#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128092
loop_
_publ_author_name
'Woińska, Magdalena'
'Chodkiewicz, Michał L'
'Woźniak, Krzysztof'
_publ_section_title
;
 Towards accurate and precise positions of hydrogen atoms bonded to heavy
 metal atoms.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3652
_journal_page_last               3655
_journal_paper_doi               10.1039/d0cc07661a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C27 H55 N9 Ru Si3'
_chemical_formula_sum            'C27 H55 N9 Ru Si3'
_chemical_formula_weight         691.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc27glgs
_audit_creation_date             2020-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3827(2)
_cell_length_b                   18.4666(5)
_cell_length_c                   18.9153(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.77
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     3274.23(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49277
_diffrn_reflns_theta_full        36.3898
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460.1868
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.4761
_refine_diff_density_min         -0.4128
_refine_diff_density_rms         0.1085
_refine_ls_d_res_high            0.5990
_refine_ls_d_res_low             13.2074
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9668
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0340
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                11599
_reflns_number_total             14045
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           NOBBOX_anisotropic_cc-pVTZ-DK
_cod_depositor_comments
'Adding full bibliography for 7128081--7128095.cif.'
_cod_database_code               7128092
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.18556(10) 0.75151(6) 0.25177(5) 0.01978(18) Uani 1.000000 .
H1A H 0.1138(13) 0.7266(8) 0.2883(7) 0.050(4) Uani 1.000000 .
H1B H 0.2062(14) 0.7114(8) 0.2131(7) 0.056(4) Uani 1.000000 .
H1C H 0.1289(15) 0.7950(8) 0.2244(8) 0.060(5) Uani 1.000000 .
C2 C 0.29853(8) 0.85566(4) 0.42315(4) 0.01236(14) Uani 1.000000 .
C3 C 0.39750(9) 0.80391(5) 0.52868(5) 0.01430(15) Uani 1.000000 .
H3A H 0.4905(12) 0.8407(7) 0.5411(6) 0.035(3) Uani 1.000000 .
H3B H 0.4265(12) 0.7510(6) 0.5475(6) 0.031(3) Uani 1.000000 .
C4 C 0.26905(10) 0.83213(5) 0.56612(5) 0.01713(16) Uani 1.000000 .
H4A H 0.1791(12) 0.7974(7) 0.5551(7) 0.038(3) Uani 1.000000 .
H4B H 0.2884(13) 0.8353(7) 0.6221(6) 0.039(3) Uani 1.000000 .
C5 C 0.23665(11) 0.90737(5) 0.53883(5) 0.02090(18) Uani 1.000000 .
H5A H 0.1301(13) 0.9263(7) 0.5511(7) 0.048(4) Uani 1.000000 .
H5B H 0.3115(15) 0.9461(7) 0.5617(6) 0.047(4) Uani 1.000000 .
C7 C 0.18785(13) 0.97795(6) 0.43236(6) 0.0260(2) Uani 1.000000 .
H7A H 0.2317(17) 1.0217(7) 0.4639(7) 0.063(5) Uani 1.000000 .
H7B H 0.0732(15) 0.9792(8) 0.4370(7) 0.058(4) Uani 1.000000 .
C8 C 0.22598(11) 0.98681(5) 0.35629(5) 0.02121(19) Uani 1.000000 .
H8A H 0.3375(14) 0.9984(7) 0.3540(7) 0.049(4) Uani 1.000000 .
H8B H 0.1654(14) 1.0314(7) 0.3332(7) 0.046(4) Uani 1.000000 .
C9 C 0.19425(10) 0.91580(5) 0.31908(5) 0.01722(16) Uani 1.000000 .
H9A H 0.0810(12) 0.9035(7) 0.3227(7) 0.040(4) Uani 1.000000 .
H9B H 0.2194(13) 0.9189(7) 0.2644(6) 0.039(3) Uani 1.000000 .
C10 C 0.44587(12) 0.83703(6) 0.22655(5) 0.02176(19) Uani 1.000000 .
