#------------------------------------------------------------------------------
#$Date: 2018-09-08 23:42:16 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103818.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_7103818
loop_
_publ_author_name
'Moores, Audrey'
'Mézailles, Nicolas'
'Ricard, Louis'
'Mathey, François'
'Le Floch, Pascal'
_publ_section_title
;
 Neutral and dianionic iron and ruthenium 1,4-diphosphabutadiene complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1914
_journal_page_last               1915
_journal_paper_doi               10.1039/b304243j
_journal_year                    2003
_chemical_formula_sum            'C89 H71 Cl3 P4 Ru Sn2'
_chemical_formula_weight         1709.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.8570(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3669(1)
_cell_length_b                   52.3062(3)
_cell_length_c                   12.5912(1)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     7922.06(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32603
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   'multiple scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.721
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         18771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0454
_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)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                13381
_reflns_number_total             18771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304243j.txt
_cod_data_source_block           compound_5
_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      'P21/c     '
_cod_database_code               7103818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46059(13) -0.22733(3) 0.35033(16) 0.0938(5) Uani 1 1 d . . .
Cl2 Cl 0.33521(17) -0.22333(4) 0.48379(18) 0.1140(7) Uani 1 1 d . . .
Cl3 Cl 0.22767(14) -0.22084(4) 0.22893(18) 0.1184(7) Uani 1 1 d . . .
C89 C 0.3460(4) -0.21278(13) 0.3561(5) 0.0736(16) Uani 1 1 d . . .
H89 H 0.3561 -0.1938 0.3597 0.17(4) Uiso 1 1 d R . .
Sn1 Sn 0.965378(18) -0.112944(5) 0.292673(19) 0.02331(7) Uani 1 1 d . . .
Sn2 Sn 0.681206(18) -0.132514(5) 0.478042(19) 0.02500(7) Uani 1 1 d . . .
Ru1 Ru 0.83729(2) -0.124914(5) 0.40158(2) 0.02004(7) Uani 1 1 d . . .
P1 P 0.97500(7) -0.139589(18) 0.57209(7) 0.02321(19) Uani 1 1 d . . .
P2 P 0.85244(7) -0.166845(18) 0.35534(7) 0.02440(19) Uani 1 1 d . . .
P3 P 0.69754(7) -0.107564(18) 0.23611(7) 0.02348(19) Uani 1 1 d . . .
P4 P 0.84677(7) -0.083380(17) 0.45315(7) 0.02276(19) Uani 1 1 d . . .
C1 C 1.0181(3) -0.17044(7) 0.5732(3) 0.0241(7) Uani 1 1 d . . .
C2 C 0.9559(3) -0.18424(7) 0.4651(3) 0.0247(7) Uani 1 1 d . . .
C3 C 0.6778(3) -0.07529(7) 0.2446(3) 0.0259(8) Uani 1 1 d . . .
C4 C 0.7505(3) -0.06294(7) 0.3531(3) 0.0245(7) Uani 1 1 d . . .
C5 C 1.0594(3) -0.12480(7) 0.7121(3) 0.0249(7) Uani 1 1 d . . .
C6 C 1.0087(3) -0.11478(7) 0.7783(3) 0.0313(8) Uani 1 1 d . . .
H6 H 0.9300 -0.1152 0.7481 0.053(13) Uiso 1 1 d R . .
C7 C 1.0720(4) -0.10405(8) 0.8885(3) 0.0438(10) Uani 1 1 d . . .
H7 H 1.0373 -0.0973 0.9341 0.050(12) Uiso 1 1 d R . .
C8 C 1.1841(4) -0.10345(9) 0.9295(3) 0.0441(11) Uani 1 1 d . . .
H8 H 1.2276 -0.0961 1.0047 0.072(15) Uiso 1 1 d R . .
C9 C 1.2363(3) -0.11301(8) 0.8670(3) 0.0416(10) Uani 1 1 d . . .
H9 H 1.3151 -0.1124 0.8987 0.058(14) Uiso 1 1 d R . .
C10 C 1.1750(3) -0.12365(7) 0.7576(3) 0.0315(8) Uani 1 1 d . . .
