#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/75/4067598.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_4067598
loop_
_publ_author_name
'Mutoh, Yuichiro'
'Kozono, Naoki'
'Araki, Miho'
'Tsuchida, Noriko'
'Takano, Keiko'
'Ishii, Youichi'
_publ_section_title
;
 Ruthenium Seleno- and Tellurocarbonyl Complexes: Selenium and Tellurium
 Atom Transfer to a Terminal Carbido Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              519
_journal_paper_doi               10.1021/om901029w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C40 H59 Cl2 N2 P Ru S '
_chemical_formula_sum            'C40 H59 Cl2 N2 P Ru S'
_chemical_formula_weight         802.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.7138(19)
_cell_length_b                   16.058(2)
_cell_length_c                   18.424(3)
_cell_measurement_reflns_used    13486
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4057.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4133 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9258
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                8155
_reflns_number_total             9258
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om901029w_si_002.cif
_cod_data_source_block           2-CS_CSPCy3
_cod_original_cell_volume        4057.4(10)
_cod_original_formula_sum        'C40 H59 Cl2 N2 P Ru S '
_cod_database_code               4067598
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.31128(2) 0.70852(2) 0.171553(17) 0.00945(6) Uani 1.00 1 d .
Cl(1) Cl 0.38475(7) 0.80942(7) 0.09538(5) 0.0153(2) Uani 1.00 1 d .
Cl(2) Cl 0.21580(6) 0.63436(7) 0.25698(5) 0.0162(2) Uani 1.00 1 d .
S(1) S 0.46172(7) 0.55875(8) 0.11885(6) 0.0188(2) Uani 1.00 1 d .
P(1) P 0.41721(7) 0.74908(7) 0.26990(6) 0.0112(2) Uani 1.00 1 d .
N(1) N 0.1285(2) 0.7525(2) 0.08557(18) 0.0149(7) Uani 1.00 1 d .
N(2) N 0.1768(2) 0.6301(2) 0.05199(17) 0.0144(7) Uani 1.00 1 d .
C(1) C 0.3890(2) 0.6288(2) 0.1448(2) 0.0120(8) Uani 1.00 1 d .
C(2) C 0.1978(2) 0.6947(2) 0.09485(19) 0.0105(8) Uani 1.00 1 d .
C(3) C 0.0517(3) 0.7271(2) 0.0326(2) 0.0250(11) Uani 1.00 1 d .
C(4) C 0.0911(2) 0.6453(3) 0.0048(2) 0.0225(10) Uani 1.00 1 d .
C(5) C 0.1186(2) 0.8325(2) 0.1175(2) 0.0137(9) Uani 1.00 1 d .
C(6) C 0.0627(2) 0.8423(2) 0.1804(2) 0.0173(9) Uani 1.00 1 d .
C(7) C 0.0447(2) 0.9213(3) 0.2064(2) 0.0204(10) Uani 1.00 1 d .
C(8) C 0.0810(2) 0.9910(3) 0.1726(2) 0.0265(11) Uani 1.00 1 d .
C(9) C 0.1348(2) 0.9813(3) 0.1092(2) 0.0250(11) Uani 1.00 1 d .
C(10) C 0.1531(2) 0.9023(3) 0.0800(2) 0.0180(10) Uani 1.00 1 d .
C(11) C 0.0177(3) 0.7671(3) 0.2182(2) 0.0312(13) Uani 1.00 1 d .
C(12) C 0.0612(3) 1.0782(3) 0.2023(2) 0.0408(15) Uani 1.00 1 d .
C(13) C 0.2015(3) 0.8952(3) 0.0069(2) 0.0260(11) Uani 1.00 1 d .
C(14) C 0.2329(2) 0.5572(2) 0.0353(2) 0.0131(9) Uani 1.00 1 d .
C(15) C 0.2077(2) 0.4816(2) 0.0666(2) 0.0143(9) Uani 1.00 1 d .
C(16) C 0.2559(2) 0.4099(3) 0.0435(2) 0.0190(10) Uani 1.00 1 d .
C(17) C 0.3253(2) 0.4121(2) -0.0101(2) 0.0175(9) Uani 1.00 1 d .
C(18) C 0.3492(2) 0.4883(3) -0.0398(2) 0.0175(9) Uani 1.00 1 d .
C(19) C 0.3045(2) 0.5617(2) -0.0183(2) 0.0141(8) Uani 1.00 1 d .
C(20) C 0.1281(2) 0.4765(3) 0.1244(2) 0.0210(10) Uani 1.00 1 d .
