#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333276.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_4333276
loop_
_publ_author_name
'Kayaki, Yoshihito'
'Shimokawatoko, Yoshiki'
'Ikariya, Takao'
_publ_section_title
;
 Synthesis of ruthenium(II) complexes containing hydroxymethylphosphines
 and their catalytic activities for hydrogenation of supercritical carbon
 dioxide.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5791
_journal_page_last               5797
_journal_paper_doi               10.1021/ic700470n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C37 H43 Cl3 O2 P2 Ru '
_chemical_formula_sum            'C37 H43 Cl3 O2 P2 Ru'
_chemical_formula_weight         789.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.339(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.901(6)
_cell_length_b                   17.515(9)
_cell_length_c                   17.487(8)
_cell_measurement_reflns_used    11810
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3635(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9721
_diffrn_measured_fraction_theta_max 0.9721
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29079
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         7.94
_refine_diff_density_min         -3.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     449
_refine_ls_number_reflns         28562
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 1.4300σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                24103
_reflns_number_total             28562
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic700470nsup2.cif
_cod_data_source_block           '__CpRuDPHMP'
_cod_depositor_comments
'Adding full bibliography for 4333275--4333277.cif.'
_cod_original_cell_volume        3634.6(30)
_cod_original_formula_sum        'C37 H43 Cl3 O2 P2 Ru '
_cod_database_code               4333276
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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 0.22016(2) 0.166880(10) 0.595110(10) 0.02476(7) Uani 1.00 1 d .
Cl(1) Cl 0.22185(7) 0.02838(4) 0.56635(5) 0.0371(2) Uani 1.00 1 d .
Cl(2) Cl 0.16956(13) 0.04833(9) 0.99932(8) 0.0901(5) Uani 1.00 1 d .
Cl(3) Cl 0.3761(2) -0.00672(11) 1.07685(11) 0.1669(9) Uani 1.00 1 d .
P(1) P 0.30649(7) 0.13939(5) 0.71567(5) 0.0260(2) Uani 1.00 1 d .
P(2) P 0.03898(7) 0.15176(4) 0.63224(5) 0.0260(2) Uani 1.00 1 d .
O(1) O 0.3502(2) 0.0303(1) 0.8272(1) 0.0457(8) Uani 1.00 1 d .
O(2) O -0.1573(2) 0.0860(1) 0.56806(13) 0.0411(7) Uani 1.00 1 d .
C(1) C 0.2796(3) 0.0455(2) 0.7600(2) 0.0311(9) Uani 1.00 1 d .
C(2) C 0.2868(3) 0.2060(2) 0.7951(2) 0.0297(8) Uani 1.00 1 d .
C(3) C 0.3233(3) 0.2819(2) 0.7897(2) 0.0386(10) Uani 1.00 1 d .
C(4) C 0.2989(3) 0.3368(2) 0.8434(2) 0.0457(11) Uani 1.00 1 d .
C(5) C 0.2361(3) 0.3163(2) 0.9044(2) 0.0516(12) Uani 1.00 1 d .
C(6) C 0.2010(3) 0.2407(3) 0.9114(2) 0.0555(13) Uani 1.00 1 d .
C(7) C 0.2260(3) 0.1858(2) 0.8568(2) 0.0374(10) Uani 1.00 1 d .
C(8) C 0.4592(3) 0.1270(2) 0.7175(2) 0.0320(9) Uani 1.00 1 d .
C(9) C 0.4982(3) 0.0788(2) 0.6624(2) 0.0437(11) Uani 1.00 1 d .
C(10) C 0.6124(3) 0.0621(2) 0.6625(2) 0.0544(13) Uani 1.00 1 d .
C(11) C 0.6886(3) 0.0956(3) 0.7158(3) 0.059(1) Uani 1.00 1 d .
C(12) C 0.6525(3) 0.1433(3) 0.7697(2) 0.0541(13) Uani 1.00 1 d .
C(13) C 0.5376(3) 0.1592(2) 0.7711(2) 0.0432(11) Uani 1.00 1 d .
C(14) C -0.0492(3) 0.1118(2) 0.5503(2) 0.0361(9) Uani 1.00 1 d .
C(15) C 0.0045(2) 0.0837(2) 0.7074(2) 0.0268(8) Uani 1.00 1 d .
C(16) C 0.0024(3) 0.0062(2) 0.6924(2) 0.0324(9) Uani 1.00 1 d .
C(17) C -0.0229(3) -0.0458(2) 0.7473(2) 0.0413(10) Uani 1.00 1 d .
C(18) C -0.0440(3) -0.0210(2) 0.8192(2) 0.0476(11) Uani 1.00 1 d .
C(19) C -0.0432(3) 0.0577(2) 0.8364(2) 0.0448(11) Uani 1.00 1 d .
C(20) C -0.0186(3) 0.1099(2) 0.7803(2) 0.0359(9) Uani 1.00 1 d .
C(21) C -0.0381(3) 0.2364(2) 0.6625(2) 0.0323(9) Uani 1.00 1 d .
