#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/13/4081381.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_4081381
loop_
_publ_author_name
'Davies, Caroline J. E.'
'Lowe, John P.'
'Mahon, Mary F.'
'Poulten, Rebecca C.'
'Whittlesey, Michael K.'
_publ_section_title
;
 Synthesis and Small Molecule Reactivity oftrans-Dihydride Isomers of
 Ru(NHC)2(PPh3)2H2(NHC = N-Heterocyclic Carbene)
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4927
_journal_paper_doi               10.1021/om400648x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C47 H51 I N2 O0.5 P2 Ru'
_chemical_formula_weight         941.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.051(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1740(1)
_cell_length_b                   22.0920(5)
_cell_length_c                   20.9110(5)
_cell_measurement_reflns_used    48871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     4185.30(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46066
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+3.5507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                7384
_reflns_number_total             9431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400648x_si_001.cif
_cod_data_source_block           h13mkw8
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C47 H51 I N2 O0.50 P2 Ru'
_cod_database_code               4081381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_group
I1 I 0.04014(2) 0.295994(8) 0.980851(9) 0.02732(6) Uani 1 1 d . .
Ru1 Ru 0.07384(2) 0.226535(10) 0.871054(10) 0.01967(6) Uani 1 1 d D .
P1 P 0.03839(7) 0.13828(3) 0.92764(3) 0.02060(15) Uani 1 1 d . .
P2 P 0.16839(8) 0.31495(3) 0.83364(3) 0.02252(15) Uani 1 1 d . .
O1 O 0.8494(6) 0.4826(2) 1.0369(3) 0.0555(14) Uani 0.50 1 d P 1
N1 N -0.0600(2) 0.18552(11) 0.74051(11) 0.0274(5) Uani 1 1 d . .
N2 N 0.1578(3) 0.14791(11) 0.75902(11) 0.0268(5) Uani 1 1 d . .
C1 C 0.0641(3) 0.18350(12) 0.78653(13) 0.0228(6) Uani 1 1 d . .
C2 C -0.0423(3) 0.15231(15) 0.68538(14) 0.0361(7) Uani 1 1 d . .
C3 C 0.0933(4) 0.12798(15) 0.69726(14) 0.0355(7) Uani 1 1 d . .
C4 C -0.1860(3) 0.22437(15) 0.74645(15) 0.0353(7) Uani 1 1 d . .
H4A H -0.2738 0.2089 0.7174 0.042 Uiso 1 1 calc R .
H4B H -0.1655 0.2657 0.7318 0.042 Uiso 1 1 calc R .
C5 C -0.2210(3) 0.22792(15) 0.81401(15) 0.0353(7) Uani 1 1 d . .
H5A H -0.2373 0.1870 0.8297 0.030(8) Uiso 1 1 calc R .
H5B H -0.3102 0.2523 0.8141 0.047(10) Uiso 1 1 calc R .
H5C H -0.1382 0.2468 0.8424 0.039(9) Uiso 1 1 calc R .
C6 C -0.1597(4) 0.14819(19) 0.62728(17) 0.0556(10) Uani 1 1 d . .
H6A H -0.1231 0.1244 0.5936 0.083 Uiso 1 1 calc R .
H6B H -0.1857 0.1890 0.6109 0.083 Uiso 1 1 calc R .
H6C H -0.2472 0.1285 0.6393 0.083 Uiso 1 1 calc R .
C7 C 0.1706(4) 0.08675(18) 0.65668(17) 0.0542(10) Uani 1 1 d . .
H7A H 0.0992 0.0707 0.6209 0.081 Uiso 1 1 calc R .
H7B H 0.2158 0.0532 0.6834 0.081 Uiso 1 1 calc R .
H7C H 0.2474 0.1094 0.6392 0.081 Uiso 1 1 calc R .
C8 C 0.3025(3) 0.12684(14) 0.79204(14) 0.0296(6) Uani 1 1 d . .
H8A H 0.3073 0.0823 0.7879 0.035 Uiso 1 1 calc R .
H8B H 0.3116 0.1366 0.8387 0.035 Uiso 1 1 calc R .