C(21) C 0.3747(3) 0.3344(3) -0.0361(2) 0.0274(11) Uani 1.00 1 d .
C(22) C 0.3366(2) 0.6444(3) -0.0483(2) 0.0230(10) Uani 1.00 1 d .
C(23) C 0.3613(2) 0.8409(2) 0.3154(2) 0.0137(9) Uani 1.00 1 d .
C(24) C 0.2788(2) 0.8210(2) 0.3687(2) 0.0193(10) Uani 1.00 1 d .
C(25) C 0.2464(3) 0.8994(3) 0.4073(2) 0.0243(11) Uani 1.00 1 d .
C(26) C 0.2128(2) 0.9667(3) 0.3532(2) 0.0271(11) Uani 1.00 1 d .
C(27) C 0.2916(2) 0.9864(3) 0.2974(2) 0.0242(11) Uani 1.00 1 d .
C(28) C 0.3277(2) 0.9065(2) 0.2606(2) 0.0161(9) Uani 1.00 1 d .
C(29) C 0.5396(2) 0.7860(2) 0.2400(2) 0.0121(8) Uani 1.00 1 d .
C(30) C 0.5842(2) 0.8592(3) 0.2814(2) 0.0197(10) Uani 1.00 1 d .
C(31) C 0.6795(2) 0.8888(2) 0.2460(2) 0.0190(9) Uani 1.00 1 d .
C(32) C 0.7525(2) 0.8166(3) 0.2401(2) 0.0220(11) Uani 1.00 1 d .
C(33) C 0.7080(2) 0.7447(3) 0.1990(2) 0.0197(10) Uani 1.00 1 d .
C(34) C 0.6137(2) 0.7148(2) 0.2333(2) 0.0143(8) Uani 1.00 1 d .
C(35) C 0.4310(2) 0.6732(2) 0.3444(2) 0.0137(9) Uani 1.00 1 d .
C(36) C 0.4955(2) 0.7064(3) 0.4075(2) 0.0159(9) Uani 1.00 1 d .
C(37) C 0.4966(3) 0.6438(3) 0.4708(2) 0.0221(11) Uani 1.00 1 d .
C(38) C 0.5299(3) 0.5585(2) 0.4462(2) 0.0210(10) Uani 1.00 1 d .
C(39) C 0.4631(2) 0.5245(2) 0.3868(2) 0.0190(9) Uani 1.00 1 d .
C(40) C 0.4607(2) 0.5847(2) 0.3212(2) 0.0147(9) Uani 1.00 1 d .
H(1) H 0.0452 0.7683 -0.0071 0.030 Uiso 1.00 1 c R
H(2) H -0.0122 0.7197 0.0567 0.030 Uiso 1.00 1 c R
H(3) H 0.0422 0.6004 0.0100 0.027 Uiso 1.00 1 c R
H(4) H 0.1106 0.6497 -0.0468 0.027 Uiso 1.00 1 c R
H(5) H 0.0060 0.9277 0.2488 0.024 Uiso 1.00 1 c R
H(6) H 0.1596 1.0292 0.0852 0.030 Uiso 1.00 1 c R
H(7) H -0.0474 0.7567 0.1983 0.037 Uiso 1.00 1 c R
H(8) H 0.0126 0.7782 0.2704 0.037 Uiso 1.00 1 c R
H(9) H 0.0590 0.7182 0.2103 0.037 Uiso 1.00 1 c R
H(10) H 0.0012 1.1001 0.1807 0.049 Uiso 1.00 1 c R
H(11) H 0.1159 1.1150 0.1900 0.049 Uiso 1.00 1 c R
H(12) H 0.0540 1.0755 0.2551 0.049 Uiso 1.00 1 c R
H(13) H 0.2719 0.8879 0.0135 0.031 Uiso 1.00 1 c R
H(14) H 0.1892 0.9459 -0.0211 0.031 Uiso 1.00 1 c R
H(15) H 0.1749 0.8470 -0.0191 0.031 Uiso 1.00 1 c R
H(16) H 0.2402 0.3581 0.0655 0.023 Uiso 1.00 1 c R
H(17) H 0.3980 0.4905 -0.0763 0.021 Uiso 1.00 1 c R
H(18) H 0.1573 0.4838 0.1726 0.025 Uiso 1.00 1 c R
H(19) H 0.0961 0.4221 0.1218 0.025 Uiso 1.00 1 c R
H(20) H 0.0799 0.5206 0.1160 0.025 Uiso 1.00 1 c R
H(21) H 0.4336 0.3246 -0.0073 0.033 Uiso 1.00 1 c R