C(22) C 0.0210(3) 0.2910(2) 0.7085(2) 0.0400(10) Uani 1.00 1 d .
C(23) C -0.0337(4) 0.3529(2) 0.7363(2) 0.0531(13) Uani 1.00 1 d .
C(24) C -0.1490(4) 0.3614(2) 0.7184(2) 0.0563(13) Uani 1.00 1 d .
C(25) C -0.2075(3) 0.3086(2) 0.6737(3) 0.0545(13) Uani 1.00 1 d .
C(26) C -0.1534(3) 0.2470(2) 0.6462(2) 0.0417(10) Uani 1.00 1 d .
C(27) C 0.2534(3) 0.2888(2) 0.5663(2) 0.0372(9) Uani 1.00 1 d .
C(28) C 0.3550(3) 0.2469(2) 0.5562(2) 0.0381(10) Uani 1.00 1 d .
C(29) C 0.3328(3) 0.1905(2) 0.5002(2) 0.0378(10) Uani 1.00 1 d .
C(30) C 0.2158(3) 0.1971(2) 0.4719(2) 0.0410(10) Uani 1.00 1 d .
C(31) C 0.1674(3) 0.2587(2) 0.5102(2) 0.0394(10) Uani 1.00 1 d .
C(32) C 0.2432(4) 0.3645(2) 0.6071(2) 0.0557(13) Uani 1.00 1 d .
C(33) C 0.4709(3) 0.2692(2) 0.5900(2) 0.0532(12) Uani 1.00 1 d .
C(34) C 0.4154(4) 0.1396(2) 0.4675(2) 0.061(1) Uani 1.00 1 d .
C(35) C 0.1623(4) 0.1524(2) 0.4047(2) 0.0548(13) Uani 1.00 1 d .
C(36) C 0.0556(3) 0.2971(2) 0.4911(2) 0.0554(13) Uani 1.00 1 d .
C(37) C 0.3174(4) 0.0559(3) 1.0109(3) 0.084(2) Uani 1.00 1 d .
H(1) H 0.2039 0.0448 0.7737 0.037 Uiso 1.00 1 c R
H(2) H 0.2897 0.0069 0.7229 0.037 Uiso 1.00 1 c R
H(3) H 0.3657 0.2962 0.7481 0.046 Uiso 1.00 1 c R
H(4) H 0.3247 0.3878 0.8387 0.055 Uiso 1.00 1 c R
H(5) H 0.2175 0.3534 0.9410 0.062 Uiso 1.00 1 c R
H(6) H 0.1596 0.2264 0.9535 0.067 Uiso 1.00 1 c R
H(7) H 0.2014 0.1346 0.8621 0.045 Uiso 1.00 1 c R
H(8) H 0.4467 0.0567 0.6246 0.052 Uiso 1.00 1 c R
H(9) H 0.6381 0.0280 0.6254 0.066 Uiso 1.00 1 c R
H(10) H 0.7667 0.0846 0.7149 0.071 Uiso 1.00 1 c R
H(11) H 0.7052 0.1662 0.8063 0.065 Uiso 1.00 1 c R
H(12) H 0.5127 0.1923 0.8094 0.052 Uiso 1.00 1 c R
H(13) H -0.0100 0.0698 0.5305 0.043 Uiso 1.00 1 c R
H(14) H -0.0593 0.1503 0.5121 0.043 Uiso 1.00 1 c R
H(15) H 0.0192 -0.0116 0.6432 0.039 Uiso 1.00 1 c R
H(16) H -0.0259 -0.0988 0.7355 0.050 Uiso 1.00 1 c R
H(17) H -0.0596 -0.0572 0.8576 0.057 Uiso 1.00 1 c R
H(18) H -0.0589 0.0747 0.8861 0.054 Uiso 1.00 1 c R
H(19) H -0.0178 0.1630 0.7912 0.043 Uiso 1.00 1 c R
H(20) H 0.0996 0.2849 0.7208 0.048 Uiso 1.00 1 c R
H(21) H 0.0068 0.3896 0.7674 0.064 Uiso 1.00 1 c R
H(22) H -0.1872 0.4043 0.7371 0.068 Uiso 1.00 1 c R
H(23) H -0.2862 0.3148 0.6620 0.065 Uiso 1.00 1 c R
H(24) H -0.1953 0.2107 0.6153 0.050 Uiso 1.00 1 c R
H(25) H 0.2553 0.3567 0.6609 0.067 Uiso 1.00 1 c R
H(26) H 0.2979 0.3992 0.5908 0.067 Uiso 1.00 1 c R
H(27) H 0.1700 0.3851 0.5956 0.067 Uiso 1.00 1 c R
H(28) H 0.5161 0.2861 0.5509 0.064 Uiso 1.00 1 c R
H(29) H 0.4637 0.3091 0.6261 0.064 Uiso 1.00 1 c R
H(30) H 0.5059 0.2263 0.6151 0.065 Uiso 1.00 1 c R
H(31) H 0.4867 0.1461 0.4950 0.075 Uiso 1.00 1 c R
