#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016126.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_7016126
loop_
_publ_author_name
'Page, Michael J.'
'Mahon, Mary F.'
'Whittlesey, Michael K.'
_publ_section_title
;
 Formation and reactivity of the cyclometallated N-heterocyclic carbene
 complexes [Ru(NHC)'(dppe)(CO)H].
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7858
_journal_page_last               7865
_journal_paper_doi               10.1039/c1dt10299k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C42 H48 N2 O P2 Ru'
_chemical_formula_weight         759.83
_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                 96.524(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9920(2)
_cell_length_b                   16.7110(3)
_cell_length_c                   18.6240(3)
_cell_measurement_reflns_used    72667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3708.05(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66272
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.119
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10843
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0313
_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)+(0.0307P)²+1.9170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                8547
_reflns_number_total             10843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10299k.txt
_cod_data_source_block           h10mkw5
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7016126
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_assembly
_atom_site_disorder_group
Ru1 Ru 0.802928(11) 0.264187(8) 0.090601(7) 0.01815(4) Uani 1 1 d D . .
H1 H 0.8125(19) 0.2335(13) 0.1729(5) 0.041(6) Uiso 1 1 d D . .
P1 P 0.66900(4) 0.16601(3) 0.07907(2) 0.02126(9) Uani 1 1 d . . .
P2 P 0.92737(4) 0.15893(3) 0.07804(2) 0.01998(9) Uani 1 1 d . . .
O1 O 0.78865(14) 0.32368(10) -0.06498(7) 0.0424(4) Uani 1 1 d . . .
N1 N 1.00439(13) 0.39107(9) 0.13277(8) 0.0251(3) Uani 1 1 d . . .
N2 N 0.84904(13) 0.40879(9) 0.17769(8) 0.0231(3) Uani 1 1 d . . .
C1 C 0.79319(15) 0.30144(11) -0.00599(9) 0.0246(4) Uani 1 1 d . . .
C2 C 0.90092(14) 0.35858(10) 0.13428(9) 0.0213(3) Uani 1 1 d . . .
C3 C 1.01463(17) 0.46129(11) 0.17338(11) 0.0317(4) Uani 1 1 d . . .
H3 H 1.0783 0.4954 0.1798 0.038 Uiso 1 1 calc R . .
C4 C 0.91781(17) 0.47171(11) 0.20174(10) 0.0293(4) Uani 1 1 d . . .
H4 H 0.9000 0.5141 0.2324 0.035 Uiso 1 1 calc R . .
C5 C 1.08991(15) 0.36053(11) 0.08956(10) 0.0250(4) Uani 1 1 d . . .
H5 H 1.0700 0.3039 0.0763 0.030 Uiso 1 1 calc R . .
C6 C 1.08865(17) 0.40805(12) 0.01955(11) 0.0318(4) Uani 1 1 d . . .
H6A H 1.1035 0.4652 0.0310 0.038 Uiso 1 1 calc R . .
H6B H 1.0135 0.4040 -0.0084 0.038 Uiso 1 1 calc R . .
C7 C 1.17727(19) 0.37652(14) -0.02606(12) 0.0397(5) Uani 1 1 d . . .
H7A H 1.1584 0.3210 -0.0415 0.048 Uiso 1 1 calc R . .
H7B H 1.1777 0.4099 -0.0700 0.048 Uiso 1 1 calc R . .
C8 C 1.29329(18) 0.37821(14) 0.01698(14) 0.0441(5) Uani 1 1 d . . .
H8A H 1.3491 0.3558 -0.0128 0.053 Uiso 1 1 calc R . .
H8B H 1.3147 0.4343 0.0289 0.053 Uiso 1 1 calc R . .
C9 C 1.29470(16) 0.33022(13) 0.08622(12) 0.0386(5) Uani 1 1 d . . .
H9A H 1.3698 0.3343 0.1141 0.046 Uiso 1 1 calc R . .
H9B H 1.2805 0.2732 0.0741 0.046 Uiso 1 1 calc R . .
C10 C 1.20621(16) 0.36011(13) 0.13250(11) 0.0339(4) Uani 1 1 d . . .
H10A H 1.2256 0.4150 0.1497 0.041 Uiso 1 1 calc R . .