H10 H 1.2113 -0.1302 0.7132 0.035(11) Uiso 1 1 d R . .
C11 C 1.1110(3) -0.18284(7) 0.6750(3) 0.0268(8) Uani 1 1 d . . .
C12 C 1.1995(3) -0.19408(7) 0.6603(3) 0.0326(9) Uani 1 1 d . . .
H12 H 1.1993 -0.1940 0.5848 0.014(8) Uiso 1 1 d R . .
C13 C 1.2867(3) -0.20527(8) 0.7548(4) 0.0420(10) Uani 1 1 d . . .
H13 H 1.3467 -0.2125 0.7441 0.040(11) Uiso 1 1 d R . .
C14 C 1.2874(3) -0.20598(8) 0.8637(3) 0.0425(10) Uani 1 1 d . . .
H14 H 1.3477 -0.2138 0.9279 0.050(12) Uiso 1 1 d R . .
C15 C 1.2004(3) -0.19525(8) 0.8807(3) 0.0404(10) Uani 1 1 d . . .
H15 H 1.2010 -0.1956 0.9565 0.040(11) Uiso 1 1 d R . .
C16 C 1.1123(3) -0.18401(7) 0.7855(3) 0.0319(8) Uani 1 1 d . . .
H16 H 1.0519 -0.1770 0.7965 0.031(10) Uiso 1 1 d R . .
C17 C 0.9732(3) -0.21150(7) 0.4518(3) 0.0255(7) Uani 1 1 d . . .
C18 C 1.0098(3) -0.22016(8) 0.3698(3) 0.0327(8) Uani 1 1 d . . .
H18 H 1.0235 -0.2081 0.3212 0.026(9) Uiso 1 1 d R . .
C19 C 1.0265(3) -0.24581(8) 0.3576(3) 0.0386(9) Uani 1 1 d . . .
H19 H 1.0531 -0.2512 0.3025 0.036(10) Uiso 1 1 d R . .
C20 C 1.0042(3) -0.26386(8) 0.4264(4) 0.0392(10) Uani 1 1 d . . .
H20 H 1.0133 -0.2816 0.4164 0.053(13) Uiso 1 1 d R . .
C21 C 0.9690(3) -0.25575(8) 0.5092(4) 0.0407(10) Uani 1 1 d . . .
H21 H 0.9545 -0.2679 0.5566 0.037(11) Uiso 1 1 d R . .
C22 C 0.9547(3) -0.22975(8) 0.5230(3) 0.0370(9) Uani 1 1 d . . .
H22 H 0.9322 -0.2243 0.5814 0.058(13) Uiso 1 1 d R . .
C23 C 0.7706(3) -0.18987(7) 0.2421(3) 0.0282(8) Uani 1 1 d . . .
C24 C 0.7846(3) -0.19305(8) 0.1414(3) 0.0403(10) Uani 1 1 d . . .
H24 H 0.8383 -0.1830 0.1297 0.052(13) Uiso 1 1 d R . .
C25 C 0.7215(4) -0.21065(10) 0.0564(4) 0.0558(13) Uani 1 1 d . . .
H25 H 0.7325 -0.2129 -0.0126 0.075(16) Uiso 1 1 d R . .
C26 C 0.6432(4) -0.22482(10) 0.0727(5) 0.0650(15) Uani 1 1 d . . .
H26 H 0.5993 -0.2368 0.0144 0.10(2) Uiso 1 1 d R . .
C27 C 0.6276(4) -0.22176(9) 0.1732(5) 0.0573(13) Uani 1 1 d . . .
H27 H 0.5719 -0.2314 0.1830 0.063(14) Uiso 1 1 d R . .
C28 C 0.6928(3) -0.20469(8) 0.2597(4) 0.0412(10) Uani 1 1 d . . .
H28 H 0.6846 -0.2031 0.3306 0.020(9) Uiso 1 1 d R . .
C29 C 0.6114(3) -0.12038(7) 0.0904(3) 0.0265(8) Uani 1 1 d . . .
C30 C 0.5785(3) -0.14545(8) 0.0846(3) 0.0356(9) Uani 1 1 d . . .
H30 H 0.5986 -0.1549 0.1554 0.034(10) Uiso 1 1 d R . .
