#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341300.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_4341300
loop_
_publ_author_name
'Hurtubise, Venesia L.'
'McArdle, James M.'
'Naeem, Saira'
'Toscani, Anita'
'White, Andrew J. P.'
'Long, Nicholas J.'
'Wilton-Ely, James D E T'
_publ_section_title
;
 Multimetallic complexes and functionalized nanoparticles based on
 unsymmetrical dithiocarbamate ligands with allyl and propargyl
 functionality.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11740
_journal_page_last               11748
_journal_paper_doi               10.1021/ic502015c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C55 H50 N P4 Ru S2, F6 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C55.5 H51 Cl F6 N P5 Ru S2'
_chemical_formula_weight         1201.46
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.8134(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.13911(11)
_cell_length_b                   11.81289(6)
_cell_length_c                   27.19952(16)
_cell_measurement_reflns_used    20770
_cell_measurement_temperature    173
_cell_measurement_theta_max      74.0970
_cell_measurement_theta_min      2.5700
_cell_volume                     5487.46(6)
_computing_cell_refinement       CrysAlisPro,
_computing_data_collection       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.340
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       needles
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+4.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10209
_reflns_number_total             11062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502015c_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4341299--4341300.cif.'
_cod_original_cell_volume        5487.46(5)
_cod_original_formula_sum        'C55.50 H51 Cl F6 N P5 Ru S2'
_cod_database_code               4341300
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
Ru1 Ru 0.25516(2) 0.34817(2) 0.56685(2) 0.02646(6) Uani 1 1 d . . . . .
S1 S 0.15812(3) 0.19888(5) 0.55331(3) 0.04304(14) Uani 1 1 d . . . . .
C2 C 0.13315(15) 0.2569(2) 0.49648(11) 0.0463(6) Uani 1 1 d . . . . .
S3 S 0.18480(4) 0.37692(5) 0.48655(2) 0.04137(14) Uani 1 1 d . . . . .
N4 N 0.07864(16) 0.2158(2) 0.46366(12) 0.0650(8) Uani 1 1 d . . . . .
C5 C 0.0355(2) 0.1177(4) 0.47191(18) 0.0802(12) Uani 1 1 d . . . . .
H5A H -0.0210 0.1365 0.4678 0.096 Uiso 1 1 calc R U . . .
H5B H 0.0479 0.0931 0.5065 0.096 Uiso 1 1 calc R U . . .
C6 C 0.0505(3) 0.0227(4) 0.43882(19) 0.0828(12) Uani 1 1 d . . . . .
C7 C 0.0596(3) -0.0536(4) 0.4108(3) 0.114(2) Uani 1 1 d . . . . .
H7A H 0.0669 -0.1141 0.3886 0.137 Uiso 1 1 calc R U . . .
C8 C 0.0614(3) 0.2718(4) 0.41547(16) 0.0884(14) Uani 1 1 d . . . . .
H8A H 0.0450 0.3500 0.4207 0.133 Uiso 1 1 calc R U . . .
H8B H 0.0194 0.2309 0.3964 0.133 Uiso 1 1 calc R U . . .
H8C H 0.1085 0.2717 0.3974 0.133 Uiso 1 1 calc R U . . .
P9 P 0.34708(3) 0.23653(4) 0.53143(2) 0.02959(11) Uani 1 1 d . . . . .
C10 C 0.42255(13) 0.34810(18) 0.53039(8) 0.0306(4) Uani 1 1 d . . . . .
H10A H 0.4379 0.3634 0.4967 0.037 Uiso 1 1 calc R U . . .
H10B H 0.4695 0.3317 0.5530 0.037 Uiso 1 1 calc R U . . .
P11 P 0.36109(3) 0.46272(4) 0.55377(2) 0.02575(11) Uani 1 1 d . . . . .
C12 C 0.32670(14) 0.18289(19) 0.46875(9) 0.0354(5) Uani 1 1 d . . . . .
C13 C 0.28050(16) 0.0857(2) 0.46261(11) 0.0460(6) Uani 1 1 d . . . . .
H13A H 0.2627 0.0492 0.4907 0.055 Uiso 1 1 calc R U . . .
C14 C 0.26037(19) 0.0421(3) 0.41604(13) 0.0575(8) Uani 1 1 d . . . . .