H10B H 1.2054 0.3251 0.1753 0.041 Uiso 1 1 calc R . .
C11 C 0.73496(15) 0.38774(11) 0.19282(9) 0.0247(4) Uani 1 1 d . . .
H11 H 0.7417 0.3450 0.2307 0.030 Uiso 1 1 calc R . .
C12 C 0.67920(15) 0.35043(10) 0.12271(9) 0.0230(3) Uani 1 1 d . . .
H12 H 0.6108 0.3206 0.1335 0.034(6) Uiso 1 1 calc R . .
C13 C 0.64349(16) 0.41730(11) 0.06837(10) 0.0268(4) Uani 1 1 d . . .
H13A H 0.7115 0.4427 0.0530 0.032 Uiso 1 1 calc R . .
H13B H 0.6005 0.3936 0.0251 0.032 Uiso 1 1 calc R . .
C14 C 0.57148(17) 0.48176(12) 0.09952(11) 0.0314(4) Uani 1 1 d . . .
H14A H 0.5497 0.5228 0.0622 0.038 Uiso 1 1 calc R . .
H14B H 0.5021 0.4572 0.1136 0.038 Uiso 1 1 calc R . .
C15 C 0.63657(17) 0.52111(11) 0.16527(11) 0.0314(4) Uani 1 1 d . . .
H15A H 0.7036 0.5486 0.1507 0.038 Uiso 1 1 calc R . .
H15B H 0.5888 0.5616 0.1857 0.038 Uiso 1 1 calc R . .
C16 C 0.67261(17) 0.45823(12) 0.22203(10) 0.0313(4) Uani 1 1 d . . .
H16A H 0.6053 0.4378 0.2423 0.038 Uiso 1 1 calc R . .
H16B H 0.7218 0.4836 0.2619 0.038 Uiso 1 1 calc R . .
C17 C 0.73846(15) 0.06809(10) 0.09237(10) 0.0261(4) Uani 1 1 d . . .
H17A H 0.7597 0.0583 0.1446 0.031 Uiso 1 1 calc R . .
H17B H 0.6866 0.0251 0.0733 0.031 Uiso 1 1 calc R . .
C18 C 0.84283(15) 0.06777(10) 0.05275(10) 0.0255(4) Uani 1 1 d . . .
H18A H 0.8207 0.0670 -0.0001 0.031 Uiso 1 1 calc R . .
H18B H 0.8881 0.0193 0.0660 0.031 Uiso 1 1 calc R . .
C19 C 0.56721(15) 0.16087(11) 0.14582(10) 0.0257(4) Uani 1 1 d . . .
C20 C 0.60458(18) 0.17830(12) 0.21824(10) 0.0328(4) Uani 1 1 d . . .
H20 H 0.6806 0.1934 0.2313 0.039 Uiso 1 1 calc R . .
C21 C 0.5322(2) 0.17387(12) 0.27111(11) 0.0373(5) Uani 1 1 d . . .
H21 H 0.5592 0.1851 0.3200 0.045 Uiso 1 1 calc R . .
C22 C 0.42168(19) 0.15332(14) 0.25290(13) 0.0426(5) Uani 1 1 d . . .
H22 H 0.3717 0.1517 0.2889 0.051 Uiso 1 1 calc R . .
C23 C 0.38388(19) 0.13519(18) 0.18273(13) 0.0526(7) Uani 1 1 d . . .
H23 H 0.3077 0.1201 0.1703 0.063 Uiso 1 1 calc R . .
C24 C 0.45670(17) 0.13870(15) 0.12900(12) 0.0416(5) Uani 1 1 d . . .
H24 H 0.4295 0.1257 0.0805 0.050 Uiso 1 1 calc R . .
C25 C 0.58112(15) 0.15741(11) -0.00758(9) 0.0257(4) Uani 1 1 d . . .
C26 C 0.5750(2) 0.08921(14) -0.05011(12) 0.0414(5) Uani 1 1 d . . .
H26 H 0.6114 0.0415 -0.0323 0.050 Uiso 1 1 calc R . .
C27 C 0.5156(2) 0.09020(16) -0.11923(12) 0.0507(6) Uani 1 1 d . . .
H27 H 0.5128 0.0435 -0.1485 0.061 Uiso 1 1 calc R . .
