#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007076.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_7007076
loop_
_publ_author_name
'Gädt, Torben'
'Eichele, Klaus'
'Wesemann, Lars'
_publ_section_title
;
 Bonding modes of stanna-closo-dodecaborate: eta1(Sn) to eta3(BH)
 rearrangement reactions in zwitterionic stanna-closo-dodecaborate
 ruthenium complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2706
_journal_page_last               2713
_journal_paper_doi               10.1039/b517138e
_journal_year                    2006
_chemical_formula_moiety         'C45 H56 B11 N2 P3 Ru Sn, 4(C2 H3 N)'
_chemical_formula_sum            'C53 H68 B11 N6 P3 Ru Sn'
_chemical_formula_weight         1220.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.172(5)
_cell_length_b                   17.293(9)
_cell_length_c                   17.706(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.73
_cell_measurement_theta_min      4.92
_cell_volume                     5918(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20111
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+1.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                6215
_reflns_number_total             6805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517138e.txt
_cod_data_source_block           torben4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7007076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4625(3) 0.8488(3) 0.3327(3) 0.0290(11) Uani 1 1 d . . .
C2 C 0.5288(4) 0.8873(4) 0.3818(4) 0.0466(17) Uani 1 1 d . . .
H2A H 0.5663 0.8548 0.3842 0.070 Uiso 1 1 calc R . .
H2B H 0.5324 0.8965 0.4369 0.070 Uiso 1 1 calc R . .
H2C H 0.5310 0.9357 0.3564 0.070 Uiso 1 1 calc R . .
C3 C 0.2753(4) 0.9625(4) 0.2557(4) 0.0389(14) Uani 1 1 d . . .
C4 C 0.2609(6) 1.0392(5) 0.2760(5) 0.078(3) Uani 1 1 d . . .
H4A H 0.2932 1.0522 0.3310 0.117 Uiso 1 1 calc R . .
H4B H 0.2147 1.0411 0.2732 0.117 Uiso 1 1 calc R . .
H4C H 0.2653 1.0755 0.2374 0.117 Uiso 1 1 calc R . .
C5 C 0.2609(3) 0.6308(3) 0.0907(3) 0.0274(11) Uani 1 1 d . . .
H5A H 0.2438 0.6499 0.0343 0.033 Uiso 1 1 calc R . .
H5B H 0.2725 0.5767 0.0897 0.033 Uiso 1 1 calc R . .
C6 C 0.1567(3) 0.7105(3) 0.0863(3) 0.0320(12) Uani 1 1 d . . .
H6A H 0.1299 0.7207 0.1184 0.038 Uiso 1 1 calc R . .
H6B H 0.1244 0.7004 0.0297 0.038 Uiso 1 1 calc R . .
C7 C 0.2297(3) 0.6326(3) 0.2166(3) 0.0302(12) Uani 1 1 d . . .
H7A H 0.2655 0.5933 0.2355 0.036 Uiso 1 1 calc R . .
H7B H 0.1926 0.6155 0.2315 0.036 Uiso 1 1 calc R . .
C8 C 0.2010(3) 0.6369(3) 0.1211(3) 0.0311(12) Uani 1 1 d . . .
C9 C 0.1544(4) 0.5662(4) 0.0854(4) 0.0436(16) Uani 1 1 d . . .
H9A H 0.1133 0.5711 0.0952 0.065 Uiso 1 1 calc R . .
H9B H 0.1788 0.5202 0.1117 0.065 Uiso 1 1 calc R . .
H9C H 0.1421 0.5632 0.0269 0.065 Uiso 1 1 calc R . .
C10 C 0.3921(3) 0.6122(3) 0.2324(3) 0.0293(11) Uani 1 1 d . . .
C11 C 0.4323(3) 0.6342(3) 0.3126(3) 0.0267(11) Uani 1 1 d . . .
H11 H 0.4341 0.6860 0.3277 0.032 Uiso 1 1 calc R . .
C12 C 0.4707(3) 0.5788(4) 0.3715(3) 0.0334(12) Uani 1 1 d . . .