C9 C 0.4311(4) 0.15448(16) 0.76566(18) 0.0453(9) Uani 1 1 d . .
H9A H 0.4255 0.1435 0.7199 0.068 Uiso 1 1 calc R .
H9B H 0.5237 0.1392 0.7902 0.068 Uiso 1 1 calc R .
H9C H 0.4276 0.1986 0.7698 0.068 Uiso 1 1 calc R .
C10 C -0.1518(3) 0.12034(12) 0.93921(13) 0.0232(6) Uani 1 1 d . .
C11 C -0.2310(3) 0.16521(13) 0.96586(15) 0.0294(7) Uani 1 1 d . .
H11 H -0.1831 0.2018 0.9809 0.035 Uiso 1 1 calc R .
C12 C -0.3785(3) 0.15704(14) 0.97057(15) 0.0333(7) Uani 1 1 d . .
H12 H -0.4309 0.1879 0.9889 0.040 Uiso 1 1 calc R .
C13 C -0.4498(3) 0.10430(15) 0.94874(15) 0.0355(7) Uani 1 1 d . .
H13 H -0.5515 0.0991 0.9515 0.043 Uiso 1 1 calc R .
C14 C -0.3737(3) 0.05938(15) 0.92309(15) 0.0369(7) Uani 1 1 d . .
H14 H -0.4225 0.0229 0.9084 0.044 Uiso 1 1 calc R .
C15 C -0.2248(3) 0.06702(14) 0.91842(14) 0.0305(7) Uani 1 1 d . .
H15 H -0.1727 0.0355 0.9009 0.037 Uiso 1 1 calc R .
C16 C 0.0965(3) 0.06570(12) 0.89559(14) 0.0254(6) Uani 1 1 d . .
C17 C 0.0347(3) 0.04804(13) 0.83292(15) 0.0304(7) Uani 1 1 d . .
H17 H -0.0368 0.0730 0.8078 0.036 Uiso 1 1 calc R .
C18 C 0.0779(4) -0.00601(14) 0.80736(16) 0.0374(8) Uani 1 1 d . .
H18 H 0.0358 -0.0178 0.7648 0.045 Uiso 1 1 calc R .
C19 C 0.1816(4) -0.04252(14) 0.84367(16) 0.0368(8) Uani 1 1 d . .
H19 H 0.2100 -0.0796 0.8262 0.044 Uiso 1 1 calc R .
C20 C 0.2436(3) -0.02542(13) 0.90493(16) 0.0333(7) Uani 1 1 d . .
H20 H 0.3160 -0.0504 0.9296 0.040 Uiso 1 1 calc R .
C21 C 0.2010(3) 0.02831(12) 0.93106(15) 0.0268(6) Uani 1 1 d . .
H21 H 0.2439 0.0396 0.9737 0.032 Uiso 1 1 calc R .
C22 C 0.1394(3) 0.13584(12) 1.01045(13) 0.0216(6) Uani 1 1 d . .
C23 C 0.0964(3) 0.09872(13) 1.05799(14) 0.0275(6) Uani 1 1 d . .
H23 H 0.0077 0.0760 1.0488 0.033 Uiso 1 1 calc R .
C24 C 0.1825(3) 0.09470(13) 1.11876(14) 0.0305(7) Uani 1 1 d . .
H24 H 0.1515 0.0696 1.1510 0.037 Uiso 1 1 calc R .
C25 C 0.3123(3) 0.12677(13) 1.13270(14) 0.0308(7) Uani 1 1 d . .
H25 H 0.3717 0.1232 1.1740 0.037 Uiso 1 1 calc R .
C26 C 0.3555(3) 0.16413(14) 1.08634(14) 0.0330(7) Uani 1 1 d . .
H26 H 0.4444 0.1867 1.0959 0.040 Uiso 1 1 calc R .
C27 C 0.2696(3) 0.16885(13) 1.02567(14) 0.0269(6) Uani 1 1 d . .
H27 H 0.3000 0.1949 0.9941 0.032 Uiso 1 1 calc R .
C28 C 0.2604(3) 0.30970(13) 0.76093(14) 0.0264(6) Uani 1 1 d . .
