#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015750.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_7015750
loop_
_publ_author_name
'Naeem, Saira'
'Thompson, Amber L.'
'White, Andrew J. P.'
'Delaude, Lionel'
'Wilton-Ely, James D E T'
_publ_section_title
;
 Dithiocarboxylate complexes of ruthenium(II) and osmium(II).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3737
_journal_page_last               3747
_journal_paper_doi               10.1039/c1dt10048c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C56 H55 N2 O P2 S2 Ru, F6 P, 1.75(C H2 Cl2)'
_chemical_formula_sum            'C57.75 H58.5 Cl3.5 F6 N2 O P3 Ru S2'
_chemical_formula_weight         1292.74
_chemical_melting_point          ?
_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                 111.2767(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.45635(19)
_cell_length_b                   37.8723(4)
_cell_length_c                   13.4521(2)
_cell_measurement_reflns_used    19020
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3118
_cell_measurement_theta_min      3.0766
_cell_volume                     5913.48(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34791
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
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            'Ruby red'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2646
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         19116
_refine_ls_number_restraints     999
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0242P)²+9.0874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                16803
_reflns_number_total             19116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10048c.txt
_cod_data_source_block           4
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C57.75 H58.50 Cl3.50 F6 N2 O P3 Ru S2'
_cod_database_code               7015750
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
Ru Ru 0.622910(16) 0.354968(5) 0.618021(15) 0.01462(5) Uani 1 1 d . . .
P1 P 0.69923(5) 0.377681(17) 0.49284(5) 0.01640(12) Uani 1 1 d . . .
P2 P 0.55607(6) 0.322799(17) 0.73781(5) 0.01709(12) Uani 1 1 d . . .
S1 S 0.49487(6) 0.406822(17) 0.59019(5) 0.02182(12) Uani 1 1 d D A .
C2 C 0.5945(2) 0.42450(7) 0.6988(2) 0.0205(5) Uani 1 1 d D . .
S3 S 0.71240(5) 0.399680(17) 0.75698(5) 0.02033(12) Uani 1 1 d D A .
C4 C 0.5744(5) 0.45875(10) 0.7389(5) 0.0241(16) Uani 0.767(12) 1 d PDU A 1
N5 N 0.6312(5) 0.48897(10) 0.7420(5) 0.0338(10) Uani 0.767(12) 1 d PDU A 1
C6 C 0.5834(6) 0.51493(12) 0.7845(6) 0.0444(16) Uani 0.767(12) 1 d PDU A 1
H6A H 0.6081 0.5388 0.7964 0.053 Uiso 0.767(12) 1 calc PR A 1
C7 C 0.4966(6) 0.50063(14) 0.8059(6) 0.0410(14) Uani 0.767(12) 1 d PDU A 1
H7A H 0.4481 0.5125 0.8357 0.049 Uiso 0.767(12) 1 calc PR A 1
N8 N 0.4899(5) 0.46556(14) 0.7770(5) 0.0270(17) Uani 0.767(12) 1 d PDU A 1
C9 C 0.7280(5) 0.49495(12) 0.7049(5) 0.0383(14) Uani 0.767(12) 1 d PD A 1
H9A H 0.7456 0.4722 0.6763 0.046 Uiso 0.767(12) 1 calc PR A 1
C10 C 0.8323(6) 0.5066(3) 0.7929(8) 0.089(4) Uani 0.767(12) 1 d PDU A 1
H10A H 0.8552 0.4886 0.8488 0.133 Uiso 0.767(12) 1 calc PR A 1
