#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128093.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_7128093
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_absolute_configuration unk
_chemical_formula_moiety         'C24 H41 N6 Ru Si3, C32 H12 B F24'
_chemical_formula_sum            'C56 H53 B F24 N6 Ru Si3'
_chemical_formula_weight         1462.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_Int_Tables_number      7
_audit_block_doi                 10.5517/ccdc.csd.cc27glht
_audit_creation_date             2020-08-02
_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                 94.385(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9065(3)
_cell_length_b                   12.1742(3)
_cell_length_c                   18.3076(4)
_cell_measurement_reflns_used    21738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3051
_cell_measurement_theta_min      2.934
_cell_measurement_wavelength     0.71073
_cell_volume                     3090.41(12)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66637
_diffrn_reflns_theta_full        29.4013
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.5712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1475.0206
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.9479
_refine_diff_density_min         -0.4736
_refine_diff_density_rms         0.0760
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.066(15)
_refine_ls_d_res_high            0.7239
_refine_ls_d_res_low             6.9329
_refine_ls_goodness_of_fit_ref   1.0648
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         15166
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0648
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+2.3406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.850
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                13569
_reflns_number_total             15166
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           MIGKIY_isotropic_cc-pVTZ-DK
_cod_depositor_comments
'Adding full bibliography for 7128081--7128095.cif.'
_cod_original_sg_symbol_Hall     ' P -2yc (x-z,y,z)'
_cod_database_code               7128093
_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+1/2,-y,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 0.3926(2) 0.2062(2) 0.28424(15) 0.0222(6) Uani 1.000000 .
H1 H 0.433(3) 0.255(4) 0.244(2) 0.050(12) Uiso 1.000000 .
C2 C 0.3032(2) 0.1640(3) 0.26188(17) 0.0278(6) Uani 1.000000 .
H2 H 0.272(3) 0.176(4) 0.209(2) 0.053(12) Uiso 1.000000 .
C3 C 0.2498(2) 0.1166(3) 0.31500(18) 0.0311(7) Uani 1.000000 .
H3 H 0.178(3) 0.078(3) 0.303(2) 0.035(10) Uiso 1.000000 .
C4 C 0.2873(2) 0.1147(3) 0.38702(18) 0.0291(7) Uani 1.000000 .
H4 H 0.243(4) 0.078(4) 0.426(3) 0.066(14) Uiso 1.000000 .
C5 C 0.3789(2) 0.1602(2) 0.40698(15) 0.0230(6) Uani 1.000000 .
C6 C 0.3617(3) 0.1149(3) 0.53343(19) 0.0397(8) Uani 1.000000 .
H6A H 0.292(3) 0.161(4) 0.540(2) 0.054(13) Uiso 1.000000 .
H6B H 0.408(3) 0.118(4) 0.584(3) 0.058(13) Uiso 1.000000 .
H6C H 0.336(3) 0.031(4) 0.515(3) 0.059(14) Uiso 1.000000 .
C7 C 0.5101(3) 0.3193(4) 0.5793(2) 0.0510(11) Uani 1.000000 .
H7A H 0.451(4) 0.381(5) 0.565(3) 0.086(19) Uiso 1.000000 .
H7B H 0.579(4) 0.358(5) 0.596(3) 0.081(18) Uiso 1.000000 .
H7C H 0.495(3) 0.276(4) 0.624(3) 0.055(12) Uiso 1.000000 .
C8 C 0.6064(3) 0.1064(4) 0.54650(19) 0.0418(9) Uani 1.000000 .
H8A H 0.573(3) 0.081(4) 0.594(2) 0.048(12) Uiso 1.000000 .
H8B H 0.688(4) 0.125(4) 0.561(3) 0.059(14) Uiso 1.000000 .
H8C H 0.610(3) 0.039(3) 0.511(2) 0.036(10) Uiso 1.000000 .
C11 C 0.6662(2) 0.2604(3) 0.23446(16) 0.0258(6) Uani 1.000000 .
H11 H 0.697(2) 0.195(3) 0.2707(19) 0.024(8) Uiso 1.000000 .
C12 C 0.6955(2) 0.2841(3) 0.16624(16) 0.0298(7) Uani 1.000000 .
H12 H 0.753(3) 0.243(4) 0.147(2) 0.047(11) Uiso 1.000000 .
C13 C 0.6500(2) 0.3708(3) 0.12793(16) 0.0328(7) Uani 1.000000 .
H13 H 0.669(2) 0.399(3) 0.0782(19) 0.026(8) Uiso 1.000000 .
C14 C 0.5783(2) 0.4284(3) 0.15817(16) 0.0296(7) Uani 1.000000 .
H14 H 0.549(3) 0.503(4) 0.129(2) 0.049(12) Uiso 1.000000 .