C29 C 0.1825(3) 0.28635(14) 0.70387(14) 0.0327(7) Uani 1 1 d . .
H29 H 0.0810 0.2767 0.7019 0.039 Uiso 1 1 calc R .
C30 C 0.2498(4) 0.27682(15) 0.64971(15) 0.0384(8) Uani 1 1 d . .
H30 H 0.1944 0.2606 0.6113 0.046 Uiso 1 1 calc R .
C31 C 0.3977(4) 0.29085(15) 0.65140(16) 0.0406(8) Uani 1 1 d . .
H31 H 0.4446 0.2836 0.6147 0.049 Uiso 1 1 calc R .
C32 C 0.4754(3) 0.31542(15) 0.70691(16) 0.0360(7) Uani 1 1 d . .
H32 H 0.5761 0.3261 0.7081 0.043 Uiso 1 1 calc R .
C33 C 0.4085(3) 0.32479(13) 0.76128(15) 0.0301(7) Uani 1 1 d . .
H33 H 0.4643 0.3417 0.7992 0.036 Uiso 1 1 calc R .
C34 C 0.0444(3) 0.38006(12) 0.81113(13) 0.0245(6) Uani 1 1 d . .
C35 C 0.0846(3) 0.42840(14) 0.77447(15) 0.0329(7) Uani 1 1 d . .
H35 H 0.1797 0.4286 0.7619 0.040 Uiso 1 1 calc R .
C36 C -0.0111(4) 0.47596(14) 0.75612(16) 0.0394(8) Uani 1 1 d . .
H36 H 0.0183 0.5082 0.7310 0.047 Uiso 1 1 calc R .
C37 C -0.1495(4) 0.47645(14) 0.77439(16) 0.0399(8) Uani 1 1 d . .
H37 H -0.2153 0.5091 0.7620 0.048 Uiso 1 1 calc R .
C38 C -0.1919(3) 0.42925(15) 0.81086(16) 0.0387(8) Uani 1 1 d . .
H38 H -0.2872 0.4293 0.8232 0.046 Uiso 1 1 calc R .
C39 C -0.0952(3) 0.38160(13) 0.82949(15) 0.0309(7) Uani 1 1 d . .
H39 H -0.1248 0.3497 0.8551 0.037 Uiso 1 1 calc R .
C40 C 0.3210(3) 0.34781(13) 0.89078(13) 0.0273(6) Uani 1 1 d . .
C41 C 0.4388(3) 0.31005(15) 0.91555(16) 0.0391(8) Uani 1 1 d . .
H41 H 0.4327 0.2679 0.9066 0.047 Uiso 1 1 calc R .
C42 C 0.5641(4) 0.33333(17) 0.95298(17) 0.0453(9) Uani 1 1 d . .
H42 H 0.6436 0.3072 0.9691 0.054 Uiso 1 1 calc R .
C43 C 0.5740(4) 0.39419(18) 0.96691(16) 0.0482(9) Uani 1 1 d . .
H43 H 0.6601 0.4102 0.9925 0.058 Uiso 1 1 calc R .
C44 C 0.4584(4) 0.43145(17) 0.94361(17) 0.0509(10) Uani 1 1 d . .
H44 H 0.4647 0.4734 0.9536 0.061 Uiso 1 1 calc R .
C45 C 0.3312(4) 0.40868(16) 0.90529(15) 0.0403(8) Uani 1 1 d . .
H45 H 0.2521 0.4351 0.8894 0.048 Uiso 1 1 calc R .
C46 C 0.8784(6) 0.5175(3) 0.9756(3) 0.0890(16) Uani 1 1 d . 1
C47 C 1.0156(13) 0.5111(7) 0.9650(6) 0.089(4) Uani 0.50 1 d P .
C48 C 0.9814(10) 0.4562(5) 1.0656(5) 0.059(2) Uani 0.50 1 d P 1
H1 H 0.2450(10) 0.2121(13) 0.8931(14) 0.037(9) Uiso 1 1 d D .
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'
Ru Ru -1.2594 0.8363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 Ru1 P2 93.98(8) . .