C31 C 0.5165(3) -0.15706(9) -0.0233(4) 0.0465(11) Uani 1 1 d . . .
H31 H 0.4932 -0.1743 -0.0265 0.055(13) Uiso 1 1 d R . .
C32 C 0.4887(3) -0.14346(9) -0.1257(3) 0.0445(11) Uani 1 1 d . . .
H32 H 0.4457 -0.1514 -0.1997 0.050(12) Uiso 1 1 d R . .
C33 C 0.5227(3) -0.11848(8) -0.1221(3) 0.0383(10) Uani 1 1 d . . .
H33 H 0.5035 -0.1093 -0.1934 0.019(9) Uiso 1 1 d R . .
C34 C 0.5851(3) -0.10679(8) -0.0142(3) 0.0336(9) Uani 1 1 d . . .
H34 H 0.6097 -0.0897 -0.0114 0.041(12) Uiso 1 1 d R . .
C35 C 0.5971(3) -0.06029(7) 0.1419(3) 0.0273(8) Uani 1 1 d . . .
C36 C 0.4840(3) -0.06539(8) 0.0952(3) 0.0355(9) Uani 1 1 d . . .
H36 H 0.4563 -0.0776 0.1315 0.041(11) Uiso 1 1 d R . .
C37 C 0.4112(3) -0.05235(8) -0.0065(4) 0.0437(10) Uani 1 1 d . . .
H37 H 0.3336 -0.0557 -0.0386 0.057(13) Uiso 1 1 d R . .
C38 C 0.4507(4) -0.03476(9) -0.0606(4) 0.0525(12) Uani 1 1 d . . .
H38 H 0.4007 -0.0264 -0.1307 0.067(14) Uiso 1 1 d R . .
C39 C 0.5634(3) -0.02928(8) -0.0123(3) 0.0445(10) Uani 1 1 d . . .
H39 H 0.5904 -0.0168 -0.0482 0.043(11) Uiso 1 1 d R . .
C40 C 0.6376(3) -0.04214(7) 0.0894(3) 0.0342(9) Uani 1 1 d . . .
H40 H 0.7149 -0.0385 0.1223 0.022(9) Uiso 1 1 d R . .
C41 C 0.7372(3) -0.03545(7) 0.3746(3) 0.0274(8) Uani 1 1 d . . .
C42 C 0.6326(3) -0.02585(8) 0.3524(3) 0.0377(9) Uani 1 1 d . . .
H42 H 0.5701 -0.0370 0.3225 0.027(10) Uiso 1 1 d R . .
C43 C 0.6181(4) -0.00066(9) 0.3729(4) 0.0521(12) Uani 1 1 d . . .
H43 H 0.5465 0.0055 0.3589 0.038(11) Uiso 1 1 d R . .
C44 C 0.7090(5) 0.01589(9) 0.4146(4) 0.0581(13) Uani 1 1 d . . .
H44 H 0.6993 0.0334 0.4276 0.070(15) Uiso 1 1 d R . .
C45 C 0.8127(4) 0.00679(8) 0.4369(4) 0.0440(10) Uani 1 1 d . . .
H45 H 0.8749 0.0180 0.4659 0.033(10) Uiso 1 1 d R . .
C46 C 0.8269(3) -0.01862(7) 0.4172(3) 0.0331(9) Uani 1 1 d . . .
H46 H 0.8989 -0.0247 0.4330 0.016(8) Uiso 1 1 d R . .
C47 C 0.9385(3) -0.06663(7) 0.5857(3) 0.0254(7) Uani 1 1 d . . .
C48 C 0.9009(3) -0.05270(7) 0.6550(3) 0.0307(8) Uani 1 1 d . . .
H48 H 0.8237 -0.0521 0.6351 0.026(9) Uiso 1 1 d R . .
C49 C 0.9758(3) -0.03977(7) 0.7531(3) 0.0348(9) Uani 1 1 d . . .
H49 H 0.9502 -0.0301 0.8004 0.047(12) Uiso 1 1 d R . .
C50 C 1.0870(4) -0.04078(8) 0.7821(3) 0.0410(10) Uani 1 1 d . . .
