#------------------------------------------------------------------------------
#$Date: 2021-11-16 00:56:47 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129233.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_7129233
loop_
_publ_author_name
'Jambor, Roman'
'Aman, Michal'
'Dostál, Libor'
'R°užička, Aleš'
'Tydlitat, Jiri'
'Beckmann, Jens'
'Turek, Jan'
_publ_section_title
;
 Sn,P-coordinated Ru cation: A robust catalyst for aerobic oxidations of
 benzylamine and benzyl alcohol
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06173A
_journal_year                    2021
_chemical_formula_sum            'C56 H65 Cl2 N2 O2 P Ru Sn'
_chemical_formula_weight         1119.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-10-30 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.625(2)
_cell_angle_beta                 103.202(2)
_cell_angle_gamma                94.788(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5879(4)
_cell_length_b                   15.9384(7)
_cell_length_c                   17.1123(7)
_cell_measurement_reflns_used    74530
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2512.56(19)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11568
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²+1.8270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10146
_reflns_number_total             11568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06173a2.cif
_cod_data_source_block           rj170411Ru1
_cod_database_code               7129233
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.752
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sn1 Sn 0.76555(2) 0.70647(2) 0.19675(2) 0.01263(4) Uani 1 1 d . . . . .
H1B H 0.904(2) 0.2078(13) 0.0515(12) 0.003(5) Uiso 1 1 d . . . . .
H1A H 0.836(4) 0.190(3) -0.012(2) 0.092(14) Uiso 1 1 d . . . . .
Ru1 Ru 0.64689(2) 0.83464(2) 0.14050(2) 0.00994(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42854(5) 0.77473(3) 0.16782(3) 0.01923(9) Uani 1 1 d . . . . .
P1 P 0.69578(5) 0.88858(3) 0.27757(3) 0.01206(9) Uani 1 1 d . . . . .
O1 O 0.8453(2) 0.23611(13) 0.03005(15) 0.0507(5) Uani 1 1 d . . . . .
N1 N 1.03366(17) 0.74001(10) 0.21385(10) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.8416(2) 0.59183(11) 0.15223(11) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.8398(2) 0.05345(14) -0.05010(13) 0.0466(5) Uani 1 1 d . . . . .
H2B H 0.862(3) 0.010(2) -0.0707(18) 0.043(9) Uiso 1 1 d . . . . .
H2A H 0.911(4) 0.062(2) -0.001(2) 0.061(10) Uiso 1 1 d . . . . .
Cl2 Cl 1.05242(6) 0.11735(4) 0.12956(4) 0.03772(14) Uani 1 1 d . . . . .
N2 N 0.55056(17) 0.58083(10) 0.16686(9) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.9752(2) 0.59835(12) 0.13268(11) 0.0175(4) Uani 1 1 d . . . . .
C3 C 1.0289(2) 0.52562(14) 0.10405(13) 0.0240(4) Uani 1 1 d . . . . .
H3 H 1.120977 0.529802 0.091961 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8166(2) 0.44003(13) 0.11354(12) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.762323 0.385880 0.106548 0.028 Uiso 1 1 calc R U . . .
C4 C 0.9482(2) 0.44694(14) 0.09313(13) 0.0270(5) Uani 1 1 d . . . . .
H4 H 0.983422 0.397626 0.071563 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7631(2) 0.51225(12) 0.14436(11) 0.0175(4) Uani 1 1 d . . . . .
C7 C 1.0559(2) 0.68553(12) 0.14210(12) 0.0190(4) Uani 1 1 d . . . . .
H7A H 1.160072 0.680613 0.148630 0.023 Uiso 1 1 calc R U . . .
H7B H 1.021724 0.712123 0.092739 0.023 Uiso 1 1 calc R U . . .
C9 C 1.1166(2) 0.71176(14) 0.28828(12) 0.0247(4) Uani 1 1 d . . . . .
H9A H 1.088561 0.651087 0.287639 0.037 Uiso 1 1 calc R U . . .