H(32) H 0.4214 0.1516 0.4150 0.075 Uiso 1.00 1 c R
H(33) H 0.3916 0.0881 0.4720 0.075 Uiso 1.00 1 c R
H(34) H 0.2002 0.1627 0.3599 0.066 Uiso 1.00 1 c R
H(35) H 0.1668 0.0994 0.4160 0.065 Uiso 1.00 1 c R
H(36) H 0.0854 0.1667 0.3959 0.065 Uiso 1.00 1 c R
H(37) H 0.0139 0.2976 0.5354 0.066 Uiso 1.00 1 c R
H(38) H 0.0150 0.2695 0.4513 0.066 Uiso 1.00 1 c R
H(39) H 0.0670 0.3481 0.4747 0.066 Uiso 1.00 1 c R
H(40) H 0.3969 -0.0137 0.8284 0.055 Uiso 1.00 1 c R
H(41) H -0.1665 0.0542 0.5336 0.049 Uiso 1.00 1 c R
H(42) H 0.3469 0.0459 0.9629 0.100 Uiso 1.00 1 c R
H(43) H 0.3369 0.1064 1.0268 0.100 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)
;
O O 0.011 0.006
;
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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Ru(1) Cl(1) 88.37(3)
P(2) Ru(1) Cl(1) 88.11(3)
C(27) Ru(1) Cl(1) 152.22(9)
C(28) Ru(1) Cl(1) 121.76(9)
C(29) Ru(1) Cl(1) 90.90(9)
C(30) Ru(1) Cl(1) 92.1(1)
C(31) Ru(1) Cl(1) 124.98(9)
P(2) Ru(1) P(1) 94.54(3)
Ru(1) P(1) C(2) 118.7(1)
Ru(1) P(1) C(8) 114.3(1)
C(27) Ru(1) P(1) 109.19(9)
C(28) Ru(1) P(1) 97.21(8)
C(29) Ru(1) P(1) 117.40(9)
C(30) Ru(1) P(1) 155.2(1)
C(31) Ru(1) P(1) 146.09(9)
Ru(1) P(1) C(1) 118.9(1)
Ru(1) P(2) C(14) 108.2(1)
Ru(1) P(2) C(21) 118.9(1)
C(27) Ru(1) P(2) 110.9(1)
C(28) Ru(1) P(2) 148.04(9)
C(29) Ru(1) P(2) 148.01(9)
C(30) Ru(1) P(2) 110.3(1)
C(31) Ru(1) P(2) 92.7(1)
Ru(1) P(2) C(15) 122.5(1)
Ru(1) C(27) C(28) 72.9(2)
C(28) Ru(1) C(27) 37.1(1)
C(29) Ru(1) C(27) 62.1(1)
C(30) Ru(1) C(27) 62.9(1)
Ru(1) C(27) C(31) 71.3(2)
C(31) Ru(1) C(27) 38.0(1)
Ru(1) C(27) C(32) 135.0(3)
Ru(1) C(28) C(27) 70.0(2)
Ru(1) C(28) C(29) 71.0(2)
C(29) Ru(1) C(28) 36.1(1)
C(30) Ru(1) C(28) 61.8(1)
C(31) Ru(1) C(28) 61.9(1)
Ru(1) C(28) C(33) 133.3(2)
Ru(1) C(29) C(28) 72.9(2)
Ru(1) C(29) C(30) 69.9(2)
C(30) Ru(1) C(29) 37.8(1)
C(31) Ru(1) C(29) 62.2(1)
Ru(1) C(29) C(34) 128.8(3)
Ru(1) C(30) C(29) 72.4(2)
Ru(1) C(30) C(31) 72.6(2)
C(31) Ru(1) C(30) 37.0(1)
Ru(1) C(30) C(35) 127.6(3)
Ru(1) C(31) C(27) 70.6(2)
Ru(1) C(31) C(30) 70.3(2)
Ru(1) C(31) C(36) 131.7(3)
Cl(2) C(37) Cl(3) 112.6(3)
C(2) P(1) C(1) 102.1(1)
C(8) P(1) C(1) 95.1(1)
P(1) C(1) O(1) 113.7(2)
C(8) P(1) C(2) 104.2(1)
P(1) C(2) C(7) 121.9(2)
P(1) C(2) C(3) 119.4(2)
P(1) C(8) C(9) 116.4(2)
P(1) C(8) C(13) 125.3(3)
C(21) P(2) C(14) 105.2(1)
P(2) C(14) O(2) 114.9(2)
C(15) P(2) C(14) 99.4(1)
C(21) P(2) C(15) 100.0(1)
P(2) C(15) C(16) 120.1(2)
P(2) C(15) C(20) 120.4(2)
P(2) C(21) C(22) 118.3(2)
P(2) C(21) C(26) 123.6(2)
C(7) C(2) C(3) 118.4(3)
C(2) C(3) C(4) 121.8(3)
C(2) C(7) C(6) 120.2(3)
C(3) C(4) C(5) 119.4(3)
C(4) C(5) C(6) 119.5(4)
C(5) C(6) C(7) 120.7(4)
C(13) C(8) C(9) 118.2(3)
C(8) C(9) C(10) 120.4(3)