C28 C 0.46111(19) 0.15856(15) -0.14501(11) 0.0422(5) Uani 1 1 d . . .
H28 H 0.4219 0.1593 -0.1923 0.051 Uiso 1 1 calc R . .
C29 C 0.46350(18) 0.22586(14) -0.10236(11) 0.0374(5) Uani 1 1 d . . .
H29 H 0.4240 0.2726 -0.1195 0.045 Uiso 1 1 calc R . .
C30 C 0.52401(17) 0.22536(12) -0.03393(10) 0.0316(4) Uani 1 1 d . . .
H30 H 0.5262 0.2722 -0.0049 0.038 Uiso 1 1 calc R . .
C31 C 1.02234(15) 0.15433(10) 0.00699(9) 0.0229(3) Uani 1 1 d . . .
C32 C 0.97539(17) 0.16194(11) -0.06506(10) 0.0289(4) Uani 1 1 d . . .
H32 H 0.8967 0.1695 -0.0757 0.035 Uiso 1 1 calc R . .
C33 C 1.04223(19) 0.15861(12) -0.12105(10) 0.0336(4) Uani 1 1 d . . .
H33 H 1.0089 0.1620 -0.1697 0.040 Uiso 1 1 calc R . .
C34 C 1.15725(19) 0.15032(12) -0.10614(11) 0.0347(5) Uani 1 1 d . . .
H34 H 1.2031 0.1491 -0.1445 0.042 Uiso 1 1 calc R . .
C35 C 1.20531(17) 0.14389(12) -0.03554(11) 0.0316(4) Uani 1 1 d . . .
H35 H 1.2844 0.1385 -0.0252 0.038 Uiso 1 1 calc R . .
C36 C 1.13790(16) 0.14529(11) 0.02063(10) 0.0265(4) Uani 1 1 d . . .
H36 H 1.1716 0.1400 0.0691 0.032 Uiso 1 1 calc R . .
C37 C 1.01886(14) 0.12525(10) 0.15834(9) 0.0223(3) Uani 1 1 d . . .
C38 C 1.04531(15) 0.17856(11) 0.21517(9) 0.0262(4) Uani 1 1 d . . .
H38 H 1.0173 0.2317 0.2113 0.031 Uiso 1 1 calc R . .
C39 C 1.11220(16) 0.15509(13) 0.27755(10) 0.0306(4) Uani 1 1 d . . .
H39 H 1.1310 0.1925 0.3154 0.037 Uiso 1 1 calc R . .
C40 C 1.15129(17) 0.07738(13) 0.28462(10) 0.0339(4) Uani 1 1 d . . .
H40 H 1.1951 0.0609 0.3278 0.041 Uiso 1 1 calc R . .
C41 C 1.12648(18) 0.02389(13) 0.22871(11) 0.0364(5) Uani 1 1 d . . .
H41 H 1.1535 -0.0295 0.2334 0.044 Uiso 1 1 calc R . .
C42 C 1.06199(17) 0.04775(11) 0.16550(10) 0.0300(4) Uani 1 1 d . . .
H42 H 1.0472 0.0109 0.1268 0.036 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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
C1 Ru1 C2 95.36(7) . . ?
C1 Ru1 C12 94.14(7) . . ?
C2 Ru1 C12 76.41(7) . . ?
C1 Ru1 P1 100.35(6) . . ?
C2 Ru1 P1 160.20(5) . . ?
C12 Ru1 P1 90.42(5) . . ?
C1 Ru1 P2 97.09(6) . . ?
C2 Ru1 P2 105.77(5) . . ?
C12 Ru1 P2 168.28(5) . . ?
P1 Ru1 P2 84.277(17) . . ?
C1 Ru1 H1 179.2(9) . . ?
C2 Ru1 H1 83.8(8) . . ?
C12 Ru1 H1 85.8(8) . . ?
P1 Ru1 H1 80.5(8) . . ?
P2 Ru1 H1 83.0(8) . . ?
C25 P1 C17 104.80(9) . . ?
C25 P1 C19 103.43(8) . . ?
C17 P1 C19 101.10(8) . . ?
C25 P1 Ru1 117.81(6) . . ?
C17 P1 Ru1 108.83(6) . . ?
C19 P1 Ru1 118.83(6) . . ?