H14A H 0.2293 -0.0244 0.4124 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2852(2) 0.0949(3) 0.37511(12) 0.0593(8) Uani 1 1 d . . . . .
H15A H 0.2709 0.0653 0.3431 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3309(2) 0.1909(3) 0.38053(11) 0.0519(7) Uani 1 1 d . . . . .
H16A H 0.3480 0.2273 0.3522 0.062 Uiso 1 1 calc R U . . .
C17 C 0.35208(16) 0.2348(2) 0.42714(9) 0.0414(5) Uani 1 1 d . . . . .
H17A H 0.3840 0.3005 0.4306 0.050 Uiso 1 1 calc R U . . .
C18 C 0.39321(14) 0.11313(19) 0.56185(9) 0.0350(5) Uani 1 1 d . . . . .
C19 C 0.46958(16) 0.0845(2) 0.55405(11) 0.0450(6) Uani 1 1 d . . . . .
H19A H 0.4983 0.1299 0.5330 0.054 Uiso 1 1 calc R U . . .
C20 C 0.50434(17) -0.0099(2) 0.57675(12) 0.0510(7) Uani 1 1 d . . . . .
H20A H 0.5571 -0.0283 0.5719 0.061 Uiso 1 1 calc R U . . .
C21 C 0.46188(18) -0.0774(2) 0.60652(11) 0.0488(6) Uani 1 1 d . . . . .
H21A H 0.4855 -0.1425 0.6220 0.059 Uiso 1 1 calc R U . . .
C22 C 0.38531(18) -0.0503(2) 0.61373(12) 0.0507(7) Uani 1 1 d . . . . .
H22A H 0.3560 -0.0975 0.6337 0.061 Uiso 1 1 calc R U . . .
C23 C 0.35111(16) 0.0459(2) 0.59189(11) 0.0442(6) Uani 1 1 d . . . . .
H23A H 0.2989 0.0656 0.5976 0.053 Uiso 1 1 calc R U . . .
C24 C 0.42219(13) 0.53382(17) 0.60240(8) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.50267(14) 0.5182(2) 0.60881(9) 0.0361(5) Uani 1 1 d . . . . .
H25A H 0.5278 0.4704 0.5869 0.043 Uiso 1 1 calc R U . . .
C26 C 0.54655(15) 0.5723(2) 0.64711(10) 0.0424(6) Uani 1 1 d . . . . .
H26A H 0.6016 0.5609 0.6515 0.051 Uiso 1 1 calc R U . . .
C27 C 0.51062(18) 0.6427(2) 0.67894(9) 0.0434(6) Uani 1 1 d . . . . .
H27A H 0.5407 0.6787 0.7054 0.052 Uiso 1 1 calc R U . . .
C28 C 0.43067(17) 0.6604(2) 0.67216(10) 0.0445(6) Uani 1 1 d . . . . .
H28A H 0.4059 0.7097 0.6937 0.053 Uiso 1 1 calc R U . . .
C29 C 0.38653(14) 0.6065(2) 0.63403(9) 0.0370(5) Uani 1 1 d . . . . .
H29A H 0.3317 0.6191 0.6295 0.044 Uiso 1 1 calc R U . . .
C30 C 0.35358(13) 0.57147(19) 0.50545(8) 0.0319(4) Uani 1 1 d . . . . .
C31 C 0.36956(15) 0.6853(2) 0.51608(10) 0.0387(5) Uani 1 1 d . . . . .
H31A H 0.3887 0.7070 0.5485 0.046 Uiso 1 1 calc R U . . .
C32 C 0.35760(17) 0.7671(2) 0.47935(11) 0.0491(6) Uani 1 1 d . . . . .
H32A H 0.3675 0.8445 0.4871 0.059 Uiso 1 1 calc R U . . .
C33 C 0.33156(18) 0.7368(3) 0.43186(11) 0.0546(8) Uani 1 1 d . . . . .
H33A H 0.3243 0.7928 0.4068 0.065 Uiso 1 1 calc R U . . .
C34 C 0.31604(18) 0.6245(3) 0.42087(10) 0.0517(7) Uani 1 1 d . . . . .
H34A H 0.2984 0.6033 0.3881 0.062 Uiso 1 1 calc R U . . .
C35 C 0.32616(16) 0.5420(2) 0.45753(9) 0.0410(5) Uani 1 1 d . . . . .