C1 Ru1 P1 93.48(8) . .
P2 Ru1 P1 164.65(3) . .
C1 Ru1 I1 170.04(8) . .
P2 Ru1 I1 84.904(19) . .
P1 Ru1 I1 89.995(19) . .
C1 Ru1 H1 93.8(11) . .
P2 Ru1 H1 82.1(11) . .
P1 Ru1 H1 84.0(11) . .
I1 Ru1 H1 95.9(11) . .
C22 P1 C10 102.60(12) . .
C22 P1 C16 100.68(12) . .
C10 P1 C16 101.20(12) . .
C22 P1 Ru1 114.49(9) . .
C10 P1 Ru1 117.23(9) . .
C16 P1 Ru1 118.07(9) . .
C40 P2 C34 103.49(13) . .
C40 P2 C28 99.16(13) . .
C34 P2 C28 100.43(12) . .
C40 P2 Ru1 113.53(9) . .
C34 P2 Ru1 119.52(9) . .
C28 P2 Ru1 117.76(9) . .
C47 O1 C48 42.5(6) 3_767 .
C47 O1 C46 67.7(7) 3_767 .
C48 O1 C46 108.2(6) . .
C1 N1 C2 111.7(2) . .
C1 N1 C4 122.7(2) . .
C2 N1 C4 125.1(2) . .
C1 N2 C3 111.6(2) . .
C1 N2 C8 124.7(2) . .
C3 N2 C8 123.4(2) . .
N2 C1 N1 103.4(2) . .
N2 C1 Ru1 135.03(19) . .
N1 C1 Ru1 121.52(19) . .
C3 C2 N1 106.4(2) . .
C3 C2 C6 130.9(3) . .
N1 C2 C6 122.7(3) . .
C2 C3 N2 106.8(3) . .
C2 C3 C7 130.3(3) . .
N2 C3 C7 122.9(3) . .
N1 C4 C5 113.6(2) . .
N1 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N1 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 113.6(2) . .
N2 C8 H8A 108.8 . .
C9 C8 H8A 108.8 . .
N2 C8 H8B 108.8 . .
C9 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 118.1(3) . .
C15 C10 P1 124.1(2) . .
C11 C10 P1 117.6(2) . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 120.3(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 119.8(3) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.3(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C10 C15 C14 120.6(3) . .
C10 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C21 C16 C17 118.6(3) . .
C21 C16 P1 122.5(2) . .
C17 C16 P1 119.0(2) . .
C18 C17 C16 120.1(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 120.2(3) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 120.1(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 120.2(3) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C16 120.8(3) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C23 C22 C27 118.3(3) . .
C23 C22 P1 122.3(2) . .
C27 C22 P1 119.2(2) . .
C24 C23 C22 120.4(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 120.6(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 119.6(3) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C27 120.2(3) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C26 C27 C22 120.9(3) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
C29 C28 C33 117.4(3) . .
C29 C28 P2 119.2(2) . .
C33 C28 P2 123.2(2) . .
C30 C29 C28 121.5(3) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C31 C30 C29 120.3(3) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C32 C31 C30 119.0(3) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 C33 120.8(3) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C28 120.9(3) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
C39 C34 C35 117.8(3) . .
C39 C34 P2 120.3(2) . .
C35 C34 P2 121.9(2) . .
C36 C35 C34 121.4(3) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C37 C36 C35 120.0(3) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 119.8(3) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C37 C38 C39 120.1(3) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C38 C39 C34 120.9(3) . .
C38 C39 H39 119.5 . .
C34 C39 H39 119.5 . .
C45 C40 C41 118.6(3) . .
C45 C40 P2 123.1(2) . .
C41 C40 P2 118.0(2) . .
C42 C41 C40 120.8(3) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C43 C42 C41 120.3(3) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C44 C43 C42 119.4(3) . .
C44 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
C43 C44 C45 121.1(3) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C40 C45 C44 119.8(3) . .
C40 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C47 C46 O1 112.2(8) . .