H10A H 0.3717(16) 0.8648(9) 0.1915(7) 0.063(5) Uani 1.000000 .
H10B H 0.5032(18) 0.8006(8) 0.1958(8) 0.071(5) Uani 1.000000 .
H10C H 0.5199(17) 0.8770(8) 0.2484(8) 0.066(5) Uani 1.000000 .
C11 C 0.28989(9) 0.52904(5) 0.25198(5) 0.01820(17) Uani 1.000000 .
H11A H 0.3054(14) 0.4766(7) 0.2764(7) 0.048(4) Uani 1.000000 .
H11B H 0.3613(13) 0.5304(7) 0.2079(6) 0.038(3) Uani 1.000000 .
C12 C 0.13598(10) 0.53746(6) 0.22584(5) 0.02009(18) Uani 1.000000 .
H12A H 0.1055(12) 0.4942(7) 0.1878(7) 0.039(4) Uani 1.000000 .
H12B H 0.1248(12) 0.5886(7) 0.1983(6) 0.039(4) Uani 1.000000 .
C13 C 0.04273(10) 0.53518(6) 0.28924(5) 0.02227(19) Uani 1.000000 .
H13A H -0.0593(13) 0.5625(8) 0.2758(7) 0.054(4) Uani 1.000000 .
H13B H 0.0168(16) 0.4796(8) 0.3024(7) 0.062(5) Uani 1.000000 .
C15 C 0.01022(10) 0.58084(6) 0.40812(5) 0.02103(19) Uani 1.000000 .
H15A H -0.0464(13) 0.5301(7) 0.4154(7) 0.046(4) Uani 1.000000 .
H15B H -0.0708(13) 0.6216(7) 0.3919(7) 0.046(4) Uani 1.000000 .
C16 C 0.09025(10) 0.60496(5) 0.47506(5) 0.01914(18) Uani 1.000000 .
H16A H 0.1557(13) 0.5621(7) 0.4970(6) 0.042(4) Uani 1.000000 .
H16B H 0.0156(13) 0.6213(7) 0.5141(7) 0.041(4) Uani 1.000000 .
C17 C 0.18574(9) 0.66812(5) 0.45695(5) 0.01658(16) Uani 1.000000 .
H17A H 0.1200(13) 0.7149(6) 0.4390(7) 0.038(3) Uani 1.000000 .
H17B H 0.2501(12) 0.6853(6) 0.5028(6) 0.036(3) Uani 1.000000 .
C18 C 0.23839(8) 0.60396(4) 0.35268(4) 0.01222(14) Uani 1.000000 .
C19 C 0.61850(10) 0.54676(5) 0.33435(6) 0.02032(18) Uani 1.000000 .
H19A H 0.5995(15) 0.5294(7) 0.3864(7) 0.051(4) Uani 1.000000 .
H19B H 0.7287(13) 0.5603(7) 0.3313(8) 0.053(4) Uani 1.000000 .
H19C H 0.6026(15) 0.5015(7) 0.2982(7) 0.056(5) Uani 1.000000 .
C20 C 0.55442(11) 0.64400(6) 0.21334(5) 0.02032(18) Uani 1.000000 .
H20A H 0.5480(15) 0.5962(7) 0.1795(7) 0.048(4) Uani 1.000000 .
H20B H 0.6648(15) 0.6624(9) 0.2156(7) 0.060(5) Uani 1.000000 .
H20C H 0.4915(17) 0.6848(8) 0.1861(7) 0.058(5) Uani 1.000000 .
C21 C 0.63051(11) 0.90236(5) 0.40623(6) 0.01903(17) Uani 1.000000 .
H21A H 0.5761(15) 0.9149(7) 0.4530(7) 0.049(4) Uani 1.000000 .
H21B H 0.5675(15) 0.9234(7) 0.3631(8) 0.060(5) Uani 1.000000 .
H21C H 0.7304(14) 0.9318(7) 0.4097(7) 0.048(4) Uani 1.000000 .
C22 C 0.87436(9) 0.81064(5) 0.50601(5) 0.01723(17) Uani 1.000000 .