C37 P2 C31 102.17(8) . . ?
C37 P2 C18 102.28(8) . . ?
C31 P2 C18 98.48(8) . . ?
C37 P2 Ru1 118.54(6) . . ?
C31 P2 Ru1 123.88(6) . . ?
C18 P2 Ru1 107.82(6) . . ?
C2 N1 C3 110.47(15) . . ?
C2 N1 C5 124.78(14) . . ?
C3 N1 C5 124.56(15) . . ?
C2 N2 C4 111.43(15) . . ?
C2 N2 C11 117.62(14) . . ?
C4 N2 C11 130.93(15) . . ?
O1 C1 Ru1 179.06(17) . . ?
N1 C2 N2 104.24(14) . . ?
N1 C2 Ru1 140.66(13) . . ?
N2 C2 Ru1 115.06(12) . . ?
C4 C3 N1 107.24(16) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 106.61(16) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
N1 C5 C6 110.40(15) . . ?
N1 C5 C10 111.63(15) . . ?
C6 C5 C10 111.70(15) . . ?
N1 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
C10 C5 H5 107.6 . . ?
C5 C6 C7 110.85(16) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 110.62(19) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.00(17) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.46(17) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C5 111.00(17) . . ?
C9 C10 H10A 109.4 . . ?
C5 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C16 112.79(15) . . ?
N2 C11 C12 105.06(13) . . ?
C16 C11 C12 115.70(15) . . ?
N2 C11 H11 107.6 . . ?
C16 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C11 C12 C13 109.14(14) . . ?
C11 C12 Ru1 104.83(11) . . ?
C13 C12 Ru1 116.35(12) . . ?
C11 C12 H12 108.8 . . ?
C13 C12 H12 108.8 . . ?
Ru1 C12 H12 108.8 . . ?
C14 C13 C12 112.85(15) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 110.34(16) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 109.89(16) . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C11 113.43(15) . . ?
C15 C16 H16A 108.9 . . ?
C11 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C11 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 P1 108.79(12) . . ?
C18 C17 H17A 109.9 . . ?
P1 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
P1 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 P2 109.18(12) . . ?
C17 C18 H18A 109.8 . . ?
P2 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
P2 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C24 C19 C20 117.94(18) . . ?
C24 C19 P1 123.63(15) . . ?
C20 C19 P1 118.41(14) . . ?
C21 C20 C19 120.96(19) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.7(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 118.65(17) . . ?
C26 C25 P1 123.82(15) . . ?
C30 C25 P1 117.36(14) . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.99(19) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.91(19) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C36 C31 C32 118.00(17) . . ?
C36 C31 P2 123.96(13) . . ?
C32 C31 P2 118.04(14) . . ?
C33 C32 C31 120.86(19) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.11(18) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.92(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.97(19) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.11(17) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C42 118.12(16) . . ?
C38 C37 P2 119.05(13) . . ?
C42 C37 P2 122.82(14) . . ?
C39 C38 C37 120.96(17) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.10(18) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.71(18) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.31(19) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.74(18) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
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
Ru1 C1 1.8947(17) . ?
Ru1 C2 2.0770(17) . ?
Ru1 C12 2.1996(17) . ?
Ru1 P1 2.2889(5) . ?
Ru1 P2 2.3356(5) . ?
Ru1 H1 1.608(5) . ?
P1 C25 1.8301(18) . ?
P1 C17 1.8400(18) . ?
P1 C19 1.8406(19) . ?
P2 C37 1.8397(17) . ?
P2 C31 1.8429(18) . ?
P2 C18 1.8606(18) . ?
O1 C1 1.155(2) . ?
N1 C2 1.358(2) . ?
N1 C3 1.394(2) . ?
N1 C5 1.465(2) . ?
N2 C2 1.363(2) . ?
N2 C4 1.379(2) . ?
N2 C11 1.470(2) . ?
C3 C4 1.340(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.525(3) . ?
C5 C10 1.527(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.528(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.525(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.528(3) . ?
C11 C12 1.530(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.536(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.535(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.377(3) . ?
C19 C20 1.403(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 C30 1.387(3) . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(3) . ?
C31 C32 1.401(2) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.392(2) . ?
C37 C42 1.395(3) . ?