H10B H 0.8163 0.5288 0.8224 0.133 Uiso 0.767(12) 1 calc PR A 1
H10C H 0.8948 0.5103 0.7660 0.133 Uiso 0.767(12) 1 calc PR A 1
C11 C 0.6848(8) 0.52143(18) 0.6130(8) 0.083(3) Uani 0.767(12) 1 d PDU A 1
H11A H 0.6162 0.5119 0.5570 0.125 Uiso 0.767(12) 1 calc PR A 1
H11B H 0.7453 0.5256 0.5838 0.125 Uiso 0.767(12) 1 calc PR A 1
H11C H 0.6653 0.5437 0.6394 0.125 Uiso 0.767(12) 1 calc PR A 1
C12 C 0.4051(5) 0.4401(2) 0.7890(6) 0.0244(17) Uani 0.767(12) 1 d PDU A 1
H12A H 0.4250 0.4160 0.7706 0.029 Uiso 0.767(12) 1 calc PR A 1
C13 C 0.4134(10) 0.4398(4) 0.9045(6) 0.046(2) Uani 0.767(12) 1 d PDU A 1
H13A H 0.4918 0.4333 0.9508 0.069 Uiso 0.767(12) 1 calc PR A 1
H13B H 0.3587 0.4225 0.9130 0.069 Uiso 0.767(12) 1 calc PR A 1
H13C H 0.3949 0.4633 0.9241 0.069 Uiso 0.767(12) 1 calc PR A 1
C14 C 0.2855(5) 0.4499(2) 0.7101(6) 0.0391(15) Uani 0.767(12) 1 d PDU A 1
H14A H 0.2865 0.4502 0.6376 0.059 Uiso 0.767(12) 1 calc PR A 1
H14B H 0.2641 0.4733 0.7278 0.059 Uiso 0.767(12) 1 calc PR A 1
H14C H 0.2293 0.4324 0.7143 0.059 Uiso 0.767(12) 1 calc PR A 1
C4' C 0.5828(12) 0.4580(3) 0.7488(9) 0.023(6) Uiso 0.233(12) 1 d PDU A 2
N5' N 0.6552(10) 0.4860(3) 0.7698(9) 0.020(3) Uiso 0.233(12) 1 d PDU A 2
C6' C 0.6135(14) 0.5116(4) 0.8185(11) 0.029(4) Uiso 0.233(12) 1 d PDU A 2
H6'A H 0.6473 0.5341 0.8412 0.034 Uiso 0.233(12) 1 calc PR A 2
C7' C 0.5170(16) 0.4994(5) 0.8284(14) 0.037(5) Uiso 0.233(12) 1 d PDU A 2
H7'A H 0.4701 0.5116 0.8593 0.044 Uiso 0.233(12) 1 calc PR A 2
N8' N 0.4987(13) 0.4660(5) 0.7857(12) 0.026(6) Uiso 0.233(12) 1 d PDU A 2
C9' C 0.7618(12) 0.4907(5) 0.7450(12) 0.034(4) Uiso 0.233(12) 1 d PD A 2
H9'A H 0.7643 0.4709 0.6967 0.041 Uiso 0.233(12) 1 calc PR A 2
C10' C 0.8663(14) 0.4884(5) 0.8400(13) 0.045(4) Uiso 0.233(12) 1 d PD A 2
H10D H 0.8674 0.4658 0.8759 0.068 Uiso 0.233(12) 1 calc PR A 2
H10E H 0.8678 0.5078 0.8886 0.068 Uiso 0.233(12) 1 calc PR A 2
H10F H 0.9339 0.4899 0.8193 0.068 Uiso 0.233(12) 1 calc PR A 2
C11' C 0.7537(17) 0.5252(4) 0.6829(15) 0.047(5) Uiso 0.233(12) 1 d PD A 2
H11D H 0.8220 0.5276 0.6636 0.070 Uiso 0.233(12) 1 calc PR A 2
H11E H 0.7496 0.5452 0.7275 0.070 Uiso 0.233(12) 1 calc PR A 2
H11F H 0.6844 0.5247 0.6180 0.070 Uiso 0.233(12) 1 calc PR A 2
C12' C 0.4011(18) 0.4427(8) 0.7807(18) 0.026(6) Uiso 0.233(12) 1 d PDU A 2
H12B H 0.4164 0.4187 0.7576 0.032 Uiso 0.233(12) 1 calc PR A 2
C13' C 0.396(3) 0.4394(8) 0.8916(19) 0.023(4) Uiso 0.233(12) 1 d PDU A 2
H13D H 0.4712 0.4313 0.9416 0.035 Uiso 0.233(12) 1 calc PR A 2
H13E H 0.3366 0.4224 0.8900 0.035 Uiso 0.233(12) 1 calc PR A 2
H13F H 0.3782 0.4625 0.9146 0.035 Uiso 0.233(12) 1 calc PR A 2
C14' C 0.2912(19) 0.4567(7) 0.697(2) 0.032(5) Uiso 0.233(12) 1 d PDU A 2
H14D H 0.2982 0.4561 0.6269 0.049 Uiso 0.233(12) 1 calc PR A 2
H14E H 0.2784 0.4811 0.7147 0.049 Uiso 0.233(12) 1 calc PR A 2
H14F H 0.2260 0.4420 0.6960 0.049 Uiso 0.233(12) 1 calc PR A 2
C15 C 0.7670(2) 0.32241(7) 0.6692(2) 0.0182(4) Uani 1 1 d . . .
H15A H 0.7726 0.3052 0.6201 0.022 Uiso 1 1 calc R . .
C16 C 0.8533(2) 0.32331(7) 0.7651(2) 0.0211(5) Uani 1 1 d . . .
H16A H 0.8460 0.3398 0.8153 0.025 Uiso 1 1 calc R . .
C17 C 0.9582(2) 0.30123(7) 0.8000(2) 0.0214(5) Uani 1 1 d . . .