H22A H 0.8755(13) 0.8661(7) 0.4833(7) 0.042(4) Uani 1.000000 .
H22B H 0.9728(13) 0.7850(7) 0.4908(6) 0.041(3) Uani 1.000000 .
C23 C 0.87085(10) 0.81278(5) 0.58603(5) 0.01971(18) Uani 1.000000 .
H23A H 0.9604(14) 0.8428(7) 0.6085(6) 0.042(4) Uani 1.000000 .
H23B H 0.7734(12) 0.8403(7) 0.6006(7) 0.037(3) Uani 1.000000 .
C24 C 0.87357(11) 0.73534(6) 0.61210(5) 0.02170(19) Uani 1.000000 .
H24A H 0.9811(12) 0.7140(7) 0.6103(7) 0.041(3) Uani 1.000000 .
H24B H 0.8431(14) 0.7332(7) 0.6665(7) 0.050(4) Uani 1.000000 .
C26 C 0.75594(10) 0.61823(5) 0.59979(5) 0.01938(18) Uani 1.000000 .
H26A H 0.7023(13) 0.6244(7) 0.6497(6) 0.041(4) Uani 1.000000 .
H26B H 0.8616(13) 0.5958(7) 0.6125(6) 0.039(3) Uani 1.000000 .
C27 C 0.66920(10) 0.57034(5) 0.54923(5) 0.01914(18) Uani 1.000000 .
H27A H 0.6361(13) 0.5227(7) 0.5764(7) 0.042(4) Uani 1.000000 .
H27B H 0.7315(13) 0.5549(7) 0.5049(7) 0.040(3) Uani 1.000000 .
C28 C 0.54252(9) 0.61407(5) 0.52055(5) 0.01607(16) Uani 1.000000 .
H28A H 0.4739(12) 0.5833(6) 0.4842(6) 0.036(3) Uani 1.000000 .
H28B H 0.4763(12) 0.6302(7) 0.5648(6) 0.038(3) Uani 1.000000 .
C29 C 0.70204(8) 0.71250(4) 0.50975(4) 0.01284(15) Uani 1.000000 .
C30 C 0.81275(11) 0.80218(6) 0.33040(6) 0.0235(2) Uani 1.000000 .
H30A H 0.9040(14) 0.8328(8) 0.3512(8) 0.060(5) Uani 1.000000 .
H30B H 0.7793(15) 0.8267(8) 0.2812(7) 0.059(5) Uani 1.000000 .
H30C H 0.8492(14) 0.7497(8) 0.3190(8) 0.058(4) Uani 1.000000 .
N1 N 0.28136(7) 0.85867(4) 0.35162(4) 0.01415(13) Uani 1.000000 .
N2 N 0.74749(7) 0.77388(4) 0.47697(4) 0.01423(13) Uani 1.000000 .
N3 N 0.32753(7) 0.58807(4) 0.29992(4) 0.01391(13) Uani 1.000000 .
N5 N 0.24356(8) 0.91089(4) 0.46248(4) 0.01738(14) Uani 1.000000 .
N6 N 0.10802(7) 0.56992(4) 0.35158(4) 0.01676(14) Uani 1.000000 .
N9 N 0.77687(8) 0.68971(4) 0.56996(4) 0.01785(15) Uani 1.000000 .
NA N 0.36853(7) 0.80033(4) 0.45243(4) 0.01205(13) Uani 1.000000 .
NB N 0.28350(7) 0.64967(4) 0.40210(4) 0.01263(13) Uani 1.000000 .
NC N 0.58999(7) 0.67784(4) 0.48282(4) 0.01305(13) Uani 1.000000 .
SiA Si 0.50298(2) 0.627133(13) 0.307225(12) 0.01189(4) Uani 1.000000 .
SiB Si 0.66210(2) 0.801707(13) 0.393799(12) 0.01220(4) Uani 1.000000 .
SiC Si 0.35521(2) 0.785916(13) 0.299553(12) 0.01225(4) Uani 1.000000 .
