#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/40/4114062.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_4114062
loop_
_publ_author_name
'Jennifer A. Love'
'Melanie S. Sanford'
'Michael W. Day'
'Robert H. Grubbs'
_publ_section_title
;
 Synthesis, Structure, and Activity of Enhanced Initiators for Olefin
 Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10103
_journal_page_last               10109
_journal_paper_doi               10.1021/ja027472t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C53 H54 Cl2 N2 P Ru'
_chemical_formula_weight         921.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.6408(7)
_cell_length_b                   23.6408(7)
_cell_length_c                   45.2398(19)
_cell_measurement_reflns_used    34954
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.18
_cell_volume                     21896.5(13)
_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 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 5 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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            110902
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale Brown'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Plates
_exptl_crystal_F_000             8622
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.084
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.793
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      8.199
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                8768
_reflns_number_total             11939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027472tsi20030515_033334_3.cif
_cod_data_source_block           jal42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

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

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4114062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ru Ru 0.00893(4) 0.32283(4) 0.115129(17) 0.0186(2) Uani 1 1 d . . .
Cl1 Cl -0.10473(12) 0.26704(12) 0.10395(6) 0.0272(6) Uani 1 1 d . . .
Cl2 Cl 0.11466(12) 0.36876(12) 0.13731(5) 0.0259(6) Uani 1 1 d . . .
P P 0.01679(12) 0.23118(12) 0.09734(6) 0.0195(6) Uani 1 1 d . . .
N1 N -0.0364(4) 0.3770(4) 0.16472(17) 0.0217(19) Uani 1 1 d . . .
N2 N -0.0203(4) 0.4352(4) 0.12507(18) 0.026(2) Uani 1 1 d . . .
C1 C 0.0461(5) 0.3717(5) 0.0815(2) 0.022(2) Uani 1 1 d . . .
H1 H 0.0854 0.4112 0.0856 0.026 Uiso 1 1 calc R . .
C2 C 0.0302(5) 0.3648(5) 0.0502(2) 0.025(2) Uani 1 1 d . . .
C3 C -0.0300(5) 0.3195(5) 0.0381(2) 0.033(3) Uani 1 1 d . . .
H3 H -0.0642 0.2900 0.0507 0.039 Uiso 1 1 calc R . .
C4 C -0.0404(6) 0.3170(6) 0.0077(2) 0.040(3) Uani 1 1 d . . .
H4 H -0.0816 0.2861 -0.0004 0.048 Uiso 1 1 calc R . .
C5 C 0.0087(7) 0.3591(6) -0.0106(2) 0.044(3) Uani 1 1 d . . .
H5 H 0.0013 0.3572 -0.0313 0.053 Uiso 1 1 calc R . .
C6 C 0.0692(6) 0.4045(6) 0.0006(3) 0.042(3) Uani 1 1 d . . .
H6 H 0.1032 0.4334 -0.0122 0.051 Uiso 1 1 calc R . .
C7 C 0.0792(5) 0.4072(5) 0.0306(2) 0.033(3) Uani 1 1 d . . .
H7 H 0.1205 0.4386 0.0383 0.040 Uiso 1 1 calc R . .
C8 C -0.0133(5) 0.3868(5) 0.1370(2) 0.021(2) Uani 1 1 d . . .
C9 C -0.0631(5) 0.4197(5) 0.1731(2) 0.030(3) Uani 1 1 d . . .
H9A H -0.0401 0.4470 0.1905 0.036 Uiso 1 1 calc R . .
H9B H -0.1104 0.3938 0.1774 0.036 Uiso 1 1 calc R . .
C10 C -0.0502(6) 0.4613(5) 0.1456(2) 0.033(3) Uani 1 1 d . . .
H10A H -0.0913 0.4562 0.1375 0.040 Uiso 1 1 calc R . .
H10B H -0.0199 0.5080 0.1499 0.040 Uiso 1 1 calc R . .
C11 C -0.0295(5) 0.3368(5) 0.1869(2) 0.021(2) Uani 1 1 d . . .
C12 C 0.0287(5) 0.3631(5) 0.2035(2) 0.026(2) Uani 1 1 d . . .
C13 C 0.0338(5) 0.3239(5) 0.2251(2) 0.029(3) Uani 1 1 d . . .
H13 H 0.0731 0.3405 0.2361 0.034 Uiso 1 1 calc R . .
C14 C -0.0166(5) 0.2617(5) 0.2310(2) 0.029(3) Uani 1 1 d . . .
C15 C -0.0739(5) 0.2381(5) 0.2154(2) 0.029(3) Uani 1 1 d . . .
H15 H -0.1089 0.1955 0.2196 0.035 Uiso 1 1 calc R . .
C16 C -0.0826(5) 0.2750(5) 0.1933(2) 0.024(2) Uani 1 1 d . . .
C17 C 0.0825(5) 0.4323(5) 0.1995(2) 0.030(3) Uani 1 1 d . . .
H17A H 0.1118 0.4457 0.2166 0.044 Uiso 0.50 1 calc PR . .
H17B H 0.0637 0.4609 0.1977 0.044 Uiso 0.50 1 calc PR . .