H12 H 0.4967 0.5936 0.4260 0.040 Uiso 1 1 calc R . .
C13 C 0.4698(4) 0.5042(4) 0.3492(4) 0.0457(17) Uani 1 1 d . . .
H13 H 0.4960 0.4678 0.3880 0.055 Uiso 1 1 calc R . .
C14 C 0.4300(5) 0.4818(4) 0.2687(5) 0.064(3) Uani 1 1 d . . .
H14 H 0.4289 0.4301 0.2536 0.076 Uiso 1 1 calc R . .
C15 C 0.3919(5) 0.5359(4) 0.2109(4) 0.054(2) Uani 1 1 d . . .
H15 H 0.3658 0.5205 0.1566 0.065 Uiso 1 1 calc R . .
C16 C 0.3913(3) 0.6825(3) 0.0912(3) 0.0264(11) Uani 1 1 d . . .
C17 C 0.3710(3) 0.6437(4) 0.0155(4) 0.0369(13) Uani 1 1 d . . .
H17 H 0.3286 0.6183 -0.0066 0.044 Uiso 1 1 calc R . .
C18 C 0.4134(4) 0.6429(4) -0.0267(4) 0.0458(17) Uani 1 1 d . . .
H18 H 0.3992 0.6171 -0.0770 0.055 Uiso 1 1 calc R . .
C19 C 0.4766(4) 0.6801(4) 0.0053(4) 0.0436(16) Uani 1 1 d . . .
H19 H 0.5047 0.6794 -0.0236 0.052 Uiso 1 1 calc R . .
C20 C 0.4983(3) 0.7184(4) 0.0803(4) 0.0396(14) Uani 1 1 d . . .
H20 H 0.5410 0.7431 0.1023 0.048 Uiso 1 1 calc R . .
C21 C 0.4552(3) 0.7196(3) 0.1227(4) 0.0327(12) Uani 1 1 d . . .
H21 H 0.4695 0.7457 0.1728 0.039 Uiso 1 1 calc R . .
C22 C 0.1973(3) 0.7989(3) -0.0208(3) 0.0301(12) Uani 1 1 d . . .
C23 C 0.2510(3) 0.7888(3) -0.0454(3) 0.0305(12) Uani 1 1 d . . .
H23 H 0.2957 0.7816 -0.0056 0.037 Uiso 1 1 calc R . .
C24 C 0.2393(4) 0.7893(3) -0.1284(4) 0.0376(14) Uani 1 1 d . . .
H24 H 0.2758 0.7818 -0.1440 0.045 Uiso 1 1 calc R . .
C25 C 0.1724(4) 0.8009(4) -0.1882(4) 0.0475(18) Uani 1 1 d . . .
H25 H 0.1643 0.8017 -0.2439 0.057 Uiso 1 1 calc R . .
C26 C 0.1190(4) 0.8112(4) -0.1650(4) 0.053(2) Uani 1 1 d . . .
H26 H 0.0745 0.8186 -0.2053 0.064 Uiso 1 1 calc R . .
C27 C 0.1302(4) 0.8107(4) -0.0825(4) 0.0421(15) Uani 1 1 d . . .
H27 H 0.0933 0.8183 -0.0675 0.050 Uiso 1 1 calc R . .
C28 C 0.1538(3) 0.8801(3) 0.0868(3) 0.0309(12) Uani 1 1 d . . .
C29 C 0.1070(3) 0.8806(4) 0.1231(4) 0.0393(14) Uani 1 1 d . . .
H29 H 0.0978 0.8350 0.1444 0.047 Uiso 1 1 calc R . .
C30 C 0.0732(4) 0.9493(5) 0.1282(5) 0.0522(18) Uani 1 1 d . . .
H30 H 0.0420 0.9491 0.1530 0.063 Uiso 1 1 calc R . .
C31 C 0.0865(4) 1.0153(4) 0.0965(5) 0.0510(17) Uani 1 1 d . . .
H31 H 0.0639 1.0607 0.0990 0.061 Uiso 1 1 calc R . .
