . . . ?
C17 C16 C21 C25 -174.9(5) . . . . ?
N2 C16 C21 C25 7.6(5) . . . . ?
C16 C17 C22 C23 138.4(2) . . . . ?
C18 C17 C22 C23 -43.6(3) . . . . ?
C16 C17 C22 C24 -97.5(2) . . . . ?
C18 C17 C22 C24 80.5(3) . . . . ?
C32 C28 C29 C30 0.1(2) . . . . ?
C33 C28 C29 C30 177.36(18) . . . . ?
Ru1 C28 C29 C30 -61.81(13) . . . . ?
C32 C28 C29 C34 -175.6(2) . . . . ?
C33 C28 C29 C34 1.6(3) . . . . ?
Ru1 C28 C29 C34 122.4(2) . . . . ?
C32 C28 C29 Ru1 61.93(13) . . . . ?
C33 C28 C29 Ru1 -120.82(19) . . . . ?
C28 C29 C30 C31 -0.3(2) . . . . ?
C34 C29 C30 C31 175.5(2) . . . . ?
Ru1 C29 C30 C31 -61.11(13) . . . . ?
C28 C29 C30 C35 -178.68(19) . . . . ?
C34 C29 C30 C35 -2.9(3) . . . . ?
Ru1 C29 C30 C35 120.5(2) . . . . ?
C28 C29 C30 Ru1 60.80(13) . . . . ?
C34 C29 C30 Ru1 -123.4(2) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
C35 C30 C31 C32 178.80(19) . . . . ?
Ru1 C30 C31 C32 -59.40(13) . . . . ?
C29 C30 C31 C36 -177.89(18) . . . . ?
C35 C30 C31 C36 0.5(3) . . . . ?
Ru1 C30 C31 C36 122.33(19) . . . . ?
C29 C30 C31 Ru1 59.78(13) . . . . ?
C35 C30 C31 Ru1 -121.8(2) . . . . ?
C29 C28 C32 C31 0.1(2) . . . . ?
C33 C28 C32 C31 -177.15(18) . . . . ?
Ru1 C28 C32 C31 61.50(13) . . . . ?
C29 C28 C32 C37 176.10(19) . . . . ?
C33 C28 C32 C37 -1.2(3) . . . . ?
Ru1 C28 C32 C37 -122.5(2) . . . . ?
C29 C28 C32 Ru1 -61.38(13) . . . . ?
C33 C28 C32 Ru1 121.35(19) . . . . ?
C30 C31 C32 C28 -0.3(2) . . . . ?
C36 C31 C32 C28 177.93(18) . . . . ?
Ru1 C31 C32 C28 -60.08(12) . . . . ?
C30 C31 C32 C37 -176.27(19) . . . . ?
C36 C31 C32 C37 2.0(3) . . . . ?
Ru1 C31 C32 C37 124.0(2) . . . . ?
C30 C31 C32 Ru1 59.76(13) . . . . ?
C36 C31 C32 Ru1 -121.99(19) . . . . ?
N3 C1 N1 C2 -179.6(2) . . . . ?
N2 C1 N1 C2 -0.5(2) . . . . ?
N3 C1 N1 C4 -3.1(3) . . . . ?
N2 C1 N1 C4 175.97(18) . . . . ?
C3 C2 N1 C1 0.2(3) . . . . ?
C3 C2 N1 C4 -176.3(2) . . . . ?
C9 C4 N1 C1 105.0(2) . . . . ?
C5 C4 N1 C1 -76.1(3) . . . . ?
C9 C4 N1 C2 -79.0(3) . . . . ?
C5 C4 N1 C2 99.9(2) . . . . ?
N3 C1 N2 C3 179.7(2) . . . . ?
N1 C1 N2 C3 0.7(2) . . . . ?
N3 C1 N2 C16 1.4(3) . . . . ?
N1 C1 N2 C16 -177.63(18) . . . . ?
C2 C3 N2 C1 -0.6(3) . . . . ?
C2 C3 N2 C16 177.75(19) . . . . ?
C17 C16 N2 C1 88.8(2) . . . . ?
C21 C16 N2 C1 -93.6(2) . . . . ?
C17 C16 N2 C3 -89.3(2) . . . . ?
C21 C16 N2 C3 88.3(2) . . . . ?
N2 C1 N3 Ru1 166.3(4) . . . . ?
N1 C1 N3 Ru1 -14.9(7) . . . . ?
C1 N3 Ru1 C28 15.4(6) . . . . ?
C1 N3 Ru1 C29 -48.2(6) . . . . ?
C1 N3 Ru1 C32 83.2(6) . . . . ?
C1 N3 Ru1 C30 -116.2(5) . . . . ?
C1 N3 Ru1 C31 163.7(5) . . . . ?
C20 C21 C25 C27A -60.8(11) . . . . ?
C16 C21 C25 C27A 114.2(10) . . . . ?
C20 C21 C25 C26 60.2(9) . . . . ?
C16 C21 C25 C26 -124.8(6) . . . . ?
C20 C21 C25A C26A 32.8(11) . . . . ?
C16 C21 C25A C26A -145.8(7) . . . . ?
C20 C21 C25A C39A -95.0(9) . . . . ?
C16 C21 C25A C39A 86.3(9) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.057

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp38fr
_database_code_depnum_ccdc_archive 'CCDC 1870531'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2018-09-28 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 N4 O Ru'
_chemical_formula_sum            'C42 H60 N4 O Ru'
_chemical_formula_weight         738.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4313(3)
_cell_length_b                   18.5572(4)
_cell_length_c                   20.5081(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.352(2)
_cell_angle_gamma                90
_cell_volume                     3952.57(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43452
_cell_measurement_theta_min      4.2380
_cell_measurement_theta_max      75.9880

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_min  0.20872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.609
_oxdiff_exptl_absorpt_empirical_full_max 3.233
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            160975
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         76.161
_diffrn_reflns_theta_full        75.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8253
_reflns_number_gt                7424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXS-97 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
All H atoms were placed in idealised positions and refined using a riding
model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom.
Ordered methyl groups were treated as rigid bodies and allowed to
rotate around the E-CH3 bond.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.9794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8253
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31649(2) 0.64987(2) 0.56637(2) 0.01525(6) Uani 1 1 d . . . . .
O1 O 0.09854(14) 0.78133(8) 0.64596(7) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.43453(17) 0.76875(9) 0.73921(8) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.33688(18) 0.85503(9) 0.68177(8) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.30565(17) 0.73479(9) 0.63946(8) 0.0165(3) Uani 1 1 d . . . . .
N4 N 0.15404(17) 0.71240(9) 0.55713(8) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.35606(19) 0.78178(10) 0.68259(9) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.3980(2) 0.88592(11) 0.73798(10) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.397274 0.935544 0.749334 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4582(2) 0.83310(11) 0.77335(10) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.507942 0.838512 0.814267 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4734(2) 0.70040(10) 0.76787(9) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.6065(2) 0.68786(11) 0.78250(10) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.6421(2) 0.62389(12) 0.81538(10) 0.0217(4) Uani 1 1 d . . . . .
H6 H 0.730761 0.614017 0.826692 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5506(2) 0.57459(11) 0.83179(10) 0.0231(4) Uani 1 1 d . . . . .
H7 H 0.577059 0.530791 0.852933 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4210(2) 0.58895(11) 0.81750(10) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.359378 0.554648 0.828984 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3787(2) 0.65296(10) 0.78648(10) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.7105(2) 0.74120(12) 0.76712(10) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.671124 0.777920 0.735667 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8233(2) 0.70560(13) 0.73688(11) 0.0271(5) Uani 1 1 d . . . . .
H11A H 0.870034 0.674208 0.769377 0.041 Uiso 1 1 calc R U . . .
H11B H 0.881606 0.742877 0.723085 0.041 Uiso 1 1 calc R U . . .
H11C H 0.790544 0.676901 0.698801 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7657(2) 0.78010(13) 0.82978(12) 0.0294(5) Uani 1 1 d . . . . .
H12A H 0.696259 0.805436 0.849309 0.044 Uiso 1 1 calc R U . . .
H12B H 0.831087 0.814912 0.818914 0.044 Uiso 1 1 calc R U . . .
H12C H 0.804942 0.744738 0.861056 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2355(2) 0.66980(11) 0.77838(10) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.224182 0.718388 0.757549 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1607(2) 0.61509(12) 0.73351(11) 0.0248(4) Uani 1 1 d . . . . .
H14A H 0.197079 0.613619 0.691150 0.037 Uiso 1 1 calc R U . . .
H14B H 0.070047 0.629431 0.726908 0.037 Uiso 1 1 calc R U . . .
H14C H 0.167350 0.567255 0.753790 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1814(2) 0.67318(14) 0.84567(12) 0.0305(5) Uani 1 1 d . . . . .
H15A H 0.187404 0.625439 0.866162 0.046 Uiso 1 1 calc R U . . .
H15B H 0.091088 0.688374 0.839981 0.046 Uiso 1 1 calc R U . . .
H15C H 0.231346 0.707876 0.873703 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2784(2) 0.89860(10) 0.62882(10) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.3411(2) 0.90433(11) 0.57122(10) 0.0223(4) Uani 1 1 d . . . . .
C18 C 0.2876(3) 0.95235(12) 0.52336(11) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.325177 0.956558 0.483080 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1808(3) 0.99379(13) 0.53377(12) 0.0337(6) Uani 1 1 d . . . . .
H19 H 0.148054 1.027247 0.501331 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1218(2) 0.98679(12) 0.59090(13) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.048566 1.015483 0.597241 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1681(2) 0.93811(11) 0.63968(11) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.4644(2) 0.86324(12) 0.56191(11) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.452492 0.812467 0.576521 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4965(3) 0.86096(14) 0.49038(12) 0.0350(6) Uani 1 1 d . . . . .
H23A H 0.422973 0.841361 0.462769 0.053 Uiso 1 1 calc R U . . .
H23B H 0.571999 0.830238 0.486936 0.053 Uiso 1 1 calc R U . . .
H23C H 0.515086 0.909831 0.475781 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5805(2) 0.89495(14) 0.60417(12) 0.0317(5) Uani 1 1 d . . . . .
H24A H 0.657174 0.865834 0.598782 0.048 Uiso 1 1 calc R U . . .
H24B H 0.562969 0.894641 0.650293 0.048 Uiso 1 1 calc R U . . .
H24C H 0.595301 0.944580 0.590351 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0988(2) 0.93052(12) 0.70145(12) 0.0269(5) Uani 1 1 d . . . . .
H25 H 0.134938 0.887414 0.726012 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0463(2) 0.91830(13) 0.68531(15) 0.0356(6) Uani 1 1 d . . . . .
H26A H -0.084657 0.960809 0.662820 0.053 Uiso 1 1 calc R U . . .
H26B H -0.086791 0.910276 0.725942 0.053 Uiso 1 1 calc R U . . .
H26C H -0.060118 0.876035 0.656874 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1210(3) 0.99661(13) 0.74634(13) 0.0319(5) Uani 1 1 d . . . . .
H27A H 0.213353 1.002043 0.759270 0.048 Uiso 1 1 calc R U . . .
H27B H 0.075189 0.990011 0.785501 0.048 Uiso 1 1 calc R U . . .
H27C H 0.088678 1.039872 0.722840 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1747(2) 0.74768(10) 0.61458(10) 0.0171(4) Uani 1 1 d . . . . .
C29 C 0.0251(2) 0.71462(11) 0.52151(10) 0.0216(4) Uani 1 1 d . . . . .
C30 C -0.0752(2) 0.68105(14) 0.56241(12) 0.0314(5) Uani 1 1 d . . . . .
H30A H -0.047185 0.632622 0.576469 0.047 Uiso 1 1 calc R U . . .
H30B H -0.158214 0.677960 0.535921 0.047 Uiso 1 1 calc R U . . .
H30C H -0.084365 0.711106 0.600996 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0299(2) 0.67108(12) 0.45896(11) 0.0251(4) Uani 1 1 d . . . . .
H31A H 0.093741 0.692200 0.432427 0.038 Uiso 1 1 calc R U . . .
H31B H -0.054963 0.671751 0.434077 0.038 Uiso 1 1 calc R U . . .
H31C H 0.054085 0.621234 0.470073 0.038 Uiso 1 1 calc R U . . .
C32 C -0.0114(3) 0.79299(13) 0.50350(12) 0.0309(5) Uani 1 1 d . . . . .
H32A H -0.018696 0.820821 0.543598 0.046 Uiso 1 1 calc R U . . .
H32B H -0.094093 0.793701 0.476545 0.046 Uiso 1 1 calc R U . . .
H32C H 0.055231 0.814325 0.478892 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4986(2) 0.59292(11) 0.57528(10) 0.0195(4) Uani 1 1 d . . . . .
C34 C 0.4669(2) 0.61798(11) 0.50970(10) 0.0208(4) Uani 1 1 d . . . . .
C35 C 0.3490(2) 0.58362(11) 0.48354(10) 0.0209(4) Uani 1 1 d . . . . .
C36 C 0.3045(2) 0.54053(11) 0.53416(11) 0.0214(4) Uani 1 1 d . . . . .
C37 C 0.3973(2) 0.54636(11) 0.59155(10) 0.0206(4) Uani 1 1 d . . . . .
C38 C 0.6150(2) 0.61351(13) 0.61907(12) 0.0268(5) Uani 1 1 d . . . . .
H38A H 0.688119 0.583774 0.608870 0.040 Uiso 1 1 calc R U . . .
H38B H 0.598388 0.605863 0.664820 0.040 Uiso 1 1 calc R U . . .
H38C H 0.634862 0.664426 0.612328 0.040 Uiso 1 1 calc R U . . .
C39 C 0.5476(2) 0.66616(13) 0.47178(12) 0.0287(5) Uani 1 1 d . . . . .
H39A H 0.599746 0.697675 0.502069 0.043 Uiso 1 1 calc R U . . .
H39B H 0.491646 0.695592 0.441363 0.043 Uiso 1 1 calc R U . . .
H39C H 0.604375 0.636801 0.447064 0.043 Uiso 1 1 calc R U . . .
C40 C 0.2959(2) 0.58663(13) 0.41302(11) 0.0286(5) Uani 1 1 d . . . . .
H40A H 0.348913 0.556760 0.386696 0.043 Uiso 1 1 calc R U . . .
H40B H 0.296815 0.636572 0.397549 0.043 Uiso 1 1 calc R U . . .
H40C H 0.207253 0.568514 0.408776 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1888(2) 0.49273(12) 0.52969(13) 0.0297(5) Uani 1 1 d . . . . .
H41A H 0.129269 0.507343 0.492232 0.045 Uiso 1 1 calc R U . . .
H41B H 0.145792 0.496806 0.570012 0.045 Uiso 1 1 calc R U . . .
H41C H 0.215507 0.442688 0.523875 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3912(3) 0.50546(12) 0.65360(11) 0.0283(5) Uani 1 1 d . . . . .
H42A H 0.300939 0.497864 0.661493 0.042 Uiso 1 1 calc R U . . .
H42B H 0.434770 0.532870 0.690033 0.042 Uiso 1 1 calc R U . . .
H42C H 0.433744 0.458728 0.650134 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.0480(17) . ?
Ru1 C34 2.122(2) . ?
Ru1 C36 2.1338(19) . ?
Ru1 C37 2.141(2) . ?
Ru1 C35 2.149(2) . ?
Ru1 C33 2.167(2) . ?
Ru1 N3 2.1852(16) . ?
Ru1 C28 2.595(2) . ?
O1 C28 1.237(3) . ?
N1 C1 1.378(2) . ?
N1 C3 1.395(2) . ?
N1 C4 1.440(2) . ?
N2 C1 1.374(2) . ?
N2 C2 1.388(3) . ?
N2 C16 1.443(2) . ?
N3 C1 1.316(3) . ?
N3 C28 1.433(3) . ?
N4 C28 1.348(3) . ?
N4 C29 1.470(3) . ?
C2 C3 1.340(3) . ?
C4 C9 1.402(3) . ?
C4 C5 1.412(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.523(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.399(3) . ?
C9 C13 1.520(3) . ?
C10 C11 1.530(3) . ?
C10 C12 1.538(3) . ?
C13 C14 1.533(3) . ?
C13 C15 1.540(3) . ?
C16 C21 1.400(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.522(3) . ?
C18 C19 1.386(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.400(3) . ?
C21 C25 1.522(3) . ?
C22 C23 1.535(3) . ?
C22 C24 1.539(3) . ?
C25 C26 1.536(3) . ?
C25 C27 1.538(3) . ?
C29 C31 1.521(3) . ?
C29 C30 1.533(3) . ?
C29 C32 1.540(3) . ?
C33 C37 1.428(3) . ?
C33 C34 1.432(3) . ?
C33 C38 1.491(3) . ?
C34 C35 1.444(3) . ?
C34 C39 1.495(3) . ?
C35 C36 1.422(3) . ?
C35 C40 1.501(3) . ?
C36 C37 1.457(3) . ?
C36 C41 1.493(3) . ?