C(8) C(13) C(12) 121.0(3)
C(9) C(10) C(11) 120.3(4)
C(10) C(11) C(12) 120.3(4)
C(11) C(12) C(13) 119.8(4)
C(20) C(15) C(16) 119.4(3)
C(15) C(16) C(17) 121.4(3)
C(15) C(20) C(19) 119.6(3)
C(16) C(17) C(18) 119.8(3)
C(17) C(18) C(19) 120.4(3)
C(18) C(19) C(20) 119.4(3)
C(26) C(21) C(22) 118.0(3)
C(21) C(22) C(23) 120.7(3)
C(21) C(26) C(25) 121.2(3)
C(22) C(23) C(24) 119.4(4)
C(23) C(24) C(25) 120.5(4)
C(24) C(25) C(26) 120.2(4)
C(27) C(28) C(29) 109.2(3)
C(31) C(27) C(28) 106.7(3)
C(32) C(27) C(28) 127.1(3)
C(27) C(28) C(33) 125.0(3)
C(27) C(31) C(30) 107.6(3)
C(32) C(27) C(31) 123.7(3)
C(27) C(31) C(36) 123.4(3)
C(28) C(29) C(30) 108.0(3)
C(33) C(28) C(29) 125.0(3)
C(28) C(29) C(34) 126.9(3)
C(29) C(30) C(31) 108.3(3)
C(34) C(29) C(30) 124.7(3)
C(29) C(30) C(35) 124.3(3)
C(35) C(30) C(31) 126.9(3)
C(30) C(31) C(36) 128.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru(1) Cl(1) 2.4778(7)
Ru(1) P(1) 2.3247(9)
Ru(1) P(2) 2.3136(9)
Ru(1) C(27) 2.236(3)
Ru(1) C(28) 2.273(3)
Ru(1) C(29) 2.249(4)
Ru(1) C(30) 2.216(3)
Ru(1) C(31) 2.246(3)
Cl(2) C(37) 1.761(5)
Cl(3) C(37) 1.704(5)
P(1) C(1) 1.856(3)
P(1) C(2) 1.843(3)
P(1) C(8) 1.828(3)
P(2) C(14) 1.848(3)
P(2) C(15) 1.843(3)
P(2) C(21) 1.842(3)
O(1) C(1) 1.418(4)
O(2) C(14) 1.420(4)
C(2) C(3) 1.404(5)
C(2) C(7) 1.389(5)
C(3) C(4) 1.390(5)
C(4) C(5) 1.395(6)
C(5) C(6) 1.396(6)
C(6) C(7) 1.403(5)
C(8) C(9) 1.386(5)
C(8) C(13) 1.391(5)
C(9) C(10) 1.389(5)
C(10) C(11) 1.381(6)
C(11) C(12) 1.354(6)
C(12) C(13) 1.398(5)
C(15) C(16) 1.383(4)
C(15) C(20) 1.402(5)
C(16) C(17) 1.374(5)
C(17) C(18) 1.371(5)
C(18) C(19) 1.412(5)
C(19) C(20) 1.388(5)
C(21) C(22) 1.404(5)
C(21) C(26) 1.393(5)
C(22) C(23) 1.372(5)
C(23) C(24) 1.392(6)
C(24) C(25) 1.368(6)
C(25) C(26) 1.362(6)
C(27) C(28) 1.435(5)
C(27) C(31) 1.460(5)
C(27) C(32) 1.516(5)
C(28) C(29) 1.403(5)
C(28) C(33) 1.510(5)
C(29) C(30) 1.446(5)
C(29) C(34) 1.475(6)
C(30) C(31) 1.416(5)
C(30) C(35) 1.512(5)
C(31) C(36) 1.506(5)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ru(1) C(2) 3.593(3) .
Ru(1) C(8) 3.499(3) .
Ru(1) C(14) 3.382(3) .
Ru(1) C(21) 3.587(3) .
Ru(1) C(32) 3.477(4) .
Ru(1) C(33) 3.487(4) .
Ru(1) C(34) 3.375(4) .
Ru(1) C(35) 3.358(3) .
Ru(1) C(36) 3.436(4) .
Cl(1) P(1) 3.349(1) .
Cl(1) P(2) 3.334(1) .
Cl(1) O(2) 3.139(2) 55603
Cl(1) C(1) 3.417(3) .
Cl(1) C(14) 3.532(3) .
Cl(1) C(16) 3.564(3) .
Cl(1) C(29) 3.372(4) .
Cl(1) C(30) 3.383(4) .
Cl(1) C(34) 3.562(4) .
Cl(1) C(35) 3.593(4) .
Cl(2) Cl(3) 2.882(3) .
Cl(2) C(7) 3.566(4) .
Cl(3) C(24) 3.579(5) 55504
P(1) P(2) 3.407(1) .
P(1) O(1) 2.752(3) .
P(1) C(3) 2.812(3) .
P(1) C(7) 2.833(4) .
P(1) C(9) 2.742(4) .
P(1) C(13) 2.867(4) .