H35A H 0.3143 0.4652 0.4498 0.049 Uiso 1 1 calc R U . . .
P36 P 0.17554(3) 0.47152(5) 0.60840(2) 0.02959(12) Uani 1 1 d D . . . .
C37 C 0.22528(15) 0.4452(2) 0.66999(9) 0.0383(5) Uani 1 1 d . . . . .
H37A H 0.1884 0.4241 0.6945 0.046 Uiso 1 1 calc R U . . .
H37B H 0.2580 0.5100 0.6823 0.046 Uiso 1 1 calc R U . . .
P38 P 0.28439(3) 0.32393(5) 0.65161(2) 0.03242(12) Uani 1 1 d D . . . .
C39 C 0.17394(13) 0.6240(2) 0.59801(9) 0.0333(5) Uani 1 1 d . . . . .
C40 C 0.18192(16) 0.6649(2) 0.55094(11) 0.0428(6) Uani 1 1 d . . . . .
H40A H 0.1896 0.6137 0.5248 0.051 Uiso 1 1 calc R U . . .
C41 C 0.17869(18) 0.7808(3) 0.54187(15) 0.0595(8) Uani 1 1 d . . . . .
H41A H 0.1830 0.8088 0.5095 0.071 Uiso 1 1 calc R U . . .
C42 C 0.16917(19) 0.8546(2) 0.58011(18) 0.0709(12) Uani 1 1 d . . . . .
H42A H 0.1674 0.9338 0.5741 0.085 Uiso 1 1 calc R U . . .
C43 C 0.1622(2) 0.8140(3) 0.62686(16) 0.0762(12) Uani 1 1 d . . . . .
H43A H 0.1559 0.8655 0.6531 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1641(2) 0.6992(3) 0.63610(11) 0.0563(8) Uani 1 1 d . . . . .
H44A H 0.1588 0.6717 0.6685 0.068 Uiso 1 1 calc R U . . .
C45 C 0.07156(11) 0.4352(3) 0.61002(11) 0.0385(9) Uani 0.740(7) 1 d DG U P A 1
C46 C 0.02704(14) 0.4254(3) 0.56510(10) 0.0464(10) Uani 0.740(7) 1 d G U P A 1
H46A H 0.0505 0.4381 0.5352 0.056 Uiso 0.740(7) 1 calc R U P A 1
C47 C -0.05178(14) 0.3969(3) 0.56399(14) 0.0611(14) Uani 0.740(7) 1 d G U P A 1
H47A H -0.0822 0.3902 0.5333 0.073 Uiso 0.740(7) 1 calc R U P A 1
C48 C -0.08609(11) 0.3783(4) 0.60781(18) 0.0786(18) Uani 0.740(7) 1 d G U P A 1
H48A H -0.1400 0.3589 0.6070 0.094 Uiso 0.740(7) 1 calc R U P A 1
C49 C -0.04158(17) 0.3881(5) 0.65273(15) 0.106(3) Uani 0.740(7) 1 d G . P A 1
H49A H -0.0650 0.3754 0.6827 0.127 Uiso 0.740(7) 1 calc R U P A 1
C50 C 0.03724(16) 0.4165(4) 0.65384(11) 0.0811(19) Uani 0.740(7) 1 d G U P A 1
H50A H 0.0677 0.4232 0.6845 0.097 Uiso 0.740(7) 1 calc R U P A 1
C45' C 0.0720(4) 0.4607(8) 0.6201(3) 0.038(3) Uiso 0.260(7) 1 d DG U P A 2
C46' C 0.0216(5) 0.4133(8) 0.5830(3) 0.043(3) Uiso 0.260(7) 1 d G U P A 2
H46B H 0.0411 0.3905 0.5529 0.052 Uiso 0.260(7) 1 calc R U P A 2
C47' C -0.0572(5) 0.3991(8) 0.5900(3) 0.048(3) Uiso 0.260(7) 1 d G U P A 2
H47B H -0.0916 0.3667 0.5646 0.057 Uiso 0.260(7) 1 calc R U P A 2
C48' C -0.0857(4) 0.4324(10) 0.6341(4) 0.073(4) Uiso 0.260(7) 1 d G U P A 2
H48B H -0.1395 0.4228 0.6389 0.088 Uiso 0.260(7) 1 calc R U P A 2
C49' C -0.0353(5) 0.4799(11) 0.6713(3) 0.079(4) Uiso 0.260(7) 1 d G . P A 2
H49B H -0.0548 0.5026 0.7014 0.094 Uiso 0.260(7) 1 calc R U P A 2
C50' C 0.0435(5) 0.4940(9) 0.6643(3) 0.059(3) Uiso 0.260(7) 1 d G U P A 2
H50B H 0.0779 0.5264 0.6897 0.071 Uiso 0.260(7) 1 calc R U P A 2
C51 C 0.24363(17) 0.2018(2) 0.68203(10) 0.0442(6) Uani 1 1 d . . . . .
