#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/35/4113501.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_4113501
loop_
_publ_author_name
'Tina M. Trnka'
'John P. Morgan'
'Melanie S. Sanford'
'Thomas E. Wilhelm'
'Matthias Scholl'
'Tae-Lim Choi'
'Sheng Ding'
'Michael W. Day'
'Robert H. Grubbs'
_publ_contact_author
;       Lawrence M. Henling
        Beckman Institute
        California Institute of Technology
        Pasadena, CA  91125
        USA
;
_publ_contact_author_email       xray@caltech.edu
_publ_contact_author_fax         '(626) 449 4159'
_publ_contact_author_phone       '(626) 395 2735'
_publ_section_title
;
 Synthesis and Activity of Ruthenium Alkylidene Complexes Coordinated with
 Phosphine and N-Heterocyclic Carbene Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2546
_journal_page_last               2558
_journal_paper_doi               10.1021/ja021146w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C40.5 H59 Cl2 N2 O P Ru'
_chemical_formula_weight         792.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'Calculated geometric positions'
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.336(2)
_cell_angle_beta                 103.4280(10)
_cell_angle_gamma                91.8140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2758(9)
_cell_length_b                   13.0394(11)
_cell_length_c                   14.7233(13)
_cell_measurement_reflns_used    14812
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.27
_cell_volume                     1915.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 8 f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28236
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8550
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                7057
_reflns_number_total             8728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021146w_s1_2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_formula_sum        'C40.50 H59 Cl2 N2 O P Ru'
_cod_database_code               4113501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ru1 Ru 0.757308(19) 0.778752(16) 0.706639(14) 0.01158(6) Uani 1 1 d .
Cl1 Cl 0.97534(6) 0.86547(5) 0.72241(5) 0.01994(14) Uani 1 1 d .
P1 P 0.86960(6) 0.62288(5) 0.74886(4) 0.01220(14) Uani 1 1 d .
O1 O 0.51083(18) 0.68034(14) 0.73684(14) 0.0246(4) Uani 1 1 d .
N1 N 0.60415(19) 0.96855(16) 0.73395(14) 0.0147(4) Uani 1 1 d .
N2 N 0.67968(19) 0.97376(16) 0.60736(14) 0.0138(4) Uani 1 1 d .
C1 C 0.6051(3) 0.7194(2) 0.72619(18) 0.0183(6) Uani 1 1 d .
C2 C 0.6757(2) 0.91821(19) 0.68215(17) 0.0142(5) Uani 1 1 d .
C3 C 0.5460(3) 1.0619(2) 0.69204(18) 0.0186(6) Uani 1 1 d .
H3A H 0.5697 1.1223 0.7365 0.022 Uiso 1 1 calc R
H3B H 0.4473 1.0538 0.6710 0.022 Uiso 1 1 calc R
C4 C 0.6109(3) 1.0716(2) 0.60948(19) 0.0203(6) Uani 1 1 d .
H4A H 0.5426 1.0789 0.5506 0.024 Uiso 1 1 calc R
H4B H 0.6755 1.1312 0.6195 0.024 Uiso 1 1 calc R
C5 C 0.5914(2) 0.93843(19) 0.82493(18) 0.0155(5) Uani 1 1 d .
C6 C 0.4717(2) 0.8913(2) 0.83435(19) 0.0183(6) Uani 1 1 d .
C7 C 0.4647(3) 0.8604(2) 0.9222(2) 0.0221(6) Uani 1 1 d .
H7 H 0.3842 0.8276 0.9297 0.027 Uiso 1 1 calc R
C8 C 0.5716(3) 0.8758(2) 0.99967(19) 0.0224(6) Uani 1 1 d .
C9 C 0.6870(3) 0.9260(2) 0.98822(19) 0.0218(6) Uani 1 1 d .
H9 H 0.7597 0.9386 1.0410 0.026 Uiso 1 1 calc R
C10 C 0.6998(3) 0.9585(2) 0.90190(19) 0.0186(6) Uani 1 1 d .
C11 C 0.3516(2) 0.8758(2) 0.7537(2) 0.0244(6) Uani 1 1 d .
H11A H 0.3000 0.9381 0.7477 0.037 Uiso 1 1 calc R
H11B H 0.2953 0.8178 0.7648 0.037 Uiso 1 1 calc R
H11C H 0.3812 0.8615 0.6960 0.037 Uiso 1 1 calc R
C12 C 0.5616(3) 0.8406(2) 1.0947(2) 0.0319(7) Uani 1 1 d .
H12A H 0.4683 0.8424 1.0999 0.048 Uiso 1 1 calc R
H12B H 0.6179 0.8864 1.1436 0.048 Uiso 1 1 calc R
H12C H 0.5921 0.7703 1.1020 0.048 Uiso 1 1 calc R
C13 C 0.8251(2) 1.0157(2) 0.8920(2) 0.0243(6) Uani 1 1 d .