H50 H 1.1378 -0.0314 0.8484 0.073(15) Uiso 1 1 d R . .
C51 C 1.1267(3) -0.05514(8) 0.7168(3) 0.0350(9) Uani 1 1 d . . .
H51 H 1.2043 -0.0561 0.7393 0.050(12) Uiso 1 1 d R . .
C52 C 1.0527(3) -0.06813(7) 0.6188(3) 0.0284(8) Uani 1 1 d . . .
H52 H 1.0793 -0.0781 0.5736 0.026(9) Uiso 1 1 d R . .
C53 C 0.9484(3) -0.07503(7) 0.2156(3) 0.0264(8) Uani 1 1 d . . .
C54 C 0.9743(3) -0.05284(7) 0.2831(3) 0.0297(8) Uani 1 1 d . . .
H54 H 0.9986 -0.0540 0.3660 0.052(12) Uiso 1 1 d R . .
C55 C 0.9651(3) -0.02887(8) 0.2309(3) 0.0361(9) Uani 1 1 d . . .
H55 H 0.9834 -0.0139 0.2786 0.061(14) Uiso 1 1 d R . .
C56 C 0.9296(3) -0.02673(8) 0.1104(4) 0.0419(10) Uani 1 1 d . . .
H56 H 0.9228 -0.0104 0.0745 0.036(10) Uiso 1 1 d R . .
C57 C 0.9043(4) -0.04874(8) 0.0438(3) 0.0440(10) Uani 1 1 d . . .
H57 H 0.8802 -0.0476 -0.0391 0.041(11) Uiso 1 1 d R . .
C58 C 0.9131(3) -0.07206(8) 0.0944(3) 0.0366(9) Uani 1 1 d . . .
H58 H 0.8946 -0.0868 0.0457 0.033(10) Uiso 1 1 d R . .
C59 C 1.1406(3) -0.11550(7) 0.4110(3) 0.0276(8) Uani 1 1 d . . .
C60 C 1.2082(3) -0.09405(8) 0.4431(3) 0.0336(9) Uani 1 1 d . . .
H60 H 1.1777 -0.0777 0.4137 0.027(10) Uiso 1 1 d R . .
C61 C 1.3218(3) -0.09650(9) 0.5192(3) 0.0416(10) Uani 1 1 d . . .
H61 H 1.3672 -0.0816 0.5425 0.036(10) Uiso 1 1 d R . .
C62 C 1.3680(3) -0.11970(9) 0.5599(3) 0.0384(10) Uani 1 1 d . . .
H62 H 1.4454 -0.1211 0.6098 0.029(10) Uiso 1 1 d R . .
C63 C 1.3018(3) -0.14140(9) 0.5284(3) 0.0402(10) Uani 1 1 d . . .
H63 H 1.3338 -0.1577 0.5567 0.082(17) Uiso 1 1 d R . .
C64 C 1.1893(3) -0.13935(8) 0.4558(3) 0.0337(9) Uani 1 1 d . . .
H64 H 1.1443 -0.1543 0.4358 0.045(12) Uiso 1 1 d R . .
C65 C 0.9442(3) -0.13707(7) 0.1442(3) 0.0275(8) Uani 1 1 d . . .
C66 C 1.0273(3) -0.15338(8) 0.1470(3) 0.0342(9) Uani 1 1 d . . .
H66 H 1.0967 -0.1537 0.2150 0.038(11) Uiso 1 1 d R . .
C67 C 1.0108(3) -0.16923(9) 0.0526(4) 0.0442(10) Uani 1 1 d . . .
H67 H 1.0685 -0.1805 0.0572 0.051(13) Uiso 1 1 d R . .
C68 C 0.9111(3) -0.16886(8) -0.0487(3) 0.0428(10) Uani 1 1 d . . .
H68 H 0.9003 -0.1796 -0.1136 0.056(13) Uiso 1 1 d R . .
C69 C 0.8274(3) -0.15260(8) -0.0540(3) 0.0408(10) Uani 1 1 d . . .
H69 H 0.7585 -0.1522 -0.1227 0.046(12) Uiso 1 1 d R . .