C52 C 0.1638(2) 0.1796(3) 0.67418(14) 0.0636(9) Uani 1 1 d . . . . .
H52A H 0.1316 0.2263 0.6525 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1306(2) 0.0890(3) 0.69804(16) 0.0749(10) Uani 1 1 d . . . . .
H53A H 0.0759 0.0751 0.6931 0.090 Uiso 1 1 calc R U . . .
C54 C 0.1776(2) 0.0199(3) 0.72878(14) 0.0679(9) Uani 1 1 d . . . . .
H54A H 0.1551 -0.0406 0.7457 0.081 Uiso 1 1 calc R U . . .
C55 C 0.2571(2) 0.0384(3) 0.73494(12) 0.0604(8) Uani 1 1 d . . . . .
H55A H 0.2894 -0.0108 0.7554 0.072 Uiso 1 1 calc R U . . .
C56 C 0.29029(19) 0.1281(2) 0.71161(11) 0.0492(6) Uani 1 1 d . . . . .
H56A H 0.3453 0.1395 0.7158 0.059 Uiso 1 1 calc R U . . .
C57 C 0.3777(2) 0.3423(4) 0.68864(17) 0.0359(11) Uani 0.711(17) 1 d DG U P B 1
C58 C 0.3825(4) 0.4075(3) 0.7313(2) 0.0506(14) Uani 0.711(17) 1 d G U P B 1
H58A H 0.3368 0.4426 0.7418 0.061 Uiso 0.711(17) 1 calc R U P B 1
C59 C 0.4540(5) 0.4215(3) 0.7587(3) 0.067(2) Uani 0.711(17) 1 d G U P B 1
H59A H 0.4572 0.4660 0.7879 0.080 Uiso 0.711(17) 1 calc R U P B 1
C60 C 0.5208(3) 0.3701(5) 0.7434(3) 0.060(2) Uani 0.711(17) 1 d G U P B 1
H60A H 0.5697 0.3797 0.7621 0.072 Uiso 0.711(17) 1 calc R U P B 1
C61 C 0.51609(18) 0.3049(7) 0.7007(2) 0.0569(19) Uani 0.711(17) 1 d G U P B 1
H61A H 0.5618 0.2698 0.6902 0.068 Uiso 0.711(17) 1 calc R U P B 1
C62 C 0.44454(19) 0.2910(6) 0.67334(18) 0.0450(12) Uani 0.711(17) 1 d G U P B 1
H62A H 0.4413 0.2464 0.6442 0.054 Uiso 0.711(17) 1 calc R U P B 1
C57' C 0.3854(5) 0.3299(12) 0.6814(5) 0.041(3) Uiso 0.289(17) 1 d DG U P B 2
C58' C 0.4019(5) 0.4009(10) 0.7217(4) 0.043(3) Uiso 0.289(17) 1 d G U P B 2
H58B H 0.3616 0.4458 0.7336 0.052 Uiso 0.289(17) 1 calc R U P B 2
C59' C 0.4775(5) 0.4061(8) 0.7446(4) 0.043(3) Uiso 0.289(17) 1 d G U P B 2
H59B H 0.4888 0.4545 0.7721 0.052 Uiso 0.289(17) 1 calc R U P B 2
C60' C 0.5365(4) 0.3404(9) 0.7271(4) 0.037(2) Uiso 0.289(17) 1 d G U P B 2
H60B H 0.5882 0.3439 0.7428 0.044 Uiso 0.289(17) 1 calc R U P B 2
C61' C 0.5200(5) 0.2695(8) 0.6868(4) 0.042(3) Uiso 0.289(17) 1 d G U P B 2
H61B H 0.5604 0.2245 0.6749 0.050 Uiso 0.289(17) 1 calc R U P B 2
C62' C 0.4445(6) 0.2642(10) 0.6639(4) 0.041(3) Uiso 0.289(17) 1 d G U P B 2
H62B H 0.4332 0.2158 0.6364 0.049 Uiso 0.289(17) 1 calc R U P B 2
P70 P 0.23561(4) 0.69217(6) 0.78821(2) 0.04061(14) Uani 1 1 d . . . . .