C37 C42 1.488(3) . ?

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
N4 Ru1 C34 139.03(8) . . ?
N4 Ru1 C36 119.08(8) . . ?
C34 Ru1 C36 65.82(8) . . ?
N4 Ru1 C37 146.54(8) . . ?
C34 Ru1 C37 65.63(8) . . ?
C36 Ru1 C37 39.84(8) . . ?
N4 Ru1 C35 116.18(7) . . ?
C34 Ru1 C35 39.50(8) . . ?
C36 Ru1 C35 38.79(8) . . ?
C37 Ru1 C35 65.80(8) . . ?
N4 Ru1 C33 174.62(7) . . ?
C34 Ru1 C33 39.00(8) . . ?
C36 Ru1 C33 65.67(8) . . ?
C37 Ru1 C33 38.72(8) . . ?
C35 Ru1 C33 65.54(8) . . ?
N4 Ru1 N3 63.86(6) . . ?
C34 Ru1 N3 131.69(7) . . ?
C36 Ru1 N3 153.23(8) . . ?
C37 Ru1 N3 121.73(7) . . ?
C35 Ru1 N3 167.63(8) . . ?
C33 Ru1 N3 113.27(7) . . ?
N4 Ru1 C28 30.99(6) . . ?
C34 Ru1 C28 151.72(7) . . ?
C36 Ru1 C28 139.82(8) . . ?
C37 Ru1 C28 139.57(7) . . ?
C35 Ru1 C28 147.02(7) . . ?
C33 Ru1 C28 146.67(7) . . ?
N3 Ru1 C28 33.52(6) . . ?
C1 N1 C3 109.64(16) . . ?
C1 N1 C4 128.37(16) . . ?
C3 N1 C4 121.30(16) . . ?
C1 N2 C2 110.09(16) . . ?
C1 N2 C16 127.92(17) . . ?
C2 N2 C16 121.52(16) . . ?
C1 N3 C28 115.88(17) . . ?
C1 N3 Ru1 153.60(15) . . ?
C28 N3 Ru1 89.13(11) . . ?
C28 N4 C29 119.02(18) . . ?
C28 N4 Ru1 97.53(13) . . ?
C29 N4 Ru1 140.59(13) . . ?
N3 C1 N2 126.78(18) . . ?
N3 C1 N1 128.21(18) . . ?
N2 C1 N1 104.96(16) . . ?
C3 C2 N2 107.64(17) . . ?
C2 C3 N1 107.62(17) . . ?
C9 C4 C5 122.84(18) . . ?
C9 C4 N1 119.03(19) . . ?
C5 C4 N1 117.75(18) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 119.3(2) . . ?
C4 C5 C10 123.66(18) . . ?
C7 C6 C5 121.3(2) . . ?
C8 C7 C6 120.22(19) . . ?
C7 C8 C9 121.4(2) . . ?
C8 C9 C4 117.2(2) . . ?
C8 C9 C13 119.29(19) . . ?
C4 C9 C13 123.45(18) . . ?
C5 C10 C11 113.13(18) . . ?
C5 C10 C12 110.49(18) . . ?
C11 C10 C12 107.42(18) . . ?
C9 C13 C14 111.65(18) . . ?
C9 C13 C15 110.41(18) . . ?
C14 C13 C15 110.89(19) . . ?
C21 C16 C17 123.23(19) . . ?
C21 C16 N2 118.03(19) . . ?
C17 C16 N2 118.48(19) . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C22 121.1(2) . . ?
C16 C17 C22 122.15(19) . . ?
C19 C18 C17 121.2(2) . . ?
C20 C19 C18 120.5(2) . . ?
C19 C20 C21 121.1(2) . . ?
C16 C21 C20 117.3(2) . . ?
C16 C21 C25 123.02(19) . . ?
C20 C21 C25 119.7(2) . . ?
C17 C22 C23 113.3(2) . . ?
C17 C22 C24 111.55(19) . . ?
C23 C22 C24 108.5(2) . . ?
C21 C25 C26 111.6(2) . . ?
C21 C25 C27 111.58(19) . . ?
C26 C25 C27 109.7(2) . . ?
O1 C28 N4 129.94(19) . . ?
O1 C28 N3 122.42(18) . . ?
N4 C28 N3 107.43(17) . . ?
O1 C28 Ru1 165.43(15) . . ?
N4 C28 Ru1 51.48(10) . . ?
N3 C28 Ru1 57.35(10) . . ?
N4 C29 C31 107.69(18) . . ?
N4 C29 C30 110.87(18) . . ?
C31 C29 C30 108.87(18) . . ?
N4 C29 C32 109.91(18) . . ?
C31 C29 C32 109.05(18) . . ?
C30 C29 C32 110.4(2) . . ?
C37 C33 C34 107.73(18) . . ?
C37 C33 C38 126.3(2) . . ?
C34 C33 C38 125.9(2) . . ?
C37 C33 Ru1 69.68(12) . . ?
C34 C33 Ru1 68.80(12) . . ?
C38 C33 Ru1 125.72(15) . . ?
C33 C34 C35 108.65(19) . . ?
C33 C34 C39 126.2(2) . . ?
C35 C34 C39 124.9(2) . . ?
C33 C34 Ru1 72.20(12) . . ?
C35 C34 Ru1 71.27(12) . . ?
C39 C34 Ru1 126.81(15) . . ?
C36 C35 C34 107.57(18) . . ?
C36 C35 C40 127.5(2) . . ?
C34 C35 C40 124.5(2) . . ?
C36 C35 Ru1 70.02(11) . . ?
C34 C35 Ru1 69.22(11) . . ?
C40 C35 Ru1 132.00(15) . . ?
C35 C36 C37 108.08(19) . . ?
C35 C36 C41 127.3(2) . . ?
C37 C36 C41 124.5(2) . . ?
C35 C36 Ru1 71.19(11) . . ?
C37 C36 Ru1 70.36(11) . . ?
C41 C36 Ru1 127.41(16) . . ?
C33 C37 C36 107.86(18) . . ?
C33 C37 C42 126.9(2) . . ?
C36 C37 C42 125.1(2) . . ?
C33 C37 Ru1 71.60(11) . . ?
C36 C37 Ru1 69.80(11) . . ?
C42 C37 Ru1 128.04(15) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N3 C1 N2 -38.5(3) . . . . ?
Ru1 N3 C1 N2 121.4(3) . . . . ?
C28 N3 C1 N1 138.7(2) . . . . ?
Ru1 N3 C1 N1 -61.4(4) . . . . ?
C2 N2 C1 N3 175.4(2) . . . . ?
C16 N2 C1 N3 -12.5(4) . . . . ?
C2 N2 C1 N1 -2.3(2) . . . . ?
C16 N2 C1 N1 169.8(2) . . . . ?
C3 N1 C1 N3 -175.4(2) . . . . ?
C4 N1 C1 N3 -5.0(4) . . . . ?
C3 N1 C1 N2 2.3(2) . . . . ?
C4 N1 C1 N2 172.68(19) . . . . ?
C1 N2 C2 C3 1.6(3) . . . . ?
C16 N2 C2 C3 -171.1(2) . . . . ?
N2 C2 C3 N1 -0.1(3) . . . . ?
C1 N1 C3 C2 -1.4(2) . . . . ?
C4 N1 C3 C2 -172.59(19) . . . . ?
C1 N1 C4 C9 -60.3(3) . . . . ?
C3 N1 C4 C9 109.1(2) . . . . ?
C1 N1 C4 C5 126.6(2) . . . . ?
C3 N1 C4 C5 -64.0(3) . . . . ?
C9 C4 C5 C6 1.8(3) . . . . ?
N1 C4 C5 C6 174.67(17) . . . . ?
C9 C4 C5 C10 -175.41(19) . . . . ?
N1 C4 C5 C10 -2.6(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C10 C5 C6 C7 178.43(19) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C4 2.8(3) . . . . ?
C7 C8 C9 C13 -173.53(19) . . . . ?
C5 C4 C9 C8 -3.7(3) . . . . ?
N1 C4 C9 C8 -176.47(17) . . . . ?
C5 C4 C9 C13 172.45(18) . . . . ?
N1 C4 C9 C13 -0.3(3) . . . . ?
C6 C5 C10 C11 47.4(3) . . . . ?
C4 C5 C10 C11 -135.4(2) . . . . ?
C6 C5 C10 C12 -73.1(2) . . . . ?
C4 C5 C10 C12 104.1(2) . . . . ?
C8 C9 C13 C14 -64.5(2) . . . . ?
C4 C9 C13 C14 119.4(2) . . . . ?
C8 C9 C13 C15 59.3(3) . . . . ?
C4 C9 C13 C15 -116.8(2) . . . . ?
C1 N2 C16 C21 120.0(2) . . . . ?
C2 N2 C16 C21 -68.7(3) . . . . ?
C1 N2 C16 C17 -65.6(3) . . . . ?
C2 N2 C16 C17 105.7(2) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
N2 C16 C17 C18 -174.28(18) . . . . ?
C21 C16 C17 C22 177.22(19) . . . . ?
N2 C16 C17 C22 3.1(3) . . . . ?
C16 C17 C18 C19 2.3(3) . . . . ?
C22 C17 C18 C19 -175.2(2) . . . . ?
C17 C18 C19 C20 -2.3(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C17 C16 C21 C20 -1.8(3) . . . . ?
N2 C16 C21 C20 172.33(18) . . . . ?
C17 C16 C21 C25 178.64(19) . . . . ?
N2 C16 C21 C25 -7.2(3) . . . . ?
C19 C20 C21 C16 1.8(3) . . . . ?
C19 C20 C21 C25 -178.6(2) . . . . ?
C18 C17 C22 C23 -18.1(3) . . . . ?
C16 C17 C22 C23 164.6(2) . . . . ?
C18 C17 C22 C24 104.7(2) . . . . ?
C16 C17 C22 C24 -72.6(3) . . . . ?
C16 C21 C25 C26 -129.5(2) . . . . ?
C20 C21 C25 C26 50.9(3) . . . . ?
C16 C21 C25 C27 107.3(2) . . . . ?
C20 C21 C25 C27 -72.2(3) . . . . ?
C29 N4 C28 O1 3.5(3) . . . . ?
Ru1 N4 C28 O1 -161.2(2) . . . . ?
C29 N4 C28 N3 178.19(16) . . . . ?
Ru1 N4 C28 N3 13.47(16) . . . . ?
C29 N4 C28 Ru1 164.7(2) . . . . ?
C1 N3 C28 O1 -26.1(3) . . . . ?
Ru1 N3 C28 O1 162.70(18) . . . . ?
C1 N3 C28 N4 158.73(17) . . . . ?
Ru1 N3 C28 N4 -12.51(15) . . . . ?
C1 N3 C28 Ru1 171.24(19) . . . . ?
C28 N4 C29 C31 179.68(18) . . . . ?
Ru1 N4 C29 C31 -24.6(3) . . . . ?
C28 N4 C29 C30 -61.3(2) . . . . ?
Ru1 N4 C29 C30 94.4(2) . . . . ?
C28 N4 C29 C32 61.0(2) . . . . ?
Ru1 N4 C29 C32 -143.31(19) . . . . ?
C37 C33 C34 C35 -3.3(2) . . . . ?
C38 C33 C34 C35 178.2(2) . . . . ?
Ru1 C33 C34 C35 -62.34(14) . . . . ?
C37 C33 C34 C39 -178.0(2) . . . . ?
C38 C33 C34 C39 3.5(3) . . . . ?
Ru1 C33 C34 C39 123.0(2) . . . . ?
C37 C33 C34 Ru1 58.99(14) . . . . ?
C38 C33 C34 Ru1 -119.5(2) . . . . ?
C33 C34 C35 C36 3.2(2) . . . . ?
C39 C34 C35 C36 177.9(2) . . . . ?
Ru1 C34 C35 C36 -59.77(14) . . . . ?
C33 C34 C35 C40 -169.7(2) . . . . ?
C39 C34 C35 C40 5.1(3) . . . . ?
Ru1 C34 C35 C40 127.4(2) . . . . ?
C33 C34 C35 Ru1 62.93(14) . . . . ?
C39 C34 C35 Ru1 -122.3(2) . . . . ?
C34 C35 C36 C37 -1.7(2) . . . . ?
C40 C35 C36 C37 170.8(2) . . . . ?
Ru1 C35 C36 C37 -61.01(14) . . . . ?
C34 C35 C36 C41 -177.5(2) . . . . ?
C40 C35 C36 C41 -5.0(4) . . . . ?
Ru1 C35 C36 C41 123.2(2) . . . . ?
C34 C35 C36 Ru1 59.27(14) . . . . ?
C40 C35 C36 Ru1 -128.2(2) . . . . ?
C34 C33 C37 C36 2.2(2) . . . . ?
C38 C33 C37 C36 -179.3(2) . . . . ?
Ru1 C33 C37 C36 60.69(14) . . . . ?
C34 C33 C37 C42 177.3(2) . . . . ?
C38 C33 C37 C42 -4.2(3) . . . . ?
Ru1 C33 C37 C42 -124.2(2) . . . . ?
C34 C33 C37 Ru1 -58.45(14) . . . . ?
C38 C33 C37 Ru1 120.0(2) . . . . ?
C35 C36 C37 C33 -0.3(2) . . . . ?
C41 C36 C37 C33 175.6(2) . . . . ?
Ru1 C36 C37 C33 -61.84(14) . . . . ?
C35 C36 C37 C42 -175.5(2) . . . . ?
C41 C36 C37 C42 0.4(3) . . . . ?
Ru1 C36 C37 C42 123.0(2) . . . . ?
C35 C36 C37 Ru1 61.54(14) . . . . ?
C41 C36 C37 Ru1 -122.5(2) . . . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp19fr
_database_code_depnum_ccdc_archive 'CCDC 1870528'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2018-09-28 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H47 N Ru2 Si2'
_chemical_formula_sum            'C26 H47 N Ru2 Si2'
_chemical_formula_weight         631.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.7656(4)
_cell_length_b                   24.5786(7)
_cell_length_c                   31.6576(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11489.1(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    41428
_cell_measurement_theta_min      3.7450
_cell_measurement_theta_max      75.9650

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             5216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.398
_exptl_absorpt_correction_T_min  0.54475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_oxdiff_exptl_absorpt_empirical_full_max 2.571
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            133678
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.597
_diffrn_reflns_theta_max         76.299
_diffrn_reflns_theta_full        75.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12009
_reflns_number_gt                10386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXS-97 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
The hydridic hydrogens aatoms were refined freely. Methyl groups were refined as
rigid groups allowed to rotate but not tip. Other hydrogens were included using
a riding model starimg from calculated positions.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+5.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12009
_refine_ls_number_parameters     597
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.67449(2) 0.53094(2) 0.64534(2) 0.01996(5) Uani 1 1 d D . . . .
Ru2 Ru 0.77838(2) 0.44975(2) 0.61390(2) 0.01749(5) Uani 1 1 d D . . . .
Si1 Si 0.59843(5) 0.45087(3) 0.59971(2) 0.02173(14) Uani 1 1 d . . . . .
Si2 Si 0.69264(5) 0.53307(3) 0.53569(2) 0.02362(14) Uani 1 1 d . . . . .
N1 N 0.67776(15) 0.49851(9) 0.58254(7) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.7409(2) 0.59921(12) 0.68093(9) 0.0280(6) Uani 1 1 d . . . . .
C2 C 0.6928(2) 0.56312(12) 0.70875(9) 0.0291(6) Uani 1 1 d . . . . .
C3 C 0.5994(2) 0.56490(13) 0.69681(10) 0.0327(6) Uani 1 1 d . . . . .
C4 C 0.5909(2) 0.60196(13) 0.66139(10) 0.0330(6) Uani 1 1 d . . . . .
C5 C 0.6781(2) 0.62385(12) 0.65294(9) 0.0302(6) Uani 1 1 d . . . . .
C6 C 0.8399(2) 0.61277(16) 0.68359(12) 0.0427(8) Uani 1 1 d . . . . .
H6A H 0.863101 0.620705 0.655256 0.064 Uiso 1 1 calc R U . . .
H6B H 0.872901 0.581788 0.695525 0.064 Uiso 1 1 calc R U . . .
H6C H 0.848236 0.644683 0.701741 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7321(3) 0.53278(15) 0.74537(10) 0.0474(9) Uani 1 1 d . . . . .
H7A H 0.729073 0.555550 0.770746 0.071 Uiso 1 1 calc R U . . .
H7B H 0.795360 0.523630 0.739355 0.071 Uiso 1 1 calc R U . . .
H7C H 0.697474 0.499281 0.750016 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5222(3) 0.53661(17) 0.71871(13) 0.0550(11) Uani 1 1 d . . . . .
H8A H 0.544380 0.503205 0.732078 0.083 Uiso 1 1 calc R U . . .
H8B H 0.475257 0.527496 0.698014 0.083 Uiso 1 1 calc R U . . .
H8C H 0.496733 0.560715 0.740322 0.083 Uiso 1 1 calc R U . . .