C47 C46 C47 66.8(9) . 3_767
O1 C46 C47 47.0(5) . 3_767
C47 C46 C48 33.0(7) . 3_767
O1 C46 C48 143.4(5) . 3_767
C47 C46 C48 96.3(7) 3_767 3_767
C48 C47 O1 76.5(10) 3_767 3_767
C48 C47 C46 99.1(14) 3_767 .
O1 C47 C46 165.3(12) 3_767 .
C48 C47 C46 137.6(14) 3_767 3_767
O1 C47 C46 65.2(7) 3_767 3_767
C46 C47 C46 113.2(9) . 3_767
C48 C47 C47 148.7(19) 3_767 3_767
O1 C47 C47 112.3(14) 3_767 3_767
C46 C47 C47 64.5(8) . 3_767
C46 C47 C47 48.7(8) 3_767 3_767
C47 C48 O1 61.0(10) 3_767 .
C47 C48 C46 47.9(9) 3_767 3_767
O1 C48 C46 107.7(7) . 3_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ru1 2.8187(3) .
Ru1 C1 1.996(3) .
Ru1 P2 2.3223(7) .
Ru1 P1 2.3299(7) .
Ru1 H1 1.598(5) .
P1 C22 1.832(3) .
P1 C10 1.842(3) .
P1 C16 1.849(3) .
P2 C40 1.841(3) .
P2 C34 1.848(3) .
P2 C28 1.855(3) .
O1 C47 1.253(12) 3_767
O1 C48 1.392(11) .
O1 C46 1.554(7) .
N1 C1 1.371(3) .
N1 C2 1.397(4) .
N1 C4 1.461(4) .
N2 C1 1.358(3) .
N2 C3 1.404(4) .
N2 C8 1.472(3) .
C2 C3 1.342(4) .
C2 C6 1.494(4) .
C3 C7 1.497(4) .
C4 C5 1.499(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.508(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.390(4) .
C10 C11 1.396(4) .
C11 C12 1.384(4) .
C11 H11 0.9500 .
C12 C13 1.378(4) .
C12 H12 0.9500 .
C13 C14 1.371(4) .
C13 H13 0.9500 .
C14 C15 1.395(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.388(4) .
C16 C17 1.399(4) .
C17 C18 1.391(4) .
C17 H17 0.9500 .
C18 C19 1.380(5) .
C18 H18 0.9500 .
C19 C20 1.370(4) .
C19 H19 0.9500 .
C20 C21 1.388(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.393(4) .
C22 C27 1.393(4) .
C23 C24 1.389(4) .
C23 H23 0.9500 .
C24 C25 1.377(4) .
C24 H24 0.9500 .
C25 C26 1.378(4) .
C25 H25 0.9500 .
C26 C27 1.388(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.390(4) .
C28 C33 1.399(4) .
C29 C30 1.389(4) .
C29 H29 0.9500 .
C30 C31 1.386(5) .
C30 H30 0.9500 .
C31 C32 1.375(5) .
C31 H31 0.9500 .
C32 C33 1.390(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.394(4) .
C34 C35 1.398(4) .
C35 C36 1.384(4) .
C35 H35 0.9500 .
C36 C37 1.382(5) .
C36 H36 0.9500 .
C37 C38 1.383(5) .
C37 H37 0.9500 .
C38 C39 1.392(4) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.379(4) .
C40 C41 1.399(4) .
C41 C42 1.384(4) .
C41 H41 0.9500 .
C42 C43 1.376(5) .
C42 H42 0.9500 .
C43 C44 1.370(5) .
C43 H43 0.9500 .
C44 C45 1.401(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.320(12) .
C46 C47 1.584(15) 3_767
C46 C48 1.756(10) 3_767
C47 C48 0.967(14) 3_767
C47 O1 1.253(12) 3_767
C47 C46 1.584(15) 3_767
C47 C47 1.61(3) 3_767
C48 C47 0.967(14) 3_767
C48 C46 1.756(10) 3_767
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Ru1 P1 C22 144.93(12) . .
P2 Ru1 P1 C22 25.97(15) . .
I1 Ru1 P1 C22 -44.41(9) . .
C1 Ru1 P1 C10 -94.81(12) . .
P2 Ru1 P1 C10 146.23(13) . .