H13A H 0.8753 0.9713 0.8584 0.036 Uiso 1 1 calc R
H13B H 0.8806 1.0359 0.9541 0.036 Uiso 1 1 calc R
H13C H 0.8007 1.0773 0.8568 0.036 Uiso 1 1 calc R
C14 C 0.7351(2) 0.93686(19) 0.53176(17) 0.0133(5) Uani 1 1 d .
C15 C 0.7985(2) 1.0030(2) 0.48139(18) 0.0151(5) Uani 1 1 d .
C16 C 0.8475(2) 0.9603(2) 0.40813(18) 0.0176(6) Uani 1 1 d .
H16 H 0.8891 1.0048 0.3728 0.021 Uiso 1 1 calc R
C17 C 0.8382(2) 0.8559(2) 0.38444(18) 0.0187(6) Uani 1 1 d .
C18 C 0.7797(2) 0.7925(2) 0.43835(17) 0.0166(5) Uani 1 1 d .
H18 H 0.7750 0.7205 0.4247 0.020 Uiso 1 1 calc R
C19 C 0.7274(2) 0.83004(19) 0.51157(17) 0.0137(5) Uani 1 1 d .
C20 C 0.8217(2) 1.1171(2) 0.50303(19) 0.0208(6) Uani 1 1 d .
H20A H 0.7369 1.1512 0.4834 0.031 Uiso 1 1 calc R
H20B H 0.8862 1.1440 0.4693 0.031 Uiso 1 1 calc R
H20C H 0.8573 1.1301 0.5704 0.031 Uiso 1 1 calc R
C21 C 0.8910(3) 0.8125(2) 0.30390(19) 0.0273(7) Uani 1 1 d .
H21A H 0.9334 0.8681 0.2767 0.041 Uiso 1 1 calc R
H21B H 0.8167 0.7801 0.2562 0.041 Uiso 1 1 calc R
H21C H 0.9570 0.7613 0.3266 0.041 Uiso 1 1 calc R
C22 C 0.6617(2) 0.75794(19) 0.56453(17) 0.0163(5) Uani 1 1 d .
H22A H 0.6693 0.6862 0.5423 0.020 Uiso 1 1 calc R
H22B H 0.5655 0.7721 0.5550 0.020 Uiso 1 1 calc R
C23 C 0.9271(2) 0.6277(2) 0.87928(17) 0.0151(5) Uani 1 1 d .
H23 H 0.9438 0.5559 0.8992 0.018 Uiso 1 1 calc R
C24 C 0.8177(2) 0.6693(2) 0.92448(18) 0.0191(6) Uani 1 1 d .
H24A H 0.7332 0.6281 0.9002 0.023 Uiso 1 1 calc R
H24B H 0.8015 0.7412 0.9073 0.023 Uiso 1 1 calc R
C25 C 0.8581(3) 0.6652(2) 1.03104(18) 0.0235(6) Uani 1 1 d .
H25A H 0.7863 0.6930 1.0584 0.028 Uiso 1 1 calc R
H25B H 0.8697 0.5930 1.0484 0.028 Uiso 1 1 calc R
C26 C 0.9881(3) 0.7275(2) 1.07019(19) 0.0280(7) Uani 1 1 d .
H26A H 1.0166 0.7195 1.1384 0.034 Uiso 1 1 calc R
H26B H 0.9732 0.8011 1.0597 0.034 Uiso 1 1 calc R
C27 C 1.0984(3) 0.6923(2) 1.02361(18) 0.0233(6) Uani 1 1 d .
H27A H 1.1793 0.7379 1.0467 0.028 Uiso 1 1 calc R
H27B H 1.1219 0.6218 1.0419 0.028 Uiso 1 1 calc R
C28 C 1.0573(2) 0.6934(2) 0.91699(18) 0.0199(6) Uani 1 1 d .
H28A H 1.1296 0.6660 0.8900 0.024 Uiso 1 1 calc R
H28B H 1.0435 0.7650 0.8979 0.024 Uiso 1 1 calc R
C29 C 1.0278(2) 0.60630(19) 0.71097(17) 0.0136(5) Uani 1 1 d .
H29 H 1.0875 0.6665 0.7405 0.016 Uiso 1 1 calc R
C30 C 1.1057(2) 0.5118(2) 0.74500(18) 0.0168(5) Uani 1 1 d .
H30A H 1.0554 0.4490 0.7140 0.020 Uiso 1 1 calc R
H30B H 1.1157 0.5079 0.8133 0.020 Uiso 1 1 calc R
C31 C 1.2442(2) 0.5175(2) 0.72310(18) 0.0184(6) Uani 1 1 d .