C9 C 0.5042(3) 0.62129(18) 0.64184(15) 0.0544(10) Uani 1 1 d . . . . .
H9A H 0.486430 0.656005 0.654632 0.082 Uiso 1 1 calc R U . . .
H9B H 0.456501 0.594261 0.646723 0.082 Uiso 1 1 calc R U . . .
H9C H 0.512838 0.626245 0.611391 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6990(3) 0.66858(14) 0.62210(12) 0.0499(10) Uani 1 1 d . . . . .
H10A H 0.656621 0.666675 0.598312 0.075 Uiso 1 1 calc R U . . .
H10B H 0.761079 0.664344 0.611671 0.075 Uiso 1 1 calc R U . . .
H10C H 0.692884 0.703889 0.636188 0.075 Uiso 1 1 calc R U . . .
C11 C 0.93040(19) 0.45610(13) 0.61204(10) 0.0304(6) Uani 1 1 d . . . . .
C12 C 0.9055(2) 0.42959(15) 0.57454(9) 0.0348(7) Uani 1 1 d . . . . .
C13 C 0.8556(2) 0.38206(14) 0.58509(9) 0.0310(6) Uani 1 1 d . . . . .
C14 C 0.85339(19) 0.37760(11) 0.63056(9) 0.0238(5) Uani 1 1 d . . . . .
C15 C 0.89852(19) 0.42379(12) 0.64731(8) 0.0234(5) Uani 1 1 d . . . . .
C16 C 0.9881(2) 0.50571(16) 0.61576(18) 0.0590(12) Uani 1 1 d . . . . .
H16A H 1.051789 0.494925 0.618354 0.088 Uiso 1 1 calc R U . . .
H16B H 0.970103 0.526435 0.640835 0.088 Uiso 1 1 calc R U . . .
H16C H 0.980428 0.528357 0.590536 0.088 Uiso 1 1 calc R U . . .
C17 C 0.9319(3) 0.4454(2) 0.53025(12) 0.0737(18) Uani 1 1 d . . . . .
H17A H 0.950671 0.483636 0.529818 0.111 Uiso 1 1 calc R U . . .
H17B H 0.880054 0.440347 0.511352 0.111 Uiso 1 1 calc R U . . .
H17C H 0.982294 0.422460 0.520764 0.111 Uiso 1 1 calc R U . . .
C18 C 0.8227(3) 0.3403(2) 0.55443(15) 0.0669(15) Uani 1 1 d . . . . .
H18A H 0.796446 0.358510 0.529754 0.100 Uiso 1 1 calc R U . . .
H18B H 0.776553 0.317596 0.567968 0.100 Uiso 1 1 calc R U . . .
H18C H 0.873572 0.317464 0.545434 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8151(3) 0.33114(14) 0.65564(14) 0.0471(9) Uani 1 1 d . . . . .
H19A H 0.862113 0.303542 0.659943 0.071 Uiso 1 1 calc R U . . .
H19B H 0.764141 0.315037 0.640254 0.071 Uiso 1 1 calc R U . . .
H19C H 0.794086 0.344520 0.683107 0.071 Uiso 1 1 calc R U . . .
C20 C 0.9216(3) 0.43375(17) 0.69281(10) 0.0464(9) Uani 1 1 d . . . . .
H20A H 0.876432 0.416117 0.710878 0.070 Uiso 1 1 calc R U . . .
H20B H 0.921914 0.472973 0.698353 0.070 Uiso 1 1 calc R U . . .
H20C H 0.981651 0.418650 0.698915 0.070 Uiso 1 1 calc R U . . .
C21 C 0.66692(18) 0.44844(11) 0.65056(8) 0.0211(5) Uani 1 1 d . . . . .
H21 H 0.655380 0.426186 0.676445 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4772(2) 0.47421(14) 0.60243(10) 0.0336(6) Uani 1 1 d . . . . .
H22A H 0.475312 0.512734 0.610355 0.050 Uiso 1 1 calc R U . . .
H22B H 0.444621 0.452657 0.623579 0.050 Uiso 1 1 calc R U . . .
H22C H 0.448525 0.469392 0.574760 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5890(2) 0.38718(12) 0.56711(9) 0.0304(6) Uani 1 1 d . . . . .
H23A H 0.562416 0.396003 0.539592 0.046 Uiso 1 1 calc R U . . .
H23B H 0.550335 0.360838 0.581762 0.046 Uiso 1 1 calc R U . . .
H23C H 0.649394 0.371494 0.562993 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7978(2) 0.57484(13) 0.53894(9) 0.0326(6) Uani 1 1 d . . . . .
H24A H 0.806084 0.587726 0.567982 0.049 Uiso 1 1 calc R U . . .
H24B H 0.792671 0.606120 0.519895 0.049 Uiso 1 1 calc R U . . .
H24C H 0.849999 0.552628 0.530654 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5937(2) 0.57826(14) 0.52448(10) 0.0375(7) Uani 1 1 d . . . . .
H25A H 0.537574 0.557164 0.526656 0.056 Uiso 1 1 calc R U . . .
H25B H 0.599207 0.593203 0.495896 0.056 Uiso 1 1 calc R U . . .
H25C H 0.592460 0.608091 0.545007 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6989(2) 0.48301(14) 0.49103(9) 0.0346(7) Uani 1 1 d . . . . .
H26A H 0.744835 0.455397 0.497398 0.052 Uiso 1 1 calc R U . . .
H26B H 0.715379 0.502083 0.464950 0.052 Uiso 1 1 calc R U . . .
H26C H 0.639898 0.465399 0.487419 0.052 Uiso 1 1 calc R U . . .
Ru1' Ru 0.15809(2) 0.74608(2) 0.59742(2) 0.01822(5) Uani 1 1 d D . . . .
Ru2' Ru 0.25287(2) 0.81732(2) 0.64534(2) 0.01830(5) Uani 1 1 d D . . . .
Si1' Si 0.07455(5) 0.80370(3) 0.65854(2) 0.02215(14) Uani 1 1 d . . . . .
Si2' Si 0.17880(5) 0.70425(3) 0.70164(2) 0.02433(15) Uani 1 1 d . . . . .
N1' N 0.16034(15) 0.75544(9) 0.66558(6) 0.0198(4) Uani 1 1 d . . . . .
C1' C 0.23381(19) 0.68839(11) 0.55432(8) 0.0233(5) Uani 1 1 d . . . . .
C2' C 0.1965(2) 0.73494(11) 0.53211(7) 0.0237(5) Uani 1 1 d . . . . .
C3' C 0.1000(2) 0.73244(12) 0.53606(8) 0.0250(5) Uani 1 1 d . . . . .
C4' C 0.07858(19) 0.68515(12) 0.56137(9) 0.0262(6) Uani 1 1 d . . . . .
C5' C 0.1617(2) 0.65776(11) 0.57133(8) 0.0248(5) Uani 1 1 d . . . . .
C6' C 0.3321(2) 0.67237(13) 0.55454(10) 0.0306(6) Uani 1 1 d . . . . .
H6'A H 0.346705 0.654574 0.581392 0.046 Uiso 1 1 calc R U . . .
H6'B H 0.369751 0.704921 0.551194 0.046 Uiso 1 1 calc R U . . .
H6'C H 0.343884 0.647183 0.531185 0.046 Uiso 1 1 calc R U . . .
C7' C 0.2485(2) 0.77532(13) 0.50622(9) 0.0321(6) Uani 1 1 d . . . . .
H7'A H 0.308038 0.781390 0.519057 0.048 Uiso 1 1 calc R U . . .
H7'B H 0.215141 0.809770 0.505180 0.048 Uiso 1 1 calc R U . . .
H7'C H 0.256279 0.761220 0.477495 0.048 Uiso 1 1 calc R U . . .
C8' C 0.0326(2) 0.76843(14) 0.51447(10) 0.0348(7) Uani 1 1 d . . . . .
H8'A H 0.019628 0.754053 0.486232 0.052 Uiso 1 1 calc R U . . .
H8'B H 0.057471 0.805256 0.511992 0.052 Uiso 1 1 calc R U . . .
H8'C H -0.023438 0.769545 0.531035 0.052 Uiso 1 1 calc R U . . .
C9' C -0.0143(2) 0.66333(15) 0.57020(11) 0.0386(7) Uani 1 1 d . . . . .
H9'A H -0.029410 0.635414 0.549263 0.058 Uiso 1 1 calc R U . . .
H9'B H -0.058465 0.692995 0.568581 0.058 Uiso 1 1 calc R U . . .
H9'C H -0.015610 0.647310 0.598545 0.058 Uiso 1 1 calc R U . . .
C10' C 0.1692(2) 0.60361(13) 0.59273(10) 0.0341(7) Uani 1 1 d . . . . .
H10D H 0.153140 0.574738 0.572740 0.051 Uiso 1 1 calc R U . . .
H10E H 0.127897 0.602454 0.616941 0.051 Uiso 1 1 calc R U . . .
H10F H 0.231533 0.598196 0.602520 0.051 Uiso 1 1 calc R U . . .
C11' C 0.3516(2) 0.87323(13) 0.61837(8) 0.0275(6) Uani 1 1 d . . . . .
C12' C 0.40044(19) 0.82587(13) 0.63183(9) 0.0274(6) Uani 1 1 d . . . . .
C13' C 0.39270(19) 0.82033(12) 0.67616(9) 0.0264(6) Uani 1 1 d . . . . .
C14' C 0.33524(18) 0.86324(12) 0.69099(8) 0.0240(5) Uani 1 1 d . . . . .
C15' C 0.3114(2) 0.89675(12) 0.65504(8) 0.0257(5) Uani 1 1 d . . . . .
C16' C 0.3466(3) 0.89599(15) 0.57432(9) 0.0392(8) Uani 1 1 d . . . . .
H16D H 0.284709 0.908264 0.568540 0.059 Uiso 1 1 calc R U . . .
H16E H 0.363555 0.867725 0.553966 0.059 Uiso 1 1 calc R U . . .
H16F H 0.388369 0.926817 0.571760 0.059 Uiso 1 1 calc R U . . .
C17' C 0.4573(2) 0.79037(16) 0.60346(10) 0.0383(7) Uani 1 1 d . . . . .
H17D H 0.519798 0.803724 0.603311 0.057 Uiso 1 1 calc R U . . .
H17E H 0.432838 0.791449 0.574684 0.057 Uiso 1 1 calc R U . . .
H17F H 0.456092 0.752853 0.613925 0.057 Uiso 1 1 calc R U . . .
C18' C 0.4415(2) 0.77949(14) 0.70308(10) 0.0354(7) Uani 1 1 d . . . . .
H18D H 0.454633 0.746940 0.686292 0.053 Uiso 1 1 calc R U . . .
H18E H 0.403298 0.769562 0.727203 0.053 Uiso 1 1 calc R U . . .
H18F H 0.498289 0.795312 0.713318 0.053 Uiso 1 1 calc R U . . .
C19' C 0.3180(2) 0.87631(14) 0.73635(9) 0.0313(6) Uani 1 1 d . . . . .
H19D H 0.315476 0.842514 0.752736 0.047 Uiso 1 1 calc R U . . .
H19E H 0.260251 0.895649 0.738947 0.047 Uiso 1 1 calc R U . . .
H19F H 0.367029 0.899330 0.747126 0.047 Uiso 1 1 calc R U . . .
C20' C 0.2594(2) 0.94926(13) 0.65653(10) 0.0339(6) Uani 1 1 d . . . . .
H20D H 0.301229 0.979454 0.661833 0.051 Uiso 1 1 calc R U . . .
H20E H 0.214410 0.947586 0.679255 0.051 Uiso 1 1 calc R U . . .
H20F H 0.228598 0.954998 0.629471 0.051 Uiso 1 1 calc R U . . .
C21' C 0.13952(18) 0.82567(11) 0.60959(8) 0.0210(5) Uani 1 1 d . . . . .
H21' H 0.124243 0.855430 0.589258 0.025 Uiso 1 1 calc R U . . .
C22' C -0.0441(2) 0.77567(15) 0.65382(10) 0.0348(7) Uani 1 1 d . . . . .
H22D H -0.045870 0.748107 0.631458 0.052 Uiso 1 1 calc R U . . .
H22E H -0.086067 0.805241 0.646830 0.052 Uiso 1 1 calc R U . . .
H22F H -0.062080 0.759110 0.680705 0.052 Uiso 1 1 calc R U . . .
C23' C 0.0611(2) 0.85685(13) 0.70113(9) 0.0325(6) Uani 1 1 d . . . . .
H23D H 0.023608 0.842197 0.724014 0.049 Uiso 1 1 calc R U . . .
H23E H 0.031779 0.889184 0.689228 0.049 Uiso 1 1 calc R U . . .
H23F H 0.120762 0.866751 0.712240 0.049 Uiso 1 1 calc R U . . .
C24' C 0.2822(2) 0.66494(13) 0.68631(10) 0.0335(6) Uani 1 1 d . . . . .
H24D H 0.264526 0.633452 0.669207 0.050 Uiso 1 1 calc R U . . .
H24E H 0.313539 0.652426 0.711820 0.050 Uiso 1 1 calc R U . . .
H24F H 0.322797 0.688345 0.669879 0.050 Uiso 1 1 calc R U . . .
C25' C 0.0778(2) 0.65832(15) 0.70405(11) 0.0406(7) Uani 1 1 d . . . . .
H25D H 0.026422 0.678133 0.716155 0.061 Uiso 1 1 calc R U . . .
H25E H 0.091841 0.626727 0.721774 0.061 Uiso 1 1 calc R U . . .
H25F H 0.062399 0.646048 0.675494 0.061 Uiso 1 1 calc R U . . .
C26' C 0.1950(2) 0.73321(15) 0.75578(9) 0.0368(7) Uani 1 1 d . . . . .
H26D H 0.253019 0.752474 0.757064 0.055 Uiso 1 1 calc R U . . .
H26E H 0.194734 0.703675 0.776583 0.055 Uiso 1 1 calc R U . . .
H26F H 0.145654 0.758631 0.762058 0.055 Uiso 1 1 calc R U . . .
H H 0.2673(19) 0.7671(13) 0.6079(10) 0.041(11) Uiso 1 1 d D . . . .
HA H 0.7863(19) 0.5099(11) 0.6415(11) 0.040(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C21 2.037(3) . ?
Ru1 C3 2.140(3) . ?
Ru1 N1 2.142(2) . ?
Ru1 C2 2.175(3) . ?
Ru1 C4 2.197(3) . ?
Ru1 C1 2.247(3) . ?
Ru1 C5 2.297(3) . ?
Ru1 Si1 2.6872(7) . ?
Ru1 Ru2 2.7066(3) . ?
Ru2 C21 2.014(3) . ?
Ru2 N1 2.152(2) . ?
Ru2 C14 2.156(3) . ?
Ru2 C15 2.162(3) . ?
Ru2 C13 2.214(3) . ?
Ru2 C11 2.251(3) . ?
Ru2 C12 2.307(3) . ?
Ru2 Si1 2.6950(8) . ?
Si1 N1 1.743(2) . ?
Si1 C23 1.880(3) . ?
Si1 C22 1.882(3) . ?
Si1 C21 1.902(3) . ?
Si2 N1 1.723(2) . ?
Si2 C24 1.865(3) . ?
Si2 C25 1.869(3) . ?
Si2 C26 1.877(3) . ?
C1 C5 1.419(4) . ?
C1 C2 1.438(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.431(5) . ?
C2 C7 1.495(4) . ?
C3 C4 1.450(5) . ?
C3 C8 1.504(5) . ?
C4 C5 1.420(5) . ?
C4 C9 1.500(5) . ?
C5 C10 1.502(5) . ?
C11 C12 1.403(5) . ?
C11 C15 1.449(4) . ?
C11 C16 1.493(5) . ?
C12 C13 1.421(5) . ?
C12 C17 1.506(4) . ?
C13 C14 1.444(4) . ?
C13 C18 1.494(4) . ?
C14 C15 1.419(4) . ?
C14 C19 1.501(4) . ?
C15 C20 1.500(4) . ?
Ru1' C21' 2.013(3) . ?
Ru1' C3' 2.150(2) . ?
Ru1' C2' 2.162(2) . ?
Ru1' N1' 2.170(2) . ?
Ru1' C4' 2.219(3) . ?
Ru1' C1' 2.263(3) . ?
Ru1' C5' 2.323(3) . ?
Ru1' Si1' 2.6964(7) . ?
Ru1' Ru2' 2.7065(3) . ?
Ru2' C21' 2.031(3) . ?
Ru2' N1' 2.143(2) . ?
Ru2' C15' 2.157(3) . ?
Ru2' C11' 2.178(3) . ?
Ru2' C14' 2.200(3) . ?
Ru2' C12' 2.230(3) . ?
Ru2' C13' 2.285(3) . ?
Ru2' Si1' 2.6869(8) . ?
Si1' N1' 1.750(2) . ?
Si1' C23' 1.888(3) . ?
Si1' C22' 1.889(3) . ?