I1 Ru1 P1 C10 75.85(10) . .
C1 Ru1 P1 C16 26.65(13) . .
P2 Ru1 P1 C16 -92.31(14) . .
I1 Ru1 P1 C16 -162.69(10) . .
C1 Ru1 P2 C40 -136.05(13) . .
P1 Ru1 P2 C40 -17.15(16) . .
I1 Ru1 P2 C40 53.88(10) . .
C1 Ru1 P2 C34 101.34(13) . .
P1 Ru1 P2 C34 -139.76(13) . .
I1 Ru1 P2 C34 -68.73(10) . .
C1 Ru1 P2 C28 -20.87(13) . .
P1 Ru1 P2 C28 98.03(14) . .
I1 Ru1 P2 C28 169.06(10) . .
C3 N2 C1 N1 -0.2(3) . .
C8 N2 C1 N1 -173.7(2) . .
C3 N2 C1 Ru1 179.0(2) . .
C8 N2 C1 Ru1 5.5(4) . .
C2 N1 C1 N2 -0.7(3) . .
C4 N1 C1 N2 -173.3(3) . .
C2 N1 C1 Ru1 180.0(2) . .
C4 N1 C1 Ru1 7.3(4) . .
P2 Ru1 C1 N2 90.0(3) . .
P1 Ru1 C1 N2 -76.5(3) . .
I1 Ru1 C1 N2 173.2(3) . .
P2 Ru1 C1 N1 -90.9(2) . .
P1 Ru1 C1 N1 102.6(2) . .
I1 Ru1 C1 N1 -7.7(6) . .
C1 N1 C2 C3 1.3(4) . .
C4 N1 C2 C3 173.8(3) . .
C1 N1 C2 C6 -178.6(3) . .
C4 N1 C2 C6 -6.1(5) . .
N1 C2 C3 N2 -1.4(4) . .
C6 C2 C3 N2 178.5(4) . .
N1 C2 C3 C7 178.0(4) . .
C6 C2 C3 C7 -2.2(7) . .
C1 N2 C3 C2 1.0(4) . .
C8 N2 C3 C2 174.6(3) . .
C1 N2 C3 C7 -178.4(3) . .
C8 N2 C3 C7 -4.7(5) . .
C1 N1 C4 C5 -39.0(4) . .
C2 N1 C4 C5 149.3(3) . .
C1 N2 C8 C9 -111.5(3) . .
C3 N2 C8 C9 75.7(4) . .
C22 P1 C10 C15 -111.4(2) . .
C16 P1 C10 C15 -7.7(3) . .
Ru1 P1 C10 C15 122.2(2) . .
C22 P1 C10 C11 73.9(2) . .
C16 P1 C10 C11 177.7(2) . .
Ru1 P1 C10 C11 -52.4(2) . .
C15 C10 C11 C12 -0.9(4) . .
P1 C10 C11 C12 174.1(2) . .
C10 C11 C12 C13 -0.2(5) . .
C11 C12 C13 C14 0.9(5) . .
C12 C13 C14 C15 -0.6(5) . .
C11 C10 C15 C14 1.2(4) . .
P1 C10 C15 C14 -173.4(2) . .
C13 C14 C15 C10 -0.5(5) . .
C22 P1 C16 C21 -5.0(3) . .
C10 P1 C16 C21 -110.2(2) . .
Ru1 P1 C16 C21 120.4(2) . .
C22 P1 C16 C17 176.0(2) . .
C10 P1 C16 C17 70.7(2) . .
Ru1 P1 C16 C17 -58.6(2) . .
C21 C16 C17 C18 0.2(4) . .
P1 C16 C17 C18 179.2(2) . .
C16 C17 C18 C19 0.1(4) . .
C17 C18 C19 C20 -0.6(5) . .
C18 C19 C20 C21 0.8(5) . .
C19 C20 C21 C16 -0.6(4) . .
C17 C16 C21 C20 0.1(4) . .
P1 C16 C21 C20 -178.9(2) . .
C10 P1 C22 C23 29.6(3) . .
C16 P1 C22 C23 -74.6(2) . .