H31A H 1.2975 0.5766 0.7591 0.022 Uiso 1 1 calc R
H31B H 1.2915 0.4541 0.7426 0.022 Uiso 1 1 calc R
C32 C 1.2332(2) 0.5294(2) 0.61900(18) 0.0199(6) Uani 1 1 d .
H32A H 1.3241 0.5385 0.6078 0.024 Uiso 1 1 calc R
H32B H 1.1907 0.4660 0.5838 0.024 Uiso 1 1 calc R
C33 C 1.1513(2) 0.6207(2) 0.58323(18) 0.0166(5) Uani 1 1 d .
H33A H 1.1406 0.6227 0.5148 0.020 Uiso 1 1 calc R
H33B H 1.1997 0.6850 0.6125 0.020 Uiso 1 1 calc R
C34 C 1.0124(2) 0.6144(2) 0.60536(17) 0.0163(5) Uani 1 1 d .
H34A H 0.9632 0.6765 0.5843 0.020 Uiso 1 1 calc R
H34B H 0.9603 0.5536 0.5716 0.020 Uiso 1 1 calc R
C35 C 0.7796(2) 0.49524(19) 0.71935(17) 0.0143(5) Uani 1 1 d .
H35 H 0.8499 0.4432 0.7237 0.017 Uiso 1 1 calc R
C36 C 0.6898(2) 0.4617(2) 0.78341(18) 0.0170(6) Uani 1 1 d .
H36A H 0.7430 0.4639 0.8489 0.020 Uiso 1 1 calc R
H36B H 0.6167 0.5102 0.7799 0.020 Uiso 1 1 calc R
C37 C 0.6297(3) 0.3530(2) 0.75540(18) 0.0208(6) Uani 1 1 d .
H37A H 0.5701 0.3341 0.7967 0.025 Uiso 1 1 calc R
H37B H 0.7024 0.3037 0.7636 0.025 Uiso 1 1 calc R
C38 C 0.5501(2) 0.3458(2) 0.65405(18) 0.0172(6) Uani 1 1 d .
H38A H 0.5162 0.2741 0.6366 0.021 Uiso 1 1 calc R
H38B H 0.4721 0.3899 0.6471 0.021 Uiso 1 1 calc R
C39 C 0.6372(3) 0.3796(2) 0.58889(19) 0.0205(6) Uani 1 1 d .
H39A H 0.5824 0.3784 0.5239 0.025 Uiso 1 1 calc R
H39B H 0.7100 0.3313 0.5909 0.025 Uiso 1 1 calc R
C40 C 0.6976(2) 0.4883(2) 0.61794(18) 0.0182(6) Uani 1 1 d .
H40A H 0.7559 0.5081 0.5761 0.022 Uiso 1 1 calc R
H40B H 0.6247 0.5373 0.6109 0.022 Uiso 1 1 calc R
Cl2 Cl 0.3764(2) 0.58126(18) 0.98868(17) 0.0417(5) Uani 0.50 1 d P
Cl3 Cl 0.5706(3) 0.4253(4) 1.0244(3) 0.1119(17) Uani 0.50 1 d P
C42 C 0.4970(11) 0.5274(14) 0.9574(7) 0.144(7) Uani 0.50 1 d P
H42A H 0.5681 0.5807 0.9583 0.173 Uiso 0.50 1 calc PR
H42B H 0.4644 0.5008 0.8918 0.173 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 93.69(10) . . yes
C1 Ru1 C22 84.72(11) . . yes
C2 Ru1 C22 79.27(10) . . yes
C1 Ru1 P1 89.12(8) . . yes
C2 Ru1 P1 174.14(7) . . yes
C22 Ru1 P1 106.14(7) . . yes
C1 Ru1 Cl1 165.73(8) . . yes
C2 Ru1 Cl1 87.38(7) . . yes
C22 Ru1 Cl1 109.43(7) . . yes
P1 Ru1 Cl1 88.64(2) . . yes
C29 P1 C35 103.73(11) . . ?
C29 P1 C23 102.57(11) . . ?
C35 P1 C23 104.08(11) . . ?
C29 P1 Ru1 116.06(8) . . ?
C35 P1 Ru1 120.98(8) . . ?
C23 P1 Ru1 107.36(8) . . ?
C2 N1 C5 123.9(2) . . ?
C2 N1 C3 113.5(2) . . ?
C5 N1 C3 122.4(2) . . ?
C2 N2 C14 123.0(2) . . ?
C2 N2 C4 112.1(2) . . ?
C14 N2 C4 124.8(2) . . ?
O1 C1 Ru1 178.2(2) . . ?
N1 C2 N2 108.2(2) . . ?
N1 C2 Ru1 126.71(19) . . ?
N2 C2 Ru1 125.02(18) . . ?
N1 C3 C4 102.2(2) . . ?
N1 C3 H3A 111.3 . . ?