H9B H 1.096427 0.744230 0.335875 0.037 Uiso 1 1 calc R U . . .
H9C H 1.219926 0.721234 0.290646 0.037 Uiso 1 1 calc R U . . .
C8 C 1.0892(2) 0.82903(12) 0.21240(13) 0.0229(4) Uani 1 1 d . . . . .
H8A H 1.189446 0.831543 0.207832 0.034 Uiso 1 1 calc R U . . .
H8B H 1.084567 0.863991 0.262564 0.034 Uiso 1 1 calc R U . . .
H8C H 1.030366 0.850559 0.165863 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6278(2) 0.50498(12) 0.17424(12) 0.0195(4) Uani 1 1 d . . . . .
H10A H 0.563220 0.454666 0.142958 0.023 Uiso 1 1 calc R U . . .
H10B H 0.652704 0.495887 0.231818 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4716(2) 0.57888(13) 0.08174(11) 0.0205(4) Uani 1 1 d . . . . .
H11A H 0.539639 0.576682 0.046843 0.031 Uiso 1 1 calc R U . . .
H11B H 0.422495 0.630174 0.076269 0.031 Uiso 1 1 calc R U . . .
H11C H 0.400195 0.528501 0.065573 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4490(2) 0.57994(13) 0.21957(12) 0.0220(4) Uani 1 1 d . . . . .
H12A H 0.393465 0.628666 0.213421 0.033 Uiso 1 1 calc R U . . .
H12B H 0.502787 0.583426 0.276130 0.033 Uiso 1 1 calc R U . . .
H12C H 0.383191 0.527130 0.204290 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7691(2) 0.69559(12) 0.32186(11) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.6900(2) 0.74454(12) 0.36843(11) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.6369(2) 0.82380(12) 0.35010(11) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.5144(3) 0.82434(15) 0.46051(14) 0.0349(6) Uani 1 1 d . . . . .
H17 H 0.449575 0.849200 0.488348 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5491(2) 0.86025(14) 0.39495(13) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.510883 0.911148 0.381128 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6620(2) 0.71299(13) 0.43932(12) 0.0227(4) Uani 1 1 d . . . . .
C18 C 0.5737(3) 0.75424(15) 0.48373(13) 0.0325(5) Uani 1 1 d . . . . .
H18 H 0.555699 0.732556 0.530365 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7240(2) 0.64011(14) 0.46541(12) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.708429 0.621059 0.513658 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8050(2) 0.59722(13) 0.42260(12) 0.0252(4) Uani 1 1 d . . . . .
H21 H 0.848357 0.549557 0.441501 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8241(2) 0.62422(12) 0.34970(12) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.876681 0.592119 0.318585 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6386(2) 0.79978(11) 0.00508(10) 0.0140(4) Uani 1 1 d . . . . .
C24 C 0.7750(2) 0.84376(12) 0.04822(11) 0.0147(4) Uani 1 1 d . . . . .
H24 H 0.855(2) 0.8199(14) 0.0440(13) 0.018(5) Uiso 1 1 d . . . . .
C25 C 0.7851(2) 0.92548(12) 0.09275(11) 0.0141(3) Uani 1 1 d . . . . .
H255 H 0.874(2) 0.9540(14) 0.1173(13) 0.016(5) Uiso 1 1 d . . . . .
C26 C 0.6598(2) 0.96702(11) 0.09459(11) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.5252(2) 0.92052(12) 0.05906(11) 0.0161(4) Uani 1 1 d . . . . .
H27 H 0.436(2) 0.9429(13) 0.0628(12) 0.016(5) Uiso 1 1 d . . . . .
C28 C 0.5160(2) 0.83748(12) 0.01589(11) 0.0153(4) Uani 1 1 d . . . . .
H28 H 0.425(2) 0.8073(14) -0.0047(13) 0.019(6) Uiso 1 1 d . . . . .
C29 C 0.6188(2) 0.71953(12) -0.05516(11) 0.0173(4) Uani 1 1 d . . . . .
H29 H 0.537671 0.680572 -0.046987 0.021 Uiso 1 1 calc R U . . .