H(22) H 0.3925 0.3408 -0.0873 0.033 Uiso 1.00 1 c R
H(23) H 0.3302 0.2870 -0.0308 0.033 Uiso 1.00 1 c R
H(24) H 0.2960 0.6589 -0.0903 0.028 Uiso 1.00 1 c R
H(25) H 0.4050 0.6409 -0.0634 0.028 Uiso 1.00 1 c R
H(26) H 0.3297 0.6874 -0.0109 0.028 Uiso 1.00 1 c R
H(27) H 0.4144 0.8674 0.3447 0.016 Uiso 1.00 1 c R
H(28) H 0.2230 0.7965 0.3420 0.023 Uiso 1.00 1 c R
H(29) H 0.3016 0.7797 0.4048 0.023 Uiso 1.00 1 c R
H(30) H 0.3010 0.9214 0.4366 0.029 Uiso 1.00 1 c R
H(31) H 0.1920 0.8859 0.4406 0.029 Uiso 1.00 1 c R
H(32) H 0.1535 0.9471 0.3277 0.033 Uiso 1.00 1 c R
H(33) H 0.1959 1.0180 0.3801 0.033 Uiso 1.00 1 c R
H(34) H 0.3469 1.0146 0.3216 0.029 Uiso 1.00 1 c R
H(35) H 0.2650 1.0248 0.2602 0.029 Uiso 1.00 1 c R
H(36) H 0.2745 0.8831 0.2307 0.019 Uiso 1.00 1 c R
H(37) H 0.3827 0.9204 0.2279 0.019 Uiso 1.00 1 c R
H(38) H 0.5298 0.8068 0.1894 0.015 Uiso 1.00 1 c R
H(39) H 0.5974 0.8421 0.3321 0.024 Uiso 1.00 1 c R
H(40) H 0.5371 0.9059 0.2826 0.024 Uiso 1.00 1 c R
H(41) H 0.6655 0.9110 0.1970 0.023 Uiso 1.00 1 c R
H(42) H 0.7083 0.9342 0.2754 0.023 Uiso 1.00 1 c R
H(43) H 0.8120 0.8359 0.2147 0.026 Uiso 1.00 1 c R
H(44) H 0.7715 0.7980 0.2893 0.026 Uiso 1.00 1 c R
H(45) H 0.7551 0.6980 0.1975 0.024 Uiso 1.00 1 c R
H(46) H 0.6949 0.7622 0.1484 0.024 Uiso 1.00 1 c R
H(47) H 0.6276 0.6918 0.2820 0.017 Uiso 1.00 1 c R
H(48) H 0.5855 0.6697 0.2032 0.017 Uiso 1.00 1 c R
H(49) H 0.3642 0.6671 0.3657 0.016 Uiso 1.00 1 c R
H(50) H 0.5628 0.7154 0.3899 0.019 Uiso 1.00 1 c R
H(51) H 0.4696 0.7604 0.4247 0.019 Uiso 1.00 1 c R
H(52) H 0.5410 0.6644 0.5092 0.027 Uiso 1.00 1 c R
H(53) H 0.4304 0.6396 0.4918 0.027 Uiso 1.00 1 c R
H(54) H 0.5296 0.5199 0.4881 0.025 Uiso 1.00 1 c R
H(55) H 0.5975 0.5620 0.4276 0.025 Uiso 1.00 1 c R
H(56) H 0.3964 0.5174 0.4063 0.023 Uiso 1.00 1 c R
H(57) H 0.4870 0.4692 0.3708 0.023 Uiso 1.00 1 c R
H(58) H 0.5260 0.5864 0.2983 0.018 Uiso 1.00 1 c R
H(59) H 0.4137 0.5636 0.2847 0.018 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
Cl(1) Ru(1) Cl(2) 166.62(3) yes
Cl(1) Ru(1) P(1) 90.24(3) yes
Cl(1) Ru(1) C(1) 94.28(13) yes
Cl(1) Ru(1) C(2) 89.37(10) yes
Cl(2) Ru(1) P(1) 88.25(3) yes
Cl(2) Ru(1) C(1) 99.06(13) yes
Cl(2) Ru(1) C(2) 89.10(10) yes
P(1) Ru(1) C(1) 92.44(12) yes
P(1) Ru(1) C(2) 166.90(10) yes
C(1) Ru(1) C(2) 100.64(15) yes
Ru(1) P(1) C(23) 107.72(12) yes
Ru(1) P(1) C(29) 113.98(12) yes
Ru(1) P(1) C(35) 116.23(13) yes