C18 C 0.9963(2) 0.28232(8) 0.7299(2) 0.0252(5) Uani 1 1 d . . .
H18A H 0.9552 0.2841 0.6552 0.030 Uiso 1 1 calc R . .
C19 C 1.0936(2) 0.26102(8) 0.7681(3) 0.0289(6) Uani 1 1 d . . .
H19A H 1.1168 0.2481 0.7189 0.035 Uiso 1 1 calc R . .
C20 C 1.1577(2) 0.25817(8) 0.8767(3) 0.0289(6) Uani 1 1 d . . .
C21 C 1.1214(3) 0.27747(9) 0.9460(2) 0.0311(6) Uani 1 1 d . . .
H21A H 1.1641 0.2762 1.0205 0.037 Uiso 1 1 calc R . .
C22 C 1.0238(2) 0.29862(8) 0.9088(2) 0.0272(6) Uani 1 1 d . . .
H22A H 1.0012 0.3116 0.9584 0.033 Uiso 1 1 calc R . .
C23 C 1.2629(3) 0.23463(10) 0.9172(3) 0.0430(8) Uani 1 1 d . . .
H23A H 1.3315 0.2483 0.9219 0.064 Uiso 1 1 calc R . .
H23B H 1.2537 0.2148 0.8680 0.064 Uiso 1 1 calc R . .
H23C H 1.2718 0.2256 0.9880 0.064 Uiso 1 1 calc R . .
C24 C 0.5364(2) 0.32550(7) 0.5087(2) 0.0222(5) Uani 1 1 d . . .
O24 O 0.4829(2) 0.30794(7) 0.43923(18) 0.0405(6) Uani 1 1 d . . .
C25 C 0.7927(2) 0.41630(7) 0.5333(2) 0.0197(5) Uani 1 1 d . . .
C26 C 0.8857(2) 0.41492(8) 0.6306(2) 0.0242(5) Uani 1 1 d . . .
H26A H 0.8961 0.3947 0.6748 0.029 Uiso 1 1 calc R . .
C27 C 0.9629(3) 0.44285(8) 0.6633(3) 0.0303(6) Uani 1 1 d . . .
H27A H 1.0265 0.4414 0.7289 0.036 Uiso 1 1 calc R . .
C28 C 0.9472(3) 0.47281(9) 0.6002(3) 0.0367(7) Uani 1 1 d . . .
H28A H 0.9999 0.4919 0.6224 0.044 Uiso 1 1 calc R . .
C29 C 0.8547(3) 0.47468(9) 0.5052(3) 0.0369(7) Uani 1 1 d . . .
H29A H 0.8437 0.4953 0.4624 0.044 Uiso 1 1 calc R . .
C30 C 0.7770(3) 0.44673(8) 0.4710(3) 0.0301(6) Uani 1 1 d . . .
H30A H 0.7135 0.4484 0.4053 0.036 Uiso 1 1 calc R . .
C31 C 0.5937(2) 0.38811(7) 0.3602(2) 0.0207(5) Uani 1 1 d . . .
C32 C 0.4753(2) 0.38619(7) 0.3382(2) 0.0225(5) Uani 1 1 d . . .
H32A H 0.4482 0.3822 0.3948 0.027 Uiso 1 1 calc R . .
C33 C 0.3967(3) 0.39000(8) 0.2345(2) 0.0273(6) Uani 1 1 d . . .
H33A H 0.3164 0.3887 0.2207 0.033 Uiso 1 1 calc R . .
C34 C 0.4350(3) 0.39567(8) 0.1514(2) 0.0297(6) Uani 1 1 d . . .
H34A H 0.3813 0.3977 0.0803 0.036 Uiso 1 1 calc R . .
C35 C 0.5525(3) 0.39834(9) 0.1722(2) 0.0317(6) Uani 1 1 d . . .
H35A H 0.5790 0.4029 0.1154 0.038 Uiso 1 1 calc R . .
C36 C 0.6312(3) 0.39442(8) 0.2754(2) 0.0287(6) Uani 1 1 d . . .
H36A H 0.7113 0.3960 0.2887 0.034 Uiso 1 1 calc R . .
C37 C 0.7882(2) 0.34572(7) 0.4536(2) 0.0194(5) Uani 1 1 d . . .
C38 C 0.7329(2) 0.32076(8) 0.3752(2) 0.0275(6) Uani 1 1 d . . .
H38A H 0.6512 0.3204 0.3443 0.033 Uiso 1 1 calc R . .
C39 C 0.7961(3) 0.29648(8) 0.3420(3) 0.0307(6) Uani 1 1 d . . .
H39A H 0.7573 0.2802 0.2869 0.037 Uiso 1 1 calc R . .
C40 C 0.9144(3) 0.29561(8) 0.3878(3) 0.0304(6) Uani 1 1 d . . .