C30 C 0.7507(2) 0.67167(13) -0.04800(13) 0.0242(4) Uani 1 1 d . . . . .
H30A H 0.729523 0.621585 -0.089568 0.036 Uiso 1 1 calc R U . . .
H30B H 0.775918 0.653620 0.005819 0.036 Uiso 1 1 calc R U . . .
H30C H 0.831734 0.708920 -0.055628 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5750(3) 0.74484(14) -0.14029(12) 0.0294(5) Uani 1 1 d . . . . .
H31A H 0.558905 0.693977 -0.180708 0.044 Uiso 1 1 calc R U . . .
H31B H 0.651919 0.784623 -0.148827 0.044 Uiso 1 1 calc R U . . .
H31C H 0.485969 0.772109 -0.145805 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6718(2) 1.05838(12) 0.13101(12) 0.0194(4) Uani 1 1 d . . . . .
H32A H 0.709560 1.094798 0.096410 0.029 Uiso 1 1 calc R U . . .
H32B H 0.737374 1.066911 0.185070 0.029 Uiso 1 1 calc R U . . .
H32C H 0.576399 1.073102 0.135332 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8826(2) 0.92844(12) 0.33179(11) 0.0157(4) Uani 1 1 d . . . . .
C34 C 0.9549(2) 0.99321(12) 0.30282(12) 0.0196(4) Uani 1 1 d . . . . .
H34 H 0.907728 1.014634 0.255370 0.024 Uiso 1 1 calc R U . . .
C35 C 1.0948(2) 1.02674(13) 0.34245(13) 0.0247(4) Uani 1 1 d . . . . .
H35 H 1.141403 1.072176 0.323107 0.030 Uiso 1 1 calc R U . . .
C36 C 1.1667(2) 0.99419(15) 0.41007(14) 0.0322(5) Uani 1 1 d . . . . .
H36 H 1.263202 1.016296 0.436522 0.039 Uiso 1 1 calc R U . . .
C37 C 1.0970(2) 0.92936(15) 0.43873(13) 0.0315(5) Uani 1 1 d . . . . .
H37 H 1.146436 0.906451 0.484746 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9550(2) 0.89722(13) 0.40086(12) 0.0229(4) Uani 1 1 d . . . . .
H38 H 0.907311 0.853827 0.422175 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6021(2) 0.98356(12) 0.28942(11) 0.0145(4) Uani 1 1 d . . . . .
C40 C 0.4612(2) 0.98326(12) 0.24326(11) 0.0182(4) Uani 1 1 d . . . . .
H40 H 0.415676 0.934082 0.206630 0.022 Uiso 1 1 calc R U . . .
C41 C 0.3874(2) 1.05357(13) 0.25028(12) 0.0225(4) Uani 1 1 d . . . . .
H41 H 0.291586 1.052367 0.218844 0.027 Uiso 1 1 calc R U . . .
C42 C 0.4533(2) 1.12589(13) 0.30325(12) 0.0238(4) Uani 1 1 d . . . . .
H42 H 0.402729 1.174286 0.308067 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5926(2) 1.12735(13) 0.34902(12) 0.0232(4) Uani 1 1 d . . . . .
H43 H 0.638104 1.177055 0.384905 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6664(2) 1.05656(12) 0.34277(11) 0.0188(4) Uani 1 1 d . . . . .
H44 H 0.761507 1.057808 0.375118 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0991(3) 0.71116(19) 0.55888(19) 0.0529(8) Uani 1 1 d . . . . .
H45 H 1.073209 0.708004 0.501529 0.064 Uiso 1 1 calc R U . . .
C46 C 1.0390(3) 0.76595(17) 0.60584(18) 0.0457(7) Uani 1 1 d . . . . .
H46 H 0.971217 0.800724 0.580713 0.055 Uiso 1 1 calc R U . . .
C47 C 1.0755(3) 0.77129(16) 0.68867(18) 0.0431(6) Uani 1 1 d . . . . .