Ru1 P1 C22 C23 157.7(2) . .
C10 P1 C22 C27 -155.1(2) . .
C16 P1 C22 C27 100.8(2) . .
Ru1 P1 C22 C27 -27.0(2) . .
C27 C22 C23 C24 -0.4(4) . .
P1 C22 C23 C24 175.0(2) . .
C22 C23 C24 C25 -0.8(4) . .
C23 C24 C25 C26 1.3(4) . .
C24 C25 C26 C27 -0.8(5) . .
C25 C26 C27 C22 -0.4(5) . .
C23 C22 C27 C26 1.0(4) . .
P1 C22 C27 C26 -174.5(2) . .
C40 P2 C28 C29 179.9(2) . .
C34 P2 C28 C29 -74.4(2) . .
Ru1 P2 C28 C29 57.1(3) . .
C40 P2 C28 C33 3.9(3) . .
C34 P2 C28 C33 109.6(2) . .
Ru1 P2 C28 C33 -118.9(2) . .
C33 C28 C29 C30 1.6(4) . .
P2 C28 C29 C30 -174.6(2) . .
C28 C29 C30 C31 -0.3(5) . .
C29 C30 C31 C32 -1.3(5) . .
C30 C31 C32 C33 1.6(5) . .
C31 C32 C33 C28 -0.2(5) . .
C29 C28 C33 C32 -1.4(4) . .
P2 C28 C33 C32 174.7(2) . .
C40 P2 C34 C39 -113.3(2) . .
C28 P2 C34 C39 144.6(2) . .
Ru1 P2 C34 C39 14.1(3) . .
C40 P2 C34 C35 68.1(3) . .
C28 P2 C34 C35 -34.1(3) . .
Ru1 P2 C34 C35 -164.5(2) . .
C39 C34 C35 C36 -0.8(4) . .
P2 C34 C35 C36 177.9(2) . .
C34 C35 C36 C37 0.4(5) . .
C35 C36 C37 C38 -0.2(5) . .
C36 C37 C38 C39 0.5(5) . .
C37 C38 C39 C34 -0.9(5) . .
C35 C34 C39 C38 1.1(4) . .
P2 C34 C39 C38 -177.6(2) . .
C34 P2 C40 C45 -4.1(3) . .
C28 P2 C40 C45 99.1(3) . .
Ru1 P2 C40 C45 -135.1(2) . .
C34 P2 C40 C41 -177.6(2) . .
C28 P2 C40 C41 -74.5(3) . .
Ru1 P2 C40 C41 51.3(3) . .
C45 C40 C41 C42 -1.0(5) . .
P2 C40 C41 C42 172.8(3) . .
C40 C41 C42 C43 0.6(5) . .
C41 C42 C43 C44 0.3(6) . .
C42 C43 C44 C45 -0.7(6) . .
C41 C40 C45 C44 0.6(5) . .
P2 C40 C45 C44 -172.9(3) . .
C43 C44 C45 C40 0.3(6) . .
C47 O1 C46 C47 15.9(13) 3_767 .
C48 O1 C46 C47 2.7(8) . .
C48 O1 C46 C47 -13.2(9) . 3_767
C47 O1 C46 C48 1.8(10) 3_767 3_767
C48 O1 C46 C48 -11.3(13) . 3_767
O1 C46 C47 C48 -164.6(11) . 3_767
C47 C46 C47 C48 -152.0(18) 3_767 3_767
O1 C46 C47 O1 -93(5) . 3_767
C47 C46 C47 O1 -81(5) 3_767 3_767
C48 C46 C47 O1 71(5) 3_767 3_767
O1 C46 C47 C46 -12.6(10) . 3_767
C47 C46 C47 C46 0.001(1) 3_767 3_767
C48 C46 C47 C46 152.0(18) 3_767 3_767
O1 C46 C47 C47 -12.6(10) . 3_767
C48 C46 C47 C47 152.0(18) 3_767 3_767
C46 O1 C48 C47 18.2(12) . 3_767
C47 O1 C48 C46 -11.1(9) 3_767 3_767
C46 O1 C48 C46 7.1(8) . 3_767