C70 C 0.8444(3) -0.13678(7) 0.0418(3) 0.0321(8) Uani 1 1 d . . .
H70 H 0.7867 -0.1256 0.0369 0.050(13) Uiso 1 1 d R . .
C71 C 0.6906(3) -0.16597(7) 0.5842(3) 0.0280(8) Uani 1 1 d . . .
C72 C 0.7656(3) -0.18587(8) 0.6071(3) 0.0375(9) Uani 1 1 d . . .
H72 H 0.8209 -0.1848 0.5790 0.028(10) Uiso 1 1 d R . .
C73 C 0.7618(4) -0.20731(9) 0.6702(4) 0.0458(11) Uani 1 1 d . . .
H73 H 0.8137 -0.2208 0.6843 0.050(13) Uiso 1 1 d R . .
C74 C 0.6824(3) -0.20904(8) 0.7125(3) 0.0407(10) Uani 1 1 d . . .
H74 H 0.6800 -0.2236 0.7562 0.026(9) Uiso 1 1 d R . .
C75 C 0.6073(4) -0.18964(8) 0.6910(4) 0.0451(10) Uani 1 1 d . . .
H75 H 0.5528 -0.1908 0.7202 0.041(11) Uiso 1 1 d R . .
C76 C 0.6102(3) -0.16835(8) 0.6267(4) 0.0415(10) Uani 1 1 d . . .
H76 H 0.5568 -0.1552 0.6114 0.067(15) Uiso 1 1 d R . .
C77 C 0.5121(3) -0.13777(7) 0.3430(3) 0.0287(8) Uani 1 1 d . . .
C78 C 0.4856(3) -0.16010(9) 0.2805(4) 0.0455(11) Uani 1 1 d . . .
H78 H 0.5410 -0.1729 0.2993 0.080(17) Uiso 1 1 d R . .
C79 C 0.3801(4) -0.16470(10) 0.1902(4) 0.0547(12) Uani 1 1 d . . .
H79 H 0.3646 -0.1803 0.1475 0.11(2) Uiso 1 1 d R . .
C80 C 0.2984(3) -0.14639(9) 0.1634(3) 0.0466(11) Uani 1 1 d . . .
H80 H 0.2263 -0.1491 0.1012 0.042(11) Uiso 1 1 d R . .
C81 C 0.3225(4) -0.12452(10) 0.2273(4) 0.0520(12) Uani 1 1 d . . .
H81 H 0.2655 -0.1122 0.2119 0.057(14) Uiso 1 1 d R . .
C82 C 0.4289(3) -0.11956(9) 0.3149(3) 0.0390(10) Uani 1 1 d . . .
H82 H 0.4446 -0.1037 0.3556 0.044(12) Uiso 1 1 d R . .
C83 C 0.6644(3) -0.10130(7) 0.5825(3) 0.0293(8) Uani 1 1 d . . .
C84 C 0.7013(3) -0.10368(8) 0.7043(3) 0.0354(9) Uani 1 1 d . . .
H84 H 0.7362 -0.1191 0.7421 0.034(11) Uiso 1 1 d R . .
C85 C 0.6886(3) -0.08430(9) 0.7708(3) 0.0446(11) Uani 1 1 d . . .
H85 H 0.7157 -0.0864 0.8537 0.040(11) Uiso 1 1 d R . .
C86 C 0.6366(3) -0.06164(9) 0.7185(4) 0.0477(11) Uani 1 1 d . . .
H86 H 0.6264 -0.0484 0.7647 0.043(11) Uiso 1 1 d R . .
C87 C 0.6002(3) -0.05855(8) 0.5997(4) 0.0408(10) Uani 1 1 d . . .
H87 H 0.5654 -0.0430 0.5632 0.044(12) Uiso 1 1 d R . .
C88 C 0.6136(3) -0.07801(8) 0.5316(3) 0.0348(9) Uani 1 1 d . . .
H88 H 0.5879 -0.0755 0.4491 0.013(8) Uiso 1 1 d R . .
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'
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
Cl1 C89 Cl3 108.6(4) . . ?
Cl1 C89 Cl2 109.0(3) . . ?
Cl3 C89 Cl2 111.1(3) . . ?
C59 Sn1 C65 104.63(13) . . ?