H47 H 1.032988 0.809379 0.720731 0.052 Uiso 1 1 calc R U . . .
C48 C 1.1742(3) 0.72108(19) 0.7251(2) 0.0531(8) Uani 1 1 d . . . . .
H48 H 1.200185 0.724739 0.782463 0.064 Uiso 1 1 calc R U . . .
C49 C 1.2353(3) 0.66553(19) 0.6785(3) 0.0622(9) Uani 1 1 d . . . . .
H49 H 1.303206 0.630890 0.703827 0.075 Uiso 1 1 calc R U . . .
C50 C 1.1980(3) 0.66025(18) 0.5956(2) 0.0605(9) Uani 1 1 d . . . . .
H50 H 1.239861 0.621864 0.563364 0.073 Uiso 1 1 calc R U . . .
C51 C 0.3499(3) 0.52256(17) 0.40395(15) 0.0409(6) Uani 1 1 d . . . . .
H51 H 0.392897 0.573051 0.439345 0.049 Uiso 1 1 calc R U . . .
C52 C 0.4348(3) 0.46235(17) 0.38335(15) 0.0393(6) Uani 1 1 d . . . . .
H52 H 0.536166 0.471231 0.404897 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3737(3) 0.38943(18) 0.33179(15) 0.0446(7) Uani 1 1 d . . . . .
H53 H 0.432536 0.347616 0.318318 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2274(4) 0.3771(2) 0.29975(17) 0.0575(8) Uani 1 1 d . . . . .
H54 H 0.184949 0.327361 0.263090 0.069 Uiso 1 1 calc R U . . .
C55 C 0.1424(3) 0.4370(2) 0.3209(2) 0.0615(9) Uani 1 1 d . . . . .
H55 H 0.041088 0.428127 0.299153 0.074 Uiso 1 1 calc R U . . .
C56 C 0.2030(3) 0.50985(19) 0.37343(18) 0.0502(7) Uani 1 1 d . . . . .
H56 H 0.143836 0.550810 0.388357 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 C13 104.84(7) . . ?
C1 Sn1 N1 73.47(6) . . ?
C13 Sn1 N1 97.67(6) . . ?
C1 Sn1 Ru1 138.76(5) . . ?
C13 Sn1 Ru1 115.75(5) . . ?
N1 Sn1 Ru1 106.59(4) . . ?
C24 Ru1 C28 65.67(7) . . ?
C24 Ru1 C25 37.09(7) . . ?
C28 Ru1 C25 77.60(7) . . ?
C24 Ru1 C27 77.57(7) . . ?
C28 Ru1 C27 37.00(7) . . ?
C25 Ru1 C27 65.07(7) . . ?
C24 Ru1 C23 36.70(7) . . ?
C28 Ru1 C23 36.09(7) . . ?
C25 Ru1 C23 66.13(6) . . ?
C27 Ru1 C23 65.66(7) . . ?
C24 Ru1 P1 132.11(5) . . ?
C28 Ru1 P1 147.49(5) . . ?
C25 Ru1 P1 102.64(5) . . ?
C27 Ru1 P1 113.04(5) . . ?
C23 Ru1 P1 168.45(5) . . ?
C24 Ru1 C26 65.61(7) . . ?
C28 Ru1 C26 65.01(7) . . ?
C25 Ru1 C26 36.24(7) . . ?
C27 Ru1 C26 35.37(7) . . ?
C23 Ru1 C26 76.86(6) . . ?
P1 Ru1 C26 95.66(5) . . ?
C24 Ru1 Cl1 145.73(5) . . ?
C28 Ru1 Cl1 85.98(5) . . ?
C25 Ru1 Cl1 156.19(5) . . ?
C27 Ru1 Cl1 91.47(5) . . ?
C23 Ru1 Cl1 109.23(5) . . ?
P1 Ru1 Cl1 82.110(17) . . ?
C26 Ru1 Cl1 120.63(5) . . ?
C24 Ru1 Sn1 94.70(5) . . ?
C28 Ru1 Sn1 126.99(5) . . ?