P(1) C(28) 3.449(3) .
P(2) O(2) 2.765(2) .
P(2) C(16) 2.805(3) .
P(2) C(20) 2.824(3) .
P(2) C(22) 2.795(3) .
P(2) C(26) 2.858(4) .
P(2) C(31) 3.300(4) .
P(2) C(36) 3.561(4) .
O(1) C(2) 3.207(4) .
O(1) C(7) 3.160(4) .
O(1) C(8) 2.934(4) .
O(1) C(9) 3.591(4) .
O(1) C(13) 3.371(4) .
O(1) C(32) 3.344(5) 54602
O(1) C(37) 3.294(6) .
O(2) Cl(1) 3.139(2) 55603
O(2) C(5) 3.490(5) 45404
O(2) C(10) 3.333(5) 45501
O(2) C(11) 3.284(5) 45501
O(2) C(15) 2.988(4) .
O(2) C(16) 3.109(4) .
O(2) C(21) 3.365(4) .
O(2) C(26) 3.132(4) .
C(1) C(2) 2.877(4) .
C(1) C(7) 3.079(5) .
C(1) C(8) 2.720(4) .
C(1) C(9) 3.269(5) .
C(1) C(15) 3.400(4) .
C(1) C(16) 3.488(4) .
C(2) C(4) 2.442(5) .
C(2) C(5) 2.815(5) .
C(2) C(6) 2.421(5) .
C(2) C(8) 2.897(4) .
C(2) C(13) 3.154(5) .
C(3) C(5) 2.404(5) .
C(3) C(6) 2.763(5) .
C(3) C(7) 2.399(5) .
C(3) C(8) 3.447(5) .
C(3) C(13) 3.369(5) .
C(3) C(32) 3.569(5) .
C(4) C(6) 2.410(6) .
C(4) C(7) 2.798(5) .
C(5) O(2) 3.490(5) 55504
C(5) C(7) 2.432(5) .
C(7) C(20) 3.383(5) .
C(8) C(10) 2.409(5) .
C(8) C(11) 2.788(5) .
C(8) C(12) 2.427(5) .
C(8) C(33) 3.352(5) .
C(9) C(11) 2.403(5) .
C(9) C(12) 2.765(5) .
C(9) C(13) 2.383(5) .
C(9) C(33) 3.573(5) .
C(10) O(2) 3.333(5) 65501
C(10) C(12) 2.373(6) .
C(10) C(13) 2.747(6) .
C(11) O(2) 3.284(5) 65501
C(11) C(13) 2.381(6) .
C(11) C(20) 3.588(5) 65501
C(11) C(26) 3.521(6) 65501
C(14) C(15) 2.815(4) .
C(14) C(16) 3.121(5) .
C(14) C(21) 2.931(5) .
C(14) C(26) 3.205(5) .
C(15) C(17) 2.403(5) .
C(15) C(18) 2.774(5) .
C(15) C(19) 2.412(5) .
C(15) C(21) 2.823(4) .
C(15) C(26) 3.543(5) .
C(16) C(18) 2.374(5) .
C(16) C(19) 2.768(5) .
C(16) C(20) 2.405(5) .
C(17) C(19) 2.415(5) .
C(17) C(20) 2.787(5) .
C(17) C(35) 3.555(5) 55603
C(18) C(20) 2.417(5) .
C(20) C(11) 3.588(5) 45501
C(20) C(21) 3.023(5) .
C(20) C(22) 3.457(5) .
C(21) C(23) 2.413(5) .
C(21) C(24) 2.772(5) .
C(21) C(25) 2.400(5) .
C(21) C(36) 3.444(5) .
C(22) C(24) 2.386(6) .
C(22) C(25) 2.759(5) .
C(22) C(26) 2.398(5) .
C(22) C(32) 3.536(6) .
C(23) C(25) 2.395(6) .
C(23) C(26) 2.759(5) .
C(24) Cl(3) 3.579(5) 45404
C(24) C(26) 2.367(5) .
C(26) C(11) 3.521(6) 45501
C(27) C(29) 2.314(5) .
C(27) C(30) 2.322(5) .
C(27) C(33) 2.612(5) .
C(27) C(36) 2.612(5) .
C(28) C(30) 2.304(5) .
C(28) C(31) 2.324(5) .
C(28) C(32) 2.643(5) .
C(28) C(34) 2.575(5) .
C(29) C(31) 2.320(5) .
C(29) C(33) 2.584(5) .
C(29) C(35) 2.615(5) .
C(30) C(34) 2.587(6) .
C(30) C(36) 2.630(5) .
C(31) C(32) 2.624(5) .
C(31) C(35) 2.619(5) .
C(32) O(1) 3.344(5) 55602
C(32) C(33) 3.216(6) .
C(32) C(36) 3.131(5) .
C(33) C(34) 3.156(6) .
C(34) C(35) 3.136(6) .
C(35) C(17) 3.555(5) 55603
C(35) C(36) 3.257(6) .