Ru Ru 0.474490(6) 0.720514(3) 0.386808(3) 0.009048(14) Uani 1.000000 .
HA H 0.6163(12) 0.7007(7) 0.3477(7) 0.042(4) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Si 0.08170 0.07040 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
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
H1B C1 H1A 106.2(11) . . ?
H1C C1 H1A 108.2(10) . . ?
H1C C1 H1B 106.7(11) . . ?
SiC C1 H1A 111.6(7) . . ?
SiC C1 H1B 112.6(7) . . ?
SiC C1 H1C 111.3(8) . . ?
N5 C2 N1 118.55(7) . . ?
NA C2 N1 118.96(7) . . ?
NA C2 N5 122.49(8) . . ?
H3B C3 H3A 107.4(9) . . ?
C4 C3 H3A 108.7(6) . . ?
C4 C3 H3B 110.7(6) . . ?
NA C3 H3A 110.1(6) . . ?
NA C3 H3B 108.8(6) . . ?
NA C3 C4 111.10(7) . . ?
H4A C4 C3 109.8(6) . . ?
H4B C4 C3 112.2(6) . . ?
H4B C4 H4A 108.8(9) . . ?
C5 C4 C3 108.00(8) . . ?
C5 C4 H4A 109.8(7) . . ?
C5 C4 H4B 108.2(7) . . ?
H5A C5 C4 113.3(7) . . ?
H5B C5 C4 110.8(7) . . ?
H5B C5 H5A 106.8(10) . . ?
N5 C5 C4 111.40(7) . . ?
N5 C5 H5A 106.1(7) . . ?
N5 C5 H5B 108.2(7) . . ?
H7B C7 H7A 107.2(11) . . ?
C8 C7 H7A 110.3(8) . . ?
C8 C7 H7B 110.7(7) . . ?
N5 C7 H7A 107.5(7) . . ?
N5 C7 H7B 109.2(8) . . ?
N5 C7 C8 111.79(8) . . ?
H8A C8 C7 109.5(7) . . ?
H8B C8 C7 109.0(7) . . ?
H8B C8 H8A 109.1(10) . . ?
C9 C8 C7 107.47(8) . . ?
C9 C8 H8A 109.1(7) . . ?
C9 C8 H8B 112.5(7) . . ?
H9A C9 C8 108.9(7) . . ?
H9B C9 C8 110.8(7) . . ?
H9B C9 H9A 109.1(9) . . ?
N1 C9 C8 109.68(7) . . ?
N1 C9 H9A 110.6(6) . . ?
N1 C9 H9B 107.7(6) . . ?
H10B C10 H10A 107.4(11) . . ?
H10C C10 H10A 107.4(11) . . ?
H10C C10 H10B 108.1(12) . . ?
SiC C10 H10A 112.8(7) . . ?
SiC C10 H10B 109.8(8) . . ?
SiC C10 H10C 111.1(8) . . ?
H11B C11 H11A 105.7(10) . . ?
C12 C11 H11A 109.9(7) . . ?
C12 C11 H11B 110.9(7) . . ?
N3 C11 H11A 112.5(7) . . ?
N3 C11 H11B 108.6(6) . . ?
N3 C11 C12 109.23(8) . . ?
H12A C12 C11 110.8(6) . . ?
H12B C12 C11 108.5(6) . . ?
H12B C12 H12A 107.6(9) . . ?
C13 C12 C11 108.31(8) . . ?
C13 C12 H12A 110.7(6) . . ?
C13 C12 H12B 111.0(7) . . ?
H13A C13 C12 109.3(7) . . ?
H13B C13 C12 110.5(8) . . ?
H13B C13 H13A 106.6(11) . . ?
N6 C13 C12 113.09(7) . . ?
N6 C13 H13A 108.4(7) . . ?
N6 C13 H13B 108.7(7) . . ?
H15B C15 H15A 106.7(9) . . ?
C16 C15 H15A 112.0(7) . . ?
C16 C15 H15B 110.1(7) . . ?
N6 C15 H15A 107.5(7) . . ?