Si1' C21' 1.901(3) . ?
Si2' N1' 1.721(2) . ?
Si2' C26' 1.871(3) . ?
Si2' C24' 1.871(3) . ?
Si2' C25' 1.872(3) . ?
C1' C5' 1.411(4) . ?
C1' C2' 1.451(4) . ?
C1' C6' 1.504(4) . ?
C2' C3' 1.433(4) . ?
C2' C7' 1.498(4) . ?
C3' C4' 1.447(4) . ?
C3' C8' 1.496(4) . ?
C4' C5' 1.435(4) . ?
C4' C9' 1.498(4) . ?
C5' C10' 1.498(4) . ?
C11' C15' 1.426(4) . ?
C11' C12' 1.434(5) . ?
C11' C16' 1.504(4) . ?
C12' C13' 1.415(4) . ?
C12' C17' 1.507(4) . ?
C13' C14' 1.433(4) . ?
C13' C18' 1.501(4) . ?
C14' C15' 1.448(4) . ?
C14' C19' 1.493(4) . ?
C15' C20' 1.503(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
C21 Ru1 C3 107.33(11) . . ?
C21 Ru1 N1 72.92(9) . . ?
C3 Ru1 N1 149.67(11) . . ?
C21 Ru1 C2 107.09(11) . . ?
C3 Ru1 C2 38.73(13) . . ?
N1 Ru1 C2 171.56(11) . . ?
C21 Ru1 C4 137.82(12) . . ?
C3 Ru1 C4 39.03(13) . . ?
N1 Ru1 C4 121.52(10) . . ?
C2 Ru1 C4 64.37(12) . . ?
C21 Ru1 C1 136.60(11) . . ?
C3 Ru1 C1 63.47(11) . . ?
N1 Ru1 C1 137.17(10) . . ?
C2 Ru1 C1 37.91(11) . . ?
C4 Ru1 C1 62.35(12) . . ?
C21 Ru1 C5 169.18(10) . . ?
C3 Ru1 C5 62.91(12) . . ?
N1 Ru1 C5 117.81(10) . . ?
C2 Ru1 C5 62.54(11) . . ?
C4 Ru1 C5 36.76(12) . . ?
C1 Ru1 C5 36.38(11) . . ?
C21 Ru1 Si1 44.91(7) . . ?
C3 Ru1 Si1 118.57(9) . . ?
N1 Ru1 Si1 40.38(6) . . ?
C2 Ru1 Si1 144.54(8) . . ?
C4 Ru1 Si1 118.13(9) . . ?
C1 Ru1 Si1 177.53(8) . . ?
C5 Ru1 Si1 142.57(8) . . ?
C21 Ru1 Ru2 47.71(7) . . ?
C3 Ru1 Ru2 149.44(9) . . ?
N1 Ru1 Ru2 51.08(6) . . ?
C2 Ru1 Ru2 122.48(9) . . ?
C4 Ru1 Ru2 171.51(9) . . ?
C1 Ru1 Ru2 119.18(8) . . ?
C5 Ru1 Ru2 139.33(8) . . ?
Si1 Ru1 Ru2 59.951(17) . . ?
C21 Ru2 N1 73.17(9) . . ?
C21 Ru2 C14 105.41(11) . . ?
N1 Ru2 C14 157.77(10) . . ?
C21 Ru2 C15 112.58(10) . . ?
N1 Ru2 C15 163.11(10) . . ?
C14 Ru2 C15 38.38(11) . . ?
C21 Ru2 C13 130.27(12) . . ?
N1 Ru2 C13 125.75(9) . . ?
C14 Ru2 C13 38.56(11) . . ?
C15 Ru2 C13 63.71(10) . . ?
C21 Ru2 C11 146.21(11) . . ?
N1 Ru2 C11 129.63(10) . . ?
C14 Ru2 C11 63.33(11) . . ?
C15 Ru2 C11 38.27(11) . . ?
C13 Ru2 C11 61.81(12) . . ?
C21 Ru2 C12 166.59(12) . . ?
N1 Ru2 C12 115.61(9) . . ?
C14 Ru2 C12 62.45(11) . . ?
C15 Ru2 C12 62.16(10) . . ?
C13 Ru2 C12 36.57(13) . . ?
C11 Ru2 C12 35.83(12) . . ?
C21 Ru2 Si1 44.80(7) . . ?
N1 Ru2 Si1 40.24(6) . . ?
C14 Ru2 Si1 123.75(8) . . ?
C15 Ru2 Si1 153.34(8) . . ?
C13 Ru2 Si1 116.55(8) . . ?
C11 Ru2 Si1 168.01(8) . . ?
C12 Ru2 Si1 135.61(9) . . ?
C21 Ru2 Ru1 48.45(7) . . ?
N1 Ru2 Ru1 50.78(6) . . ?
C14 Ru2 Ru1 143.86(7) . . ?
C15 Ru2 Ru1 120.18(7) . . ?
C13 Ru2 Ru1 176.02(8) . . ?
C11 Ru2 Ru1 121.58(8) . . ?
C12 Ru2 Ru1 144.89(9) . . ?
Si1 Ru2 Ru1 59.667(17) . . ?
N1 Si1 C23 115.96(12) . . ?
N1 Si1 C22 116.65(13) . . ?
C23 Si1 C22 102.04(14) . . ?
N1 Si1 C21 85.86(11) . . ?
C23 Si1 C21 118.54(13) . . ?
C22 Si1 C21 118.48(13) . . ?
N1 Si1 Ru1 52.76(7) . . ?
C23 Si1 Ru1 159.34(10) . . ?
C22 Si1 Ru1 98.61(10) . . ?
C21 Si1 Ru1 49.14(8) . . ?
N1 Si1 Ru2 52.87(7) . . ?
C23 Si1 Ru2 98.97(10) . . ?
C22 Si1 Ru2 158.98(11) . . ?
C21 Si1 Ru2 48.27(8) . . ?
Ru1 Si1 Ru2 60.383(16) . . ?
N1 Si2 C24 109.28(12) . . ?
N1 Si2 C25 110.90(14) . . ?
C24 Si2 C25 109.53(16) . . ?
N1 Si2 C26 109.36(13) . . ?
C24 Si2 C26 111.18(15) . . ?
C25 Si2 C26 106.57(15) . . ?
Si2 N1 Si1 133.26(13) . . ?
Si2 N1 Ru1 128.18(13) . . ?
Si1 N1 Ru1 86.86(9) . . ?
Si2 N1 Ru2 125.71(12) . . ?
Si1 N1 Ru2 86.89(9) . . ?
Ru1 N1 Ru2 78.14(7) . . ?
C5 C1 C2 108.8(3) . . ?
C5 C1 C6 125.2(3) . . ?
C2 C1 C6 125.7(3) . . ?
C5 C1 Ru1 73.74(17) . . ?
C2 C1 Ru1 68.32(16) . . ?
C6 C1 Ru1 128.3(2) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 C7 126.4(3) . . ?
C1 C2 C7 126.2(3) . . ?
C3 C2 Ru1 69.34(16) . . ?
C1 C2 Ru1 73.76(16) . . ?
C7 C2 Ru1 125.6(2) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 C8 126.5(3) . . ?
C4 C3 C8 125.6(3) . . ?
C2 C3 Ru1 71.92(16) . . ?
C4 C3 Ru1 72.60(16) . . ?
C8 C3 Ru1 124.3(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 125.2(3) . . ?
C3 C4 C9 126.3(3) . . ?
C5 C4 Ru1 75.44(17) . . ?
C3 C4 Ru1 68.37(16) . . ?
C9 C4 Ru1 129.5(2) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 C10 125.7(3) . . ?
C4 C5 C10 125.9(3) . . ?
C1 C5 Ru1 69.88(16) . . ?
C4 C5 Ru1 67.80(16) . . ?
C10 C5 Ru1 131.6(2) . . ?
C12 C11 C15 108.2(3) . . ?
C12 C11 C16 126.6(3) . . ?
C15 C11 C16 124.9(3) . . ?
C12 C11 Ru2 74.29(18) . . ?
C15 C11 Ru2 67.53(15) . . ?
C16 C11 Ru2 128.6(2) . . ?
C11 C12 C13 108.6(3) . . ?
C11 C12 C17 126.9(4) . . ?
C13 C12 C17 124.4(4) . . ?
C11 C12 Ru2 69.89(16) . . ?
C13 C12 Ru2 68.12(16) . . ?
C17 C12 Ru2 131.1(2) . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 C18 125.5(4) . . ?
C14 C13 C18 126.0(4) . . ?
C12 C13 Ru2 75.31(17) . . ?
C14 C13 Ru2 68.57(15) . . ?
C18 C13 Ru2 128.1(2) . . ?
C15 C14 C13 107.5(3) . . ?
C15 C14 C19 126.0(3) . . ?
C13 C14 C19 126.4(3) . . ?
C15 C14 Ru2 71.02(15) . . ?
C13 C14 Ru2 72.87(16) . . ?
C19 C14 Ru2 124.2(2) . . ?
C14 C15 C11 107.6(2) . . ?
C14 C15 C20 126.6(3) . . ?
C11 C15 C20 125.2(3) . . ?
C14 C15 Ru2 70.61(15) . . ?
C11 C15 Ru2 74.20(16) . . ?
C20 C15 Ru2 127.5(2) . . ?
Si1 C21 Ru2 86.93(10) . . ?
Si1 C21 Ru1 85.95(10) . . ?
Ru2 C21 Ru1 83.83(10) . . ?
C21' Ru1' C3' 105.66(11) . . ?
C21' Ru1' C2' 109.99(10) . . ?
C3' Ru1' C2' 38.81(11) . . ?
C21' Ru1' N1' 73.07(9) . . ?
C3' Ru1' N1' 157.07(10) . . ?
C2' Ru1' N1' 163.84(10) . . ?
C21' Ru1' C4' 133.02(11) . . ?
C3' Ru1' C4' 38.63(11) . . ?
C2' Ru1' C4' 63.99(10) . . ?
N1' Ru1' C4' 126.23(9) . . ?
C21' Ru1' C1' 142.33(10) . . ?
C3' Ru1' C1' 63.56(10) . . ?
C2' Ru1' C1' 38.21(10) . . ?
N1' Ru1' C1' 131.17(9) . . ?
C4' Ru1' C1' 61.87(10) . . ?
C21' Ru1' C5' 168.34(10) . . ?
C3' Ru1' C5' 62.75(10) . . ?
C2' Ru1' C5' 62.33(10) . . ?
N1' Ru1' C5' 116.89(9) . . ?
C4' Ru1' C5' 36.74(10) . . ?
C1' Ru1' C5' 35.80(10) . . ?
C21' Ru1' Si1' 44.76(7) . . ?
C3' Ru1' Si1' 123.20(8) . . ?
C2' Ru1' Si1' 150.81(8) . . ?
N1' Ru1' Si1' 40.35(6) . . ?
C4' Ru1' Si1' 118.78(8) . . ?
C1' Ru1' Si1' 170.98(7) . . ?
C5' Ru1' Si1' 139.14(7) . . ?
C21' Ru1' Ru2' 48.27(7) . . ?
C3' Ru1' Ru2' 144.45(8) . . ?
C2' Ru1' Ru2' 118.83(8) . . ?
N1' Ru1' Ru2' 50.68(6) . . ?
C4' Ru1' Ru2' 176.83(8) . . ?
C1' Ru1' Ru2' 119.19(7) . . ?
C5' Ru1' Ru2' 142.37(7) . . ?
Si1' Ru1' Ru2' 59.644(17) . . ?
C21' Ru2' N1' 73.32(10) . . ?
C21' Ru2' C15' 108.55(11) . . ?
N1' Ru2' C15' 148.81(10) . . ?
C21' Ru2' C11' 105.64(11) . . ?
N1' Ru2' C11' 172.78(10) . . ?
C15' Ru2' C11' 38.41(11) . . ?
C21' Ru2' C14' 140.33(11) . . ?
N1' Ru2' C14' 121.34(9) . . ?
C15' Ru2' C14' 38.80(11) . . ?
C11' Ru2' C14' 64.13(10) . . ?
C21' Ru2' C12' 133.52(11) . . ?
N1' Ru2' C12' 138.35(10) . . ?
C15' Ru2' C12' 63.29(11) . . ?
C11' Ru2' C12' 37.93(12) . . ?
C14' Ru2' C12' 62.46(10) . . ?
C21' Ru2' C13' 168.36(11) . . ?
N1' Ru2' C13' 118.14(10) . . ?
C15' Ru2' C13' 63.11(11) . . ?
C11' Ru2' C13' 62.73(11) . . ?
C14' Ru2' C13' 37.20(10) . . ?
C12' Ru2' C13' 36.49(11) . . ?
C21' Ru2' Si1' 44.90(7) . . ?
N1' Ru2' Si1' 40.55(6) . . ?
C15' Ru2' Si1' 118.90(8) . . ?
C11' Ru2' Si1' 142.72(9) . . ?
C14' Ru2' Si1' 120.22(7) . . ?
C12' Ru2' Si1' 177.29(7) . . ?
C13' Ru2' Si1' 145.40(7) . . ?
C21' Ru2' Ru1' 47.70(7) . . ?
N1' Ru2' Ru1' 51.58(5) . . ?
C15' Ru2' Ru1' 150.76(7) . . ?
C11' Ru2' Ru1' 122.33(7) . . ?
C14' Ru2' Ru1' 170.31(8) . . ?
C12' Ru2' Ru1' 117.30(7) . . ?
C13' Ru2' Ru1' 136.68(7) . . ?
Si1' Ru2' Ru1' 59.992(17) . . ?
N1' Si1' C23' 117.04(13) . . ?
N1' Si1' C22' 115.76(14) . . ?
C23' Si1' C22' 102.18(15) . . ?
N1' Si1' C21' 86.05(11) . . ?
C23' Si1' C21' 116.03(13) . . ?
C22' Si1' C21' 120.48(13) . . ?
N1' Si1' Ru2' 52.76(7) . . ?
C23' Si1' Ru2' 97.37(10) . . ?
C22' Si1' Ru2' 160.44(11) . . ?
C21' Si1' Ru2' 48.95(8) . . ?
N1' Si1' Ru1' 53.42(7) . . ?
C23' Si1' Ru1' 157.54(11) . . ?
C22' Si1' Ru1' 100.14(11) . . ?
C21' Si1' Ru1' 48.20(8) . . ?
Ru2' Si1' Ru1' 60.365(16) . . ?
N1' Si2' C26' 110.48(13) . . ?
N1' Si2' C24' 109.56(13) . . ?
C26' Si2' C24' 109.25(15) . . ?
N1' Si2' C25' 110.00(14) . . ?
C26' Si2' C25' 107.08(16) . . ?
C24' Si2' C25' 110.44(16) . . ?
Si2' N1' Si1' 134.02(13) . . ?
Si2' N1' Ru2' 128.06(12) . . ?
Si1' N1' Ru2' 86.70(10) . . ?
Si2' N1' Ru1' 125.77(12) . . ?
Si1' N1' Ru1' 86.22(9) . . ?
Ru2' N1' Ru1' 77.74(7) . . ?
C5' C1' C2' 108.6(2) . . ?
C5' C1' C6' 125.9(3) . . ?
C2' C1' C6' 125.1(3) . . ?
C5' C1' Ru1' 74.42(16) . . ?
C2' C1' Ru1' 67.10(14) . . ?
C6' C1' Ru1' 129.64(19) . . ?
C3' C2' C1' 107.5(2) . . ?
C3' C2' C7' 125.9(3) . . ?
C1' C2' C7' 126.4(3) . . ?
C3' C2' Ru1' 70.16(14) . . ?
C1' C2' Ru1' 74.69(14) . . ?
C7' C2' Ru1' 125.01(19) . . ?
C2' C3' C4' 107.5(2) . . ?
C2' C3' C8' 126.6(3) . . ?
C4' C3' C8' 125.6(3) . . ?
C2' C3' Ru1' 71.02(14) . . ?
C4' C3' Ru1' 73.25(15) . . ?
C8' C3' Ru1' 125.9(2) . . ?
C5' C4' C3' 108.2(2) . . ?
C5' C4' C9' 125.0(3) . . ?
C3' C4' C9' 126.2(3) . . ?
C5' C4' Ru1' 75.59(16) . . ?
C3' C4' Ru1' 68.11(14) . . ?
C9' C4' Ru1' 129.0(2) . . ?
C1' C5' C4' 108.1(3) . . ?
C1' C5' C10' 126.2(3) . . ?
C4' C5' C10' 125.4(3) . . ?
C1' C5' Ru1' 69.78(16) . . ?
C4' C5' Ru1' 67.67(15) . . ?
C10' C5' Ru1' 132.16(19) . . ?
C15' C11' C12' 107.3(2) . . ?
C15' C11' C16' 125.7(3) . . ?
C12' C11' C16' 127.0(3) . . ?
C15' C11' Ru2' 70.01(15) . . ?
C12' C11' Ru2' 73.02(16) . . ?
C16' C11' Ru2' 124.4(2) . . ?