C25 Ru1 Sn1 116.49(5) . . ?
C27 Ru1 Sn1 163.97(5) . . ?
C23 Ru1 Sn1 99.75(5) . . ?
P1 Ru1 Sn1 82.609(13) . . ?
C26 Ru1 Sn1 151.78(5) . . ?
Cl1 Ru1 Sn1 87.163(13) . . ?
C39 P1 C33 102.05(8) . . ?
C39 P1 C15 102.23(8) . . ?
C33 P1 C15 101.82(9) . . ?
C39 P1 Ru1 108.96(6) . . ?
C33 P1 Ru1 119.11(6) . . ?
C15 P1 Ru1 120.07(6) . . ?
H1B O1 H1A 79(3) . . ?
C8 N1 C9 108.15(15) . . ?
C8 N1 C7 109.28(15) . . ?
C9 N1 C7 108.90(15) . . ?
C8 N1 Sn1 117.52(12) . . ?
C9 N1 Sn1 111.60(12) . . ?
C7 N1 Sn1 100.96(11) . . ?
C2 C1 C6 120.03(17) . . ?
C2 C1 Sn1 118.00(13) . . ?
C6 C1 Sn1 121.96(14) . . ?
H2B O2 H2A 99(3) . . ?
C12 N2 C10 108.47(15) . . ?
C12 N2 C11 110.13(15) . . ?
C10 N2 C11 109.25(15) . . ?
C3 C2 C1 119.91(18) . . ?
C3 C2 C7 121.94(18) . . ?
C1 C2 C7 118.14(17) . . ?
C4 C3 C2 120.00(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C5 C6 120.31(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 120.25(19) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C6 C1 119.42(19) . . ?
C5 C6 C10 120.95(18) . . ?
C1 C6 C10 119.50(17) . . ?
N1 C7 C2 110.54(16) . . ?
N1 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C10 C6 112.81(15) . . ?
N2 C10 H10A 109.0 . . ?
C6 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C6 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C13 C14 119.20(17) . . ?
C22 C13 Sn1 115.29(14) . . ?
C14 C13 Sn1 123.76(13) . . ?
C13 C14 C19 117.82(17) . . ?
C13 C14 C15 125.03(17) . . ?
C19 C14 C15 117.15(18) . . ?
C16 C15 C14 119.24(17) . . ?
C16 C15 P1 116.12(15) . . ?
C14 C15 P1 124.22(14) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C15 C16 C17 122.1(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C19 C20 119.59(19) . . ?
C18 C19 C14 120.52(19) . . ?
C20 C19 C14 119.89(19) . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C21 C20 C19 121.11(19) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.22(19) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C13 C22 C21 122.46(19) . . ?
C13 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C28 C23 C24 116.72(16) . . ?
C28 C23 C29 118.72(16) . . ?
C24 C23 C29 124.41(17) . . ?
C28 C23 Ru1 68.84(10) . . ?
C24 C23 Ru1 68.58(10) . . ?
C29 C23 Ru1 137.42(13) . . ?
C25 C24 C23 120.97(17) . . ?
C25 C24 Ru1 71.76(10) . . ?
C23 C24 Ru1 74.72(11) . . ?
C25 C24 H24 120.4(14) . . ?
C23 C24 H24 118.5(14) . . ?
Ru1 C24 H24 129.2(14) . . ?
C24 C25 C26 121.07(17) . . ?
C24 C25 Ru1 71.15(10) . . ?
C26 C25 Ru1 76.07(11) . . ?
C24 C25 H255 119.3(14) . . ?
C26 C25 H255 119.4(13) . . ?
Ru1 C25 H255 129.5(13) . . ?
C27 C26 C25 117.76(17) . . ?
C27 C26 C32 121.16(17) . . ?
C25 C26 C32 121.04(17) . . ?
C27 C26 Ru1 69.55(10) . . ?
C25 C26 Ru1 67.69(10) . . ?
C32 C26 Ru1 136.50(13) . . ?
C26 C27 C28 120.41(17) . . ?