N6 C15 H15B 109.8(7) . . ?
N6 C15 C16 110.54(7) . . ?
H16A C16 C15 111.2(7) . . ?
H16B C16 C15 109.9(7) . . ?
H16B C16 H16A 108.5(9) . . ?
C17 C16 C15 108.29(8) . . ?
C17 C16 H16A 108.7(7) . . ?
C17 C16 H16B 110.3(7) . . ?
H17A C17 C16 110.0(6) . . ?
H17B C17 C16 111.0(6) . . ?
H17B C17 H17A 107.5(9) . . ?
NB C17 C16 112.18(7) . . ?
NB C17 H17A 109.0(6) . . ?
NB C17 H17B 107.0(6) . . ?
N6 C18 N3 117.72(7) . . ?
NB C18 N3 118.04(7) . . ?
NB C18 N6 124.23(7) . . ?
H19B C19 H19A 108.9(10) . . ?
H19C C19 H19A 109.3(11) . . ?
H19C C19 H19B 104.6(10) . . ?
SiA C19 H19A 111.8(7) . . ?
SiA C19 H19B 110.2(7) . . ?
SiA C19 H19C 111.7(7) . . ?
H20B C20 H20A 107.7(10) . . ?
H20C C20 H20A 105.7(10) . . ?
H20C C20 H20B 107.6(11) . . ?
SiA C20 H20A 114.1(7) . . ?
SiA C20 H20B 107.3(7) . . ?
SiA C20 H20C 114.2(7) . . ?
H21B C21 H21A 106.7(11) . . ?
H21C C21 H21A 106.6(10) . . ?
H21C C21 H21B 108.4(10) . . ?
SiB C21 H21A 113.5(7) . . ?
SiB C21 H21B 110.4(8) . . ?
SiB C21 H21C 111.1(7) . . ?
H22B C22 H22A 106.1(9) . . ?
C23 C22 H22A 111.3(7) . . ?
C23 C22 H22B 109.3(6) . . ?
N2 C22 H22A 107.8(6) . . ?
N2 C22 H22B 112.8(6) . . ?
N2 C22 C23 109.60(7) . . ?
H23A C23 C22 110.9(7) . . ?
H23B C23 C22 108.6(7) . . ?
H23B C23 H23A 108.0(9) . . ?
C24 C23 C22 107.46(8) . . ?
C24 C23 H23A 110.8(7) . . ?
C24 C23 H23B 111.1(7) . . ?
H24A C24 C23 109.6(7) . . ?
H24B C24 C23 110.1(7) . . ?
H24B C24 H24A 107.5(9) . . ?
N9 C24 C23 111.64(8) . . ?
N9 C24 H24A 109.3(7) . . ?
N9 C24 H24B 108.5(7) . . ?
H26B C26 H26A 107.3(9) . . ?
C27 C26 H26A 110.5(7) . . ?
C27 C26 H26B 112.0(7) . . ?
N9 C26 H26A 108.4(7) . . ?
N9 C26 H26B 107.1(6) . . ?
N9 C26 C27 111.33(8) . . ?
H27A C27 C26 109.7(7) . . ?
H27B C27 C26 110.5(7) . . ?
H27B C27 H27A 109.5(9) . . ?
C28 C27 C26 107.81(8) . . ?
C28 C27 H27A 111.7(7) . . ?
C28 C27 H27B 107.7(6) . . ?
H28A C28 C27 112.5(6) . . ?
H28B C28 C27 109.3(6) . . ?
H28B C28 H28A 106.5(9) . . ?
NC C28 C27 110.72(7) . . ?
NC C28 H28A 107.4(6) . . ?
NC C28 H28B 110.3(6) . . ?
N9 C29 N2 118.03(7) . . ?
NC C29 N2 119.17(7) . . ?
NC C29 N9 122.80(8) . . ?
H30B C30 H30A 106.9(11) . . ?
H30C C30 H30A 107.2(11) . . ?
H30C C30 H30B 107.3(11) . . ?
SiB C30 H30A 111.8(8) . . ?