C4 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 C3 103.2(2) . . ?
N2 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
N2 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C6 C5 C10 121.7(2) . . ?
C6 C5 N1 119.5(2) . . ?
C10 C5 N1 118.8(2) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C11 119.9(2) . . ?
C5 C6 C11 122.2(2) . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C12 121.1(3) . . ?
C9 C8 C12 120.6(3) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C5 117.9(2) . . ?
C9 C10 C13 120.9(2) . . ?
C5 C10 C13 121.1(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.5(2) . . ?
C15 C14 N2 122.1(2) . . ?
C19 C14 N2 117.4(2) . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C20 124.3(2) . . ?
C16 C15 C20 117.6(2) . . ?
C17 C16 C15 123.1(2) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 117.2(2) . . ?
C16 C17 C21 121.6(3) . . ?
C18 C17 C21 121.2(2) . . ?
C19 C18 C17 122.7(2) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C14 118.4(2) . . ?
C18 C19 C22 119.9(2) . . ?
C14 C19 C22 121.7(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 Ru1 108.11(15) . . ?
C19 C22 H22A 110.1 . . ?
Ru1 C22 H22A 110.1 . . ?
C19 C22 H22B 110.1 . . ?
Ru1 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C28 108.7(2) . . ?
C24 C23 P1 110.50(17) . . ?
C28 C23 P1 113.48(17) . . ?
C24 C23 H23 108.0 . . ?
C28 C23 H23 108.0 . . ?
P1 C23 H23 108.0 . . ?
C23 C24 C25 111.2(2) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 110.5(2) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 111.0(2) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 112.7(2) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C23 110.3(2) . . ?
C27 C28 H28A 109.6 . . ?
C23 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C23 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 110.4(2) . . ?
C30 C29 P1 116.15(17) . . ?
C34 C29 P1 113.57(16) . . ?
C30 C29 H29 105.2 . . ?
C34 C29 H29 105.2 . . ?
P1 C29 H29 105.2 . . ?
C29 C30 C31 110.5(2) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 111.1(2) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.8(2) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 111.5(2) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C29 C34 C33 109.73(19) . . ?
C29 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C29 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C40 C35 C36 108.99(19) . . ?
C40 C35 P1 111.01(17) . . ?
C36 C35 P1 116.55(18) . . ?
C40 C35 H35 106.6 . . ?
C36 C35 H35 106.6 . . ?
P1 C35 H35 106.6 . . ?
C37 C36 C35 111.1(2) . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 111.0(2) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 110.8(2) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 110.5(2) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C35 C40 C39 111.6(2) . . ?
C35 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C35 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
Cl3 Cl2 C42 18.3(9) 2_667 . ?
Cl3 Cl2 C42 58.7(6) 2_667 2_667 ?
C42 Cl2 C42 45.9(6) . 2_667 ?
Cl2 Cl3 C42 150.6(14) 2_667 2_667 ?
Cl2 Cl3 C42 103.7(8) 2_667 . ?
C42 Cl3 C42 55.4(8) 2_667 . ?
Cl2 C42 Cl3 117.1(6) . . ?
Cl2 C42 H42A 108.0 . . ?
Cl3 C42 H42A 108.0 . . ?
Cl2 C42 H42B 108.0 . . ?
Cl3 C42 H42B 108.0 . . ?
H42A C42 H42B 107.3 . . ?
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 1.811(3) . yes
Ru1 C2 2.037(3) . yes
Ru1 C22 2.097(2) . yes
Ru1 P1 2.4016(7) . yes
Ru1 Cl1 2.4350(6) . yes
P1 C29 1.853(2) . ?
P1 C35 1.863(2) . ?
P1 C23 1.871(2) . ?
O1 C1 1.126(3) . ?
N1 C2 1.343(3) . ?
N1 C5 1.445(3) . ?
N1 C3 1.468(3) . ?
N2 C2 1.350(3) . ?
N2 C14 1.436(3) . ?
N2 C4 1.481(3) . ?
C3 C4 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.395(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.387(4) . ?
C6 C11 1.503(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(4) . ?
C8 C12 1.514(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C13 1.508(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.400(3) . ?
C14 C19 1.408(3) . ?
C15 C16 1.395(4) . ?
C15 C20 1.509(3) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 C21 1.511(4) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C22 1.487(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(3) . ?
C23 C28 1.542(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.531(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(3) . ?
C29 C34 1.535(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.532(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.532(3) . ?
C35 C36 1.531(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.531(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.532(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Cl2 Cl3 0.626(3) 2_667 ?
Cl2 C42 1.592(11) . ?
Cl2 C42 2.015(14) 2_667 ?
Cl3 Cl2 0.626(3) 2_667 ?
Cl3 C42 1.017(12) 2_667 ?
Cl3 C42 1.773(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