C15 C 0.5528(2) 0.4010(2) 0.22929(15) 0.0219(6) Uani 1.000000 .
C16 C 0.4353(3) 0.5479(3) 0.2233(2) 0.0384(8) Uani 1.000000 .
H16A H 0.479(3) 0.611(4) 0.201(2) 0.055(12) Uiso 1.000000 .
H16B H 0.381(4) 0.591(5) 0.256(3) 0.082(17) Uiso 1.000000 .
H16C H 0.394(3) 0.523(3) 0.172(2) 0.033(9) Uiso 1.000000 .
C17 C 0.3537(2) 0.4613(3) 0.3812(2) 0.0351(7) Uani 1.000000 .
H17A H 0.319(4) 0.536(4) 0.367(3) 0.061(13) Uiso 1.000000 .
H17B H 0.346(3) 0.445(4) 0.440(3) 0.054(13) Uiso 1.000000 .
H17C H 0.313(4) 0.399(5) 0.360(3) 0.079(17) Uiso 1.000000 .
C18 C 0.5468(2) 0.5820(3) 0.3953(2) 0.0336(8) Uani 1.000000 .
H18A H 0.620(3) 0.568(3) 0.383(2) 0.034(10) Uiso 1.000000 .
H18B H 0.561(4) 0.583(4) 0.460(3) 0.062(14) Uiso 1.000000 .
H18C H 0.509(4) 0.649(5) 0.374(3) 0.078(16) Uiso 1.000000 .
C21 C 0.5895(2) 0.0382(2) 0.33732(15) 0.0230(6) Uani 1.000000 .
H21 H 0.521(3) 0.058(3) 0.313(2) 0.041(10) Uiso 1.000000 .
C22 C 0.6240(2) -0.0678(3) 0.33544(16) 0.0267(6) Uani 1.000000 .
H22 H 0.583(3) -0.131(3) 0.309(2) 0.042(10) Uiso 1.000000 .
C23 C 0.7126(2) -0.0910(3) 0.37370(16) 0.0291(7) Uani 1.000000 .
H23 H 0.745(3) -0.177(4) 0.378(3) 0.059(14) Uiso 1.000000 .
C24 C 0.7640(2) -0.0074(3) 0.40858(16) 0.0310(7) Uani 1.000000 .
H24 H 0.833(3) -0.025(3) 0.436(2) 0.046(11) Uiso 1.000000 .
C25 C 0.7264(2) 0.1008(3) 0.40694(15) 0.0256(6) Uani 1.000000 .
C26 C 0.8686(3) 0.1644(4) 0.4782(3) 0.0517(11) Uani 1.000000 .
H26A H 0.873(4) 0.096(5) 0.516(3) 0.072(16) Uiso 1.000000 .
H26B H 0.899(3) 0.254(4) 0.492(3) 0.049(12) Uiso 1.000000 .
H26C H 0.918(3) 0.130(4) 0.444(2) 0.056(13) Uiso 1.000000 .
C27 C 0.7521(3) 0.3843(3) 0.5264(2) 0.0428(9) Uani 1.000000 .
H27A H 0.736(4) 0.332(5) 0.566(3) 0.086(18) Uiso 1.000000 .
H27B H 0.720(3) 0.466(4) 0.529(2) 0.049(12) Uiso 1.000000 .
H27C H 0.831(4) 0.410(4) 0.538(3) 0.068(15) Uiso 1.000000 .
C28 C 0.8138(3) 0.3998(4) 0.3731(2) 0.0463(10) Uani 1.000000 .
H28A H 0.888(4) 0.387(5) 0.398(3) 0.079(17) Uiso 1.000000 .
H28B H 0.795(5) 0.486(6) 0.366(4) 0.10(2) Uiso 1.000000 .
H28C H 0.807(4) 0.378(5) 0.313(3) 0.079(17) Uiso 1.000000 .
C51 C 0.01855(19) 0.7637(2) 0.44894(14) 0.0193(5) Uani 1.000000 .
C52 C -0.0682(2) 0.7225(2) 0.47326(15) 0.0216(6) Uani 1.000000 .
H52 H -0.108(2) 0.655(3) 0.4433(19) 0.027(9) Uiso 1.000000 .
C53 C -0.1101(2) 0.7669(3) 0.53347(15) 0.0243(6) Uani 1.000000 .
C54 C -0.0649(2) 0.8517(3) 0.57418(15) 0.0242(6) Uani 1.000000 .
H54 H -0.106(3) 0.883(3) 0.622(2) 0.027(9) Uiso 1.000000 .
C55 C 0.0213(2) 0.8924(2) 0.55214(15) 0.0224(6) Uani 1.000000 .
C56 C 0.06063(19) 0.8510(2) 0.48992(14) 0.0207(6) Uani 1.000000 .