C32 C 0.1335(4) 1.0163(4) 0.0606(4) 0.0450(16) Uani 1 1 d . . .
H32 H 0.1425 1.0626 0.0400 0.054 Uiso 1 1 calc R . .
C33 C 0.1672(3) 0.9497(4) 0.0547(4) 0.0371(13) Uani 1 1 d . . .
H33 H 0.1983 0.9508 0.0298 0.044 Uiso 1 1 calc R . .
C34 C 0.1937(3) 0.7636(4) 0.2933(4) 0.0336(12) Uani 1 1 d . . .
C35 C 0.2081(3) 0.8308(4) 0.3407(4) 0.0378(14) Uani 1 1 d . . .
H35 H 0.2522 0.8522 0.3604 0.045 Uiso 1 1 calc R . .
C36 C 0.1574(5) 0.8659(5) 0.3588(5) 0.059(2) Uani 1 1 d . . .
H36 H 0.1676 0.9108 0.3904 0.071 Uiso 1 1 calc R . .
C37 C 0.0909(4) 0.8345(6) 0.3303(6) 0.065(2) Uani 1 1 d . . .
H37 H 0.0569 0.8587 0.3424 0.078 Uiso 1 1 calc R . .
C38 C 0.0760(4) 0.7677(6) 0.2840(5) 0.060(2) Uani 1 1 d . . .
H38 H 0.0318 0.7465 0.2642 0.072 Uiso 1 1 calc R . .
C39 C 0.1283(3) 0.7317(4) 0.2672(4) 0.0422(15) Uani 1 1 d . . .
H39 H 0.1188 0.6854 0.2379 0.051 Uiso 1 1 calc R . .
C40 C 0.3195(3) 0.6877(3) 0.3773(3) 0.0289(11) Uani 1 1 d . . .
C41 C 0.3102(4) 0.6151(4) 0.4041(4) 0.0431(15) Uani 1 1 d . . .
H41 H 0.2761 0.5823 0.3687 0.052 Uiso 1 1 calc R . .
C42 C 0.3518(4) 0.5913(4) 0.4841(4) 0.0515(19) Uani 1 1 d . . .
H42 H 0.3465 0.5418 0.5013 0.062 Uiso 1 1 calc R . .
C43 C 0.4012(4) 0.6409(4) 0.5391(4) 0.0497(18) Uani 1 1 d . . .
H43 H 0.4281 0.6249 0.5929 0.060 Uiso 1 1 calc R . .
C44 C 0.4100(3) 0.7134(4) 0.5132(4) 0.0392(14) Uani 1 1 d . . .
H44 H 0.4429 0.7468 0.5494 0.047 Uiso 1 1 calc R . .
C45 C 0.3691(3) 0.7370(3) 0.4318(3) 0.0288(11) Uani 1 1 d . . .
H45 H 0.3753 0.7860 0.4142 0.035 Uiso 1 1 calc R . .
C46 C 0.1917(6) 0.5836(6) -0.1823(7) 0.074(3) Uani 1 1 d . . .
C47 C 0.1814(7) 0.6073(6) -0.2672(6) 0.086(3) Uani 1 1 d . . .
H47A H 0.1551 0.5684 -0.3060 0.129 Uiso 1 1 calc R . .
H47B H 0.2256 0.6132 -0.2697 0.129 Uiso 1 1 calc R . .
H47C H 0.1569 0.6555 -0.2808 0.129 Uiso 1 1 calc R . .
C48 C 0.4062(8) 0.7765(9) -0.1932(9) 0.098(4) Uiso 1 1 d . . .
C49 C 0.4456(10) 0.8408(10) -0.1560(12) 0.142(6) Uiso 1 1 d . . .
H49A H 0.4843 0.8254 -0.1066 0.212 Uiso 1 1 calc R . .
H49B H 0.4178 0.8772 -0.1421 0.212 Uiso 1 1 calc R . .
H49C H 0.4622 0.8645 -0.1935 0.212 Uiso 1 1 calc R . .
C50 C 0.1943(12) 1.4091(11) 0.0141(15) 0.152(7) Uiso 1 1 d . . .