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(1) -29.1(1)
Cl(1) Ru(1) P(1) C(2) -154.2(1)
Cl(1) Ru(1) P(1) C(8) 82.1(1)
P(2) Ru(1) P(1) C(1) 58.9(1)
P(2) Ru(1) P(1) C(2) -66.3(1)
P(2) Ru(1) P(1) C(8) 170.1(1)
C(27) Ru(1) P(1) C(1) 172.9(1)
C(27) Ru(1) P(1) C(2) 47.7(1)
C(27) Ru(1) P(1) C(8) -75.9(1)
C(28) Ru(1) P(1) C(1) -150.9(1)
C(28) Ru(1) P(1) C(2) 83.9(1)
C(28) Ru(1) P(1) C(8) -39.7(1)
C(29) Ru(1) P(1) C(1) -119.2(1)
C(29) Ru(1) P(1) C(2) 115.6(1)
C(29) Ru(1) P(1) C(8) -8.0(1)
C(30) Ru(1) P(1) C(1) -120.5(1)
C(30) Ru(1) P(1) C(2) 114.3(1)
C(30) Ru(1) P(1) C(8) -9.3(1)
C(31) Ru(1) P(1) C(1) 160.7(1)
C(31) Ru(1) P(1) C(2) 35.5(1)
C(31) Ru(1) P(1) C(8) -88.1(1)
Cl(1) Ru(1) P(2) C(14) -57.9(1)
Cl(1) Ru(1) P(2) C(15) 56.5(1)
Cl(1) Ru(1) P(2) C(21) -177.6(1)
P(1) Ru(1) P(2) C(14) -146.1(1)
P(1) Ru(1) P(2) C(15) -31.7(1)
P(1) Ru(1) P(2) C(21) 94.2(1)
C(27) Ru(1) P(2) C(14) 101.4(1)
C(27) Ru(1) P(2) C(15) -144.2(1)
C(27) Ru(1) P(2) C(21) -18.3(1)
C(28) Ru(1) P(2) C(14) 102.5(1)
C(28) Ru(1) P(2) C(15) -143.1(1)
C(28) Ru(1) P(2) C(21) -17.2(1)
C(29) Ru(1) P(2) C(14) 30.8(1)
C(29) Ru(1) P(2) C(15) 145.2(1)
C(29) Ru(1) P(2) C(21) -88.9(1)
C(30) Ru(1) P(2) C(14) 33.7(1)
C(30) Ru(1) P(2) C(15) 148.0(1)
C(30) Ru(1) P(2) C(21) -86.1(1)
C(31) Ru(1) P(2) C(14) 67.1(1)
C(31) Ru(1) P(2) C(15) -178.5(1)
C(31) Ru(1) P(2) C(21) -52.7(1)
Cl(1) Ru(1) C(27) C(28) -50.4(3)
Cl(1) Ru(1) C(27) C(31) 64.5(3)
Cl(1) Ru(1) C(27) C(32) -176.2(2)
P(1) Ru(1) C(27) C(28) 76.1(2)
P(1) Ru(1) C(27) C(31) -168.9(2)
P(1) Ru(1) C(27) C(32) -49.6(4)
P(2) Ru(1) C(27) C(28) 179.0(2)
P(2) Ru(1) C(27) C(31) -66.1(2)
P(2) Ru(1) C(27) C(32) 53.3(4)
C(28) Ru(1) C(27) C(31) 114.9(2)
C(28) Ru(1) C(27) C(32) -125.7(4)
C(29) Ru(1) C(27) C(28) -35.4(2)
C(29) Ru(1) C(27) C(31) 79.5(2)
C(29) Ru(1) C(27) C(32) -161.1(4)
C(30) Ru(1) C(27) C(28) -78.2(2)
C(30) Ru(1) C(27) C(31) 36.7(2)
C(30) Ru(1) C(27) C(32) 156.1(4)
C(31) Ru(1) C(27) C(28) -114.9(2)
C(31) Ru(1) C(27) C(32) 119.3(4)
Cl(1) Ru(1) C(28) C(27) 155.0(2)
Cl(1) Ru(1) C(28) C(29) 35.3(2)
Cl(1) Ru(1) C(28) C(33) -85.3(3)
P(1) Ru(1) C(28) C(27) -112.4(2)
P(1) Ru(1) C(28) C(29) 127.8(2)
P(1) Ru(1) C(28) C(33) 7.3(3)
P(2) Ru(1) C(28) C(27) -1.7(3)
P(2) Ru(1) C(28) C(29) -121.5(2)
P(2) Ru(1) C(28) C(33) 117.9(3)
C(27) Ru(1) C(28) C(29) -119.7(2)
C(27) Ru(1) C(28) C(33) 119.7(4)
C(29) Ru(1) C(28) C(27) 119.7(2)
C(29) Ru(1) C(28) C(33) -120.6(4)
C(30) Ru(1) C(28) C(27) 81.5(2)
C(30) Ru(1) C(28) C(29) -38.2(2)
C(30) Ru(1) C(28) C(33) -158.8(4)
C(31) Ru(1) C(28) C(27) 39.3(2)
C(31) Ru(1) C(28) C(29) -80.4(2)