H40A H 0.9573 0.2788 0.3652 0.037 Uiso 1 1 calc R . .
C41 C 0.9702(3) 0.31968(9) 0.4677(3) 0.0356(7) Uani 1 1 d . . .
H41A H 1.0517 0.3191 0.5010 0.043 Uiso 1 1 calc R . .
C42 C 0.9072(2) 0.34476(8) 0.4993(2) 0.0293(6) Uani 1 1 d . . .
H42A H 0.9465 0.3614 0.5530 0.035 Uiso 1 1 calc R . .
C43 C 0.5169(2) 0.27659(7) 0.6971(2) 0.0218(5) Uani 1 1 d . . .
C44 C 0.5729(2) 0.25787(7) 0.6413(2) 0.0264(6) Uani 1 1 d . . .
H44A H 0.6305 0.2692 0.6219 0.032 Uiso 1 1 calc R . .
C45 C 0.5458(3) 0.22274(8) 0.6135(3) 0.0337(7) Uani 1 1 d . . .
H45A H 0.5842 0.2103 0.5748 0.040 Uiso 1 1 calc R . .
C46 C 0.4627(3) 0.20579(8) 0.6420(3) 0.0350(7) Uani 1 1 d . . .
H46A H 0.4442 0.1818 0.6232 0.042 Uiso 1 1 calc R . .
C47 C 0.4071(3) 0.22399(9) 0.6979(3) 0.0365(7) Uani 1 1 d . . .
H47A H 0.3505 0.2124 0.7180 0.044 Uiso 1 1 calc R . .
C48 C 0.4330(3) 0.25914(8) 0.7253(3) 0.0324(6) Uani 1 1 d . . .
H48A H 0.3935 0.2714 0.7633 0.039 Uiso 1 1 calc R . .
C49 C 0.6566(2) 0.31794(7) 0.8753(2) 0.0205(5) Uani 1 1 d . . .
C50 C 0.7106(3) 0.28553(8) 0.9116(2) 0.0310(6) Uani 1 1 d . . .
H50A H 0.6904 0.2655 0.8662 0.037 Uiso 1 1 calc R . .
C51 C 0.7935(3) 0.28249(10) 1.0135(3) 0.0395(8) Uani 1 1 d . . .
H51A H 0.8304 0.2604 1.0370 0.047 Uiso 1 1 calc R . .
C52 C 0.8224(3) 0.31121(11) 1.0807(2) 0.0397(8) Uani 1 1 d . . .
H52A H 0.8793 0.3090 1.1503 0.048 Uiso 1 1 calc R . .
C53 C 0.7685(3) 0.34327(10) 1.0466(2) 0.0370(7) Uani 1 1 d . . .
H53A H 0.7876 0.3631 1.0932 0.044 Uiso 1 1 calc R . .
C54 C 0.6862(3) 0.34669(8) 0.9443(2) 0.0284(6) Uani 1 1 d . . .
H54A H 0.6499 0.3689 0.9214 0.034 Uiso 1 1 calc R . .
C55 C 0.4237(2) 0.33808(7) 0.7538(2) 0.0218(5) Uani 1 1 d . . .
C56 C 0.4060(3) 0.33601(8) 0.8506(2) 0.0296(6) Uani 1 1 d . . .
H56A H 0.4671 0.3287 0.9134 0.035 Uiso 1 1 calc R . .
C57 C 0.2992(3) 0.34457(10) 0.8553(3) 0.0380(7) Uani 1 1 d . . .
H57A H 0.2875 0.3428 0.9210 0.046 Uiso 1 1 calc R . .
C58 C 0.2106(3) 0.35555(10) 0.7652(3) 0.0406(8) Uani 1 1 d . . .
H58A H 0.1379 0.3614 0.7689 0.049 Uiso 1 1 calc R . .
C59 C 0.2270(3) 0.35817(9) 0.6693(3) 0.0351(7) Uani 1 1 d . . .
H59A H 0.1662 0.3662 0.6074 0.042 Uiso 1 1 calc R . .
C60 C 0.3329(2) 0.34911(8) 0.6635(2) 0.0259(5) Uani 1 1 d . . .
H60A H 0.3433 0.3505 0.5970 0.031 Uiso 1 1 calc R . .