C(23) P(1) C(29) 104.59(18) yes
C(23) P(1) C(35) 103.29(18) yes
C(29) P(1) C(35) 109.77(17) yes
C(2) N(1) C(3) 113.2(3) yes
C(2) N(1) C(5) 129.9(3) yes
C(3) N(1) C(5) 116.9(3) yes
C(2) N(2) C(4) 112.9(3) yes
C(2) N(2) C(14) 130.2(3) yes
C(4) N(2) C(14) 115.8(3) yes
Ru(1) C(1) S(1) 178.0(2) yes
Ru(1) C(2) N(1) 122.3(2) yes
Ru(1) C(2) N(2) 129.5(2) yes
N(1) C(2) N(2) 108.1(3) yes
N(1) C(3) C(4) 102.0(3) yes
N(2) C(4) C(3) 103.2(3) yes
N(1) C(5) C(6) 119.9(3) yes
N(1) C(5) C(10) 119.2(3) yes
C(6) C(5) C(10) 120.3(4) yes
C(5) C(6) C(7) 119.4(4) yes
C(5) C(6) C(11) 120.8(4) yes
C(7) C(6) C(11) 119.8(3) yes
C(6) C(7) C(8) 121.8(4) yes
C(7) C(8) C(9) 118.7(4) yes
C(7) C(8) C(12) 121.4(4) yes
C(9) C(8) C(12) 119.9(4) yes
C(8) C(9) C(10) 121.3(4) yes
C(5) C(10) C(9) 118.3(3) yes
C(5) C(10) C(13) 122.0(4) yes
C(9) C(10) C(13) 119.4(4) yes
N(2) C(14) C(15) 119.4(3) yes
N(2) C(14) C(19) 119.2(3) yes
C(15) C(14) C(19) 121.0(3) yes
C(14) C(15) C(16) 118.5(3) yes
C(14) C(15) C(20) 120.9(3) yes
C(16) C(15) C(20) 120.6(3) yes
C(15) C(16) C(17) 121.9(4) yes
C(16) C(17) C(18) 118.2(4) yes
C(16) C(17) C(21) 121.6(4) yes
C(18) C(17) C(21) 120.3(3) yes
C(17) C(18) C(19) 122.4(3) yes
C(14) C(19) C(18) 118.0(3) yes
C(14) C(19) C(22) 120.8(3) yes
C(18) C(19) C(22) 121.1(3) yes
P(1) C(23) C(24) 115.3(3) yes
P(1) C(23) C(28) 111.9(2) yes
C(24) C(23) C(28) 110.1(3) yes
C(23) C(24) C(25) 110.2(3) yes
C(24) C(25) C(26) 111.6(3) yes
C(25) C(26) C(27) 111.7(3) yes
C(26) C(27) C(28) 110.6(3) yes
C(23) C(28) C(27) 112.5(3) yes
P(1) C(29) C(30) 117.2(2) yes
P(1) C(29) C(34) 112.5(2) yes
C(30) C(29) C(34) 110.4(2) yes
C(29) C(30) C(31) 111.5(3) yes
C(30) C(31) C(32) 110.6(3) yes
C(31) C(32) C(33) 110.4(3) yes
C(32) C(33) C(34) 112.2(3) yes
C(29) C(34) C(33) 111.3(3) yes
P(1) C(35) C(36) 112.8(2) yes
P(1) C(35) C(40) 115.4(2) yes
C(36) C(35) C(40) 112.0(3) yes
C(35) C(36) C(37) 110.4(3) yes
C(36) C(37) C(38) 111.6(3) yes
C(37) C(38) C(39) 110.9(3) yes
C(38) C(39) C(40) 110.5(3) yes
C(35) C(40) C(39) 111.4(3) yes
N(1) C(3) H(1) 111.4 no
N(1) C(3) H(2) 111.4 no
C(4) C(3) H(1) 111.4 no
C(4) C(3) H(2) 111.4 no
H(1) C(3) H(2) 109.2 no
N(2) C(4) H(3) 111.1 no
N(2) C(4) H(4) 111.1 no
C(3) C(4) H(3) 111.1 no
C(3) C(4) H(4) 111.1 no
H(3) C(4) H(4) 109.1 no
C(6) C(7) H(5) 119.1 no
C(8) C(7) H(5) 119.1 no
C(8) C(9) H(6) 119.3 no
C(10) C(9) H(6) 119.3 no
C(6) C(11) H(7) 109.5 no