C26 C27 Ru1 75.08(10) . . ?
C28 C27 Ru1 69.74(10) . . ?
C26 C27 H27 121.9(13) . . ?
C28 C27 H27 117.7(13) . . ?
Ru1 C27 H27 127.1(13) . . ?
C23 C28 C27 122.30(17) . . ?
C23 C28 Ru1 75.07(10) . . ?
C27 C28 Ru1 73.26(10) . . ?
C23 C28 H28 119.7(14) . . ?
C27 C28 H28 118.0(14) . . ?
Ru1 C28 H28 123.2(13) . . ?
C23 C29 C30 114.72(16) . . ?
C23 C29 C31 107.48(16) . . ?
C30 C29 C31 109.83(17) . . ?
C23 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C31 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.42(18) . . ?
C38 C33 P1 123.01(15) . . ?
C34 C33 P1 118.57(14) . . ?
C35 C34 C33 120.86(19) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 118.39(17) . . ?
C44 C39 P1 122.43(14) . . ?
C40 C39 P1 119.19(14) . . ?
C41 C40 C39 120.89(18) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.99(19) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.84(19) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.29(19) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.60(19) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C46 C45 C50 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C50 C45 H45 120.2 . . ?
C45 C46 C47 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
C56 C51 C52 120.1(3) . . ?
C56 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 119.3(3) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
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
Sn1 C1 2.1459(18) . ?
Sn1 C13 2.1606(18) . ?
Sn1 N1 2.5239(16) . ?
Sn1 Ru1 2.5953(2) . ?
Ru1 C24 2.2209(18) . ?
Ru1 C28 2.2213(18) . ?
Ru1 C25 2.2289(18) . ?
Ru1 C27 2.2674(18) . ?
Ru1 C23 2.3014(17) . ?
Ru1 P1 2.3293(5) . ?
Ru1 C26 2.3383(18) . ?
Ru1 Cl1 2.3936(5) . ?
P1 C39 1.8381(19) . ?
P1 C33 1.8404(19) . ?
P1 C15 1.8557(19) . ?
O1 H1B 0.80(2) . ?
O1 H1A 0.95(4) . ?
N1 C8 1.478(2) . ?
N1 C9 1.479(2) . ?
N1 C7 1.487(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.396(3) . ?
O2 H2B 0.81(3) . ?
O2 H2A 0.94(3) . ?
N2 C12 1.471(2) . ?
N2 C10 1.473(2) . ?
N2 C11 1.476(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.506(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C5 C4 1.384(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C6 C10 1.499(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C22 1.382(3) . ?
C13 C14 1.432(3) . ?
C14 C19 1.436(3) . ?
C14 C15 1.442(3) . ?
C15 C16 1.382(3) . ?
C17 C18 1.355(3) . ?
C17 C16 1.408(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C19 C18 1.414(3) . ?
C19 C20 1.420(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.357(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.403(3) . ?
C23 C24 1.426(3) . ?
C23 C29 1.517(2) . ?
C24 C25 1.415(3) . ?
C24 H24 0.90(2) . ?
C25 C26 1.424(3) . ?
C25 H255 0.92(2) . ?
C26 C27 1.401(3) . ?
C26 C32 1.501(3) . ?
C27 C28 1.425(3) . ?
C27 H27 0.97(2) . ?
C28 H28 0.93(2) . ?
C29 C30 1.519(3) . ?
C29 C31 1.532(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.395(3) . ?
C33 C34 1.396(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.395(3) . ?
C39 C40 1.400(3) . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.369(4) . ?
C45 C50 1.388(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.375(4) . ?
C51 C52 1.375(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1B Cl2 0.80(2) 2.41(2) 3.202(2) 171(2) . yes
O1 H1A O2 0.95(4) 2.20(4) 3.063(3) 149(3) . yes
O2 H2B Cl2 0.81(3) 2.45(3) 3.253(2) 176(3) 2_755 yes
O2 H2A Cl2 0.94(3) 2.36(3) 3.273(2) 163(3) . yes