P10 P 0.8015(3) 0.45998(9) 0.1055(4) 0.0387(11) Uani 0.637(4) 1 d PD B 1
F11 F 0.9217(4) 0.45104(16) 0.0991(7) 0.102(2) Uani 0.637(4) 1 d PDU B 1
F12 F 0.8091(5) 0.42281(11) 0.1677(4) 0.0733(14) Uani 0.637(4) 1 d PDU B 1
F13 F 0.7443(6) 0.43956(18) -0.0030(4) 0.107(2) Uani 0.637(4) 1 d PDU B 1
F14 F 0.7941(7) 0.49579(14) 0.0465(7) 0.113(2) Uani 0.637(4) 1 d PDU B 1
F15 F 0.8623(7) 0.47848(19) 0.2156(5) 0.130(3) Uani 0.637(4) 1 d PDU B 1
F16 F 0.6798(4) 0.46647(15) 0.1102(7) 0.089(2) Uani 0.637(4) 1 d PDU B 1
P10' P 0.8010(10) 0.4628(3) 0.1093(9) 0.056(6) Uiso 0.187(5) 1 d PD C 2
F11' F 0.9313(10) 0.4541(4) 0.1619(11) 0.064(5) Uiso 0.187(5) 1 d PDU C 2
F12' F 0.7666(14) 0.4234(3) 0.0928(15) 0.090(6) Uiso 0.187(5) 1 d PDU C 2
F13' F 0.8065(15) 0.4654(5) -0.0052(9) 0.087(6) Uiso 0.187(5) 1 d PDU C 2
F14' F 0.8331(12) 0.5036(3) 0.1269(12) 0.058(4) Uiso 0.187(5) 1 d PDU C 2
F15' F 0.7881(14) 0.4629(4) 0.2219(10) 0.074(5) Uiso 0.187(5) 1 d PDU C 2
F16' F 0.6687(10) 0.4744(4) 0.0594(13) 0.074(6) Uiso 0.187(5) 1 d PDU C 2
P10" P 0.7940(11) 0.4621(4) 0.0962(11) 0.049(5) Uiso 0.176(5) 1 d PD D 3
F11" F 0.8684(17) 0.4630(5) 0.0250(15) 0.104(7) Uiso 0.176(5) 1 d PDU D 3
F12" F 0.8747(16) 0.4333(4) 0.1681(13) 0.102(7) Uiso 0.176(5) 1 d PDU D 3
F13" F 0.7137(13) 0.4326(4) 0.0268(12) 0.060(5) Uiso 0.176(5) 1 d PDU D 3
F14" F 0.7107(18) 0.4912(4) 0.0242(13) 0.119(8) Uiso 0.176(5) 1 d PDU D 3
F15" F 0.8690(13) 0.4925(4) 0.1689(13) 0.061(4) Uiso 0.176(5) 1 d PDU D 3
F16" F 0.7214(14) 0.4623(4) 0.1725(13) 0.063(5) Uiso 0.176(5) 1 d PDU D 3
C70 C 0.0555(6) 0.3952(2) 0.3331(6) 0.067(2) Uani 0.829(6) 1 d PDU E 1
H70A H 0.0484 0.4099 0.2700 0.080 Uiso 0.829(6) 1 calc PR E 1
H70B H -0.0113 0.3790 0.3129 0.080 Uiso 0.829(6) 1 calc PR E 1
Cl1 Cl 0.1830(2) 0.37038(7) 0.36939(19) 0.0872(9) Uani 0.829(6) 1 d PDU E 1
Cl2 Cl 0.05260(19) 0.42272(5) 0.43681(14) 0.0634(5) Uani 0.829(6) 1 d PDU E 1
C70' C 0.023(2) 0.3882(11) 0.317(4) 0.070(9) Uiso 0.171(6) 1 d PDU E 2
H70C H -0.0409 0.3755 0.3279 0.084 Uiso 0.171(6) 1 calc PR E 2
H70D H -0.0081 0.4020 0.2502 0.084 Uiso 0.171(6) 1 calc PR E 2
Cl1' Cl 0.1271(14) 0.3578(4) 0.3086(15) 0.118(4) Uiso 0.171(6) 1 d PDU E 2
Cl2' Cl 0.0903(14) 0.4168(4) 0.4257(13) 0.107(4) Uiso 0.171(6) 1 d PDU E 2
C80 C 0.0253(8) 0.3954(3) -0.0294(6) 0.072(3) Uani 0.530(3) 1 d PD F 1
H80A H 0.0049 0.3781 -0.0885 0.087 Uiso 0.530(3) 1 calc PR F 1
H80B H -0.0456 0.4084 -0.0346 0.087 Uiso 0.530(3) 1 calc PR F 1
Cl3 Cl 0.0802(5) 0.37290(12) 0.0945(4) 0.0774(11) Uani 0.530(3) 1 d PDU F 1
Cl4 Cl 0.1247(4) 0.42457(10) -0.0418(3) 0.0904(10) Uani 0.530(3) 1 d PDU F 1
C80' C 0.084(2) 0.4012(7) -0.0831(15) 0.048(7) Uiso 0.137(3) 1 d PD G 2
H80C H 0.1196 0.3806 -0.1038 0.057 Uiso 0.137(3) 1 calc PR G 2
H80D H 0.0193 0.4099 -0.1464 0.057 Uiso 0.137(3) 1 calc PR G 2
Cl3' Cl 0.0372(12) 0.3908(4) 0.0203(12) 0.090(2) Uiso 0.137(3) 1 d PDU G 2
Cl4' Cl 0.1839(13) 0.4342(4) -0.0277(12) 0.095(2) Uiso 0.137(3) 1 d PDU G 2
C80" C 0.102(6) 0.4128(17) 0.100(5) 0.069(16) Uiso 0.083(4) 1 d P H 3
H80E H 0.0526 0.4253 0.1323 0.082 Uiso 0.083(4) 1 calc PR H 3
H80F H 0.1830 0.4193 0.1392 0.082 Uiso 0.083(4) 1 calc PR H 3
Cl3" Cl 0.082(4) 0.3642(9) 0.105(3) 0.074(3) Uiso 0.083(4) 1 d PU H 3
Cl4" Cl 0.060(2) 0.4238(6) -0.0364(19) 0.088(3) Uiso 0.083(4) 1 d PU H 3
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'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Ru Ru -1.2594 0.8363 '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
C24 Ru C15 95.14(11) . . ?