H56 H 0.133(3) 0.886(3) 0.472(2) 0.029(10) Uiso 1.000000 .
C57 C -0.2036(2) 0.7211(3) 0.55590(17) 0.0309(7) Uani 1.000000 .
C58 C 0.0719(2) 0.9837(3) 0.59526(15) 0.0244(6) Uani 1.000000 .
C61 C -0.02004(19) 0.7769(2) 0.31065(14) 0.0182(5) Uani 1.000000 .
C62 C -0.1022(2) 0.7220(2) 0.28001(14) 0.0194(6) Uani 1.000000 .
H62 H -0.116(2) 0.631(3) 0.2943(19) 0.025(9) Uiso 1.000000 .
C63 C -0.17341(19) 0.7763(2) 0.23628(14) 0.0211(6) Uani 1.000000 .
C64 C -0.1666(2) 0.8877(2) 0.22061(15) 0.0226(6) Uani 1.000000 .
H64 H -0.223(3) 0.934(3) 0.187(2) 0.033(9) Uiso 1.000000 .
C65 C -0.0852(2) 0.9436(2) 0.25051(15) 0.0226(6) Uani 1.000000 .
C66 C -0.0139(2) 0.8895(2) 0.29459(15) 0.0216(6) Uani 1.000000 .
H66 H 0.054(3) 0.931(3) 0.317(2) 0.041(11) Uiso 1.000000 .
C67 C -0.2603(2) 0.7113(3) 0.20649(17) 0.0282(6) Uani 1.000000 .
C68 C -0.0725(2) 1.0632(3) 0.23562(18) 0.0320(7) Uani 1.000000 .
C71 C 0.06098(19) 0.5881(2) 0.36322(14) 0.0198(6) Uani 1.000000 .
C72 C 0.07496(19) 0.5169(2) 0.42298(14) 0.0205(6) Uani 1.000000 .
H72 H 0.080(2) 0.543(3) 0.4782(18) 0.017(8) Uiso 1.000000 .
C73 C 0.08900(19) 0.4042(2) 0.41379(15) 0.0211(5) Uani 1.000000 .
C74 C 0.0878(2) 0.3579(2) 0.34471(16) 0.0233(6) Uani 1.000000 .
H74 H 0.101(3) 0.274(3) 0.335(2) 0.045(11) Uiso 1.000000 .
C75 C 0.0729(2) 0.4271(2) 0.28477(15) 0.0236(6) Uani 1.000000 .
C76 C 0.0611(2) 0.5396(3) 0.29374(16) 0.0227(6) Uani 1.000000 .
H76 H 0.048(3) 0.594(3) 0.249(2) 0.037(10) Uiso 1.000000 .
C77 C 0.1105(2) 0.3353(3) 0.48089(16) 0.0268(6) Uani 1.000000 .
C78 C 0.0668(3) 0.3794(3) 0.20849(18) 0.0362(8) Uani 1.000000 .
C81 C 0.16904(19) 0.7598(2) 0.36308(15) 0.0198(5) Uani 1.000000 .
C82 C 0.2373(2) 0.7522(2) 0.42359(14) 0.0202(5) Uani 1.000000 .
H82 H 0.215(3) 0.720(3) 0.474(2) 0.034(10) Uiso 1.000000 .
C83 C 0.33257(19) 0.7840(2) 0.42095(14) 0.0194(5) Uani 1.000000 .
C84 C 0.3665(2) 0.8219(3) 0.35585(15) 0.0232(6) Uani 1.000000 .
H84 H 0.435(3) 0.849(3) 0.352(2) 0.037(9) Uiso 1.000000 .
C85 C 0.30086(19) 0.8253(2) 0.29420(14) 0.0212(6) Uani 1.000000 .
C86 C 0.20428(19) 0.7956(2) 0.29801(14) 0.0195(5) Uani 1.000000 .
H86 H 0.156(3) 0.808(3) 0.250(2) 0.035(9) Uiso 1.000000 .
C87 C 0.3978(2) 0.7787(3) 0.49049(15) 0.0255(6) Uani 1.000000 .
C88 C 0.3345(2) 0.8596(3) 0.22150(16) 0.0293(7) Uani 1.000000 .
NA N 0.43133(16) 0.20487(19) 0.35475(12) 0.0201(5) Uani 1.000000 .
N2 N 0.41705(18) 0.1622(2) 0.47682(13) 0.0276(5) Uani 1.000000 .
NB N 0.59702(16) 0.3160(2) 0.26637(12) 0.0214(5) Uani 1.000000 .
N4 N 0.48535(18) 0.4585(2) 0.26318(13) 0.0276(5) Uani 1.000000 .
NC N 0.63774(16) 0.12190(19) 0.37253(12) 0.0209(5) Uani 1.000000 .