F71 F 0.27804(13) 0.7109(2) 0.73903(7) 0.0794(6) Uani 1 1 d . . . . .
F72 F 0.15746(13) 0.7419(2) 0.76157(7) 0.0730(6) Uani 1 1 d . . . . .
F73 F 0.2619(2) 0.81423(17) 0.80665(8) 0.0932(9) Uani 1 1 d . . . . .
F74 F 0.31409(13) 0.6417(2) 0.81516(8) 0.0734(6) Uani 1 1 d . . . . .
F75 F 0.21062(15) 0.56908(18) 0.77022(8) 0.0766(6) Uani 1 1 d . . . . .
F76 F 0.19405(14) 0.67137(19) 0.83735(7) 0.0708(6) Uani 1 1 d . . . . .
C80 C 0.0967(4) 0.1289(9) 0.2924(4) 0.057(2) Uani 0.3073(18) 1 d D U P C 1
H80A H 0.1102 0.0879 0.3237 0.068 Uiso 0.3073(18) 1 calc R U P C 1
H80B H 0.1031 0.0736 0.2656 0.068 Uiso 0.3073(18) 1 calc R U P C 1
Cl81 Cl 0.0036(2) 0.1527(4) 0.29083(14) 0.0870(11) Uani 0.3073(18) 1 d D U P C
1
Cl82 Cl 0.1638(2) 0.2182(3) 0.28850(12) 0.0824(10) Uani 0.3073(18) 1 d D U P C
1
C85 C 0.0223(14) 0.2276(11) 0.2781(8) 0.080(4) Uiso 0.1927(18) 1 d D U P D 2
H85A H 0.0392 0.2382 0.2444 0.096 Uiso 0.1927(18) 1 calc R U P D 2
H85B H -0.0341 0.2082 0.2732 0.096 Uiso 0.1927(18) 1 calc R U P D 2
Cl86 Cl 0.0632(6) 0.1102(8) 0.2961(4) 0.118(3) Uiso 0.1927(18) 1 d D U P D 2
Cl87 Cl 0.0227(4) 0.3534(5) 0.3002(2) 0.0863(16) Uiso 0.1927(18) 1 d D U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_3
P11 Ru1 P9 72.574(19) .
P11 Ru1 P38 96.73(2) .
P9 Ru1 P38 104.05(2) .
P11 Ru1 P36 101.89(2) .
P9 Ru1 P36 172.85(2) .
P38 Ru1 P36 71.73(2) .
P11 Ru1 S3 96.71(2) .
P9 Ru1 S3 90.53(2) .
P38 Ru1 S3 162.58(2) .
P36 Ru1 S3 94.66(2) .
P11 Ru1 S1 159.39(2) .
P9 Ru1 S1 90.26(2) .
P38 Ru1 S1 98.51(2) .
P36 Ru1 S1 96.03(2) .
S3 Ru1 S1 71.55(2) .
C2 S1 Ru1 87.83(9) .
N4 C2 S3 122.9(3) .
N4 C2 S1 124.6(3) .
S3 C2 S1 112.48(15) .
C2 S3 Ru1 88.08(10) .
C2 N4 C5 123.0(3) .
C2 N4 C8 120.6(3) .
C5 N4 C8 116.3(3) .
N4 C5 C6 114.2(4) .
C7 C6 C5 177.1(6) .
C18 P9 C12 100.83(11) .
C18 P9 C10 107.44(11) .
C12 P9 C10 108.21(11) .
C18 P9 Ru1 123.28(8) .
C12 P9 Ru1 120.06(8) .
C10 P9 Ru1 95.81(7) .
P9 C10 P11 95.55(11) .
C24 P11 C30 101.47(10) .
C24 P11 C10 106.04(10) .