C51 C 0.1216(13) 1.3970(13) -0.0612(17) 0.189(10) Uiso 1 1 d . . .
H51A H 0.1055 1.3454 -0.0598 0.284 Uiso 1 1 calc R . .
H51B H 0.1264 1.4049 -0.1123 0.284 Uiso 1 1 calc R . .
H51C H 0.0889 1.4334 -0.0572 0.284 Uiso 1 1 calc R . .
C52 C 0.2169(6) 1.2248(6) 0.0901(7) 0.078(3) Uani 1 1 d . . .
C53 C 0.2760(6) 1.2389(7) 0.0745(9) 0.091(3) Uani 1 1 d . . .
H53A H 0.2635 1.2381 0.0159 0.137 Uiso 1 1 calc R . .
H53B H 0.3100 1.1996 0.1007 0.137 Uiso 1 1 calc R . .
H53C H 0.2949 1.2886 0.0963 0.137 Uiso 1 1 calc R . .
B1 B 0.4376(3) 1.0001(4) 0.1899(4) 0.0284(12) Uani 1 1 d . . .
H1 H 0.4485 1.0011 0.2562 0.034 Uiso 1 1 calc R . .
B2 B 0.3520(3) 1.0308(4) 0.1080(4) 0.0293(13) Uani 1 1 d . . .
H2 H 0.3090 1.0513 0.1224 0.035 Uiso 1 1 calc R . .
B3 B 0.3393(3) 0.9782(4) 0.0096(4) 0.0294(13) Uani 1 1 d . . .
H3 H 0.2878 0.9659 -0.0391 0.035 Uiso 1 1 calc R . .
B4 B 0.4169(3) 0.9137(4) 0.0320(4) 0.0279(12) Uani 1 1 d . . .
H4 H 0.4149 0.8599 -0.0019 0.034 Uiso 1 1 calc R . .
B5 B 0.4770(3) 0.9273(4) 0.1433(4) 0.0314(13) Uani 1 1 d . . .
H5 H 0.5130 0.8821 0.1801 0.038 Uiso 1 1 calc R . .
B6 B 0.5018(3) 1.0257(4) 0.1556(4) 0.0318(13) Uani 1 1 d . . .
H6 H 0.5536 1.0419 0.2013 0.038 Uiso 1 1 calc R . .
B7 B 0.4292(4) 1.0857(4) 0.1349(4) 0.0301(13) Uani 1 1 d . . .
H7 H 0.4342 1.1412 0.1671 0.036 Uiso 1 1 calc R . .
B8 B 0.3709(4) 1.0737(4) 0.0293(4) 0.0302(13) Uani 1 1 d . . .
H8 H 0.3380 1.1214 -0.0068 0.036 Uiso 1 1 calc R . .
B9 B 0.4090(3) 1.0045(4) -0.0156(4) 0.0305(13) Uani 1 1 d . . .
H9 H 0.4005 1.0071 -0.0811 0.037 Uiso 1 1 calc R . .
B10 B 0.4895(3) 0.9759(4) 0.0619(4) 0.0315(13) Uani 1 1 d . . .
H10 H 0.5333 0.9602 0.0467 0.038 Uiso 1 1 calc R . .
B11 B 0.4626(3) 1.0726(4) 0.0582(4) 0.0299(13) Uani 1 1 d . . .
H11A H 0.4889 1.1195 0.0404 0.036 Uiso 1 1 calc R . .
N1 N 0.4117(2) 0.8195(3) 0.2930(3) 0.0260(9) Uani 1 1 d . . .
N2 N 0.2878(2) 0.9027(3) 0.2390(3) 0.0258(9) Uani 1 1 d . . .
N3 N 0.1966(6) 0.5661(7) -0.1200(6) 0.100(3) Uani 1 1 d . . .
N4 N 0.3824(10) 0.7236(11) -0.2198(11) 0.170(6) Uiso 1 1 d . . .
N5 N 0.2500(11) 1.4207(11) 0.0764(13) 0.182(7) Uiso 1 1 d . . .