C13' C12' C11' 109.4(3) . . ?
C13' C12' C17' 125.5(3) . . ?
C11' C12' C17' 124.9(3) . . ?
C13' C12' Ru2' 73.84(16) . . ?
C11' C12' Ru2' 69.05(16) . . ?
C17' C12' Ru2' 127.1(2) . . ?
C12' C13' C14' 107.6(3) . . ?
C12' C13' C18' 126.1(3) . . ?
C14' C13' C18' 126.2(3) . . ?
C12' C13' Ru2' 69.67(16) . . ?
C14' C13' Ru2' 68.20(15) . . ?
C18' C13' Ru2' 130.9(2) . . ?
C13' C14' C15' 107.8(2) . . ?
C13' C14' C19' 125.1(3) . . ?
C15' C14' C19' 126.3(3) . . ?
C13' C14' Ru2' 74.60(15) . . ?
C15' C14' Ru2' 68.99(14) . . ?
C19' C14' Ru2' 130.4(2) . . ?
C11' C15' C14' 107.9(3) . . ?
C11' C15' C20' 125.9(3) . . ?
C14' C15' C20' 126.0(3) . . ?
C11' C15' Ru2' 71.58(16) . . ?
C14' C15' Ru2' 72.20(15) . . ?
C20' C15' Ru2' 125.2(2) . . ?
Si1' C21' Ru1' 87.05(11) . . ?
Si1' C21' Ru2' 86.15(10) . . ?
Ru1' C21' Ru2' 84.03(10) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 Si2 N1 Si1 -176.37(19) . . . . ?
C25 Si2 N1 Si1 62.8(2) . . . . ?
C26 Si2 N1 Si1 -54.5(2) . . . . ?
C24 Si2 N1 Ru1 53.50(19) . . . . ?
C25 Si2 N1 Ru1 -67.35(19) . . . . ?
C26 Si2 N1 Ru1 175.41(15) . . . . ?
C24 Si2 N1 Ru2 -50.59(19) . . . . ?
C25 Si2 N1 Ru2 -171.43(15) . . . . ?
C26 Si2 N1 Ru2 71.32(18) . . . . ?
C23 Si1 N1 Si2 57.4(2) . . . . ?
C22 Si1 N1 Si2 -62.8(2) . . . . ?
C21 Si1 N1 Si2 177.3(2) . . . . ?
Ru1 Si1 N1 Si2 -143.0(2) . . . . ?
Ru2 Si1 N1 Si2 138.7(2) . . . . ?
C23 Si1 N1 Ru1 -159.58(11) . . . . ?
C22 Si1 N1 Ru1 80.15(13) . . . . ?
C21 Si1 N1 Ru1 -39.75(10) . . . . ?
Ru2 Si1 N1 Ru1 -78.28(7) . . . . ?
C23 Si1 N1 Ru2 -81.30(13) . . . . ?
C22 Si1 N1 Ru2 158.43(12) . . . . ?
C21 Si1 N1 Ru2 38.53(10) . . . . ?
Ru1 Si1 N1 Ru2 78.28(7) . . . . ?
C5 C1 C2 C3 1.4(3) . . . . ?
C6 C1 C2 C3 176.0(3) . . . . ?
Ru1 C1 C2 C3 -61.66(19) . . . . ?
C5 C1 C2 C7 -174.4(3) . . . . ?
C6 C1 C2 C7 0.3(5) . . . . ?
Ru1 C1 C2 C7 122.6(3) . . . . ?
C5 C1 C2 Ru1 63.0(2) . . . . ?
C6 C1 C2 Ru1 -122.3(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C7 C2 C3 C4 176.1(3) . . . . ?
Ru1 C2 C3 C4 -64.18(19) . . . . ?
C1 C2 C3 C8 -175.7(3) . . . . ?
C7 C2 C3 C8 0.0(5) . . . . ?
Ru1 C2 C3 C8 119.7(3) . . . . ?
C1 C2 C3 Ru1 64.56(19) . . . . ?
C7 C2 C3 Ru1 -119.7(3) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C8 C3 C4 C5 174.2(3) . . . . ?
Ru1 C3 C4 C5 -65.7(2) . . . . ?
C2 C3 C4 C9 -172.4(3) . . . . ?
C8 C3 C4 C9 3.8(5) . . . . ?
Ru1 C3 C4 C9 123.9(3) . . . . ?
C2 C3 C4 Ru1 63.73(19) . . . . ?
C8 C3 C4 Ru1 -120.1(3) . . . . ?
C2 C1 C5 C4 -2.6(3) . . . . ?
C6 C1 C5 C4 -177.3(3) . . . . ?
Ru1 C1 C5 C4 57.0(2) . . . . ?
C2 C1 C5 C10 173.0(3) . . . . ?
C6 C1 C5 C10 -1.7(5) . . . . ?
Ru1 C1 C5 C10 -127.4(3) . . . . ?
C2 C1 C5 Ru1 -59.61(19) . . . . ?
C6 C1 C5 Ru1 125.7(3) . . . . ?
C3 C4 C5 C1 2.8(3) . . . . ?
C9 C4 C5 C1 173.4(3) . . . . ?
Ru1 C4 C5 C1 -58.3(2) . . . . ?
C3 C4 C5 C10 -172.7(3) . . . . ?
C9 C4 C5 C10 -2.2(5) . . . . ?
Ru1 C4 C5 C10 126.2(3) . . . . ?
C3 C4 C5 Ru1 61.09(19) . . . . ?
C9 C4 C5 Ru1 -128.4(3) . . . . ?
C15 C11 C12 C13 2.1(3) . . . . ?
C16 C11 C12 C13 176.0(3) . . . . ?
Ru2 C11 C12 C13 -57.2(2) . . . . ?
C15 C11 C12 C17 -173.7(3) . . . . ?
C16 C11 C12 C17 0.2(5) . . . . ?
Ru2 C11 C12 C17 127.0(3) . . . . ?
C15 C11 C12 Ru2 59.29(19) . . . . ?
C16 C11 C12 Ru2 -126.8(3) . . . . ?
C11 C12 C13 C14 -2.9(3) . . . . ?
C17 C12 C13 C14 173.1(3) . . . . ?
Ru2 C12 C13 C14 -61.17(19) . . . . ?
C11 C12 C13 C18 -175.2(3) . . . . ?
C17 C12 C13 C18 0.8(5) . . . . ?
Ru2 C12 C13 C18 126.6(3) . . . . ?
C11 C12 C13 Ru2 58.3(2) . . . . ?
C17 C12 C13 Ru2 -125.8(3) . . . . ?
C12 C13 C14 C15 2.6(3) . . . . ?
C18 C13 C14 C15 174.8(3) . . . . ?
Ru2 C13 C14 C15 -62.98(18) . . . . ?
C12 C13 C14 C19 -174.3(3) . . . . ?
C18 C13 C14 C19 -2.1(5) . . . . ?
Ru2 C13 C14 C19 120.2(3) . . . . ?
C12 C13 C14 Ru2 65.6(2) . . . . ?
C18 C13 C14 Ru2 -122.2(3) . . . . ?
C13 C14 C15 C11 -1.3(3) . . . . ?
C19 C14 C15 C11 175.6(3) . . . . ?
Ru2 C14 C15 C11 -65.50(19) . . . . ?
C13 C14 C15 C20 -173.0(3) . . . . ?
C19 C14 C15 C20 3.9(5) . . . . ?
Ru2 C14 C15 C20 122.8(3) . . . . ?
C13 C14 C15 Ru2 64.20(19) . . . . ?
C19 C14 C15 Ru2 -118.9(3) . . . . ?
C12 C11 C15 C14 -0.5(3) . . . . ?
C16 C11 C15 C14 -174.5(3) . . . . ?
Ru2 C11 C15 C14 63.13(18) . . . . ?
C12 C11 C15 C20 171.4(3) . . . . ?
C16 C11 C15 C20 -2.7(5) . . . . ?
Ru2 C11 C15 C20 -125.0(3) . . . . ?
C12 C11 C15 Ru2 -63.6(2) . . . . ?
C16 C11 C15 Ru2 122.3(3) . . . . ?
C26' Si2' N1' Si1' -64.3(2) . . . . ?
C24' Si2' N1' Si1' 175.26(18) . . . . ?
C25' Si2' N1' Si1' 53.7(2) . . . . ?
C26' Si2' N1' Ru2' 66.59(19) . . . . ?
C24' Si2' N1' Ru2' -53.83(19) . . . . ?
C25' Si2' N1' Ru2' -175.41(16) . . . . ?
C26' Si2' N1' Ru1' 169.98(15) . . . . ?
C24' Si2' N1' Ru1' 49.57(19) . . . . ?
C25' Si2' N1' Ru1' -72.01(19) . . . . ?
C23' Si1' N1' Si2' 65.4(2) . . . . ?
C22' Si1' N1' Si2' -55.3(2) . . . . ?
C21' Si1' N1' Si2' -177.34(19) . . . . ?
Ru2' Si1' N1' Si2' 143.4(2) . . . . ?
Ru1' Si1' N1' Si2' -138.7(2) . . . . ?
C23' Si1' N1' Ru2' -78.05(13) . . . . ?
C22' Si1' N1' Ru2' 161.34(12) . . . . ?
C21' Si1' N1' Ru2' 39.25(9) . . . . ?
Ru1' Si1' N1' Ru2' 77.92(6) . . . . ?
C23' Si1' N1' Ru1' -155.96(12) . . . . ?
C22' Si1' N1' Ru1' 83.42(13) . . . . ?
C21' Si1' N1' Ru1' -38.67(9) . . . . ?
Ru2' Si1' N1' Ru1' -77.92(6) . . . . ?
C5' C1' C2' C3' 0.3(3) . . . . ?
C6' C1' C2' C3' 173.8(2) . . . . ?
Ru1' C1' C2' C3' -62.91(17) . . . . ?
C5' C1' C2' C7' -174.3(2) . . . . ?
C6' C1' C2' C7' -0.9(4) . . . . ?
Ru1' C1' C2' C7' 122.5(3) . . . . ?
C5' C1' C2' Ru1' 63.25(19) . . . . ?
C6' C1' C2' Ru1' -123.3(3) . . . . ?
C1' C2' C3' C4' 1.2(3) . . . . ?
C7' C2' C3' C4' 175.9(2) . . . . ?
Ru1' C2' C3' C4' -64.68(18) . . . . ?
C1' C2' C3' C8' -173.0(3) . . . . ?
C7' C2' C3' C8' 1.6(4) . . . . ?
Ru1' C2' C3' C8' 121.1(3) . . . . ?
C1' C2' C3' Ru1' 65.90(17) . . . . ?
C7' C2' C3' Ru1' -119.5(3) . . . . ?
C2' C3' C4' C5' -2.3(3) . . . . ?
C8' C3' C4' C5' 172.0(3) . . . . ?
Ru1' C3' C4' C5' -65.53(19) . . . . ?
C2' C3' C4' C9' -173.6(3) . . . . ?
C8' C3' C4' C9' 0.7(4) . . . . ?
Ru1' C3' C4' C9' 123.2(3) . . . . ?
C2' C3' C4' Ru1' 63.21(17) . . . . ?
C8' C3' C4' Ru1' -122.5(3) . . . . ?
C2' C1' C5' C4' -1.8(3) . . . . ?
C6' C1' C5' C4' -175.1(2) . . . . ?
Ru1' C1' C5' C4' 56.86(19) . . . . ?
C2' C1' C5' C10' 173.3(3) . . . . ?
C6' C1' C5' C10' -0.1(4) . . . . ?
Ru1' C1' C5' C10' -128.1(3) . . . . ?
C2' C1' C5' Ru1' -58.65(17) . . . . ?
C6' C1' C5' Ru1' 128.0(3) . . . . ?
C3' C4' C5' C1' 2.5(3) . . . . ?
C9' C4' C5' C1' 174.0(3) . . . . ?
Ru1' C4' C5' C1' -58.15(19) . . . . ?
C3' C4' C5' C10' -172.6(3) . . . . ?
C9' C4' C5' C10' -1.1(4) . . . . ?
Ru1' C4' C5' C10' 126.8(3) . . . . ?
C3' C4' C5' Ru1' 60.70(18) . . . . ?
C9' C4' C5' Ru1' -127.9(3) . . . . ?
C15' C11' C12' C13' -1.2(3) . . . . ?
C16' C11' C12' C13' 176.1(3) . . . . ?
Ru2' C11' C12' C13' -63.2(2) . . . . ?
C15' C11' C12' C17' -176.6(3) . . . . ?
C16' C11' C12' C17' 0.7(5) . . . . ?
Ru2' C11' C12' C17' 121.4(3) . . . . ?
C15' C11' C12' Ru2' 62.02(18) . . . . ?
C16' C11' C12' Ru2' -120.6(3) . . . . ?
C11' C12' C13' C14' 2.4(3) . . . . ?
C17' C12' C13' C14' 177.8(3) . . . . ?
Ru2' C12' C13' C14' -57.80(19) . . . . ?
C11' C12' C13' C18' -173.4(3) . . . . ?
C17' C12' C13' C18' 2.0(5) . . . . ?
Ru2' C12' C13' C18' 126.4(3) . . . . ?
C11' C12' C13' Ru2' 60.22(19) . . . . ?
C17' C12' C13' Ru2' -124.4(3) . . . . ?
C12' C13' C14' C15' -2.7(3) . . . . ?
C18' C13' C14' C15' 173.1(3) . . . . ?
Ru2' C13' C14' C15' -61.40(18) . . . . ?
C12' C13' C14' C19' -172.4(3) . . . . ?
C18' C13' C14' C19' 3.4(5) . . . . ?
Ru2' C13' C14' C19' 128.9(3) . . . . ?
C12' C13' C14' Ru2' 58.71(19) . . . . ?
C18' C13' C14' Ru2' -125.5(3) . . . . ?
C12' C11' C15' C14' -0.5(3) . . . . ?
C16' C11' C15' C14' -177.9(3) . . . . ?
Ru2' C11' C15' C14' 63.49(19) . . . . ?
C12' C11' C15' C20' 175.4(3) . . . . ?
C16' C11' C15' C20' -2.0(5) . . . . ?
Ru2' C11' C15' C20' -120.6(3) . . . . ?
C12' C11' C15' Ru2' -64.00(19) . . . . ?
C16' C11' C15' Ru2' 118.6(3) . . . . ?
C13' C14' C15' C11' 2.0(3) . . . . ?
C19' C14' C15' C11' 171.5(3) . . . . ?
Ru2' C14' C15' C11' -63.08(18) . . . . ?
C13' C14' C15' C20' -173.9(3) . . . . ?
C19' C14' C15' C20' -4.3(5) . . . . ?
Ru2' C14' C15' C20' 121.0(3) . . . . ?
C13' C14' C15' Ru2' 65.06(19) . . . . ?
C19' C14' C15' Ru2' -125.4(3) . . . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.092

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp23frdb
_database_code_depnum_ccdc_archive 'CCDC 1870529'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2018-09-28 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H36 Ru Si2'
_chemical_formula_sum            'C19 H36 Ru Si2'
_chemical_formula_weight         421.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6739(4)
_cell_length_b                   11.5368(4)
_cell_length_c                   16.0349(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.000(4)
_cell_angle_gamma                90
_cell_volume                     2156.61(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6228
_cell_measurement_theta_min      3.7670
_cell_measurement_theta_max      73.7430

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.894
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 0 0.0165
-8 0 0 0.0148
-1 1 10 0.0935
0 -7 0 0.0717
0 7 -3 0.0695
0 7 5 0.0597
-1 0 -10 0.0830
1 -3 10 0.1080
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.0008 0.0018 -0.0095 0.4015 0.9688 0.1336
-8.0008 -0.0018 0.0095 -0.4015 -0.9688 -0.1336
-0.9996 1.0127 10.0004 -0.0517 -0.1994 0.9518
0.0070 -7.0132 0.0160 0.8609 -0.3342 -0.1560
-0.0074 7.0099 -3.0165 -0.8973 0.3720 -0.1279
-0.0063 7.0187 4.9847 -0.8001 0.2712 0.6291
-1.0016 -0.0113 -10.0003 -0.1717 0.0050 -0.9629
1.0046 -2.9944 10.0072 0.5406 -0.1482 0.8960
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.687
_oxdiff_exptl_absorpt_empirical_full_max 1.451
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            19491
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.792
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3936
_reflns_number_gt                3268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXT-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'


_refine_special_details          
;
All H atoms were placed in idealised positions and refined using a riding
model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom.