C30 P11 C10 105.81(10) .
C24 P11 Ru1 124.63(7) .
C30 P11 Ru1 120.69(8) .
C10 P11 Ru1 95.79(7) .
C17 C12 C13 118.6(2) .
C17 C12 P9 124.03(19) .
C13 C12 P9 117.3(2) .
C14 C13 C12 120.7(3) .
C15 C14 C13 120.1(3) .
C14 C15 C16 119.9(3) .
C15 C16 C17 120.5(3) .
C12 C17 C16 120.2(3) .
C23 C18 C19 119.8(2) .
C23 C18 P9 119.90(19) .
C19 C18 P9 120.32(19) .
C20 C19 C18 120.3(3) .
C19 C20 C21 119.8(3) .
C22 C21 C20 120.1(2) .
C21 C22 C23 120.1(3) .
C18 C23 C22 120.0(2) .
C25 C24 C29 119.2(2) .
C25 C24 P11 122.32(18) .
C29 C24 P11 118.51(17) .
C24 C25 C26 120.2(2) .
C27 C26 C25 120.3(2) .
C26 C27 C28 119.8(2) .
C27 C28 C29 120.1(2) .
C28 C29 C24 120.4(2) .
C35 C30 C31 118.6(2) .
C35 C30 P11 119.58(19) .
C31 C30 P11 121.66(18) .
C32 C31 C30 120.3(3) .
C33 C32 C31 120.6(3) .
C32 C33 C34 119.6(2) .
C33 C34 C35 120.4(3) .
C30 C35 C34 120.4(3) .
C39 P36 C45' 95.4(3) .
C39 P36 C45 103.45(13) .
C39 P36 C37 107.91(11) .
C45' P36 C37 102.2(3) .
C45 P36 C37 108.34(12) .
C39 P36 Ru1 122.68(8) .
C45' P36 Ru1 130.6(3) .
C45 P36 Ru1 118.06(12) .
C37 P36 Ru1 95.14(8) .
P36 C37 P38 96.16(11) .
C57 P38 C51 101.17(16) .
C57 P38 C37 103.5(2) .
C51 P38 C37 104.49(12) .
C51 P38 C57' 102.2(5) .
C37 P38 C57' 111.5(4) .
C57 P38 Ru1 129.34(16) .
C51 P38 Ru1 118.97(9) .
C37 P38 Ru1 95.44(7) .
C57' P38 Ru1 122.9(4) .
C44 C39 C40 119.7(3) .
C44 C39 P36 121.2(2) .
C40 C39 P36 119.09(18) .
C39 C40 C41 120.1(3) .
C42 C41 C40 119.6(3) .
C43 C42 C41 120.2(3) .
C42 C43 C44 120.6(3) .
C43 C44 C39 119.8(3) .
C46 C45 C50 120.0 .
C46 C45 P36 117.40(15) .
C50 C45 P36 122.59(15) .
C45 C46 C47 120.0 .
C48 C47 C46 120.0 .
C47 C48 C49 120.0 .
C48 C49 C50 120.0 .
C49 C50 C45 120.0 .
C46' C45' C50' 120.0 .
C46' C45' P36 116.9(5) .
C50' C45' P36 123.1(5) .
C45' C46' C47' 120.0 .
C48' C47' C46' 120.0 .
C49' C48' C47' 120.0 .
C50' C49' C48' 120.0 .
C50' C49' Cl87 82.4(5) 3_566
C48' C49' Cl87 132.7(5) 3_566
C49' C50' C45' 120.0 .
C56 C51 C52 118.7(3) .
C56 C51 P38 122.1(2) .
C52 C51 P38 119.1(2) .
C51 C52 C53 120.4(3) .
C54 C53 C52 119.7(4) .
C55 C54 C53 120.1(3) .
C54 C55 C56 120.5(3) .
C55 C56 C51 120.4(3) .
C58 C57 C62 120.0 .
C58 C57 P38 120.8(2) .
C62 C57 P38 119.2(2) .
C59 C58 C57 120.0 .
C60 C59 C58 120.0 .
C59 C60 C61 120.0 .
C62 C61 C60 120.0 .
C61 C62 C57 120.0 .
C58' C57' C62' 120.0 .
C58' C57' P38 119.3(6) .
C62' C57' P38 120.7(6) .