C59 Sn1 C53 103.58(13) . . ?
C65 Sn1 C53 101.35(13) . . ?
C59 Sn1 Ru1 111.89(9) . . ?
C65 Sn1 Ru1 115.50(9) . . ?
C53 Sn1 Ru1 118.24(9) . . ?
C83 Sn2 C71 103.10(13) . . ?
C83 Sn2 C77 102.83(13) . . ?
C71 Sn2 C77 98.08(13) . . ?
C83 Sn2 Ru1 114.14(9) . . ?
C71 Sn2 Ru1 119.68(9) . . ?
C77 Sn2 Ru1 116.40(9) . . ?
P4 Ru1 P1 97.65(3) . . ?
P4 Ru1 P3 78.55(3) . . ?
P1 Ru1 P3 176.01(3) . . ?
P4 Ru1 P2 172.36(3) . . ?
P1 Ru1 P2 78.00(3) . . ?
P3 Ru1 P2 105.91(3) . . ?
P4 Ru1 Sn2 89.67(2) . . ?
P1 Ru1 Sn2 92.71(2) . . ?
P3 Ru1 Sn2 86.09(2) . . ?
P2 Ru1 Sn2 96.76(2) . . ?
P4 Ru1 Sn1 87.38(2) . . ?
P1 Ru1 Sn1 97.30(2) . . ?
P3 Ru1 Sn1 83.81(2) . . ?
P2 Ru1 Sn1 86.97(2) . . ?
Sn2 Ru1 Sn1 169.856(13) . . ?
C1 P1 C5 109.39(16) . . ?
C1 P1 Ru1 117.29(11) . . ?
C5 P1 Ru1 133.20(12) . . ?
C2 P2 C23 106.02(17) . . ?
C2 P2 Ru1 115.32(12) . . ?
C23 P2 Ru1 137.66(12) . . ?
C3 P3 C29 112.22(16) . . ?
C3 P3 Ru1 114.75(11) . . ?
C29 P3 Ru1 132.68(12) . . ?
C4 P4 C47 111.32(17) . . ?
C4 P4 Ru1 117.18(12) . . ?
C47 P4 Ru1 131.50(12) . . ?
C2 C1 C11 121.0(3) . . ?
C2 C1 P1 114.3(2) . . ?
C11 C1 P1 124.7(3) . . ?
C1 C2 C17 122.7(3) . . ?
C1 C2 P2 115.0(3) . . ?
C17 C2 P2 122.1(2) . . ?
C4 C3 C35 121.3(3) . . ?
C4 C3 P3 116.2(2) . . ?
C35 C3 P3 122.3(3) . . ?
C3 C4 C41 121.5(3) . . ?
C3 C4 P4 113.3(3) . . ?
C41 C4 P4 125.2(2) . . ?
C6 C5 C10 118.7(3) . . ?
C6 C5 P1 119.3(3) . . ?
C10 C5 P1 122.0(3) . . ?
C5 C6 C7 120.6(4) . . ?
C8 C7 C6 118.7(4) . . ?
C9 C8 C7 122.3(4) . . ?
C8 C9 C10 119.8(4) . . ?
C9 C10 C5 119.9(4) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C1 121.6(3) . . ?
C12 C11 C1 120.3(3) . . ?
C13 C12 C11 120.5(4) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C15 120.2(3) . . ?
C14 C15 C16 119.2(4) . . ?
C11 C16 C15 121.3(4) . . ?
C18 C17 C22 117.9(3) . . ?
C18 C17 C2 121.6(3) . . ?
C22 C17 C2 120.5(3) . . ?
C19 C18 C17 121.5(4) . . ?
C18 C19 C20 120.0(4) . . ?
C21 C20 C19 119.6(4) . . ?
C20 C21 C22 120.2(4) . . ?
C21 C22 C17 120.7(4) . . ?
C24 C23 C28 119.5(4) . . ?
C24 C23 P2 121.8(3) . . ?
C28 C23 P2 118.7(3) . . ?
C23 C24 C25 120.9(4) . . ?
C26 C25 C24 119.5(4) . . ?
C25 C26 C27 120.4(4) . . ?