Not-disordered methyl groups were treated as a rigid bodies and allowed to
rotate about the E-CH3 bond.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The Cp* as well as the allyl moiety were refined with a discrete disorder
model. SADI restraints were applied to the Cp* moiety which was showing an
occupation of 51 % for the major component. The major component of the allyl
moiety was occupied by 85 %.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+0.3124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3936
_refine_ls_number_parameters     320
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0923(7) 0.6152(7) 0.6502(5) 0.025(2) Uani 0.509(4) 1 d D . P A 1
C2 C 0.0661(6) 0.6880(7) 0.5800(5) 0.023(2) Uani 0.509(4) 1 d D . P A 1
C3 C 0.1164(7) 0.6354(7) 0.5098(5) 0.022(2) Uani 0.509(4) 1 d D . P A 1
C4 C 0.1687(9) 0.5282(8) 0.5365(5) 0.024(2) Uani 0.509(4) 1 d D . P A 1
C5 C 0.1530(8) 0.5142(8) 0.6232(5) 0.026(2) Uani 0.509(4) 1 d D . P A 1
C6 C 0.0504(7) 0.6331(7) 0.7362(4) 0.042(2) Uani 0.509(4) 1 d D . P A 1
H6A H 0.050359 0.716125 0.749209 0.064 Uiso 0.509(4) 1 calc R U P A 1
H6B H 0.101127 0.592384 0.777067 0.064 Uiso 0.509(4) 1 calc R U P A 1
H6C H -0.027727 0.602542 0.738525 0.064 Uiso 0.509(4) 1 calc R U P A 1
C7 C -0.0112(7) 0.7915(7) 0.5782(5) 0.040(2) Uani 0.509(4) 1 d D . P A 1
H7A H 0.003948 0.839622 0.529636 0.060 Uiso 0.509(4) 1 calc R U P A 1
H7B H 0.003031 0.836751 0.629381 0.060 Uiso 0.509(4) 1 calc R U P A 1
H7C H -0.091365 0.765801 0.574355 0.060 Uiso 0.509(4) 1 calc R U P A 1
C8 C 0.1035(7) 0.6772(7) 0.4205(4) 0.039(2) Uani 0.509(4) 1 d D . P A 1
H8A H 0.042097 0.633625 0.390645 0.058 Uiso 0.509(4) 1 calc R U P A 1
H8B H 0.175703 0.665286 0.393211 0.058 Uiso 0.509(4) 1 calc R U P A 1
H8C H 0.084291 0.759938 0.419830 0.058 Uiso 0.509(4) 1 calc R U P A 1
C9 C 0.2242(7) 0.4414(6) 0.4810(4) 0.039(2) Uani 0.509(4) 1 d D . P A 1
H9A H 0.282393 0.397420 0.513954 0.059 Uiso 0.509(4) 1 calc R U P A 1
H9B H 0.260470 0.482197 0.435748 0.059 Uiso 0.509(4) 1 calc R U P A 1
H9C H 0.165728 0.388125 0.457339 0.059 Uiso 0.509(4) 1 calc R U P A 1
C10 C 0.1880(7) 0.4122(6) 0.6766(4) 0.0363(19) Uani 0.509(4) 1 d D . P A 1
H10A H 0.121656 0.361509 0.682862 0.054 Uiso 0.509(4) 1 calc R U P A 1
H10B H 0.216606 0.439483 0.731734 0.054 Uiso 0.509(4) 1 calc R U P A 1
H10C H 0.248648 0.369047 0.650192 0.054 Uiso 0.509(4) 1 calc R U P A 1
C1' C 0.0673(7) 0.6647(7) 0.6232(5) 0.021(2) Uani 0.491(4) 1 d D . P A 2
C2' C 0.0813(7) 0.6797(7) 0.5355(5) 0.0204(18) Uani 0.491(4) 1 d D . P A 2
C3' C 0.1427(7) 0.5822(7) 0.5054(5) 0.021(2) Uani 0.491(4) 1 d D . P A 2
C4' C 0.1659(8) 0.5040(7) 0.5741(6) 0.024(2) Uani 0.491(4) 1 d D . P A 2
C5' C 0.1191(8) 0.5548(8) 0.6463(5) 0.027(3) Uani 0.491(4) 1 d D . P A 2
C6' C -0.0033(7) 0.7398(8) 0.6779(4) 0.043(2) Uani 0.491(4) 1 d D . P A 2
H6'A H -0.008744 0.818141 0.654417 0.064 Uiso 0.491(4) 1 calc R U P A 2
H6'B H 0.033249 0.743155 0.734233 0.064 Uiso 0.491(4) 1 calc R U P A 2
H6'C H -0.080457 0.706830 0.680468 0.064 Uiso 0.491(4) 1 calc R U P A 2
C7' C 0.0255(7) 0.7729(7) 0.4821(4) 0.0365(19) Uani 0.491(4) 1 d D . P A 2
H7'A H -0.054326 0.751508 0.467685 0.055 Uiso 0.491(4) 1 calc R U P A 2
H7'B H 0.066955 0.781783 0.430939 0.055 Uiso 0.491(4) 1 calc R U P A 2
H7'C H 0.027418 0.846275 0.512987 0.055 Uiso 0.491(4) 1 calc R U P A 2
C8' C 0.1671(7) 0.5602(7) 0.4160(5) 0.042(2) Uani 0.491(4) 1 d D . P A 2
H8'A H 0.101701 0.520257 0.388122 0.063 Uiso 0.491(4) 1 calc R U P A 2
H8'B H 0.235844 0.511752 0.413530 0.063 Uiso 0.491(4) 1 calc R U P A 2
H8'C H 0.179921 0.634166 0.387937 0.063 Uiso 0.491(4) 1 calc R U P A 2
C9' C 0.2233(8) 0.3888(6) 0.5700(5) 0.048(3) Uani 0.491(4) 1 d D . P A 2
H9'A H 0.166196 0.329364 0.554273 0.071 Uiso 0.491(4) 1 calc R U P A 2
H9'B H 0.259829 0.369933 0.624733 0.071 Uiso 0.491(4) 1 calc R U P A 2
H9'C H 0.281678 0.391294 0.528240 0.071 Uiso 0.491(4) 1 calc R U P A 2
C10' C 0.1226(7) 0.5035(7) 0.7323(5) 0.047(3) Uani 0.491(4) 1 d D . P A 2
H10D H 0.051967 0.459718 0.739737 0.070 Uiso 0.491(4) 1 calc R U P A 2
H10E H 0.129332 0.565823 0.773814 0.070 Uiso 0.491(4) 1 calc R U P A 2
H10F H 0.188802 0.451593 0.739519 0.070 Uiso 0.491(4) 1 calc R U P A 2
C11 C 0.3761(4) 0.6707(4) 0.7405(4) 0.0265(10) Uani 0.862(9) 1 d . . P B 3
H11A H 0.304019 0.693105 0.710729 0.040 Uiso 0.862(9) 1 calc R U P B 3
H11B H 0.404597 0.735400 0.775287 0.040 Uiso 0.862(9) 1 calc R U P B 3
H11C H 0.362698 0.603342 0.775970 0.040 Uiso 0.862(9) 1 calc R U P B 3
C14 C 0.4258(4) 0.6545(5) 0.5565(3) 0.0227(10) Uani 0.862(9) 1 d . . P A 3
H14 H 0.428202 0.591449 0.518481 0.027 Uiso 0.862(9) 1 calc R U P B 3
C15 C 0.3750(4) 0.7596(4) 0.5268(2) 0.0250(10) Uani 0.862(9) 1 d . . P A 3
H15 H 0.365420 0.773648 0.468500 0.030 Uiso 0.862(9) 1 calc R U P B 3
C11' C 0.446(2) 0.631(2) 0.5387(17) 0.008(6) Uiso 0.138(9) 1 d . . P B 4
H11D H 0.367038 0.656854 0.528336 0.012 Uiso 0.138(9) 1 calc R U P B 4
H11E H 0.454544 0.551923 0.517054 0.012 Uiso 0.138(9) 1 calc R U P B 4
H11F H 0.498117 0.682956 0.510391 0.012 Uiso 0.138(9) 1 calc R U P B 4
C14' C 0.368(2) 0.699(2) 0.7123(17) 0.010(6) Uiso 0.138(9) 1 d . . P A 4
H14' H 0.340479 0.659931 0.759467 0.012 Uiso 0.138(9) 1 calc R U P B 4
C15' C 0.3077(19) 0.8124(19) 0.6860(14) 0.018(6) Uiso 0.138(9) 1 d . . P A 4
H15' H 0.260499 0.856827 0.720397 0.021 Uiso 0.138(9) 1 calc R U P B 4
C12 C 0.5217(4) 0.4751(3) 0.6797(3) 0.0357(9) Uani 1 1 d . . . . .
H12A H 0.454284 0.427740 0.664198 0.053 Uiso 1 1 calc R U . . .
H12B H 0.544032 0.462720 0.738819 0.053 Uiso 1 1 calc R U . . .
H12C H 0.585262 0.452969 0.645454 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6193(3) 0.7203(3) 0.6853(3) 0.0340(8) Uani 1 1 d . . . . .
H13A H 0.677935 0.698673 0.646567 0.051 Uiso 1 1 calc R U . . .
H13B H 0.648249 0.705367 0.742759 0.051 Uiso 1 1 calc R U . . .
H13C H 0.601146 0.802803 0.678727 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3373(3) 0.8469(3) 0.5868(2) 0.0272(7) Uani 0.862(9) 1 d . . P A 3
H16 H 0.343074 0.827033 0.644377 0.033 Uiso 0.862(9) 1 calc R U P B 3
C16' C 0.3373(3) 0.8469(3) 0.5868(2) 0.0272(7) Uani 0.138(9) 1 d . . P A 4
H16' H 0.377873 0.798569 0.550554 0.033 Uiso 0.138(9) 1 calc R U P B 4
C17 C 0.2224(5) 0.9968(4) 0.4487(3) 0.0618(16) Uani 1 1 d . . . . .
H17A H 0.279377 0.964944 0.412152 0.093 Uiso 1 1 calc R U . . .
H17B H 0.205793 1.077354 0.432960 0.093 Uiso 1 1 calc R U . . .
H17C H 0.151810 0.950881 0.442741 0.093 Uiso 1 1 calc R U . . .
C18 C 0.1715(4) 1.0351(4) 0.6335(4) 0.0561(13) Uani 1 1 d . . . . .
H18A H 0.098439 0.996640 0.618609 0.084 Uiso 1 1 calc R U . . .
H18B H 0.160935 1.119343 0.631111 0.084 Uiso 1 1 calc R U . . .
H18C H 0.197866 1.012528 0.690255 0.084 Uiso 1 1 calc R U . . .
C19 C 0.3996(4) 1.0995(3) 0.5698(3) 0.0401(10) Uani 1 1 d . . . . .
H19A H 0.436878 1.093914 0.625865 0.060 Uiso 1 1 calc R U . . .
H19B H 0.368645 1.177838 0.561186 0.060 Uiso 1 1 calc R U . . .
H19C H 0.455827 1.083447 0.528026 0.060 Uiso 1 1 calc R U . . .
Si1 Si 0.48647(8) 0.63214(8) 0.66195(6) 0.0231(2) Uani 1 1 d . . . . .
Si2 Si 0.27988(9) 0.99128(9) 0.55904(6) 0.0284(2) Uani 1 1 d . . . . .
Ru1 Ru 0.25116(2) 0.67204(2) 0.60049(2) 0.01931(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.425(9) . ?
C1 C5 1.442(10) . ?
C1 C6 1.502(10) . ?
C1 Ru1 2.159(9) . ?
C2 C3 1.431(10) . ?
C2 C7 1.496(9) . ?
C2 Ru1 2.176(7) . ?
C3 C4 1.434(10) . ?
C3 C8 1.511(9) . ?
C3 Ru1 2.128(8) . ?
C4 C5 1.422(9) . ?
C4 C9 1.507(10) . ?
C4 Ru1 2.152(9) . ?
C5 C10 1.499(10) . ?
C5 Ru1 2.192(9) . ?
C1' C2' 1.436(9) . ?
C1' C5' 1.444(10) . ?
C1' C6' 1.508(10) . ?
C1' Ru1 2.197(7) . ?
C2' C3' 1.431(9) . ?
C2' C7' 1.501(10) . ?
C2' Ru1 2.193(8) . ?
C3' C4' 1.438(10) . ?
C3' C8' 1.498(10) . ?
C3' Ru1 2.191(8) . ?
C4' C5' 1.431(10) . ?
C4' C9' 1.492(10) . ?
C4' Ru1 2.210(8) . ?
C5' C10' 1.499(10) . ?
C5' Ru1 2.205(9) . ?
C11 Si1 1.901(5) . ?
C14 C15 1.420(7) . ?
C14 Si1 1.818(5) . ?
C14 Ru1 2.201(6) . ?
C15 C16 1.476(5) . ?
C15 Ru1 2.165(4) . ?
C11' Si1 2.01(3) . ?
C11' Ru1 2.58(3) . ?
C14' C15' 1.54(3) . ?
C14' Si1 1.81(2) . ?
C14' Ru1 2.22(3) . ?
C15' C16' 1.69(2) . ?
C15' Ru1 2.20(2) . ?
C12 Si1 1.876(4) . ?
C13 Si1 1.876(4) . ?
C16 Si2 1.841(3) . ?
C16 Ru1 2.270(3) . ?
C16' Si2 1.841(3) . ?
C16' Ru1 2.270(3) . ?
C17 Si2 1.861(5) . ?
C18 Si2 1.855(5) . ?
C19 Si2 1.876(4) . ?
Si1 Ru1 2.9061(10) . ?

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
C2 C1 C5 109.2(8) . . ?
C2 C1 C6 125.3(7) . . ?
C5 C1 C6 125.1(7) . . ?
C2 C1 Ru1 71.5(5) . . ?
C5 C1 Ru1 71.9(5) . . ?
C6 C1 Ru1 128.6(6) . . ?
C1 C2 C3 106.9(7) . . ?
C1 C2 C7 126.1(7) . . ?
C3 C2 C7 126.6(7) . . ?
C1 C2 Ru1 70.1(5) . . ?
C3 C2 Ru1 68.8(4) . . ?
C7 C2 Ru1 131.6(6) . . ?
C2 C3 C4 108.6(7) . . ?
C2 C3 C8 125.8(7) . . ?
C4 C3 C8 125.2(7) . . ?
C2 C3 Ru1 72.4(4) . . ?
C4 C3 Ru1 71.3(5) . . ?
C8 C3 Ru1 128.1(6) . . ?
C5 C4 C3 108.3(7) . . ?
C5 C4 C9 125.7(7) . . ?
C3 C4 C9 125.9(7) . . ?
C5 C4 Ru1 72.4(5) . . ?
C3 C4 Ru1 69.5(5) . . ?
C9 C4 Ru1 126.8(7) . . ?
C4 C5 C1 107.0(8) . . ?
C4 C5 C10 127.1(7) . . ?
C1 C5 C10 125.9(7) . . ?
C4 C5 Ru1 69.4(5) . . ?
C1 C5 Ru1 69.4(5) . . ?
C10 C5 Ru1 128.1(6) . . ?
C2' C1' C5' 106.8(7) . . ?
C2' C1' C6' 126.4(7) . . ?
C5' C1' C6' 126.2(7) . . ?
C2' C1' Ru1 70.8(4) . . ?
C5' C1' Ru1 71.1(5) . . ?
C6' C1' Ru1 130.0(6) . . ?
C3' C2' C1' 108.6(8) . . ?
C3' C2' C7' 125.6(7) . . ?
C1' C2' C7' 125.2(7) . . ?
C3' C2' Ru1 70.9(5) . . ?
C1' C2' Ru1 71.1(4) . . ?
C7' C2' Ru1 130.9(6) . . ?
C2' C3' C4' 108.3(8) . . ?
C2' C3' C8' 125.4(7) . . ?
C4' C3' C8' 126.0(7) . . ?
C2' C3' Ru1 71.0(5) . . ?
C4' C3' Ru1 71.6(5) . . ?
C8' C3' Ru1 127.9(6) . . ?
C5' C4' C3' 107.3(7) . . ?
C5' C4' C9' 126.3(7) . . ?
C3' C4' C9' 126.3(7) . . ?
C5' C4' Ru1 70.9(5) . . ?
C3' C4' Ru1 70.2(5) . . ?
C9' C4' Ru1 126.3(6) . . ?
C4' C5' C1' 108.9(7) . . ?
C4' C5' C10' 126.2(7) . . ?
C1' C5' C10' 124.9(7) . . ?
C4' C5' Ru1 71.2(5) . . ?
C1' C5' Ru1 70.6(5) . . ?
C10' C5' Ru1 124.2(6) . . ?
C15 C14 Si1 124.6(4) . . ?
C15 C14 Ru1 69.6(3) . . ?
Si1 C14 Ru1 92.1(2) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 Ru1 72.4(3) . . ?
C16 C15 Ru1 74.5(2) . . ?
Si1 C11' Ru1 77.6(9) . . ?
C15' C14' Si1 126.2(19) . . ?
C15' C14' Ru1 69.1(13) . . ?
Si1 C14' Ru1 91.8(10) . . ?
C14' C15' C16' 110.2(17) . . ?
C14' C15' Ru1 70.2(13) . . ?
C16' C15' Ru1 70.0(8) . . ?
C15 C16 Si2 125.2(3) . . ?
C15 C16 Ru1 66.75(19) . . ?