SiB C30 H30B 110.7(8) . . ?
SiB C30 H30C 112.6(8) . . ?
C9 N1 C2 119.45(7) . . ?
SiC N1 C2 118.55(6) . . ?
SiC N1 C9 121.76(6) . . ?
C29 N2 C22 118.73(7) . . ?
SiB N2 C22 121.27(6) . . ?
SiB N2 C29 119.63(5) . . ?
C18 N3 C11 118.63(7) . . ?
SiA N3 C11 123.12(6) . . ?
SiA N3 C18 116.56(6) . . ?
C5 N5 C2 122.65(7) . . ?
C7 N5 C2 123.88(8) . . ?
C7 N5 C5 113.47(7) . . ?
C15 N6 C13 113.62(7) . . ?
C18 N6 C13 123.85(7) . . ?
C18 N6 C15 121.04(7) . . ?
C26 N9 C24 113.98(7) . . ?
C29 N9 C24 124.10(8) . . ?
C29 N9 C26 121.76(7) . . ?
C3 NA C2 116.55(7) . . ?
Ru NA C2 120.74(5) . . ?
Ru NA C3 121.40(5) . . ?
C18 NB C17 117.62(7) . . ?
Ru NB C17 119.12(5) . . ?
Ru NB C18 121.03(5) . . ?
C29 NC C28 117.40(7) . . ?
Ru NC C28 122.64(5) . . ?
Ru NC C29 119.87(6) . . ?
C20 SiA C19 102.54(5) . . ?
N3 SiA C19 102.56(4) . . ?
N3 SiA C20 105.38(4) . . ?
Ru SiA C19 119.27(3) . . ?
Ru SiA C20 122.10(3) . . ?
Ru SiA N3 102.57(2) . . ?
HA SiA C19 98.7(4) . . ?
HA SiA C20 95.8(4) . . ?
HA SiA N3 145.7(3) . . ?
HA SiA Ru 43.2(3) . . ?
C30 SiB C21 101.47(5) . . ?
N2 SiB C21 103.66(4) . . ?
N2 SiB C30 103.75(4) . . ?
Ru SiB C21 121.30(3) . . ?
Ru SiB C30 123.68(4) . . ?
Ru SiB N2 99.94(2) . . ?
C10 SiC C1 102.24(5) . . ?
N1 SiC C1 99.95(4) . . ?
N1 SiC C10 102.66(4) . . ?
Ru SiC C1 122.44(3) . . ?
Ru SiC C10 124.26(4) . . ?
Ru SiC N1 100.62(2) . . ?
NB Ru NA 86.25(2) . . ?
NC Ru NA 89.58(3) . . ?
NC Ru NB 92.95(2) . . ?
SiA Ru NA 159.702(19) . . ?
SiA Ru NB 76.426(18) . . ?
SiA Ru NC 101.638(19) . . ?
SiB Ru NA 83.955(18) . . ?
SiB Ru NB 168.399(18) . . ?
SiB Ru NC 80.803(18) . . ?
SiB Ru SiA 114.296(8) . . ?
SiC Ru NA 80.478(19) . . ?
SiC Ru NB 91.861(19) . . ?
SiC Ru NC 168.651(19) . . ?
SiC Ru SiA 89.482(9) . . ?
SiC Ru SiB 92.629(9) . . ?
HA Ru NA 145.7(5) . . ?
HA Ru NB 127.8(5) . . ?
HA Ru NC 84.9(5) . . ?
HA Ru SiA 53.4(5) . . ?
HA Ru SiB 61.7(5) . . ?
HA Ru SiC 100.2(5) . . ?
Ru HA SiA 83.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 1.087(13) . ?
C1 H1B 1.064(13) . ?
C1 H1C 1.082(13) . ?
C1 SiC 1.9047(10) . ?
C2 N1 1.3567(10) . ?
C2 N5 1.3759(10) . ?
C2 NA 1.3229(10) . ?
C3 H3A 1.122(11) . ?
C3 H3B 1.071(11) . ?
C3 C4 1.5168(12) . ?