N6 N 0.1680(8) 1.2176(8) 0.1037(12) 0.163(7) Uani 1 1 d . . .
P1 P 0.34064(7) 0.68397(8) 0.15334(8) 0.0228(3) Uani 1 1 d . . .
P2 P 0.20718(7) 0.79716(8) 0.08763(8) 0.0247(3) Uani 1 1 d . . .
P3 P 0.26523(7) 0.72164(8) 0.27222(8) 0.0242(3) Uani 1 1 d . . .
Ru1 Ru 0.312608(18) 0.79882(2) 0.197922(19) 0.01933(9) Uani 1 1 d . . .
Sn1 Sn 0.363354(17) 0.896722(19) 0.121241(18) 0.02353(9) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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
N1 C1 C2 178.1(6) . . ?
N2 C3 C4 178.3(9) . . ?
C8 C5 P1 115.5(4) . . ?
C8 C6 P2 114.2(4) . . ?
C8 C7 P3 116.2(4) . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 C6 107.8(5) . . ?
C7 C8 C6 112.2(5) . . ?
C9 C8 C5 106.2(5) . . ?
C7 C8 C5 111.2(5) . . ?
C6 C8 C5 111.1(5) . . ?
C15 C10 C11 118.9(5) . . ?
C15 C10 P1 119.9(4) . . ?
C11 C10 P1 121.2(4) . . ?
C10 C11 C12 120.2(5) . . ?
C13 C12 C11 120.0(5) . . ?
C12 C13 C14 120.1(6) . . ?
C15 C14 C13 120.0(6) . . ?
C10 C15 C14 120.7(6) . . ?
C21 C16 C17 118.2(6) . . ?
C21 C16 P1 117.8(4) . . ?
C17 C16 P1 123.9(5) . . ?
C18 C17 C16 120.6(6) . . ?
C19 C18 C17 120.5(6) . . ?
C18 C19 C20 120.1(6) . . ?
C19 C20 C21 119.3(6) . . ?
C16 C21 C20 121.2(6) . . ?
C23 C22 C27 118.2(6) . . ?
C23 C22 P2 124.5(4) . . ?
C27 C22 P2 117.3(5) . . ?
C22 C23 C24 121.2(6) . . ?
C23 C24 C25 119.5(7) . . ?
C26 C25 C24 120.0(6) . . ?
C25 C26 C27 120.8(7) . . ?
C26 C27 C22 120.2(7) . . ?
C29 C28 C33 118.8(6) . . ?
C29 C28 P2 124.1(5) . . ?
C33 C28 P2 116.7(5) . . ?
C28 C29 C30 121.0(7) . . ?
C31 C30 C29 119.2(7) . . ?
C30 C31 C32 120.8(7) . . ?
C33 C32 C31 121.0(7) . . ?
C32 C33 C28 119.1(6) . . ?
C39 C34 C35 118.6(6) . . ?
C39 C34 P3 124.5(5) . . ?
C35 C34 P3 116.9(5) . . ?
C36 C35 C34 120.4(7) . . ?
C35 C36 C37 120.7(8) . . ?
C38 C37 C36 119.6(7) . . ?
C37 C38 C39 119.3(8) . . ?
C34 C39 C38 121.3(8) . . ?
C41 C40 C45 119.5(5) . . ?
C41 C40 P3 121.2(5) . . ?
C45 C40 P3 119.3(4) . . ?
C40 C41 C42 119.8(7) . . ?
C41 C42 C43 120.8(6) . . ?
C44 C43 C42 119.6(6) . . ?
C43 C44 C45 119.8(6) . . ?
C40 C45 C44 120.5(5) . . ?
N3 C46 C47 177.2(13) . . ?
N4 C48 C49 172(2) . . ?
N5 C50 C51 176(2) . . ?
N6 C52 C53 176.2(13) . . ?
B7 B1 B6 60.6(4) . . ?
B7 B1 B2 58.8(4) . . ?
B6 B1 B2 107.5(4) . . ?
B7 B1 B5 106.6(4) . . ?
B6 B1 B5 58.1(3) . . ?