Si2 C16 Ru1 132.06(19) . . ?
C15' C16' Si2 110.5(8) . . ?
C15' C16' Ru1 65.6(8) . . ?
Si2 C16' Ru1 132.06(19) . . ?
C14' Si1 C13 108.9(8) . . ?
C14 Si1 C13 112.7(2) . . ?
C14' Si1 C12 120.6(9) . . ?
C14 Si1 C12 110.5(2) . . ?
C13 Si1 C12 108.70(18) . . ?
C14 Si1 C11 109.8(2) . . ?
C13 Si1 C11 108.85(19) . . ?
C12 Si1 C11 106.0(2) . . ?
C14' Si1 C11' 107.4(11) . . ?
C13 Si1 C11' 110.4(8) . . ?
C12 Si1 C11' 100.4(8) . . ?
C14' Si1 Ru1 49.7(8) . . ?
C14 Si1 Ru1 49.20(18) . . ?
C13 Si1 Ru1 137.63(13) . . ?
C12 Si1 Ru1 113.60(13) . . ?
C11 Si1 Ru1 61.72(17) . . ?
C11' Si1 Ru1 60.0(8) . . ?
C16' Si2 C18 110.0(2) . . ?
C16 Si2 C18 110.0(2) . . ?
C16' Si2 C17 111.7(2) . . ?
C16 Si2 C17 111.7(2) . . ?
C18 Si2 C17 112.3(3) . . ?
C16' Si2 C19 108.67(17) . . ?
C16 Si2 C19 108.67(17) . . ?
C18 Si2 C19 106.8(2) . . ?
C17 Si2 C19 107.1(2) . . ?
C3 Ru1 C4 39.2(3) . . ?
C3 Ru1 C1 64.7(3) . . ?
C4 Ru1 C1 64.6(3) . . ?
C3 Ru1 C2 38.8(3) . . ?
C4 Ru1 C2 65.0(3) . . ?
C1 Ru1 C2 38.4(3) . . ?
C3 Ru1 C5 64.8(3) . . ?
C4 Ru1 C5 38.2(3) . . ?
C1 Ru1 C5 38.7(3) . . ?
C2 Ru1 C5 64.7(3) . . ?
C3' Ru1 C2' 38.1(2) . . ?
C3' Ru1 C1' 64.1(3) . . ?
C2' Ru1 C1' 38.2(3) . . ?
C15 Ru1 C14 37.96(17) . . ?
C3' Ru1 C5' 63.4(3) . . ?
C2' Ru1 C5' 63.5(3) . . ?
C1' Ru1 C5' 38.3(3) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3.2(10) . . . . ?
C6 C1 C2 C3 -176.1(8) . . . . ?
Ru1 C1 C2 C3 59.2(6) . . . . ?
C5 C1 C2 C7 170.0(8) . . . . ?
C6 C1 C2 C7 -2.9(14) . . . . ?
Ru1 C1 C2 C7 -127.6(8) . . . . ?
C5 C1 C2 Ru1 -62.4(7) . . . . ?
C6 C1 C2 Ru1 124.7(9) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
C7 C2 C3 C4 -170.6(8) . . . . ?
Ru1 C2 C3 C4 62.6(6) . . . . ?
C1 C2 C3 C8 175.2(8) . . . . ?
C7 C2 C3 C8 2.1(14) . . . . ?
Ru1 C2 C3 C8 -124.7(9) . . . . ?
C1 C2 C3 Ru1 -60.1(6) . . . . ?
C7 C2 C3 Ru1 126.8(8) . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
C8 C3 C4 C5 -173.6(8) . . . . ?
Ru1 C3 C4 C5 62.4(7) . . . . ?
C2 C3 C4 C9 175.5(8) . . . . ?
C8 C3 C4 C9 2.7(15) . . . . ?
Ru1 C3 C4 C9 -121.2(9) . . . . ?
C2 C3 C4 Ru1 -63.3(6) . . . . ?
C8 C3 C4 Ru1 124.0(9) . . . . ?
C3 C4 C5 C1 -1.1(11) . . . . ?
C9 C4 C5 C1 -177.5(8) . . . . ?
Ru1 C4 C5 C1 59.4(7) . . . . ?
C3 C4 C5 C10 176.6(8) . . . . ?
C9 C4 C5 C10 0.2(16) . . . . ?
Ru1 C4 C5 C10 -122.8(9) . . . . ?
C3 C4 C5 Ru1 -60.6(6) . . . . ?
C9 C4 C5 Ru1 123.1(10) . . . . ?
C2 C1 C5 C4 2.7(11) . . . . ?
C6 C1 C5 C4 175.6(8) . . . . ?
Ru1 C1 C5 C4 -59.4(7) . . . . ?
C2 C1 C5 C10 -175.1(8) . . . . ?
C6 C1 C5 C10 -2.2(15) . . . . ?
Ru1 C1 C5 C10 122.8(9) . . . . ?
C2 C1 C5 Ru1 62.1(6) . . . . ?
C6 C1 C5 Ru1 -125.0(9) . . . . ?
C5' C1' C2' C3' -1.2(9) . . . . ?
C6' C1' C2' C3' -172.7(8) . . . . ?
Ru1 C1' C2' C3' 61.2(6) . . . . ?
C5' C1' C2' C7' 170.4(8) . . . . ?
C6' C1' C2' C7' -1.2(13) . . . . ?
Ru1 C1' C2' C7' -127.2(8) . . . . ?
C5' C1' C2' Ru1 -62.4(6) . . . . ?
C6' C1' C2' Ru1 126.0(8) . . . . ?
C1' C2' C3' C4' 1.0(10) . . . . ?
C7' C2' C3' C4' -170.5(8) . . . . ?
Ru1 C2' C3' C4' 62.3(6) . . . . ?
C1' C2' C3' C8' 175.1(8) . . . . ?
C7' C2' C3' C8' 3.6(14) . . . . ?
Ru1 C2' C3' C8' -123.5(8) . . . . ?
C1' C2' C3' Ru1 -61.4(6) . . . . ?
C7' C2' C3' Ru1 127.1(8) . . . . ?
C2' C3' C4' C5' -0.4(10) . . . . ?
C8' C3' C4' C5' -174.5(8) . . . . ?
Ru1 C3' C4' C5' 61.6(6) . . . . ?
C2' C3' C4' C9' 177.0(8) . . . . ?
C8' C3' C4' C9' 2.9(14) . . . . ?
Ru1 C3' C4' C9' -121.0(9) . . . . ?
C2' C3' C4' Ru1 -62.0(6) . . . . ?
C8' C3' C4' Ru1 123.9(8) . . . . ?
C3' C4' C5' C1' -0.3(10) . . . . ?
C9' C4' C5' C1' -177.7(8) . . . . ?
Ru1 C4' C5' C1' 60.8(6) . . . . ?
C3' C4' C5' C10' 179.7(8) . . . . ?
C9' C4' C5' C10' 2.3(15) . . . . ?
Ru1 C4' C5' C10' -119.2(9) . . . . ?
C3' C4' C5' Ru1 -61.1(6) . . . . ?
C9' C4' C5' Ru1 121.5(9) . . . . ?
C2' C1' C5' C4' 0.9(10) . . . . ?
C6' C1' C5' C4' 172.5(8) . . . . ?
Ru1 C1' C5' C4' -61.2(6) . . . . ?
C2' C1' C5' C10' -179.1(8) . . . . ?
C6' C1' C5' C10' -7.5(14) . . . . ?
Ru1 C1' C5' C10' 118.8(9) . . . . ?
C2' C1' C5' Ru1 62.1(5) . . . . ?
C6' C1' C5' Ru1 -126.3(8) . . . . ?
Si1 C14 C15 C16 -18.4(6) . . . . ?
Ru1 C14 C15 C16 59.6(3) . . . . ?
Si1 C14 C15 Ru1 -78.0(4) . . . . ?
Si1 C14' C15' C16' 18(3) . . . . ?
Ru1 C14' C15' C16' -58.6(11) . . . . ?
Si1 C14' C15' Ru1 76.3(18) . . . . ?
C14 C15 C16 Si2 175.3(3) . . . . ?
Ru1 C15 C16 Si2 -126.1(3) . . . . ?
C14 C15 C16 Ru1 -58.6(3) . . . . ?
C14' C15' C16' Si2 -173.2(13) . . . . ?
Ru1 C15' C16' Si2 128.0(3) . . . . ?
C14' C15' C16' Ru1 58.8(14) . . . . ?
C15' C14' Si1 C13 72(2) . . . . ?
Ru1 C14' Si1 C13 137.2(5) . . . . ?
C15' C14' Si1 C12 -161.4(16) . . . . ?
Ru1 C14' Si1 C12 -96.2(9) . . . . ?
C15' C14' Si1 C11' -48(2) . . . . ?
Ru1 C14' Si1 C11' 17.7(13) . . . . ?
C15' C14' Si1 Ru1 -65.2(19) . . . . ?
C15 C14 Si1 C13 -67.6(5) . . . . ?
Ru1 C14 Si1 C13 -134.14(17) . . . . ?
C15 C14 Si1 C12 170.6(4) . . . . ?
Ru1 C14 Si1 C12 104.0(2) . . . . ?
C15 C14 Si1 C11 54.0(5) . . . . ?
Ru1 C14 Si1 C11 -12.6(2) . . . . ?
C15 C14 Si1 Ru1 66.6(4) . . . . ?
C15' C16' Si2 C18 -17.2(9) . . . . ?
Ru1 C16' Si2 C18 58.0(3) . . . . ?
C15' C16' Si2 C17 -142.5(8) . . . . ?
Ru1 C16' Si2 C17 -67.4(3) . . . . ?
C15' C16' Si2 C19 99.5(8) . . . . ?
Ru1 C16' Si2 C19 174.6(3) . . . . ?
C15 C16 Si2 C18 147.2(4) . . . . ?
Ru1 C16 Si2 C18 58.0(3) . . . . ?
C15 C16 Si2 C17 21.8(4) . . . . ?
Ru1 C16 Si2 C17 -67.4(3) . . . . ?
C15 C16 Si2 C19 -96.2(3) . . . . ?
Ru1 C16 Si2 C19 174.6(3) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.085

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp35db
_database_code_depnum_ccdc_archive 'CCDC 1870530'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2018-09-28 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 N3 Ru'
_chemical_formula_sum            'C37 H51 N3 Ru'
_chemical_formula_weight         638.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.46144(8)
_cell_length_b                   18.55835(12)
_cell_length_c                   18.31024(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.1772(8)
_cell_angle_gamma                90
_cell_volume                     3518.74(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74186
_cell_measurement_theta_min      3.3870
_cell_measurement_theta_max      75.9840

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    3.794
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.642
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -11 0.1161
-4 -2 11 0.0822
3 2 -11 0.0902
6 4 -3 0.1164
0 -12 -2 0.0654
-5 8 -2 0.0478
5 5 5 0.0838
5 -6 3 0.0788
1 -10 6 0.0710
-1 10 -7 0.0529
5 -6 -7 0.0688
-7 2 2 0.0581
0 8 9 0.0678
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9821 -0.9929 -11.0017 0.6968 0.2383 0.6318
-4.0296 -2.0172 10.9862 -0.9863 -0.3449 0.0918
3.0261 2.0156 -10.9870 0.9501 0.2812 0.0383
6.0186 4.0150 -2.9791 0.5716 0.1627 -0.7480
0.0266 -12.0076 -2.0448 -0.2943 0.8904 0.3793
-5.0293 8.0001 -1.9734 0.2483 -0.8421 0.5423
4.9990 5.0074 5.0218 0.0122 -0.1400 -0.9894
5.0237 -5.9994 2.9807 -0.2459 0.6797 -0.6345
1.0121 -10.0113 5.9615 -0.7451 0.6444 -0.1467
-1.0103 10.0122 -6.9612 0.8151 -0.6234 0.1901
5.0414 -5.9909 -7.0167 0.4534 0.8900 -0.2005
-7.0319 1.9889 2.0012 -0.3208 -0.6295 0.7752
-0.0313 7.9985 9.0279 -0.3399 -0.7548 -0.5856
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.626
_oxdiff_exptl_absorpt_empirical_full_max 1.698
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            177373
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         76.234
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7341
_reflns_number_gt                6653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
All H atoms were placed in idealised positions and refined using a riding
model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom.
Ordered methyl groups were treated as rigid bodies and allowed to
rotate around the E-CH3 bond.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+2.8449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7341
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4530(2) 0.55175(11) 0.25056(11) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.6682(2) 0.54358(13) 0.24402(13) 0.0280(4) Uani 1 1 d . . . . .
H2 H 0.758738 0.539540 0.258552 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6074(2) 0.55058(13) 0.17473(13) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.647334 0.552159 0.131276 0.034 Uiso 1 1 calc R U . . .
C11 C 0.60095(19) 0.53967(12) 0.36987(12) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.6022(2) 0.60374(12) 0.40978(12) 0.0263(4) Uani 1 1 d . . . . .
C13 C 0.6378(2) 0.59974(13) 0.48607(13) 0.0308(5) Uani 1 1 d . . . . .
H13 H 0.641669 0.642553 0.514739 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6676(2) 0.53430(14) 0.52056(12) 0.0313(5) Uani 1 1 d . . . . .
H14 H 0.691832 0.532543 0.572537 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6621(2) 0.47117(13) 0.47950(13) 0.0295(5) Uani 1 1 d . . . . .
H15 H 0.681220 0.426528 0.504038 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6293(2) 0.47200(12) 0.40305(12) 0.0258(4) Uani 1 1 d . . . . .
C21 C 0.3770(2) 0.56758(11) 0.11670(12) 0.0235(4) Uani 1 1 d . . . . .
C22 C 0.3436(2) 0.63880(12) 0.09768(13) 0.0285(4) Uani 1 1 d . . . . .
C23 C 0.2474(3) 0.64957(13) 0.03817(13) 0.0351(5) Uani 1 1 d . . . . .
H23 H 0.222362 0.697336 0.023960 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1874(3) 0.59229(15) -0.00075(14) 0.0393(6) Uani 1 1 d . . . . .
H24 H 0.121528 0.600928 -0.041134 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2230(3) 0.52211(14) 0.01888(13) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.181276 0.483051 -0.008349 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3193(2) 0.50821(12) 0.07814(12) 0.0272(4) Uani 1 1 d . . . . .
C30 C -0.0045(2) 0.60390(17) 0.22692(14) 0.0396(6) Uani 1 1 d . . . . .
C31 C -0.0112(2) 0.52890(16) 0.23916(15) 0.0401(6) Uani 1 1 d . . . . .
C32 C 0.0023(2) 0.51706(12) 0.31801(15) 0.0322(5) Uani 1 1 d . . . . .
C33 C 0.0161(2) 0.58606(13) 0.35244(12) 0.0274(4) Uani 1 1 d . . . . .
C34 C 0.0140(2) 0.63854(13) 0.29603(15) 0.0336(5) Uani 1 1 d . . . . .
C35 C -0.0215(3) 0.6434(2) 0.15377(17) 0.0581(9) Uani 1 1 d . . . . .
H35A H 0.006553 0.612311 0.115791 0.087 Uiso 1 1 calc R U . . .
H35B H 0.030684 0.687453 0.158401 0.087 Uiso 1 1 calc R U . . .
H35C H -0.112662 0.655961 0.139809 0.087 Uiso 1 1 calc R U . . .
C36 C -0.0380(3) 0.4743(2) 0.17847(19) 0.0569(8) Uani 1 1 d . . . . .
H36A H -0.130803 0.473432 0.160348 0.085 Uiso 1 1 calc R U . . .
H36B H -0.010482 0.426514 0.197463 0.085 Uiso 1 1 calc R U . . .
H36C H 0.009603 0.487129 0.137977 0.085 Uiso 1 1 calc R U . . .
C37 C -0.0038(3) 0.44508(16) 0.3532(2) 0.0528(8) Uani 1 1 d . . . . .
H37A H 0.036854 0.447705 0.404789 0.079 Uiso 1 1 calc R U . . .
H37B H 0.041957 0.409698 0.326803 0.079 Uiso 1 1 calc R U . . .
H37C H -0.094242 0.430462 0.351276 0.079 Uiso 1 1 calc R U . . .
C38 C 0.0232(3) 0.5973(2) 0.43387(15) 0.0496(7) Uani 1 1 d . . . . .
H38A H 0.063363 0.644041 0.447367 0.074 Uiso 1 1 calc R U . . .
H38B H 0.074970 0.558850 0.460161 0.074 Uiso 1 1 calc R U . . .
H38C H -0.064133 0.596397 0.447406 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0303(3) 0.71828(15) 0.3117(2) 0.0592(9) Uani 1 1 d . . . . .
H39A H 0.079847 0.740089 0.275836 0.089 Uiso 1 1 calc R U . . .
H39B H 0.076340 0.725259 0.361627 0.089 Uiso 1 1 calc R U . . .
H39C H -0.054878 0.741165 0.307696 0.089 Uiso 1 1 calc R U . . .