C(6) C(11) H(8) 109.5 no
C(6) C(11) H(9) 109.5 no
H(7) C(11) H(8) 109.5 no
H(7) C(11) H(9) 109.5 no
H(8) C(11) H(9) 109.5 no
C(8) C(12) H(10) 109.5 no
C(8) C(12) H(11) 109.5 no
C(8) C(12) H(12) 109.5 no
H(10) C(12) H(11) 109.5 no
H(10) C(12) H(12) 109.5 no
H(11) C(12) H(12) 109.5 no
C(10) C(13) H(13) 109.5 no
C(10) C(13) H(14) 109.5 no
C(10) C(13) H(15) 109.5 no
H(13) C(13) H(14) 109.5 no
H(13) C(13) H(15) 109.5 no
H(14) C(13) H(15) 109.5 no
C(15) C(16) H(16) 119.0 no
C(17) C(16) H(16) 119.0 no
C(17) C(18) H(17) 118.8 no
C(19) C(18) H(17) 118.8 no
C(15) C(20) H(18) 109.5 no
C(15) C(20) H(19) 109.5 no
C(15) C(20) H(20) 109.5 no
H(18) C(20) H(19) 109.5 no
H(18) C(20) H(20) 109.5 no
H(19) C(20) H(20) 109.5 no
C(17) C(21) H(21) 109.5 no
C(17) C(21) H(22) 109.5 no
C(17) C(21) H(23) 109.5 no
H(21) C(21) H(22) 109.5 no
H(21) C(21) H(23) 109.5 no
H(22) C(21) H(23) 109.5 no
C(19) C(22) H(24) 109.5 no
C(19) C(22) H(25) 109.5 no
C(19) C(22) H(26) 109.5 no
H(24) C(22) H(25) 109.5 no
H(24) C(22) H(26) 109.5 no
H(25) C(22) H(26) 109.5 no
P(1) C(23) H(27) 106.3 no
C(24) C(23) H(27) 106.3 no
C(28) C(23) H(27) 106.3 no
C(23) C(24) H(28) 109.6 no
C(23) C(24) H(29) 109.6 no
C(25) C(24) H(28) 109.6 no
C(25) C(24) H(29) 109.6 no
H(28) C(24) H(29) 108.1 no
C(24) C(25) H(30) 109.3 no
C(24) C(25) H(31) 109.3 no
C(26) C(25) H(30) 109.3 no
C(26) C(25) H(31) 109.3 no
H(30) C(25) H(31) 108.0 no
C(25) C(26) H(32) 109.3 no
C(25) C(26) H(33) 109.3 no
C(27) C(26) H(32) 109.3 no
C(27) C(26) H(33) 109.3 no
H(32) C(26) H(33) 107.9 no
C(26) C(27) H(34) 109.5 no
C(26) C(27) H(35) 109.5 no
C(28) C(27) H(34) 109.5 no
C(28) C(27) H(35) 109.5 no
H(34) C(27) H(35) 108.1 no
C(23) C(28) H(36) 109.1 no
C(23) C(28) H(37) 109.1 no
C(27) C(28) H(36) 109.1 no
C(27) C(28) H(37) 109.1 no
H(36) C(28) H(37) 107.8 no
P(1) C(29) H(38) 105.2 no
C(30) C(29) H(38) 105.2 no
C(34) C(29) H(38) 105.2 no
C(29) C(30) H(39) 109.3 no
C(29) C(30) H(40) 109.3 no
C(31) C(30) H(39) 109.3 no
C(31) C(30) H(40) 109.3 no
H(39) C(30) H(40) 108.0 no
C(30) C(31) H(41) 109.5 no
C(30) C(31) H(42) 109.5 no
C(32) C(31) H(41) 109.5 no
C(32) C(31) H(42) 109.5 no
H(41) C(31) H(42) 108.1 no
C(31) C(32) H(43) 109.6 no
C(31) C(32) H(44) 109.6 no
C(33) C(32) H(43) 109.6 no
C(33) C(32) H(44) 109.6 no
H(43) C(32) H(44) 108.1 no
C(32) C(33) H(45) 109.2 no
C(32) C(33) H(46) 109.2 no
C(34) C(33) H(45) 109.2 no