C26 C27 C28 120.1(5) . . ?
C27 C28 C23 119.5(4) . . ?
C30 C29 C34 119.4(3) . . ?
C30 C29 P3 116.9(3) . . ?
C34 C29 P3 123.5(3) . . ?
C29 C30 C31 120.7(4) . . ?
C32 C31 C30 119.6(4) . . ?
C31 C32 C33 120.6(4) . . ?
C32 C33 C34 119.9(4) . . ?
C33 C34 C29 119.6(4) . . ?
C36 C35 C40 120.4(3) . . ?
C36 C35 C3 120.5(3) . . ?
C40 C35 C3 119.0(3) . . ?
C35 C36 C37 119.2(4) . . ?
C38 C37 C36 120.8(4) . . ?
C37 C38 C39 119.9(4) . . ?
C38 C39 C40 120.1(4) . . ?
C35 C40 C39 119.6(4) . . ?
C46 C41 C42 118.0(4) . . ?
C46 C41 C4 122.0(3) . . ?
C42 C41 C4 120.0(3) . . ?
C43 C42 C41 121.3(4) . . ?
C42 C43 C44 119.7(4) . . ?
C45 C44 C43 119.9(4) . . ?
C44 C45 C46 120.1(4) . . ?
C45 C46 C41 121.1(4) . . ?
C48 C47 C52 119.3(3) . . ?
C48 C47 P4 123.2(3) . . ?
C52 C47 P4 117.5(3) . . ?
C49 C48 C47 119.9(3) . . ?
C50 C49 C48 120.0(4) . . ?
C49 C50 C51 121.2(4) . . ?
C52 C51 C50 119.3(4) . . ?
C51 C52 C47 120.3(3) . . ?
C54 C53 C58 116.8(3) . . ?
C54 C53 Sn1 122.6(2) . . ?
C58 C53 Sn1 120.6(3) . . ?
C53 C54 C55 121.0(3) . . ?
C56 C55 C54 120.4(4) . . ?
C57 C56 C55 118.5(4) . . ?
C58 C57 C56 121.1(4) . . ?
C57 C58 C53 122.2(4) . . ?
C60 C59 C64 118.2(3) . . ?
C60 C59 Sn1 121.6(3) . . ?
C64 C59 Sn1 120.3(3) . . ?
C59 C60 C61 119.9(4) . . ?
C62 C61 C60 121.2(4) . . ?
C61 C62 C63 119.7(4) . . ?
C64 C63 C62 120.0(4) . . ?
C63 C64 C59 120.9(4) . . ?
C66 C65 C70 117.5(3) . . ?
C66 C65 Sn1 122.2(3) . . ?
C70 C65 Sn1 120.3(3) . . ?
C67 C66 C65 121.3(3) . . ?
C68 C67 C66 120.6(4) . . ?
C69 C68 C67 119.1(4) . . ?
C68 C69 C70 119.9(4) . . ?
C65 C70 C69 121.5(4) . . ?
C72 C71 C76 117.4(3) . . ?
C72 C71 Sn2 125.2(3) . . ?
C76 C71 Sn2 117.3(3) . . ?
C71 C72 C73 121.5(4) . . ?
C74 C73 C72 119.9(4) . . ?
C75 C74 C73 119.7(4) . . ?
C74 C75 C76 120.3(4) . . ?
C75 C76 C71 121.1(4) . . ?
C78 C77 C82 117.6(3) . . ?
C78 C77 Sn2 118.6(3) . . ?
C82 C77 Sn2 123.8(3) . . ?
C77 C78 C79 122.2(4) . . ?
C80 C79 C78 119.4(5) . . ?
C81 C80 C79 118.9(4) . . ?
C80 C81 C82 121.7(4) . . ?
C77 C82 C81 120.1(4) . . ?
C84 C83 C88 116.6(3) . . ?
C84 C83 Sn2 121.2(3) . . ?
C88 C83 Sn2 122.2(3) . . ?
C85 C84 C83 121.7(4) . . ?
C84 C85 C86 120.8(4) . . ?
C87 C86 C85 119.2(4) . . ?
C86 C87 C88 120.5(4) . . ?