N6 N 0.77585(18) 0.1857(2) 0.43852(15) 0.0353(6) Uani 1.000000 .
SiB Si 0.53220(6) 0.22067(7) 0.50298(4) 0.02609(18) Uani 1.000000 .
SiC Si 0.48246(5) 0.45472(7) 0.35984(4) 0.02348(17) Uani 1.000000 .
SiA Si 0.73353(6) 0.32316(8) 0.43303(5) 0.02864(19) Uani 1.000000 .
Ru Ru 0.567499(11) 0.285959(17) 0.383679(10) 0.01933(5) Uani 1.000000 .
B1 B 0.0576(2) 0.7207(3) 0.37148(15) 0.0189(7) Uani 1.000000 .
F1 F -0.19021(14) 0.65603(19) 0.61419(11) 0.0483(6) Uani 1.000000 .
F2 F -0.25162(14) 0.6647(2) 0.50312(11) 0.0503(6) Uani 1.000000 .
F3 F -0.26260(13) 0.80166(19) 0.57499(11) 0.0422(5) Uani 1.000000 .
F4 F 0.16317(14) 0.9951(2) 0.58045(13) 0.0604(7) Uani 1.000000 .
F5 F 0.02929(15) 1.07976(16) 0.58376(11) 0.0469(6) Uani 1.000000 .
F6 F 0.07330(15) 0.96634(18) 0.66697(10) 0.0446(5) Uani 1.000000 .
F7 F -0.31116(15) 0.6755(2) 0.26058(11) 0.0538(7) Uani 1.000000 .
F8 F -0.23520(14) 0.62354(19) 0.16956(12) 0.0489(6) Uani 1.000000 .
F9 F -0.32020(14) 0.76926(18) 0.16203(12) 0.0473(5) Uani 1.000000 .
F10 F -0.0406(2) 1.1179(2) 0.29049(14) 0.1207(18) Uani 1.000000 .
F11 F -0.0100(2) 1.0782(2) 0.18480(16) 0.0866(10) Uani 1.000000 .
F12 F -0.14940(18) 1.1089(2) 0.20453(18) 0.0897(11) Uani 1.000000 .
F13 F 0.04900(14) 0.35550(17) 0.53233(10) 0.0386(5) Uani 1.000000 .
F14 F 0.19881(14) 0.3527(2) 0.51198(12) 0.0547(7) Uani 1.000000 .
F15 F 0.10384(15) 0.22739(15) 0.46670(11) 0.0416(5) Uani 1.000000 .
F16 F 0.10621(16) 0.28259(16) 0.20437(11) 0.0453(5) Uani 1.000000 .
F17 F -0.02296(18) 0.3697(3) 0.18135(14) 0.1037(14) Uani 1.000000 .
F18 F 0.1101(2) 0.4429(2) 0.16240(12) 0.0889(12) Uani 1.000000 .
F19 F 0.48566(13) 0.81653(19) 0.48282(10) 0.0411(5) Uani 1.000000 .
F20 F 0.40756(14) 0.67531(18) 0.51541(10) 0.0391(5) Uani 1.000000 .
F21 F 0.36048(14) 0.83515(18) 0.54431(9) 0.0406(5) Uani 1.000000 .
F22 F 0.33969(17) 0.77627(18) 0.17573(11) 0.0522(6) Uani 1.000000 .
F23 F 0.41966(15) 0.9098(3) 0.22797(11) 0.0649(8) Uani 1.000000 .
F24 F 0.27462(14) 0.93181(16) 0.18641(9) 0.0376(4) Uani 1.000000 .
HA H 0.634(4) 0.391(5) 0.394(3) 0.090(18) Uiso 1.000000 .
HB H 0.514(3) 0.350(4) 0.435(3) 0.057(13) Uiso 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
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
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
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01710 0.01030 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
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
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
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 H1 119(2) . . ?
NA C1 H1 116(2) . . ?
NA C1 C2 124.1(3) . . ?
H2 C2 C1 122(2) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 120(2) . . ?
H3 C3 C2 123.4(19) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 117.2(19) . . ?
H4 C4 C3 116(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 123(3) . . ?
NA C5 C4 119.8(3) . . ?
N2 C5 C4 122.3(3) . . ?
N2 C5 NA 117.9(3) . . ?
H6B C6 H6A 110(3) . . ?
H6C C6 H6A 103(3) . . ?
H6C C6 H6B 116(4) . . ?
N2 C6 H6A 113(2) . . ?
N2 C6 H6B 106(2) . . ?
N2 C6 H6C 109(2) . . ?
H7B C7 H7A 113(4) . . ?
H7C C7 H7A 110(4) . . ?
H7C C7 H7B 103(4) . . ?
SiB C7 H7A 114(3) . . ?
SiB C7 H7B 107(3) . . ?