C(34) C(33) H(46) 109.2 no
H(45) C(33) H(46) 107.9 no
C(29) C(34) H(47) 109.4 no
C(29) C(34) H(48) 109.4 no
C(33) C(34) H(47) 109.4 no
C(33) C(34) H(48) 109.4 no
H(47) C(34) H(48) 108.0 no
P(1) C(35) H(49) 105.2 no
C(36) C(35) H(49) 105.2 no
C(40) C(35) H(49) 105.2 no
C(35) C(36) H(50) 109.6 no
C(35) C(36) H(51) 109.6 no
C(37) C(36) H(50) 109.6 no
C(37) C(36) H(51) 109.6 no
H(50) C(36) H(51) 108.1 no
C(36) C(37) H(52) 109.3 no
C(36) C(37) H(53) 109.3 no
C(38) C(37) H(52) 109.3 no
C(38) C(37) H(53) 109.3 no
H(52) C(37) H(53) 108.0 no
C(37) C(38) H(54) 109.4 no
C(37) C(38) H(55) 109.4 no
C(39) C(38) H(54) 109.5 no
C(39) C(38) H(55) 109.5 no
H(54) C(38) H(55) 108.0 no
C(38) C(39) H(56) 109.5 no
C(38) C(39) H(57) 109.6 no
C(40) C(39) H(56) 109.6 no
C(40) C(39) H(57) 109.6 no
H(56) C(39) H(57) 108.1 no
C(35) C(40) H(58) 109.4 no
C(35) C(40) H(59) 109.4 no
C(39) C(40) H(58) 109.3 no
C(39) C(40) H(59) 109.3 no
H(58) C(40) H(59) 108.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Cl(1) 2.3686(10) yes
Ru(1) Cl(2) 2.3685(9) yes
Ru(1) P(1) 2.4120(10) yes
Ru(1) C(1) 1.737(4) yes
Ru(1) C(2) 2.114(3) yes
S(1) C(1) 1.578(4) yes
P(1) C(23) 1.861(4) yes
P(1) C(29) 1.863(3) yes
P(1) C(35) 1.846(4) yes
N(1) C(2) 1.340(5) yes
N(1) C(3) 1.492(5) yes
N(1) C(5) 1.420(5) yes
N(2) C(2) 1.335(5) yes
N(2) C(4) 1.482(5) yes
N(2) C(14) 1.434(5) yes
C(3) C(4) 1.509(6) yes
C(5) C(6) 1.398(5) yes
C(5) C(10) 1.399(6) yes
C(6) C(7) 1.378(6) yes
C(6) C(11) 1.525(6) yes
C(7) C(8) 1.375(6) yes
C(8) C(9) 1.391(6) yes
C(8) C(12) 1.527(7) yes
C(9) C(10) 1.401(6) yes
C(10) C(13) 1.504(5) yes
C(14) C(15) 1.389(6) yes
C(14) C(19) 1.394(5) yes
C(15) C(16) 1.393(6) yes
C(15) C(20) 1.526(5) yes
C(16) C(17) 1.372(5) yes
C(17) C(18) 1.380(6) yes
C(17) C(21) 1.498(6) yes
C(18) C(19) 1.387(6) yes
C(19) C(22) 1.505(6) yes
C(23) C(24) 1.532(5) yes
C(23) C(28) 1.531(5) yes
C(24) C(25) 1.513(6) yes
C(25) C(26) 1.540(6) yes
C(26) C(27) 1.525(5) yes
C(27) C(28) 1.533(6) yes
C(29) C(30) 1.529(6) yes
C(29) C(34) 1.535(5) yes
C(30) C(31) 1.536(5) yes
C(31) C(32) 1.535(5) yes
C(32) C(33) 1.511(6) yes
C(33) C(34) 1.517(5) yes
C(35) C(36) 1.555(5) yes
C(35) C(40) 1.540(5) yes
C(36) C(37) 1.539(6) yes
C(37) C(38) 1.514(6) yes
C(38) C(39) 1.529(5) yes
C(39) C(40) 1.548(5) yes
C(3) H(1) 0.990 no
C(3) H(2) 0.990 no
C(4) H(3) 0.990 no
C(4) H(4) 0.990 no
C(7) H(5) 0.950 no
C(9) H(6) 0.950 no
C(11) H(7) 0.980 no