C(31) Ru(1) C(28) C(33) 159.0(4)
Cl(1) Ru(1) C(29) C(28) -150.6(2)
Cl(1) Ru(1) C(29) C(30) 92.2(2)
Cl(1) Ru(1) C(29) C(34) -26.6(3)
P(1) Ru(1) C(29) C(28) -62.0(2)
P(1) Ru(1) C(29) C(30) -179.1(2)
P(1) Ru(1) C(29) C(34) 62.0(3)
P(2) Ru(1) C(29) C(28) 121.5(2)
P(2) Ru(1) C(29) C(30) 4.4(3)
P(2) Ru(1) C(29) C(34) -114.5(3)
C(27) Ru(1) C(29) C(28) 36.4(2)
C(27) Ru(1) C(29) C(30) -80.8(2)
C(27) Ru(1) C(29) C(34) 160.3(3)
C(28) Ru(1) C(29) C(30) -117.2(3)
C(28) Ru(1) C(29) C(34) 124.0(4)
C(30) Ru(1) C(29) C(28) 117.2(2)
C(30) Ru(1) C(29) C(34) -118.8(4)
C(31) Ru(1) C(29) C(28) 79.6(2)
C(31) Ru(1) C(29) C(30) -37.6(2)
C(31) Ru(1) C(29) C(34) -156.4(3)
Cl(1) Ru(1) C(30) C(29) -88.8(2)
Cl(1) Ru(1) C(30) C(31) 154.8(2)
Cl(1) Ru(1) C(30) C(35) 31.3(3)
P(1) Ru(1) C(30) C(29) 1.8(4)
P(1) Ru(1) C(30) C(31) -114.6(2)
P(1) Ru(1) C(30) C(35) 121.9(3)
P(2) Ru(1) C(30) C(29) -177.5(2)
P(2) Ru(1) C(30) C(31) 66.1(2)
P(2) Ru(1) C(30) C(35) -57.5(3)
C(27) Ru(1) C(30) C(29) 78.7(2)
C(27) Ru(1) C(30) C(31) -37.7(2)
C(27) Ru(1) C(30) C(35) -161.3(4)
C(28) Ru(1) C(30) C(29) 36.5(2)
C(28) Ru(1) C(30) C(31) -79.9(2)
C(28) Ru(1) C(30) C(35) 156.6(4)
C(29) Ru(1) C(30) C(31) -116.4(3)
C(29) Ru(1) C(30) C(35) 120.0(4)
C(31) Ru(1) C(30) C(29) 116.4(3)
C(31) Ru(1) C(30) C(35) -123.5(4)
Cl(1) Ru(1) C(31) C(27) -149.1(2)
Cl(1) Ru(1) C(31) C(30) -31.3(2)
Cl(1) Ru(1) C(31) C(36) 93.0(3)
P(1) Ru(1) C(31) C(27) 19.0(3)
P(1) Ru(1) C(31) C(30) 136.8(2)
P(1) Ru(1) C(31) C(36) -98.9(3)
P(2) Ru(1) C(31) C(27) 121.3(2)
P(2) Ru(1) C(31) C(30) -120.9(2)
P(2) Ru(1) C(31) C(36) 3.4(3)
C(27) Ru(1) C(31) C(30) 117.8(3)
C(27) Ru(1) C(31) C(36) -117.9(4)
C(28) Ru(1) C(31) C(27) -38.3(2)
C(28) Ru(1) C(31) C(30) 79.5(2)
C(28) Ru(1) C(31) C(36) -156.2(3)
C(29) Ru(1) C(31) C(27) -79.5(2)
C(29) Ru(1) C(31) C(30) 38.4(2)
C(29) Ru(1) C(31) C(36) 162.6(4)
C(30) Ru(1) C(31) C(27) -117.8(3)
C(30) Ru(1) C(31) C(36) 124.3(4)
Ru(1) P(1) C(1) O(1) 170.4(2)
C(2) P(1) C(1) O(1) -56.8(2)
C(8) P(1) C(1) O(1) 49.0(2)
Ru(1) P(1) C(2) C(3) -60.7(3)
Ru(1) P(1) C(2) C(7) 112.3(3)
C(1) P(1) C(2) C(3) 166.4(2)
C(1) P(1) C(2) C(7) -20.7(3)
C(8) P(1) C(2) C(3) 67.8(3)
C(8) P(1) C(2) C(7) -119.2(3)
Ru(1) P(1) C(8) C(9) -48.8(3)
Ru(1) P(1) C(8) C(13) 134.1(3)
C(1) P(1) C(8) C(9) 76.2(3)
C(1) P(1) C(8) C(13) -100.9(3)
C(2) P(1) C(8) C(9) -179.8(2)
C(2) P(1) C(8) C(13) 3.0(3)
Ru(1) P(2) C(14) O(2) 168.9(2)
C(15) P(2) C(14) O(2) 40.0(2)
C(21) P(2) C(14) O(2) -63.1(2)
Ru(1) P(2) C(15) C(16) -73.6(3)
Ru(1) P(2) C(15) C(20) 105.7(2)
C(14) P(2) C(15) C(16) 45.1(2)
C(14) P(2) C(15) C(20) -135.6(2)