C24 Ru P1 85.54(8) . . ?
C15 Ru P1 85.99(7) . . ?
C24 Ru P2 89.07(8) . . ?
C15 Ru P2 86.82(7) . . ?
P1 Ru P2 170.59(2) . . ?
C24 Ru S3 171.53(9) . . ?
C15 Ru S3 93.30(7) . . ?
P1 Ru S3 95.83(2) . . ?
P2 Ru S3 90.64(2) . . ?
C24 Ru S1 101.62(9) . . ?
C15 Ru S1 162.54(7) . . ?
P1 Ru S1 90.41(2) . . ?
P2 Ru S1 98.23(2) . . ?
S3 Ru S1 70.05(2) . . ?
C25 P1 C31 105.77(12) . . ?
C25 P1 C37 103.11(12) . . ?
C31 P1 C37 98.97(12) . . ?
C25 P1 Ru 117.07(9) . . ?
C31 P1 Ru 115.94(9) . . ?
C37 P1 Ru 113.73(8) . . ?
C49 P2 C55 103.19(12) . . ?
C49 P2 C43 102.40(12) . . ?
C55 P2 C43 100.46(12) . . ?
C49 P2 Ru 117.00(9) . . ?
C55 P2 Ru 117.72(9) . . ?
C43 P2 Ru 113.69(9) . . ?
C2 S1 Ru 87.27(9) . . ?
C4 C2 S1 120.3(3) . . ?
C4' C2 S1 125.4(5) . . ?
C4 C2 S3 124.3(3) . . ?
C4' C2 S3 119.0(5) . . ?
S1 C2 S3 115.39(15) . . ?
C2 S3 Ru 87.28(9) . . ?
N5 C4 N8 107.5(4) . . ?
N5 C4 C2 127.7(4) . . ?
N8 C4 C2 124.8(4) . . ?
C4 N5 C6 108.7(4) . . ?
C4 N5 C9 127.3(4) . . ?
C6 N5 C9 123.9(4) . . ?
C7 C6 N5 107.9(4) . . ?
C6 C7 N8 107.5(4) . . ?
C4 N8 C7 108.4(4) . . ?
C4 N8 C12 126.9(5) . . ?
C7 N8 C12 124.7(5) . . ?
C10 C9 N5 111.3(4) . . ?
C10 C9 C11 113.7(6) . . ?
N5 C9 C11 106.4(4) . . ?
N8 C12 C13 109.3(6) . . ?
N8 C12 C14 108.7(5) . . ?
C13 C12 C14 113.5(6) . . ?
N8' C4' N5' 107.1(11) . . ?
N8' C4' C2 125.7(11) . . ?
N5' C4' C2 127.2(11) . . ?
C4' N5' C6' 108.3(11) . . ?
C4' N5' C9' 128.7(12) . . ?
C6' N5' C9' 123.0(12) . . ?
C7' C6' N5' 108.3(14) . . ?
C6' C7' N8' 107.1(15) . . ?
C4' N8' C7' 109.2(13) . . ?
C4' N8' C12' 125.6(16) . . ?
C7' N8' C12' 125.2(16) . . ?
C10' C9' N5' 112.4(11) . . ?
C10' C9' C11' 113.0(14) . . ?
N5' C9' C11' 109.6(11) . . ?
N8' C12' C14' 109.2(15) . . ?
N8' C12' C13' 109.1(17) . . ?
C14' C12' C13' 114(2) . . ?
C16 C15 Ru 126.59(19) . . ?
C15 C16 C17 126.7(2) . . ?