C121 C 0.5700(2) 0.67564(12) 0.37155(13) 0.0311(5) Uani 1 1 d . . . . .
H121 H 0.523178 0.664997 0.321216 0.037 Uiso 1 1 calc R U . . .
C122 C 0.4808(3) 0.72184(14) 0.41128(16) 0.0417(6) Uani 1 1 d . . . . .
H12A H 0.401702 0.694911 0.415653 0.063 Uiso 1 1 calc R U . . .
H12B H 0.458909 0.766110 0.383090 0.063 Uiso 1 1 calc R U . . .
H12C H 0.524634 0.734169 0.460607 0.063 Uiso 1 1 calc R U . . .
C123 C 0.6938(3) 0.71597(14) 0.36151(17) 0.0446(6) Uani 1 1 d . . . . .
H12D H 0.741302 0.728220 0.409980 0.067 Uiso 1 1 calc R U . . .
H12E H 0.671786 0.760230 0.333332 0.067 Uiso 1 1 calc R U . . .
H12F H 0.747777 0.685286 0.334796 0.067 Uiso 1 1 calc R U . . .
C161 C 0.6213(2) 0.40401(12) 0.35625(13) 0.0296(5) Uani 1 1 d . . . . .
H161 H 0.664087 0.414450 0.311938 0.036 Uiso 1 1 calc R U . . .
C162 C 0.4802(2) 0.38320(13) 0.32862(14) 0.0339(5) Uani 1 1 d . . . . .
H16A H 0.439143 0.365771 0.370143 0.051 Uiso 1 1 calc R U . . .
H16B H 0.478296 0.345110 0.291409 0.051 Uiso 1 1 calc R U . . .
H16C H 0.433429 0.425485 0.306706 0.051 Uiso 1 1 calc R U . . .
C163 C 0.6910(3) 0.33944(13) 0.39622(16) 0.0400(6) Uani 1 1 d . . . . .
H16D H 0.778588 0.353709 0.417552 0.060 Uiso 1 1 calc R U . . .
H16E H 0.695570 0.300051 0.361037 0.060 Uiso 1 1 calc R U . . .
H16F H 0.643419 0.323287 0.435630 0.060 Uiso 1 1 calc R U . . .
C221 C 0.4087(2) 0.70221(13) 0.14014(15) 0.0362(5) Uani 1 1 d . . . . .
H221 H 0.480266 0.682993 0.177040 0.043 Uiso 1 1 calc R U . . .
C222 C 0.3157(3) 0.74319(15) 0.18200(17) 0.0477(7) Uani 1 1 d . . . . .
H22A H 0.243876 0.762010 0.146968 0.072 Uiso 1 1 calc R U . . .
H22B H 0.361287 0.783287 0.209092 0.072 Uiso 1 1 calc R U . . .
H22C H 0.282023 0.710595 0.216835 0.072 Uiso 1 1 calc R U . . .
C223 C 0.4682(4) 0.75365(17) 0.0885(2) 0.0636(10) Uani 1 1 d . . . . .
H22D H 0.524398 0.726423 0.059987 0.095 Uiso 1 1 calc R U . . .
H22E H 0.518909 0.790657 0.117771 0.095 Uiso 1 1 calc R U . . .
H22F H 0.399115 0.776686 0.054664 0.095 Uiso 1 1 calc R U . . .
C261 C 0.3577(3) 0.43150(11) 0.10058(14) 0.0306(5) Uani 1 1 d . . . . .
H261 H 0.432186 0.435116 0.141190 0.037 Uiso 1 1 calc R U . . .
C262 C 0.2512(3) 0.39286(17) 0.1322(2) 0.0585(8) Uani 1 1 d . . . . .
H26A H 0.221626 0.422697 0.170720 0.088 Uiso 1 1 calc R U . . .
H26B H 0.283728 0.346834 0.153558 0.088 Uiso 1 1 calc R U . . .
H26C H 0.178901 0.383958 0.092995 0.088 Uiso 1 1 calc R U . . .
C263 C 0.4056(5) 0.39049(19) 0.0384(2) 0.0751(13) Uani 1 1 d . . . . .
H26D H 0.335564 0.385934 -0.002932 0.113 Uiso 1 1 calc R U . . .
H26E H 0.434356 0.342411 0.055806 0.113 Uiso 1 1 calc R U . . .
H26F H 0.478037 0.416556 0.022192 0.113 Uiso 1 1 calc R U . . .
N1 N 0.57428(17) 0.54334(10) 0.29062(10) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.47542(17) 0.55511(10) 0.17793(10) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.34386(17) 0.55637(10) 0.27548(10) 0.0242(4) Uani 1 1 d . . . . .
Ru1 Ru 0.17123(2) 0.56635(2) 0.28755(2) 0.02214(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.291(3) . ?
C1 N1 1.381(3) . ?
C1 N2 1.384(3) . ?
C2 C3 1.342(3) . ?
C2 N1 1.390(3) . ?
C3 N2 1.393(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.408(3) . ?
C11 N1 1.440(3) . ?
C12 C13 1.396(3) . ?
C12 C121 1.522(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.393(3) . ?
C16 C161 1.521(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.399(3) . ?
C21 N2 1.429(3) . ?
C22 C23 1.389(3) . ?
C22 C221 1.518(3) . ?
C23 C24 1.380(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.396(3) . ?
C26 C261 1.520(3) . ?
C30 C34 1.408(4) . ?
C30 C31 1.413(4) . ?
C30 C35 1.515(4) . ?
C30 Ru1 2.125(2) . ?
C31 C32 1.447(4) . ?
C31 C36 1.501(4) . ?
C31 Ru1 2.104(2) . ?
C32 C33 1.426(3) . ?
C32 C37 1.489(3) . ?
C32 Ru1 2.133(2) . ?
C33 C34 1.418(3) . ?
C33 C38 1.497(3) . ?
C33 Ru1 2.175(2) . ?
C34 C39 1.512(4) . ?
C34 Ru1 2.144(2) . ?
C121 C122 1.525(3) . ?
C121 C123 1.530(3) . ?
C161 C163 1.534(3) . ?
C161 C162 1.539(3) . ?
C221 C222 1.525(4) . ?
C221 C223 1.537(4) . ?
C261 C262 1.509(4) . ?
C261 C263 1.512(4) . ?
N3 Ru1 1.8597(18) . ?

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
N3 C1 N1 127.70(19) . . ?
N3 C1 N2 128.0(2) . . ?
N1 C1 N2 104.31(17) . . ?
C3 C2 N1 107.46(19) . . ?
C2 C3 N2 107.75(19) . . ?
C12 C11 C16 123.3(2) . . ?
C12 C11 N1 118.28(19) . . ?
C16 C11 N1 118.41(19) . . ?
C11 C12 C13 117.4(2) . . ?
C11 C12 C121 121.4(2) . . ?
C13 C12 C121 121.1(2) . . ?
C14 C13 C12 120.9(2) . . ?
C13 C14 C15 120.3(2) . . ?
C14 C15 C16 121.3(2) . . ?
C15 C16 C11 116.8(2) . . ?
C15 C16 C161 122.9(2) . . ?
C11 C16 C161 120.4(2) . . ?
C22 C21 C26 122.9(2) . . ?
C22 C21 N2 118.37(19) . . ?
C26 C21 N2 118.68(18) . . ?
C23 C22 C21 117.3(2) . . ?
C23 C22 C221 120.9(2) . . ?
C21 C22 C221 121.8(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C26 120.8(2) . . ?
C25 C26 C21 117.3(2) . . ?
C25 C26 C261 121.1(2) . . ?
C21 C26 C261 121.5(2) . . ?
C34 C30 C31 108.1(2) . . ?
C34 C30 C35 123.9(3) . . ?
C31 C30 C35 127.9(3) . . ?
C34 C30 Ru1 71.48(13) . . ?
C31 C30 Ru1 69.68(13) . . ?
C35 C30 Ru1 127.20(18) . . ?
C30 C31 C32 107.9(2) . . ?
C30 C31 C36 123.8(3) . . ?
C32 C31 C36 128.1(3) . . ?
C30 C31 Ru1 71.29(14) . . ?
C32 C31 Ru1 71.12(13) . . ?
C36 C31 Ru1 126.73(18) . . ?
C33 C32 C31 107.1(2) . . ?
C33 C32 C37 128.5(3) . . ?
C31 C32 C37 124.4(3) . . ?
C33 C32 Ru1 72.25(12) . . ?
C31 C32 Ru1 68.95(13) . . ?
C37 C32 Ru1 125.89(17) . . ?
C34 C33 C32 107.7(2) . . ?
C34 C33 C38 128.6(2) . . ?
C32 C33 C38 123.6(2) . . ?
C34 C33 Ru1 69.68(12) . . ?
C32 C33 Ru1 69.12(12) . . ?
C38 C33 Ru1 129.23(17) . . ?
C30 C34 C33 109.1(2) . . ?
C30 C34 C39 127.9(3) . . ?
C33 C34 C39 123.0(3) . . ?
C30 C34 Ru1 70.01(14) . . ?
C33 C34 Ru1 72.00(12) . . ?
C39 C34 Ru1 123.93(18) . . ?
C12 C121 C122 112.6(2) . . ?
C12 C121 C123 110.4(2) . . ?
C122 C121 C123 111.6(2) . . ?
C16 C161 C163 113.3(2) . . ?
C16 C161 C162 111.52(18) . . ?
C163 C161 C162 109.2(2) . . ?
C22 C221 C222 111.8(2) . . ?
C22 C221 C223 111.0(2) . . ?
C222 C221 C223 110.0(2) . . ?
C262 C261 C263 113.1(3) . . ?
C262 C261 C26 111.6(2) . . ?
C263 C261 C26 111.8(2) . . ?
C1 N1 C2 110.46(18) . . ?
C1 N1 C11 124.92(17) . . ?
C2 N1 C11 124.50(18) . . ?
C1 N2 C3 110.00(18) . . ?
C1 N2 C21 124.03(18) . . ?
C3 N2 C21 125.77(18) . . ?
C1 N3 Ru1 166.18(16) . . ?
N3 Ru1 C31 139.02(9) . . ?
N3 Ru1 C30 138.86(9) . . ?
C31 Ru1 C30 39.03(12) . . ?
N3 Ru1 C32 147.45(8) . . ?
C31 Ru1 C32 39.93(11) . . ?
C30 Ru1 C32 65.80(10) . . ?
N3 Ru1 C34 147.02(8) . . ?
C31 Ru1 C34 65.02(10) . . ?
C30 Ru1 C34 38.50(11) . . ?
C32 Ru1 C34 64.94(8) . . ?
N3 Ru1 C33 153.46(8) . . ?
C31 Ru1 C33 65.35(9) . . ?
C30 Ru1 C33 64.71(9) . . ?
C32 Ru1 C33 38.63(9) . . ?
C34 Ru1 C33 38.32(9) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.3(3) . . . . ?
C16 C11 C12 C13 2.3(3) . . . . ?
N1 C11 C12 C13 -175.25(19) . . . . ?
C16 C11 C12 C121 -179.6(2) . . . . ?
N1 C11 C12 C121 2.9(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C121 C12 C13 C14 -179.7(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C14 C15 C16 C161 -179.5(2) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
N1 C11 C16 C15 176.27(18) . . . . ?
C12 C11 C16 C161 177.7(2) . . . . ?
N1 C11 C16 C161 -4.7(3) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
N2 C21 C22 C23 -179.8(2) . . . . ?
C26 C21 C22 C221 -179.5(2) . . . . ?
N2 C21 C22 C221 0.0(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C221 C22 C23 C24 -179.9(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C24 C25 C26 C261 179.3(2) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
N2 C21 C26 C25 179.6(2) . . . . ?
C22 C21 C26 C261 -179.7(2) . . . . ?
N2 C21 C26 C261 0.8(3) . . . . ?
C34 C30 C31 C32 0.6(2) . . . . ?
C35 C30 C31 C32 -176.0(2) . . . . ?
Ru1 C30 C31 C32 62.05(15) . . . . ?
C34 C30 C31 C36 176.3(2) . . . . ?
C35 C30 C31 C36 -0.3(4) . . . . ?
Ru1 C30 C31 C36 -122.2(2) . . . . ?
C34 C30 C31 Ru1 -61.49(16) . . . . ?
C35 C30 C31 Ru1 121.9(3) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C36 C31 C32 C33 -175.1(2) . . . . ?
Ru1 C31 C32 C33 62.60(15) . . . . ?
C30 C31 C32 C37 178.0(2) . . . . ?
C36 C31 C32 C37 2.5(4) . . . . ?
Ru1 C31 C32 C37 -119.8(2) . . . . ?
C30 C31 C32 Ru1 -62.16(15) . . . . ?
C36 C31 C32 Ru1 122.3(3) . . . . ?
C31 C32 C33 C34 -1.3(2) . . . . ?
C37 C32 C33 C34 -178.7(2) . . . . ?
Ru1 C32 C33 C34 59.18(15) . . . . ?
C31 C32 C33 C38 175.5(2) . . . . ?
C37 C32 C33 C38 -1.9(4) . . . . ?
Ru1 C32 C33 C38 -124.0(2) . . . . ?
C31 C32 C33 Ru1 -60.45(14) . . . . ?
C37 C32 C33 Ru1 122.1(3) . . . . ?
C31 C30 C34 C33 -1.4(3) . . . . ?
C35 C30 C34 C33 175.4(2) . . . . ?
Ru1 C30 C34 C33 -61.72(16) . . . . ?
C31 C30 C34 C39 178.4(2) . . . . ?
C35 C30 C34 C39 -4.9(4) . . . . ?
Ru1 C30 C34 C39 118.0(3) . . . . ?
C31 C30 C34 Ru1 60.35(15) . . . . ?
C35 C30 C34 Ru1 -122.9(2) . . . . ?
C32 C33 C34 C30 1.6(2) . . . . ?
C38 C33 C34 C30 -175.0(2) . . . . ?
Ru1 C33 C34 C30 60.48(16) . . . . ?
C32 C33 C34 C39 -178.1(2) . . . . ?
C38 C33 C34 C39 5.3(4) . . . . ?
Ru1 C33 C34 C39 -119.3(2) . . . . ?
C32 C33 C34 Ru1 -58.83(15) . . . . ?
C38 C33 C34 Ru1 124.6(2) . . . . ?
C11 C12 C121 C122 136.2(2) . . . . ?
C13 C12 C121 C122 -45.8(3) . . . . ?
C11 C12 C121 C123 -98.4(2) . . . . ?
C13 C12 C121 C123 79.6(3) . . . . ?
C15 C16 C161 C163 -17.6(3) . . . . ?
C11 C16 C161 C163 163.4(2) . . . . ?
C15 C16 C161 C162 106.1(2) . . . . ?
C11 C16 C161 C162 -72.9(3) . . . . ?
C23 C22 C221 C222 67.0(3) . . . . ?
C21 C22 C221 C222 -112.8(3) . . . . ?
C23 C22 C221 C223 -56.3(3) . . . . ?
C21 C22 C221 C223 123.9(3) . . . . ?
C25 C26 C261 C262 -68.3(3) . . . . ?
C21 C26 C261 C262 110.5(3) . . . . ?
C25 C26 C261 C263 59.5(4) . . . . ?
C21 C26 C261 C263 -121.7(3) . . . . ?
N3 C1 N1 C2 -177.6(2) . . . . ?
N2 C1 N1 C2 1.6(2) . . . . ?
N3 C1 N1 C11 -1.4(3) . . . . ?
N2 C1 N1 C11 177.75(18) . . . . ?
C3 C2 N1 C1 -1.2(3) . . . . ?
C3 C2 N1 C11 -177.4(2) . . . . ?
C12 C11 N1 C1 -78.0(3) . . . . ?
C16 C11 N1 C1 104.3(2) . . . . ?
C12 C11 N1 C2 97.6(2) . . . . ?
C16 C11 N1 C2 -80.0(3) . . . . ?
N3 C1 N2 C3 177.8(2) . . . . ?
N1 C1 N2 C3 -1.4(2) . . . . ?
N3 C1 N2 C21 2.6(3) . . . . ?
N1 C1 N2 C21 -176.54(18) . . . . ?
C2 C3 N2 C1 0.7(3) . . . . ?
C2 C3 N2 C21 175.7(2) . . . . ?
C22 C21 N2 C1 85.7(3) . . . . ?
C26 C21 N2 C1 -94.8(3) . . . . ?
C22 C21 N2 C3 -88.7(3) . . . . ?
C26 C21 N2 C3 90.8(3) . . . . ?
N1 C1 N3 Ru1 176.8(5) . . . . ?
N2 C1 N3 Ru1 -2.2(8) . . . . ?
C1 N3 Ru1 C31 45.7(7) . . . . ?
C1 N3 Ru1 C30 -15.4(7) . . . . ?
C1 N3 Ru1 C32 114.0(7) . . . . ?
C1 N3 Ru1 C34 -80.5(7) . . . . ?
C1 N3 Ru1 C33 -162.5(6) . . . . ?

_refine_diff_density_max         1.044
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.067