C(21) P(2) C(15) C(16) 152.5(2)
C(21) P(2) C(15) C(20) -28.2(3)
Ru(1) P(2) C(21) C(22) -40.8(3)
Ru(1) P(2) C(21) C(26) 143.3(3)
C(14) P(2) C(21) C(22) -162.1(2)
C(14) P(2) C(21) C(26) 22.1(3)
C(15) P(2) C(21) C(22) 95.2(3)
C(15) P(2) C(21) C(26) -80.6(3)
P(1) C(2) C(3) C(4) 172.3(3)
C(7) C(2) C(3) C(4) -1.0(5)
P(1) C(2) C(7) C(6) -172.2(3)
C(3) C(2) C(7) C(6) 0.9(5)
C(2) C(3) C(4) C(5) -0.2(5)
C(3) C(4) C(5) C(6) 1.4(6)
C(4) C(5) C(6) C(7) -1.5(6)
C(5) C(6) C(7) C(2) 0.4(5)
P(1) C(8) C(9) C(10) -175.9(3)
C(13) C(8) C(9) C(10) 1.5(5)
P(1) C(8) C(13) C(12) 177.0(3)
C(9) C(8) C(13) C(12) -0.1(4)
C(8) C(9) C(10) C(11) -2.3(6)
C(9) C(10) C(11) C(12) 1.7(7)
C(10) C(11) C(12) C(13) -0.4(7)
C(11) C(12) C(13) C(8) -0.4(6)
P(2) C(15) C(16) C(17) 179.9(2)
C(20) C(15) C(16) C(17) 0.6(5)
P(2) C(15) C(20) C(19) -179.3(3)
C(16) C(15) C(20) C(19) 0.0(4)
C(15) C(16) C(17) C(18) -1.5(5)
C(16) C(17) C(18) C(19) 1.9(5)
C(17) C(18) C(19) C(20) -1.3(5)
C(18) C(19) C(20) C(15) 0.3(5)
P(2) C(21) C(22) C(23) -176.3(3)
C(26) C(21) C(22) C(23) -0.2(5)
P(2) C(21) C(26) C(25) 176.2(3)
C(22) C(21) C(26) C(25) 0.3(5)
C(21) C(22) C(23) C(24) -0.0(5)
C(22) C(23) C(24) C(25) 0.1(5)
C(23) C(24) C(25) C(26) 0.0(6)
C(24) C(25) C(26) C(21) -0.2(5)
Ru(1) C(27) C(28) C(29) 60.4(3)
Ru(1) C(27) C(28) C(33) -129.6(4)
C(31) C(27) C(28) Ru(1) -63.8(2)
C(31) C(27) C(28) C(29) -3.3(4)
C(31) C(27) C(28) C(33) 166.7(3)
C(32) C(27) C(28) Ru(1) 134.0(3)
C(32) C(27) C(28) C(29) -165.6(3)
C(32) C(27) C(28) C(33) 4.4(6)
Ru(1) C(27) C(31) C(30) -60.9(3)
Ru(1) C(27) C(31) C(36) 127.7(4)
C(28) C(27) C(31) Ru(1) 64.8(2)
C(28) C(27) C(31) C(30) 3.9(4)
C(28) C(27) C(31) C(36) -167.5(3)
C(32) C(27) C(31) Ru(1) -132.2(3)
C(32) C(27) C(31) C(30) 166.8(3)
C(32) C(27) C(31) C(36) -4.5(5)
Ru(1) C(28) C(29) C(30) 61.4(3)
Ru(1) C(28) C(29) C(34) -126.1(4)
C(27) C(28) C(29) Ru(1) -59.8(2)
C(27) C(28) C(29) C(30) 1.6(4)
C(27) C(28) C(29) C(34) 174.1(3)
C(33) C(28) C(29) Ru(1) 130.2(3)
C(33) C(28) C(29) C(30) -168.4(3)
C(33) C(28) C(29) C(34) 4.1(6)
Ru(1) C(29) C(30) C(31) 64.2(3)
Ru(1) C(29) C(30) C(35) -123.9(4)
C(28) C(29) C(30) Ru(1) -63.3(2)
C(28) C(29) C(30) C(31) 0.9(4)
C(28) C(29) C(30) C(35) 172.8(3)
C(34) C(29) C(30) Ru(1) 123.9(3)
C(34) C(29) C(30) C(31) -171.9(3)
C(34) C(29) C(30) C(35) 0.0(5)
Ru(1) C(30) C(31) C(27) 61.1(3)
Ru(1) C(30) C(31) C(36) -128.1(4)
C(29) C(30) C(31) Ru(1) -64.0(2)
C(29) C(30) C(31) C(27) -2.9(4)
C(29) C(30) C(31) C(36) 167.8(3)
C(35) C(30) C(31) Ru(1) 124.4(4)
C(35) C(30) C(31) C(27) -174.5(3)
C(35) C(30) C(31) C(36) -3.7(6)