C22 C17 C18 117.3(2) . . ?
C22 C17 C16 119.2(2) . . ?
C18 C17 C16 123.5(2) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C20 121.7(3) . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C23 121.4(3) . . ?
C19 C20 C23 121.1(3) . . ?
C20 C21 C22 121.3(3) . . ?
C21 C22 C17 121.4(3) . . ?
O24 C24 Ru 178.2(2) . . ?
C30 C25 C26 118.7(2) . . ?
C30 C25 P1 123.2(2) . . ?
C26 C25 P1 118.1(2) . . ?
C27 C26 C25 120.7(3) . . ?
C28 C27 C26 120.1(3) . . ?
C29 C28 C27 119.6(3) . . ?
C28 C29 C30 120.9(3) . . ?
C29 C30 C25 119.9(3) . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 P1 121.6(2) . . ?
C36 C31 P1 119.7(2) . . ?
C33 C32 C31 120.8(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 119.7(3) . . ?
C36 C35 C34 120.3(3) . . ?
C35 C36 C31 120.6(3) . . ?
C42 C37 C38 118.2(2) . . ?
C42 C37 P1 123.2(2) . . ?
C38 C37 P1 118.5(2) . . ?
C39 C38 C37 120.7(3) . . ?
C40 C39 C38 120.9(3) . . ?
C39 C40 C41 119.0(3) . . ?
C40 C41 C42 120.3(3) . . ?
C37 C42 C41 120.9(3) . . ?
C44 C43 C48 118.4(3) . . ?
C44 C43 P2 120.8(2) . . ?
C48 C43 P2 120.7(2) . . ?
C45 C44 C43 120.8(3) . . ?
C46 C45 C44 120.1(3) . . ?
C47 C46 C45 119.6(3) . . ?
C46 C47 C48 120.7(3) . . ?
C47 C48 C43 120.4(3) . . ?
C54 C49 C50 118.4(3) . . ?
C54 C49 P2 121.0(2) . . ?
C50 C49 P2 120.5(2) . . ?
C51 C50 C49 120.5(3) . . ?
C52 C51 C50 120.4(3) . . ?
C51 C52 C53 119.7(3) . . ?
C52 C53 C54 120.3(3) . . ?
C49 C54 C53 120.6(3) . . ?
C60 C55 C56 118.5(3) . . ?
C60 C55 P2 118.3(2) . . ?
C56 C55 P2 122.9(2) . . ?
C57 C56 C55 120.3(3) . . ?
C58 C57 C56 120.4(3) . . ?
C57 C58 C59 120.1(3) . . ?
C58 C59 C60 120.0(3) . . ?
C55 C60 C59 120.8(3) . . ?
F14 P10 F16 90.3(4) . . ?
F14 P10 F15 90.7(4) . . ?
F16 P10 F15 92.0(4) . . ?
F14 P10 F11 92.4(4) . . ?
F16 P10 F11 176.5(4) . . ?
F15 P10 F11 90.3(4) . . ?
F14 P10 F13 91.8(4) . . ?
F16 P10 F13 89.7(4) . . ?
F15 P10 F13 176.9(5) . . ?
F11 P10 F13 87.9(4) . . ?
F14 P10 F12 179.6(4) . . ?
F16 P10 F12 89.5(3) . . ?
F15 P10 F12 89.0(4) . . ?
F11 P10 F12 87.8(3) . . ?
F13 P10 F12 88.5(3) . . ?
F12' P10' F11' 92.9(8) . . ?
F12' P10' F13' 91.7(8) . . ?
F11' P10' F13' 92.9(8) . . ?
F12' P10' F15' 91.2(8) . . ?
F11' P10' F15' 91.0(7) . . ?
F13' P10' F15' 175.0(9) . . ?
F12' P10' F14' 178.3(9) . . ?
F11' P10' F14' 88.5(7) . . ?
F13' P10' F14' 89.2(7) . . ?
F15' P10' F14' 87.8(7) . . ?
F12' P10' F16' 90.9(8) . . ?
F11' P10' F16' 175.9(9) . . ?
F13' P10' F16' 88.6(7) . . ?
F15' P10' F16' 87.4(7) . . ?
F14' P10' F16' 87.7(7) . . ?
F11" P10" F12" 90.2(8) . . ?
F11" P10" F13" 92.4(8) . . ?
F12" P10" F13" 90.0(8) . . ?
F11" P10" F15" 90.8(8) . . ?
F12" P10" F15" 91.3(8) . . ?
F13" P10" F15" 176.5(10) . . ?
F11" P10" F14" 90.7(8) . . ?
F12" P10" F14" 179.1(11) . . ?
F13" P10" F14" 89.7(8) . . ?
F15" P10" F14" 88.9(8) . . ?