B2 B1 B5 108.2(4) . . ?
B7 B1 Sn1 117.4(4) . . ?
B6 B1 Sn1 117.3(4) . . ?
B2 B1 Sn1 65.6(3) . . ?
B5 B1 Sn1 65.7(3) . . ?
B8 B2 B7 60.5(4) . . ?
B8 B2 B1 105.7(5) . . ?
B7 B2 B1 56.8(3) . . ?
B8 B2 B3 57.7(3) . . ?
B7 B2 B3 105.9(4) . . ?
B1 B2 B3 107.8(4) . . ?
B8 B2 Sn1 116.8(4) . . ?
B7 B2 Sn1 117.3(4) . . ?
B1 B2 Sn1 67.3(3) . . ?
B3 B2 Sn1 65.4(3) . . ?
B8 B3 B9 61.3(4) . . ?
B8 B3 B2 57.7(3) . . ?
B9 B3 B2 106.9(4) . . ?
B8 B3 B4 106.5(4) . . ?
B9 B3 B4 57.3(4) . . ?
B2 B3 B4 107.9(4) . . ?
B8 B3 Sn1 118.0(4) . . ?
B9 B3 Sn1 117.3(4) . . ?
B2 B3 Sn1 66.7(3) . . ?
B4 B3 Sn1 65.9(3) . . ?
B9 B4 B10 60.1(4) . . ?
B9 B4 B5 106.5(4) . . ?
B10 B4 B5 58.4(3) . . ?
B9 B4 B3 57.8(4) . . ?
B10 B4 B3 106.2(4) . . ?
B5 B4 B3 107.8(4) . . ?
B9 B4 Sn1 117.7(4) . . ?
B10 B4 Sn1 118.8(4) . . ?
B5 B4 Sn1 67.0(3) . . ?
B3 B4 Sn1 65.8(3) . . ?
B6 B5 B10 60.7(4) . . ?
B6 B5 B4 106.9(4) . . ?
B10 B5 B4 57.9(3) . . ?
B6 B5 B1 57.5(4) . . ?
B10 B5 B1 106.2(4) . . ?
B4 B5 B1 108.2(4) . . ?
B6 B5 Sn1 118.1(4) . . ?
B10 B5 Sn1 117.0(4) . . ?
B4 B5 Sn1 65.5(3) . . ?
B1 B5 Sn1 67.2(3) . . ?
B1 B6 B7 59.3(4) . . ?
B1 B6 B5 64.4(4) . . ?
B7 B6 B5 110.5(5) . . ?
B1 B6 B11 109.3(5) . . ?
B7 B6 B11 60.5(4) . . ?
B5 B6 B11 108.8(4) . . ?
B1 B6 B10 111.0(4) . . ?
B7 B6 B10 107.8(5) . . ?
B5 B6 B10 59.9(4) . . ?
B11 B6 B10 59.1(4) . . ?
B1 B7 B6 60.2(4) . . ?
B1 B7 B2 64.4(3) . . ?
B6 B7 B2 111.7(4) . . ?
B1 B7 B11 109.7(5) . . ?
B6 B7 B11 60.1(4) . . ?
B2 B7 B11 109.6(5) . . ?
B1 B7 B8 110.9(4) . . ?
B6 B7 B8 108.7(5) . . ?
B2 B7 B8 59.4(4) . . ?
B11 B7 B8 60.4(4) . . ?
B3 B8 B2 64.6(4) . . ?
B3 B8 B7 111.1(4) . . ?
B2 B8 B7 60.2(3) . . ?
B3 B8 B11 109.0(5) . . ?
B2 B8 B11 109.7(4) . . ?
B7 B8 B11 59.8(4) . . ?
B3 B8 B9 59.5(4) . . ?
B2 B8 B9 110.9(4) . . ?
B7 B8 B9 107.3(5) . . ?
B11 B8 B9 59.4(4) . . ?
B4 B9 B3 64.8(4) . . ?
B4 B9 B10 60.3(4) . . ?
B3 B9 B10 111.8(4) . . ?