SiB C7 H7C 109(3) . . ?
H8B C8 H8A 111(3) . . ?
H8C C8 H8A 109(3) . . ?
H8C C8 H8B 102(3) . . ?
SiB C8 H8A 108(2) . . ?
SiB C8 H8B 116(2) . . ?
SiB C8 H8C 112(2) . . ?
C12 C11 H11 124.8(18) . . ?
NB C11 H11 111.1(18) . . ?
NB C11 C12 124.1(3) . . ?
H12 C12 C11 120(2) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 122(2) . . ?
H13 C13 C12 124.1(18) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 115.7(19) . . ?
H14 C14 C13 118(2) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 122(2) . . ?
NB C15 C14 120.2(3) . . ?
N4 C15 C14 121.9(3) . . ?
N4 C15 NB 117.8(2) . . ?
H16B C16 H16A 106(4) . . ?
H16C C16 H16A 98(3) . . ?
H16C C16 H16B 105(3) . . ?
N4 C16 H16A 118(2) . . ?
N4 C16 H16B 113(3) . . ?
N4 C16 H16C 115(2) . . ?
H17B C17 H17A 108(4) . . ?
H17C C17 H17A 108(4) . . ?
H17C C17 H17B 99(4) . . ?
SiC C17 H17A 115(3) . . ?
SiC C17 H17B 111(2) . . ?
SiC C17 H17C 114(3) . . ?
H18B C18 H18A 97(3) . . ?
H18C C18 H18A 121(4) . . ?
H18C C18 H18B 114(4) . . ?
SiC C18 H18A 103(2) . . ?
SiC C18 H18B 113(3) . . ?
SiC C18 H18C 108(3) . . ?
C22 C21 H21 120(2) . . ?
NC C21 H21 116(2) . . ?
NC C21 C22 123.7(3) . . ?
H22 C22 C21 121(2) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 H22 121(2) . . ?
H23 C23 C22 124(2) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 117(2) . . ?
H24 C24 C23 119(2) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 121(2) . . ?
NC C25 C24 120.3(3) . . ?
N6 C25 C24 121.9(3) . . ?
N6 C25 NC 117.9(3) . . ?
H26B C26 H26A 124(4) . . ?
H26C C26 H26A 94(4) . . ?
H26C C26 H26B 105(3) . . ?
N6 C26 H26A 118(3) . . ?
N6 C26 H26B 103(2) . . ?
N6 C26 H26C 112(3) . . ?
H27B C27 H27A 116(4) . . ?
H27C C27 H27A 108(4) . . ?
H27C C27 H27B 98(3) . . ?
SiA C27 H27A 113(3) . . ?
SiA C27 H27B 112(2) . . ?
SiA C27 H27C 110(3) . . ?
H28B C28 H28A 113(4) . . ?
H28C C28 H28A 112(4) . . ?
H28C C28 H28B 96(4) . . ?
SiA C28 H28A 105(3) . . ?
SiA C28 H28B 114(4) . . ?
SiA C28 H28C 117(3) . . ?
C56 C51 C52 115.6(2) . . ?
B1 C51 C52 120.4(2) . . ?
B1 C51 C56 123.5(2) . . ?
H52 C52 C51 120.7(18) . . ?
C53 C52 C51 122.1(3) . . ?
C53 C52 H52 117.1(18) . . ?
C54 C53 C52 120.7(3) . . ?
C57 C53 C52 119.7(3) . . ?
C57 C53 C54 119.6(3) . . ?
H54 C54 C53 115.3(18) . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 H54 126.4(18) . . ?
C56 C55 C54 120.7(3) . . ?
C58 C55 C54 119.4(2) . . ?
C58 C55 C56 119.9(2) . . ?
C55 C56 C51 122.5(3) . . ?
H56 C56 C51 117.1(19) . . ?
H56 C56 C55 120.3(19) . . ?
F1 C57 C53 111.7(3) . . ?
F2 C57 C53 113.1(2) . . ?
F2 C57 F1 108.0(3) . . ?
F3 C57 C53 111.1(3) . . ?
F3 C57 F1 106.1(2) . . ?
F3 C57 F2 106.5(3) . . ?
F4 C58 C55 112.7(2) . . ?
F5 C58 C55 112.6(2) . . ?
F5 C58 F4 107.5(3) . . ?
F6 C58 C55 111.8(3) . . ?
F6 C58 F4 106.1(2) . . ?
F6 C58 F5 105.7(2) . . ?
C66 C61 C62 116.2(2) . . ?
B1 C61 C62 123.1(2) . . ?
B1 C61 C66 120.1(2) . . ?
H62 C62 C61 120.6(17) . . ?
C63 C62 C61 121.6(3) . . ?
C63 C62 H62 117.6(17) . . ?
C64 C63 C62 121.7(3) . . ?