C38 C39 1.391(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 P1 C25 -7.58(9) . . . . ?
C2 Ru1 P1 C25 134.36(15) . . . . ?
C12 Ru1 P1 C25 86.70(8) . . . . ?
P2 Ru1 P1 C25 -103.78(7) . . . . ?
C1 Ru1 P1 C17 111.43(8) . . . . ?
C2 Ru1 P1 C17 -106.62(15) . . . . ?
C12 Ru1 P1 C17 -154.29(8) . . . . ?
P2 Ru1 P1 C17 15.24(6) . . . . ?
C1 Ru1 P1 C19 -133.75(9) . . . . ?
C2 Ru1 P1 C19 8.20(16) . . . . ?
C12 Ru1 P1 C19 -39.46(8) . . . . ?
P2 Ru1 P1 C19 130.06(7) . . . . ?
C1 Ru1 P2 C37 153.50(8) . . . . ?
C2 Ru1 P2 C37 55.86(8) . . . . ?
C12 Ru1 P2 C37 -43.3(2) . . . . ?
P1 Ru1 P2 C37 -106.75(7) . . . . ?
C1 Ru1 P2 C31 22.64(9) . . . . ?
C2 Ru1 P2 C31 -75.00(8) . . . . ?
C12 Ru1 P2 C31 -174.1(2) . . . . ?
P1 Ru1 P2 C31 122.40(7) . . . . ?
C1 Ru1 P2 C18 -91.09(8) . . . . ?
C2 Ru1 P2 C18 171.28(8) . . . . ?
C12 Ru1 P2 C18 72.1(2) . . . . ?
P1 Ru1 P2 C18 8.67(6) . . . . ?
C2 Ru1 C1 O1 84(12) . . . . ?
C12 Ru1 C1 O1 161(12) . . . . ?
P1 Ru1 C1 O1 -108(12) . . . . ?
P2 Ru1 C1 O1 -23(12) . . . . ?
C3 N1 C2 N2 -1.39(19) . . . . ?
C5 N1 C2 N2 -176.51(15) . . . . ?
C3 N1 C2 Ru1 175.96(15) . . . . ?
C5 N1 C2 Ru1 0.8(3) . . . . ?
C4 N2 C2 N1 0.93(19) . . . . ?
C11 N2 C2 N1 -177.50(14) . . . . ?
C4 N2 C2 Ru1 -177.22(11) . . . . ?
C11 N2 C2 Ru1 4.36(19) . . . . ?
C1 Ru1 C2 N1 -65.1(2) . . . . ?
C12 Ru1 C2 N1 -158.1(2) . . . . ?
P1 Ru1 C2 N1 152.38(13) . . . . ?
P2 Ru1 C2 N1 33.8(2) . . . . ?
C1 Ru1 C2 N2 112.02(13) . . . . ?
C12 Ru1 C2 N2 19.05(12) . . . . ?
P1 Ru1 C2 N2 -30.5(2) . . . . ?
P2 Ru1 C2 N2 -149.04(11) . . . . ?
C2 N1 C3 C4 1.4(2) . . . . ?
C5 N1 C3 C4 176.51(16) . . . . ?
N1 C3 C4 N2 -0.7(2) . . . . ?
C2 N2 C4 C3 -0.1(2) . . . . ?
C11 N2 C4 C3 178.04(17) . . . . ?
C2 N1 C5 C6 97.97(19) . . . . ?
C3 N1 C5 C6 -76.5(2) . . . . ?
C2 N1 C5 C10 -137.14(17) . . . . ?
C3 N1 C5 C10 48.4(2) . . . . ?
N1 C5 C6 C7 -179.81(16) . . . . ?
C10 C5 C6 C7 55.3(2) . . . . ?
C5 C6 C7 C8 -56.3(2) . . . . ?
C6 C7 C8 C9 57.0(2) . . . . ?
C7 C8 C9 C10 -56.5(2) . . . . ?
C8 C9 C10 C5 54.9(2) . . . . ?
N1 C5 C10 C9 -178.54(16) . . . . ?
C6 C5 C10 C9 -54.4(2) . . . . ?
C2 N2 C11 C16 -162.86(15) . . . . ?
C4 N2 C11 C16 19.1(3) . . . . ?
C2 N2 C11 C12 -35.98(19) . . . . ?