F11" P10" F16" 177.6(10) . . ?
F12" P10" F16" 89.6(8) . . ?
F13" P10" F16" 89.9(8) . . ?
F15" P10" F16" 86.9(7) . . ?
F14" P10" F16" 89.6(8) . . ?
Cl2 C70 Cl1 112.0(4) . . ?
Cl1' C70' Cl2' 108.5(14) . . ?
Cl4 C80 Cl3 110.8(4) . . ?
Cl4' C80' Cl3' 102.5(9) . . ?
Cl4" C80" Cl3" 106(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
Ru C24 1.849(3) . ?
Ru C15 2.078(2) . ?
Ru P1 2.3752(6) . ?
Ru P2 2.3974(7) . ?
Ru S3 2.4682(7) . ?
Ru S1 2.4713(7) . ?
P1 C25 1.825(3) . ?
P1 C31 1.835(3) . ?
P1 C37 1.843(3) . ?
P2 C49 1.828(3) . ?
P2 C55 1.832(3) . ?
P2 C43 1.846(3) . ?
S1 C2 1.675(3) . ?
C2 C4 1.461(4) . ?
C2 C4' 1.468(10) . ?
C2 S3 1.679(3) . ?
C4 N5 1.338(5) . ?
C4 N8 1.352(5) . ?
N5 C6 1.375(5) . ?
N5 C9 1.481(5) . ?
C6 C7 1.331(6) . ?
C7 N8 1.378(5) . ?
N8 C12 1.482(6) . ?
C9 C10 1.473(9) . ?
C9 C11 1.529(8) . ?
C12 C13 1.519(7) . ?
C12 C14 1.528(6) . ?
C4' N8' 1.347(13) . ?
C4' N5' 1.354(13) . ?
N5' C6' 1.372(14) . ?
N5' C9' 1.492(14) . ?
C6' C7' 1.339(16) . ?
C7' N8' 1.374(15) . ?
N8' C12' 1.484(15) . ?
C9' C10' 1.459(16) . ?
C9' C11' 1.532(16) . ?
C12' C14' 1.518(16) . ?
C12' C13' 1.519(16) . ?
C15 C16 1.346(3) . ?
C16 C17 1.477(4) . ?
C17 C22 1.397(4) . ?
C17 C18 1.398(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.391(4) . ?
C20 C21 1.384(4) . ?
C20 C23 1.514(4) . ?
C21 C22 1.388(4) . ?
C24 O24 1.144(3) . ?
C25 C30 1.397(4) . ?
C25 C26 1.399(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.387(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.395(4) . ?
C31 C32 1.396(4) . ?
C31 C36 1.402(4) . ?
C32 C33 1.392(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.390(5) . ?
C35 C36 1.387(4) . ?
C37 C42 1.384(4) . ?
C37 C38 1.397(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.376(4) . ?
C40 C41 1.388(5) . ?
C41 C42 1.393(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.399(4) . ?
C44 C45 1.390(4) . ?
C45 C46 1.385(5) . ?
C46 C47 1.378(5) . ?
C47 C48 1.387(4) . ?
C49 C54 1.391(4) . ?
C49 C50 1.400(4) . ?
C50 C51 1.390(4) . ?
C51 C52 1.376(5) . ?
C52 C53 1.383(5) . ?
C53 C54 1.392(4) . ?
C55 C60 1.389(4) . ?
C55 C56 1.399(4) . ?
C56 C57 1.393(4) . ?
C57 C58 1.374(5) . ?
C58 C59 1.381(5) . ?
C59 C60 1.392(4) . ?
P10 F14 1.557(6) . ?
P10 F16 1.559(4) . ?
P10 F15 1.563(6) . ?
P10 F11 1.568(5) . ?
P10 F13 1.575(5) . ?
P10 F12 1.622(5) . ?
P10' F12' 1.546(11) . ?
P10' F11' 1.552(12) . ?
P10' F13' 1.570(12) . ?
P10' F15' 1.579(11) . ?
P10' F14' 1.593(11) . ?
P10' F16' 1.599(12) . ?
P10" F11" 1.557(12) . ?
P10" F12" 1.558(12) . ?
P10" F13" 1.562(12) . ?
P10" F15" 1.579(12) . ?
P10" F14" 1.580(12) . ?
P10" F16" 1.595(12) . ?
C70 Cl2 1.752(7) . ?
C70 Cl1 1.756(6) . ?
C70' Cl1' 1.765(17) . ?
C70' Cl2' 1.766(17) . ?
C80 Cl4 1.711(8) . ?
C80 Cl3 1.775(7) . ?
C80' Cl4' 1.733(10) . ?
C80' Cl3' 1.736(10) . ?
C80" Cl4" 1.77(7) . ?
C80" Cl3" 1.86(7) . ?