C67 C63 C62 118.2(3) . . ?
C67 C63 C64 120.1(3) . . ?
H64 C64 C63 123(2) . . ?
C65 C64 C63 117.4(2) . . ?
C65 C64 H64 119(2) . . ?
C66 C65 C64 121.1(3) . . ?
C68 C65 C64 120.5(3) . . ?
C68 C65 C66 118.5(3) . . ?
C65 C66 C61 122.0(3) . . ?
H66 C66 C61 115(2) . . ?
H66 C66 C65 123(2) . . ?
F7 C67 C63 111.0(2) . . ?
F8 C67 C63 111.9(2) . . ?
F8 C67 F7 106.9(3) . . ?
F9 C67 C63 113.0(3) . . ?
F9 C67 F7 106.6(3) . . ?
F9 C67 F8 107.1(2) . . ?
F10 C68 C65 114.2(3) . . ?
F11 C68 C65 110.7(3) . . ?
F11 C68 F10 106.0(3) . . ?
F12 C68 C65 113.1(3) . . ?
F12 C68 F10 110.6(3) . . ?
F12 C68 F11 101.2(3) . . ?
C76 C71 C72 116.0(3) . . ?
B1 C71 C72 123.2(2) . . ?
B1 C71 C76 120.4(2) . . ?
H72 C72 C71 123.6(18) . . ?
C73 C72 C71 121.8(3) . . ?
C73 C72 H72 114.5(18) . . ?
C74 C73 C72 121.2(3) . . ?
C77 C73 C72 118.2(3) . . ?
C77 C73 C74 120.6(3) . . ?
H74 C74 C73 124(2) . . ?
C75 C74 C73 117.8(3) . . ?
C75 C74 H74 118(2) . . ?
C76 C75 C74 121.1(3) . . ?
C78 C75 C74 119.6(3) . . ?
C78 C75 C76 119.3(3) . . ?
C75 C76 C71 122.0(3) . . ?
H76 C76 C71 115(2) . . ?
H76 C76 C75 123(2) . . ?
F13 C77 C73 112.0(2) . . ?
F14 C77 C73 112.4(2) . . ?
F14 C77 F13 106.7(3) . . ?
F15 C77 C73 112.5(2) . . ?
F15 C77 F13 106.1(2) . . ?
F15 C77 F14 106.7(3) . . ?
F16 C78 C75 114.0(3) . . ?
F17 C78 C75 111.7(3) . . ?
F17 C78 F16 106.8(3) . . ?
F18 C78 C75 111.7(3) . . ?
F18 C78 F16 106.1(3) . . ?
F18 C78 F17 106.1(3) . . ?
C86 C81 C82 115.7(2) . . ?
B1 C81 C82 119.5(2) . . ?
B1 C81 C86 124.6(2) . . ?
H82 C82 C81 119(2) . . ?
C83 C82 C81 123.0(3) . . ?
C83 C82 H82 118(2) . . ?
C84 C83 C82 120.7(2) . . ?
C87 C83 C82 118.3(2) . . ?
C87 C83 C84 121.0(2) . . ?
H84 C84 C83 123(2) . . ?
C85 C84 C83 117.2(3) . . ?
C85 C84 H84 119(2) . . ?
C86 C85 C84 121.5(3) . . ?
C88 C85 C84 119.7(2) . . ?
C88 C85 C86 118.8(2) . . ?
C85 C86 C81 121.7(2) . . ?
H86 C86 C81 120(2) . . ?
H86 C86 C85 118(2) . . ?
F19 C87 C83 113.3(2) . . ?
F20 C87 C83 111.5(2) . . ?
F20 C87 F19 107.0(2) . . ?
F21 C87 C83 110.9(2) . . ?
F21 C87 F19 108.2(2) . . ?
F21 C87 F20 105.5(2) . . ?
F22 C88 C85 112.6(3) . . ?
F23 C88 C85 112.6(2) . . ?
F23 C88 F22 108.5(3) . . ?
F24 C88 C85 112.5(2) . . ?
F24 C88 F22 105.2(2) . . ?
F24 C88 F23 104.9(3) . . ?
C5 NA C1 118.5(2) . . ?
Ru NA C1 120.18(18) . . ?
Ru NA C5 121.07(18) . . ?
C6 N2 C5 118.5(3) . . ?
SiB N2 C5 122.8(2) . . ?
SiB N2 C6 118.6(2) . . ?
C15 NB C11 118.5(2) . . ?
Ru NB C11 121.47(19) . . ?
Ru NB C15 119.53(18) . . ?
C16 N4 C15 118.5(3) . . ?
SiC N4 C15 120.74(19) . . ?
SiC N4 C16 118.2(2) . . ?
C25 NC C21 118.3(2) . . ?
Ru NC C21 120.69(18) . . ?