C(11) H(8) 0.980 no
C(11) H(9) 0.980 no
C(12) H(10) 0.980 no
C(12) H(11) 0.980 no
C(12) H(12) 0.980 no
C(13) H(13) 0.980 no
C(13) H(14) 0.980 no
C(13) H(15) 0.980 no
C(16) H(16) 0.950 no
C(18) H(17) 0.950 no
C(20) H(18) 0.980 no
C(20) H(19) 0.980 no
C(20) H(20) 0.980 no
C(21) H(21) 0.980 no
C(21) H(22) 0.980 no
C(21) H(23) 0.980 no
C(22) H(24) 0.980 no
C(22) H(25) 0.980 no
C(22) H(26) 0.980 no
C(23) H(27) 1.000 no
C(24) H(28) 0.990 no
C(24) H(29) 0.990 no
C(25) H(30) 0.990 no
C(25) H(31) 0.990 no
C(26) H(32) 0.990 no
C(26) H(33) 0.990 no
C(27) H(34) 0.990 no
C(27) H(35) 0.990 no
C(28) H(36) 0.990 no
C(28) H(37) 0.990 no
C(29) H(38) 1.000 no
C(30) H(39) 0.990 no
C(30) H(40) 0.990 no
C(31) H(41) 0.990 no
C(31) H(42) 0.990 no
C(32) H(43) 0.990 no
C(32) H(44) 0.990 no
C(33) H(45) 0.990 no
C(33) H(46) 0.990 no
C(34) H(47) 0.990 no
C(34) H(48) 0.990 no
C(35) H(49) 1.000 no
C(36) H(50) 0.990 no
C(36) H(51) 0.990 no
C(37) H(52) 0.990 no
C(37) H(53) 0.990 no
C(38) H(54) 0.990 no
C(38) H(55) 0.990 no
C(39) H(56) 0.990 no
C(39) H(57) 0.990 no
C(40) H(58) 0.990 no
C(40) H(59) 0.990 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Cl(1) Ru(1) P(1) C(23) 83.92(13)
Cl(1) Ru(1) P(1) C(29) -31.65(15)
Cl(1) Ru(1) P(1) C(35) -160.84(14)
Cl(1) Ru(1) C(2) N(1) -73.4(2)
Cl(1) Ru(1) C(2) N(2) 111.3(3)
Cl(2) Ru(1) P(1) C(23) -82.79(13)
Cl(2) Ru(1) P(1) C(29) 161.64(15)
Cl(2) Ru(1) P(1) C(35) 32.46(14)
Cl(2) Ru(1) C(2) N(1) 93.4(2)
Cl(2) Ru(1) C(2) N(2) -82.0(3)
C(1) Ru(1) P(1) C(23) 178.21(18)
C(1) Ru(1) P(1) C(29) 62.6(2)
C(1) Ru(1) P(1) C(35) -66.54(19)
P(1) Ru(1) C(2) N(1) 15.0(7)
P(1) Ru(1) C(2) N(2) -160.4(2)
C(2) Ru(1) P(1) C(23) -4.3(4)
C(2) Ru(1) P(1) C(29) -119.9(4)
C(2) Ru(1) P(1) C(35) 110.9(4)
C(1) Ru(1) C(2) N(1) -167.6(3)
C(1) Ru(1) C(2) N(2) 17.0(3)
Ru(1) P(1) C(23) C(24) 79.9(2)
Ru(1) P(1) C(23) C(28) -46.9(2)
Ru(1) P(1) C(29) C(30) 141.7(2)
Ru(1) P(1) C(29) C(34) -88.7(2)
Ru(1) P(1) C(35) C(36) -176.6(2)
Ru(1) P(1) C(35) C(40) 52.9(2)
C(23) P(1) C(29) C(30) 24.3(3)
C(23) P(1) C(29) C(34) 153.9(2)
C(29) P(1) C(23) C(24) -158.4(2)
C(29) P(1) C(23) C(28) 74.7(2)
C(23) P(1) C(35) C(36) -58.9(2)
C(23) P(1) C(35) C(40) 170.6(2)
C(35) P(1) C(23) C(24) -43.6(3)
C(35) P(1) C(23) C(28) -170.4(2)
C(29) P(1) C(35) C(36) 52.2(3)
C(29) P(1) C(35) C(40) -78.3(3)
C(35) P(1) C(29) C(30) -85.9(3)
C(35) P(1) C(29) C(34) 43.7(3)
C(2) N(1) C(3) C(4) -5.1(4)