C57' C58' C59' 120.0 .
C58' C59' C60' 120.0 .
C59' C60' C61' 120.0 .
C62' C61' C60' 120.0 .
C61' C62' C57' 120.0 .
F73 P70 F72 90.86(14) .
F73 P70 F75 178.99(15) .
F72 P70 F75 90.15(13) .
F73 P70 F76 90.60(14) .
F72 P70 F76 91.19(12) .
F75 P70 F76 89.38(13) .
F73 P70 F71 90.07(15) .
F72 P70 F71 89.56(12) .
F75 P70 F71 89.94(14) .
F76 P70 F71 178.99(14) .
F73 P70 F74 89.31(14) .
F72 P70 F74 179.74(14) .
F75 P70 F74 89.68(13) .
F76 P70 F74 88.61(12) .
F71 P70 F74 90.64(13) .
Cl82 C80 Cl81 127.5(7) .
Cl87 C85 Cl86 134.0(14) .
C85 Cl87 C49' 174.3(15) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P11 2.3157(5) .
Ru1 P9 2.3246(6) .
Ru1 P38 2.3355(6) .
Ru1 P36 2.3497(6) .
Ru1 S3 2.4286(6) .
Ru1 S1 2.4309(6) .
S1 C2 1.712(3) .
C2 N4 1.329(4) .
C2 S3 1.704(3) .
N4 C5 1.402(5) .
N4 C8 1.476(6) .
C5 C6 1.475(6) .
C6 C7 1.200(6) .
P9 C18 1.823(2) .
P9 C12 1.825(2) .
P9 C10 1.849(2) .
C10 P11 1.860(2) .
P11 C24 1.822(2) .
P11 C30 1.835(2) .
C12 C17 1.389(4) .
C12 C13 1.396(4) .
C13 C14 1.384(4) .
C14 C15 1.374(5) .
C15 C16 1.379(5) .
C16 C17 1.389(4) .
C18 C23 1.385(4) .
C18 C19 1.385(4) .
C19 C20 1.385(4) .
C20 C21 1.386(4) .
C21 C22 1.381(4) .
C22 C23 1.389(4) .
C24 C25 1.388(3) .
C24 C29 1.392(3) .
C25 C26 1.388(3) .
C26 C27 1.382(4) .
C27 C28 1.383(4) .
C28 C29 1.387(4) .
C30 C35 1.392(3) .
C30 C31 1.398(3) .
C31 C32 1.392(3) .
C32 C33 1.378(5) .
C33 C34 1.381(5) .
C34 C35 1.395(4) .
P36 C39 1.823(2) .
P36 C45' 1.834(6) .
P36 C45 1.8373(18) .
P36 C37 1.841(2) .
C37 P38 1.848(3) .
P38 C57 1.830(2) .
P38 C51 1.831(3) .
P38 C57' 1.851(7) .
C39 C44 1.386(4) .
C39 C40 1.386(4) .
C40 C41 1.392(4) .
C41 C42 1.378(6) .
C42 C43 1.374(6) .
C43 C44 1.380(5) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.3900 .
C45' C46' 1.3900 .
C45' C50' 1.3900 .
C46' C47' 1.3900 .
C47' C48' 1.3900 .
C48' C49' 1.3900 .
C49' C50' 1.3900 .
C49' Cl87 2.122(13) 3_566
C51 C56 1.392(4) .
C51 C52 1.393(4) .
C52 C53 1.397(5) .
C53 C54 1.379(6) .
C54 C55 1.376(6) .
C55 C56 1.382(4) .
C57 C58 1.3900 .
C57 C62 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C60 C61 1.3900 .
C61 C62 1.3900 .
C57' C58' 1.3900 .
C57' C62' 1.3900 .
C58' C59' 1.3900 .
C59' C60' 1.3900 .
C60' C61' 1.3900 .
C61' C62' 1.3900 .
P70 F73 1.580(2) .
P70 F72 1.582(2) .
P70 F75 1.582(2) .
P70 F76 1.5855(19) .
P70 F71 1.5907(19) .
P70 F74 1.593(2) .
C80 Cl82 1.571(10) .
C80 Cl81 1.616(8) .
C85 Cl87 1.604(13) .
C85 Cl86 1.612(13) .
Cl87 C49' 2.12(5) 3_566