C3 NA 1.4574(11) . ?
C4 H4A 1.073(12) . ?
C4 H4B 1.067(11) . ?
C4 C5 1.5086(13) . ?
C5 H5A 1.094(12) . ?
C5 H5B 1.079(12) . ?
C5 N5 1.4501(12) . ?
C7 H7A 1.075(13) . ?
C7 H7B 1.083(14) . ?
C7 C8 1.5067(15) . ?
C7 N5 1.4509(12) . ?
C8 H8A 1.071(12) . ?
C8 H8B 1.082(12) . ?
C8 C9 1.5117(13) . ?
C9 H9A 1.092(11) . ?
C9 H9B 1.073(11) . ?
C9 N1 1.4546(11) . ?
C10 H10A 1.071(14) . ?
C10 H10B 1.052(14) . ?
C10 H10C 1.083(15) . ?
C10 SiC 1.9038(10) . ?
C11 H11A 1.080(13) . ?
C11 H11B 1.092(12) . ?
C11 C12 1.5137(13) . ?
C11 N3 1.4517(11) . ?
C12 H12A 1.104(12) . ?
C12 H12B 1.081(13) . ?
C12 C13 1.5158(13) . ?
C13 H13A 1.102(13) . ?
C13 H13B 1.086(14) . ?
C13 N6 1.4540(12) . ?
C15 H15A 1.089(12) . ?
C15 H15B 1.104(12) . ?
C15 C16 1.5108(14) . ?
C15 N6 1.4534(11) . ?
C16 H16A 1.073(13) . ?
C16 H16B 1.083(12) . ?
C16 C17 1.5189(12) . ?
C17 H17A 1.105(11) . ?
C17 H17B 1.083(11) . ?
C17 NB 1.4551(10) . ?
C18 N3 1.3620(10) . ?
C18 N6 1.3745(10) . ?
C18 NB 1.3156(10) . ?
C19 H19A 1.058(13) . ?
C19 H19B 1.068(12) . ?
C19 H19C 1.086(12) . ?
C19 SiA 1.8953(10) . ?
C20 H20A 1.091(12) . ?
C20 H20B 1.089(13) . ?
C20 H20C 1.074(14) . ?
C20 SiA 1.8865(10) . ?
C21 H21A 1.067(12) . ?
C21 H21B 1.060(13) . ?
C21 H21C 1.083(12) . ?
C21 SiB 1.8983(10) . ?
C22 H22A 1.111(12) . ?
C22 H22B 1.087(12) . ?
C22 C23 1.5161(13) . ?
C22 N2 1.4567(11) . ?
C23 H23A 1.077(12) . ?
C23 H23B 1.092(11) . ?
C23 C24 1.5125(14) . ?
C24 H24A 1.085(12) . ?
C24 H24B 1.081(13) . ?
C24 N9 1.4509(12) . ?
C26 H26A 1.096(12) . ?
C26 H26B 1.091(11) . ?
C26 C27 1.5135(14) . ?
C26 N9 1.4523(12) . ?
C27 H27A 1.072(12) . ?
C27 H27B 1.081(13) . ?
C27 C28 1.5175(13) . ?
C28 H28A 1.082(11) . ?
C28 H28B 1.104(11) . ?
C28 NC 1.4569(11) . ?
C29 N2 1.3690(10) . ?
C29 N9 1.3773(11) . ?
C29 NC 1.3143(10) . ?
C30 H30A 1.086(13) . ?
C30 H30B 1.070(13) . ?
C30 H30C 1.052(14) . ?
C30 SiB 1.8934(9) . ?
N1 SiC 1.8207(7) . ?
N2 SiB 1.8084(7) . ?
N3 SiA 1.7970(7) . ?
NA Ru 2.1932(7) . ?
NB Ru 2.2477(7) . ?
NC Ru 2.2183(7) . ?
SiA Ru 2.3123(2) . ?
SiA HA 1.868(13) . ?
SiB Ru 2.3117(2) . ?
SiC Ru 2.2963(2) . ?
Ru HA 1.593(11) . ?