C87 C88 C83 121.3(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
Cl1 C89 1.740(6) . ?
Cl2 C89 1.764(6) . ?
Cl3 C89 1.742(6) . ?
Sn1 C59 2.163(3) . ?
Sn1 C65 2.169(3) . ?
Sn1 C53 2.176(3) . ?
Sn1 Ru1 2.6929(3) . ?
Sn2 C83 2.169(4) . ?
Sn2 C71 2.172(4) . ?
Sn2 C77 2.174(3) . ?
Sn2 Ru1 2.6814(3) . ?
Ru1 P4 2.2551(9) . ?
Ru1 P1 2.2671(9) . ?
Ru1 P3 2.2933(9) . ?
Ru1 P2 2.3007(10) . ?
P1 C1 1.711(4) . ?
P1 C5 1.801(3) . ?
P2 C2 1.728(3) . ?
P2 C23 1.822(4) . ?
P3 C3 1.719(4) . ?
P3 C29 1.817(3) . ?
P4 C4 1.724(3) . ?
P4 C47 1.809(3) . ?
C1 C2 1.441(5) . ?
C1 C11 1.488(4) . ?
C2 C17 1.466(5) . ?
C3 C4 1.439(5) . ?
C3 C35 1.494(4) . ?
C4 C41 1.488(5) . ?
C5 C6 1.386(5) . ?
C5 C10 1.395(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.356(6) . ?
C8 C9 1.355(6) . ?
C9 C10 1.376(5) . ?
C11 C16 1.385(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.381(5) . ?
C13 C14 1.367(6) . ?
C14 C15 1.390(6) . ?
C15 C16 1.392(5) . ?
C17 C18 1.397(5) . ?
C17 C22 1.404(5) . ?
C18 C19 1.380(5) . ?
C19 C20 1.398(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.395(6) . ?
C23 C24 1.371(5) . ?
C23 C28 1.390(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.370(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.384(6) . ?
C29 C30 1.375(5) . ?
C29 C34 1.400(5) . ?
C30 C31 1.385(5) . ?
C31 C32 1.375(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.388(5) . ?
C35 C36 1.388(5) . ?
C35 C40 1.394(5) . ?
C36 C37 1.402(5) . ?
C37 C38 1.379(6) . ?
C38 C39 1.386(6) . ?
C39 C40 1.403(5) . ?
C41 C46 1.392(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.372(6) . ?
C43 C44 1.395(7) . ?
C44 C45 1.374(6) . ?
C45 C46 1.380(6) . ?
C47 C48 1.390(5) . ?
C47 C52 1.397(5) . ?
C48 C49 1.381(5) . ?
C49 C50 1.368(6) . ?
C50 C51 1.379(6) . ?
C51 C52 1.378(5) . ?
C53 C54 1.391(5) . ?
C53 C58 1.396(5) . ?
C54 C55 1.396(5) . ?
C55 C56 1.382(5) . ?
C56 C57 1.377(6) . ?
C57 C58 1.357(5) . ?
C59 C60 1.386(5) . ?
C59 C64 1.406(5) . ?
C60 C61 1.404(5) . ?
C61 C62 1.357(6) . ?
C62 C63 1.386(6) . ?
C63 C64 1.382(5) . ?
C65 C66 1.388(5) . ?
C65 C70 1.394(5) . ?
C66 C67 1.386(5) . ?
C67 C68 1.386(6) . ?
C68 C69 1.383(6) . ?
C69 C70 1.397(5) . ?
C71 C72 1.386(5) . ?
C71 C76 1.400(5) . ?
C72 C73 1.388(6) . ?
C73 C74 1.382(6) . ?
C74 C75 1.370(6) . ?
C75 C76 1.387(6) . ?
C77 C78 1.366(6) . ?
C77 C82 1.388(5) . ?
C78 C79 1.393(6) . ?
C79 C80 1.380(6) . ?
C80 C81 1.354(6) . ?
C81 C82 1.392(6) . ?
C83 C84 1.397(5) . ?
C83 C88 1.406(5) . ?
C84 C85 1.372(6) . ?
C85 C86 1.386(6) . ?
C86 C87 1.366(6) . ?
C87 C88 1.392(5) . ?