B4 B9 B11 109.3(4) . . ?
B3 B9 B11 109.4(4) . . ?
B10 B9 B11 59.4(4) . . ?
B4 B9 B8 110.8(4) . . ?
B3 B9 B8 59.2(4) . . ?
B10 B9 B8 107.9(4) . . ?
B11 B9 B8 60.2(4) . . ?
B11 B10 B9 60.7(4) . . ?
B11 B10 B4 109.8(5) . . ?
B9 B10 B4 59.6(4) . . ?
B11 B10 B5 109.1(5) . . ?
B9 B10 B5 110.3(5) . . ?
B4 B10 B5 63.7(3) . . ?
B11 B10 B6 60.0(4) . . ?
B9 B10 B6 108.3(5) . . ?
B4 B10 B6 110.5(5) . . ?
B5 B10 B6 59.4(4) . . ?
B10 B11 B6 60.9(4) . . ?
B10 B11 B9 59.9(4) . . ?
B6 B11 B9 108.4(4) . . ?
B10 B11 B7 108.3(4) . . ?
B6 B11 B7 59.4(4) . . ?
B9 B11 B7 108.1(4) . . ?
B10 B11 B8 108.4(4) . . ?
B6 B11 B8 107.7(4) . . ?
B9 B11 B8 60.4(4) . . ?
B7 B11 B8 59.8(4) . . ?
C1 N1 Ru1 161.5(4) . . ?
C3 N2 Ru1 173.7(5) . . ?
C16 P1 C5 104.5(3) . . ?
C16 P1 C10 97.9(3) . . ?
C5 P1 C10 103.5(3) . . ?
C16 P1 Ru1 121.10(18) . . ?
C5 P1 Ru1 109.59(19) . . ?
C10 P1 Ru1 118.18(18) . . ?
C28 P2 C6 106.7(3) . . ?
C28 P2 C22 99.9(3) . . ?
C6 P2 C22 100.5(3) . . ?
C28 P2 Ru1 112.49(18) . . ?
C6 P2 Ru1 112.41(18) . . ?
C22 P2 Ru1 123.0(2) . . ?
C7 P3 C40 103.1(3) . . ?
C7 P3 C34 104.4(3) . . ?
C40 P3 C34 98.4(3) . . ?
C7 P3 Ru1 110.68(19) . . ?
C40 P3 Ru1 120.72(19) . . ?
C34 P3 Ru1 117.33(19) . . ?
N2 Ru1 N1 83.44(18) . . ?
N2 Ru1 P2 90.67(13) . . ?
N1 Ru1 P2 170.26(13) . . ?
N2 Ru1 P1 179.62(14) . . ?
N1 Ru1 P1 96.20(13) . . ?
P2 Ru1 P1 89.70(5) . . ?
N2 Ru1 P3 93.88(14) . . ?
N1 Ru1 P3 99.24(13) . . ?
P2 Ru1 P3 88.86(5) . . ?
P1 Ru1 P3 86.05(6) . . ?
N2 Ru1 Sn1 80.86(14) . . ?
N1 Ru1 Sn1 79.77(12) . . ?
P2 Ru1 Sn1 91.66(4) . . ?
P1 Ru1 Sn1 99.20(5) . . ?
P3 Ru1 Sn1 174.72(4) . . ?
B3 Sn1 B4 48.3(2) . . ?
B3 Sn1 B2 47.9(2) . . ?
B4 Sn1 B2 82.2(2) . . ?
B3 Sn1 B5 81.8(2) . . ?
B4 Sn1 B5 47.6(2) . . ?
B2 Sn1 B5 81.3(2) . . ?
B3 Sn1 B1 81.2(2) . . ?
B4 Sn1 B1 81.2(2) . . ?
B2 Sn1 B1 47.1(2) . . ?
B5 Sn1 B1 47.1(2) . . ?
B3 Sn1 Ru1 146.38(16) . . ?
B4 Sn1 Ru1 147.69(17) . . ?
B2 Sn1 Ru1 129.66(17) . . ?
B5 Sn1 Ru1 131.52(16) . . ?