C4 N2 C11 C12 145.96(17) . . . . ?
N2 C11 C12 C13 -78.00(17) . . . . ?
C16 C11 C12 C13 47.1(2) . . . . ?
N2 C11 C12 Ru1 47.31(14) . . . . ?
C16 C11 C12 Ru1 172.39(13) . . . . ?
C1 Ru1 C12 C11 -130.92(12) . . . . ?
C2 Ru1 C12 C11 -36.40(11) . . . . ?
P1 Ru1 C12 C11 128.68(11) . . . . ?
P2 Ru1 C12 C11 65.8(3) . . . . ?
C1 Ru1 C12 C13 -10.27(14) . . . . ?
C2 Ru1 C12 C13 84.25(13) . . . . ?
P1 Ru1 C12 C13 -110.68(13) . . . . ?
P2 Ru1 C12 C13 -173.59(16) . . . . ?
C11 C12 C13 C14 -52.9(2) . . . . ?
Ru1 C12 C13 C14 -171.18(12) . . . . ?
C12 C13 C14 C15 60.2(2) . . . . ?
C13 C14 C15 C16 -57.9(2) . . . . ?
C14 C15 C16 C11 52.3(2) . . . . ?
N2 C11 C16 C15 72.4(2) . . . . ?
C12 C11 C16 C15 -48.6(2) . . . . ?
C25 P1 C17 C18 84.53(13) . . . . ?
C19 P1 C17 C18 -168.22(12) . . . . ?
Ru1 P1 C17 C18 -42.34(13) . . . . ?
P1 C17 C18 P2 50.02(14) . . . . ?
C37 P2 C18 C17 89.02(13) . . . . ?
C31 P2 C18 C17 -166.47(12) . . . . ?
Ru1 P2 C18 C17 -36.68(13) . . . . ?
C25 P1 C19 C24 11.7(2) . . . . ?
C17 P1 C19 C24 -96.60(19) . . . . ?
Ru1 P1 C19 C24 144.49(16) . . . . ?
C25 P1 C19 C20 -170.11(15) . . . . ?
C17 P1 C19 C20 81.56(16) . . . . ?
Ru1 P1 C19 C20 -37.34(17) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
P1 C19 C20 C21 -178.71(16) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
P1 C19 C24 C23 179.28(19) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C17 P1 C25 C26 -0.5(2) . . . . ?
C19 P1 C25 C26 -105.98(19) . . . . ?
Ru1 P1 C25 C26 120.66(17) . . . . ?
C17 P1 C25 C30 -175.71(15) . . . . ?
C19 P1 C25 C30 78.76(16) . . . . ?
Ru1 P1 C25 C30 -54.59(17) . . . . ?
C30 C25 C26 C27 2.3(3) . . . . ?
P1 C25 C26 C27 -172.94(19) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 2.0(3) . . . . ?
C26 C25 C30 C29 -1.3(3) . . . . ?
P1 C25 C30 C29 174.19(16) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C37 P2 C31 C36 -12.88(17) . . . . ?
C18 P2 C31 C36 -117.49(16) . . . . ?
Ru1 P2 C31 C36 124.30(14) . . . . ?
C37 P2 C31 C32 168.40(14) . . . . ?
C18 P2 C31 C32 63.79(15) . . . . ?
Ru1 P2 C31 C32 -54.42(16) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
P2 C31 C32 C33 -179.69(15) . . . . ?
C31 C32 C33 C34 -2.2(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
P2 C31 C36 C35 -178.66(14) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C31 P2 C37 C38 115.23(15) . . . . ?
C18 P2 C37 C38 -143.16(15) . . . . ?
Ru1 P2 C37 C38 -24.80(17) . . . . ?
C31 P2 C37 C42 -65.78(17) . . . . ?
C18 P2 C37 C42 35.84(17) . . . . ?
Ru1 P2 C37 C42 154.19(14) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?
P2 C37 C38 C39 178.60(14) . . . . ?
C37 C38 C39 C40 -1.6(3) . . . . ?
C38 C39 C40 C41 1.9(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C37 -1.8(3) . . . . ?
C38 C37 C42 C41 2.1(3) . . . . ?
P2 C37 C42 C41 -176.90(15) . . . . ?