Ru NC C25 120.7(2) . . ?
C26 N6 C25 118.8(3) . . ?
SiA N6 C25 122.9(2) . . ?
SiA N6 C26 118.3(2) . . ?
C8 SiB C7 105.9(2) . . ?
N2 SiB C7 105.04(17) . . ?
N2 SiB C8 105.76(16) . . ?
Ru SiB C7 121.18(15) . . ?
Ru SiB C8 119.13(12) . . ?
Ru SiB N2 97.42(8) . . ?
C18 SiC C17 109.36(16) . . ?
N4 SiC C17 107.70(15) . . ?
N4 SiC C18 106.05(14) . . ?
Ru SiC C17 117.87(13) . . ?
Ru SiC C18 115.41(11) . . ?
Ru SiC N4 98.97(9) . . ?
HB SiC C17 92.7(14) . . ?
HB SiC C18 103.0(14) . . ?
HB SiC N4 136.0(14) . . ?
HB SiC Ru 37.9(14) . . ?
C28 SiA C27 106.9(2) . . ?
N6 SiA C27 107.63(16) . . ?
N6 SiA C28 107.03(18) . . ?
Ru SiA C27 118.10(13) . . ?
Ru SiA C28 117.54(12) . . ?
Ru SiA N6 98.35(9) . . ?
HA SiA C27 104.1(19) . . ?
HA SiA C28 90.7(19) . . ?
HA SiA N6 136.8(19) . . ?
HA SiA Ru 39.8(19) . . ?
NB Ru NA 93.48(8) . . ?
NC Ru NA 87.16(8) . . ?
NC Ru NB 86.86(8) . . ?
SiB Ru NA 80.58(6) . . ?
SiB Ru NB 169.95(7) . . ?
SiB Ru NC 84.77(6) . . ?
SiC Ru NA 86.34(6) . . ?
SiC Ru NB 79.04(6) . . ?
SiC Ru NC 164.07(6) . . ?
SiC Ru SiB 108.44(3) . . ?
SiA Ru NA 162.56(7) . . ?
SiA Ru NB 94.95(6) . . ?
SiA Ru NC 78.09(6) . . ?
SiA Ru SiB 88.76(3) . . ?
SiA Ru SiC 110.25(3) . . ?
HA Ru NA 153(2) . . ?
HA Ru NB 80(2) . . ?
HA Ru NC 119(2) . . ?
HA Ru SiB 109(2) . . ?
HA Ru SiC 67(2) . . ?
HA Ru SiA 44(2) . . ?
HB Ru NA 85.5(18) . . ?
HB Ru NB 131.5(18) . . ?
HB Ru NC 141.2(19) . . ?
HB Ru SiB 56.5(19) . . ?
HB Ru SiC 52.5(18) . . ?
HB Ru SiA 100.1(17) . . ?
HB Ru HA 79(3) . . ?
C61 B1 C51 102.1(2) . . ?
C71 B1 C51 114.3(2) . . ?
C71 B1 C61 112.0(2) . . ?
C81 B1 C51 111.4(2) . . ?
C81 B1 C61 113.1(2) . . ?
C81 B1 C71 104.2(2) . . ?
Ru HA SiA 96(3) . . ?
Ru HB SiC 90(2) . . ?
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 H1 1.13(4) . ?
C1 C2 1.377(4) . ?
C1 NA 1.360(3) . ?
C2 H2 1.03(4) . ?
C2 C3 1.393(5) . ?
C3 H3 1.11(4) . ?
C3 C4 1.380(5) . ?
C4 H4 1.07(5) . ?
C4 C5 1.412(4) . ?
C5 NA 1.359(4) . ?
C5 N2 1.347(4) . ?
C6 H6A 1.13(5) . ?
C6 H6B 1.09(5) . ?
C6 H6C 1.13(5) . ?
C6 N2 1.456(4) . ?
C7 H7A 1.13(6) . ?
C7 H7B 1.08(6) . ?
C7 H7C 1.01(5) . ?
C7 SiB 1.886(4) . ?
C8 H8A 1.07(4) . ?
C8 H8B 1.16(5) . ?
C8 H8C 1.04(4) . ?
C8 SiB 1.873(4) . ?
C11 H11 1.10(3) . ?
C11 C12 1.374(4) . ?
C11 NB 1.345(4) . ?
C12 H12 1.04(4) . ?
C12 C13 1.393(4) . ?
C13 H13 1.03(3) . ?
C13 C14 1.369(5) . ?
C14 H14 1.11(5) . ?
C14 C15 1.415(4) . ?
C15 NB 1.358(4) . ?
C15 N4 1.359(4) . ?
C16 H16A 1.07(5) . ?
C16 H16B 1.13(6) . ?
C16 H16C 1.10(4) . ?