B1 Sn1 Ru1 122.83(15) . . ?
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 N1 1.136(7) . ?
C1 C2 1.475(9) . ?
C3 N2 1.136(8) . ?
C3 C4 1.438(10) . ?
C5 C8 1.569(8) . ?
C5 P1 1.843(5) . ?
C6 C8 1.551(8) . ?
C6 P2 1.835(6) . ?
C7 C8 1.548(7) . ?
C7 P3 1.818(6) . ?
C8 C9 1.536(8) . ?
C10 C15 1.374(8) . ?
C10 C11 1.377(7) . ?
C10 P1 1.856(6) . ?
C11 C12 1.406(7) . ?
C12 C13 1.347(9) . ?
C13 C14 1.382(10) . ?
C14 C15 1.378(9) . ?
C16 C21 1.392(9) . ?
C16 C17 1.400(8) . ?
C16 P1 1.824(6) . ?
C17 C18 1.383(10) . ?
C18 C19 1.381(11) . ?
C19 C20 1.384(10) . ?
C20 C21 1.398(9) . ?
C22 C23 1.385(9) . ?
C22 C27 1.408(8) . ?
C22 P2 1.845(6) . ?
C23 C24 1.386(8) . ?
C24 C25 1.393(10) . ?
C25 C26 1.362(12) . ?
C26 C27 1.382(10) . ?
C28 C29 1.384(9) . ?
C28 C33 1.409(9) . ?
C28 P2 1.821(6) . ?
C29 C30 1.408(10) . ?
C30 C31 1.352(11) . ?
C31 C32 1.382(12) . ?
C32 C33 1.382(10) . ?
C34 C39 1.382(9) . ?
C34 C35 1.393(9) . ?
C34 P3 1.850(6) . ?
C35 C36 1.380(10) . ?
C36 C37 1.395(13) . ?
C37 C38 1.377(14) . ?
C38 C39 1.404(10) . ?
C40 C41 1.385(8) . ?
C40 C45 1.390(8) . ?
C40 P3 1.839(5) . ?
C41 C42 1.390(9) . ?
C42 C43 1.395(11) . ?
C43 C44 1.374(10) . ?
C44 C45 1.405(7) . ?
C46 N3 1.106(14) . ?
C46 C47 1.486(16) . ?
C48 N4 1.057(19) . ?
C48 C49 1.39(2) . ?
C50 N5 1.26(2) . ?
C50 C51 1.59(3) . ?
C52 N6 1.162(15) . ?
C52 C53 1.408(14) . ?
B1 B7 1.741(9) . ?
B1 B6 1.757(9) . ?
B1 B2 1.876(9) . ?
B1 B5 1.878(10) . ?
B1 Sn1 2.363(6) . ?
B2 B8 1.764(9) . ?
B2 B7 1.778(9) . ?
B2 B3 1.885(9) . ?
B2 Sn1 2.332(6) . ?
B3 B8 1.763(9) . ?
B3 B9 1.767(9) . ?
B3 B4 1.888(10) . ?
B3 Sn1 2.308(6) . ?
B4 B9 1.757(9) . ?
B4 B10 1.770(9) . ?
B4 B5 1.874(9) . ?
B4 Sn1 2.309(6) . ?
B5 B6 1.769(9) . ?
B5 B10 1.779(9) . ?
B5 Sn1 2.336(6) . ?
B6 B7 1.764(10) . ?
B6 B11 1.775(9) . ?
B6 B10 1.792(9) . ?
B7 B11 1.783(9) . ?
B7 B8 1.783(9) . ?
B8 B11 1.795(9) . ?
B8 B9 1.799(10) . ?
B9 B10 1.767(10) . ?
B9 B11 1.782(9) . ?
B10 B11 1.760(10) . ?
N1 Ru1 2.116(5) . ?
N2 Ru1 2.085(5) . ?
P1 Ru1 2.3029(17) . ?
P2 Ru1 2.2884(15) . ?
P3 Ru1 2.3657(15) . ?
Ru1 Sn1 2.6562(8) . ?