C(3) N(1) C(2) Ru(1) -175.8(2)
C(3) N(1) C(2) N(2) 0.5(4)
C(2) N(1) C(5) C(6) -93.7(4)
C(2) N(1) C(5) C(10) 95.6(5)
C(5) N(1) C(2) Ru(1) 5.0(5)
C(5) N(1) C(2) N(2) -178.8(3)
C(3) N(1) C(5) C(6) 87.1(4)
C(3) N(1) C(5) C(10) -83.6(4)
C(5) N(1) C(3) C(4) 174.2(3)
C(2) N(2) C(4) C(3) -7.7(4)
C(4) N(2) C(2) Ru(1) -179.4(2)
C(4) N(2) C(2) N(1) 4.7(4)
C(2) N(2) C(14) C(15) 104.9(4)
C(2) N(2) C(14) C(19) -82.4(5)
C(14) N(2) C(2) Ru(1) -12.3(5)
C(14) N(2) C(2) N(1) 171.8(3)
C(4) N(2) C(14) C(15) -88.3(4)
C(4) N(2) C(14) C(19) 84.3(4)
C(14) N(2) C(4) C(3) -176.8(3)
N(1) C(3) C(4) N(2) 7.1(3)
N(1) C(5) C(6) C(7) -172.9(3)
N(1) C(5) C(6) C(11) 4.3(5)
N(1) C(5) C(10) C(9) 174.2(3)
N(1) C(5) C(10) C(13) -0.7(5)
C(6) C(5) C(10) C(9) 3.6(5)
C(6) C(5) C(10) C(13) -171.4(3)
C(10) C(5) C(6) C(7) -2.3(5)
C(10) C(5) C(6) C(11) 174.9(3)
C(5) C(6) C(7) C(8) -0.6(6)
C(11) C(6) C(7) C(8) -177.8(3)
C(6) C(7) C(8) C(9) 2.1(6)
C(6) C(7) C(8) C(12) -179.5(4)
C(7) C(8) C(9) C(10) -0.7(6)
C(12) C(8) C(9) C(10) -179.1(4)
C(8) C(9) C(10) C(5) -2.1(6)
C(8) C(9) C(10) C(13) 173.0(3)
N(2) C(14) C(15) C(16) 172.8(3)
N(2) C(14) C(15) C(20) -6.5(5)
N(2) C(14) C(19) C(18) -172.0(3)
N(2) C(14) C(19) C(22) 11.8(5)
C(15) C(14) C(19) C(18) 0.5(5)
C(15) C(14) C(19) C(22) -175.7(3)
C(19) C(14) C(15) C(16) 0.3(5)
C(19) C(14) C(15) C(20) -179.0(3)
C(14) C(15) C(16) C(17) -1.6(6)
C(20) C(15) C(16) C(17) 177.7(3)
C(15) C(16) C(17) C(18) 1.9(6)
C(15) C(16) C(17) C(21) -178.2(3)
C(16) C(17) C(18) C(19) -1.1(6)
C(21) C(17) C(18) C(19) 179.0(3)
C(17) C(18) C(19) C(14) -0.1(4)
C(17) C(18) C(19) C(22) 176.1(3)
P(1) C(23) C(24) C(25) 174.5(2)
P(1) C(23) C(28) C(27) -173.9(2)
C(24) C(23) C(28) C(27) 56.5(4)
C(28) C(23) C(24) C(25) -57.7(4)
C(23) C(24) C(25) C(26) 57.7(4)
C(24) C(25) C(26) C(27) -55.6(4)
C(25) C(26) C(27) C(28) 52.6(4)
C(26) C(27) C(28) C(23) -53.9(4)
P(1) C(29) C(30) C(31) -174.0(2)
P(1) C(29) C(34) C(33) 172.1(2)
C(30) C(29) C(34) C(33) -54.9(4)
C(34) C(29) C(30) C(31) 55.4(4)
C(29) C(30) C(31) C(32) -56.3(4)
C(30) C(31) C(32) C(33) 56.0(4)
C(31) C(32) C(33) C(34) -56.5(4)
C(32) C(33) C(34) C(29) 56.2(4)
P(1) C(35) C(36) C(37) 174.9(2)
P(1) C(35) C(40) C(39) -176.0(2)
C(36) C(35) C(40) C(39) 53.1(4)
C(40) C(35) C(36) C(37) -52.9(4)
C(35) C(36) C(37) C(38) 55.7(4)
C(36) C(37) C(38) C(39) -58.9(4)
C(37) C(38) C(39) C(40) 58.0(4)
C(38) C(39) C(40) C(35) -55.2(4)