C16 N4 1.457(4) . ?
C17 H17A 1.06(5) . ?
C17 H17B 1.10(5) . ?
C17 H17C 1.01(6) . ?
C17 SiC 1.863(3) . ?
C18 H18A 1.07(4) . ?
C18 H18B 1.18(5) . ?
C18 H18C 1.03(6) . ?
C18 SiC 1.879(3) . ?
C21 H21 1.05(4) . ?
C21 C22 1.378(4) . ?
C21 NC 1.356(4) . ?
C22 H22 1.05(4) . ?
C22 C23 1.400(4) . ?
C23 H23 1.14(5) . ?
C23 C24 1.373(5) . ?
C24 H24 1.06(4) . ?
C24 C25 1.417(4) . ?
C25 NC 1.365(3) . ?
C25 N6 1.347(4) . ?
C26 H26A 1.08(6) . ?
C26 H26B 1.19(5) . ?
C26 H26C 1.04(5) . ?
C26 N6 1.454(4) . ?
C27 H27A 1.00(6) . ?
C27 H27B 1.09(5) . ?
C27 H27C 1.15(5) . ?
C27 SiA 1.865(4) . ?
C28 H28A 1.10(6) . ?
C28 H28B 1.09(7) . ?
C28 H28C 1.13(6) . ?
C28 SiA 1.873(4) . ?
C51 C52 1.409(4) . ?
C51 C56 1.402(4) . ?
C51 B1 1.642(4) . ?
C52 H52 1.11(4) . ?
C52 C53 1.395(4) . ?
C53 C54 1.395(4) . ?
C53 C57 1.501(4) . ?
C54 H54 1.14(4) . ?
C54 C55 1.385(4) . ?
C55 C56 1.395(4) . ?
C55 C58 1.507(4) . ?
C56 H56 1.16(4) . ?
C57 F1 1.330(4) . ?
C57 F2 1.324(4) . ?
C57 F3 1.342(4) . ?
C58 F4 1.325(3) . ?
C58 F5 1.320(4) . ?
C58 F6 1.328(3) . ?
C61 C62 1.403(4) . ?
C61 C66 1.405(4) . ?
C61 B1 1.640(4) . ?
C62 H62 1.16(4) . ?
C62 C63 1.392(4) . ?
C63 C64 1.391(4) . ?
C63 C67 1.511(4) . ?
C64 H64 1.11(4) . ?
C64 C65 1.396(4) . ?
C65 C66 1.395(4) . ?
C65 C68 1.495(4) . ?
C66 H66 1.11(4) . ?
C67 F7 1.334(4) . ?
C67 F8 1.325(4) . ?
C67 F9 1.323(4) . ?
C68 F10 1.257(4) . ?
C68 F11 1.334(4) . ?
C68 F12 1.298(4) . ?
C71 C72 1.398(4) . ?
C71 C76 1.402(4) . ?
C71 B1 1.622(4) . ?
C72 H72 1.06(3) . ?
C72 C73 1.397(4) . ?
C73 C74 1.384(4) . ?
C73 C77 1.499(4) . ?
C74 H74 1.05(4) . ?
C74 C75 1.386(4) . ?
C75 C76 1.391(4) . ?
C75 C78 1.509(4) . ?
C76 H76 1.06(4) . ?
C77 F13 1.343(3) . ?
C77 F14 1.330(4) . ?
C77 F15 1.341(4) . ?
C78 F16 1.305(4) . ?
C78 F17 1.313(4) . ?
C78 F18 1.323(4) . ?
C81 C82 1.406(4) . ?
C81 C86 1.392(4) . ?
C81 B1 1.640(4) . ?
C82 H82 1.07(4) . ?
C82 C83 1.385(4) . ?
C83 C84 1.394(4) . ?
C83 C87 1.507(4) . ?
C84 H84 1.02(4) . ?
C84 C85 1.397(4) . ?
C85 C86 1.398(4) . ?
C85 C88 1.503(4) . ?
C86 H86 1.08(4) . ?
C87 F19 1.324(3) . ?
C87 F20 1.342(4) . ?
C87 F21 1.338(3) . ?
C88 F22 1.322(4) . ?
C88 F23 1.330(4) . ?
C88 F24 1.340(4) . ?
NA Ru 2.165(2) . ?
N2 SiB 1.784(3) . ?
NB Ru 2.247(2) . ?
N4 SiC 1.774(3) . ?
NC Ru 2.240(2) . ?
N6 SiA 1.775(3) . ?
SiB Ru 2.4098(8) . ?
SiC Ru 2.3939(8) . ?
SiC HB 1.90(5) . ?
SiA Ru 2.4563(8) . ?
SiA HA 1.72(6) . ?
Ru HA 1.58(6) . ?
Ru HB 1.47(4) . ?