H17C H 0.1071 0.4355 0.1815 0.044 Uiso 0.50 1 calc PR . .
H17D H 0.0766 0.4490 0.1806 0.044 Uiso 0.50 1 calc PR . .
H17E H 0.1247 0.4338 0.1995 0.044 Uiso 0.50 1 calc PR . .
H17F H 0.0814 0.4593 0.2157 0.044 Uiso 0.50 1 calc PR . .
C18 C -0.0100(6) 0.2205(6) 0.2544(2) 0.043(3) Uani 1 1 d . . .
H18A H 0.0335 0.2447 0.2634 0.064 Uiso 1 1 calc R . .
H18B H -0.0156 0.1802 0.2454 0.064 Uiso 1 1 calc R . .
H18C H -0.0434 0.2096 0.2696 0.064 Uiso 1 1 calc R . .
C19 C -0.1486(5) 0.2503(5) 0.1787(2) 0.034(3) Uani 1 1 d . . .
H19A H -0.1456 0.2823 0.1641 0.051 Uiso 1 1 calc R . .
H19B H -0.1811 0.2441 0.1937 0.051 Uiso 1 1 calc R . .
H19C H -0.1617 0.2086 0.1688 0.051 Uiso 1 1 calc R . .
C20 C 0.0111(5) 0.4719(5) 0.0988(2) 0.027(2) Uani 1 1 d . . .
C21 C 0.0764(6) 0.5175(5) 0.1002(2) 0.030(3) Uani 1 1 d . . .
C22 C 0.1071(6) 0.5542(5) 0.0749(3) 0.039(3) Uani 1 1 d . . .
H22 H 0.1523 0.5858 0.0756 0.047 Uiso 1 1 calc R . .
C23 C 0.0724(7) 0.5452(6) 0.0485(3) 0.041(3) Uani 1 1 d . . .
C24 C 0.0063(6) 0.5006(5) 0.0486(2) 0.036(3) Uani 1 1 d . . .
H24 H -0.0183 0.4955 0.0311 0.043 Uiso 1 1 calc R . .
C25 C -0.0255(6) 0.4631(5) 0.0733(2) 0.031(3) Uani 1 1 d . . .
C26 C 0.1158(5) 0.5285(5) 0.1281(2) 0.035(3) Uani 1 1 d . . .
H26A H 0.0874 0.4995 0.1437 0.053 Uiso 1 1 calc R . .
H26B H 0.1344 0.5741 0.1344 0.053 Uiso 1 1 calc R . .
H26C H 0.1511 0.5192 0.1242 0.053 Uiso 1 1 calc R . .
C27 C 0.1077(7) 0.5825(6) 0.0207(3) 0.057(4) Uani 1 1 d . . .
H27A H 0.0761 0.5707 0.0045 0.085 Uiso 1 1 calc R . .
H27B H 0.1410 0.5713 0.0152 0.085 Uiso 1 1 calc R . .
H27C H 0.1285 0.6296 0.0244 0.085 Uiso 1 1 calc R . .
C28 C -0.0979(6) 0.4128(5) 0.0720(2) 0.038(3) Uani 1 1 d . . .
H28A H -0.1115 0.4022 0.0514 0.057 Uiso 0.50 1 calc PR . .
H28B H -0.1230 0.4306 0.0814 0.057 Uiso 0.50 1 calc PR . .
H28C H -0.1059 0.3731 0.0825 0.057 Uiso 0.50 1 calc PR . .
H28D H -0.1154 0.4018 0.0922 0.057 Uiso 0.50 1 calc PR . .
H28E H -0.1039 0.3733 0.0621 0.057 Uiso 0.50 1 calc PR . .
H28F H -0.1210 0.4308 0.0610 0.057 Uiso 0.50 1 calc PR . .
C29 C -0.0112(4) 0.1666(5) 0.1255(2) 0.019(2) Uani 1 1 d . . .
C30 C -0.0036(5) 0.1848(5) 0.1552(2) 0.025(2) Uani 1 1 d . . .
H30 H 0.0127 0.2291 0.1605 0.030 Uiso 1 1 calc R . .
C31 C -0.0200(5) 0.1376(5) 0.1769(2) 0.030(3) Uani 1 1 d . . .
H31 H -0.0151 0.1498 0.1971 0.036 Uiso 1 1 calc R . .
C32 C -0.0431(5) 0.0739(5) 0.1694(2) 0.031(3) Uani 1 1 d . . .
H32 H -0.0538 0.0421 0.1845 0.037 Uiso 1 1 calc R . .
C33 C -0.0510(5) 0.0556(5) 0.1403(2) 0.027(2) Uani 1 1 d . . .
H33 H -0.0670 0.0112 0.1352 0.032 Uiso 1 1 calc R . .
C34 C -0.0358(4) 0.1011(5) 0.1184(2) 0.024(2) Uani 1 1 d . . .
H34 H -0.0421 0.0879 0.0983 0.028 Uiso 1 1 calc R . .
C35 C 0.0982(5) 0.2452(5) 0.0874(2) 0.022(2) Uani 1 1 d . . .
C36 C 0.1136(5) 0.1950(5) 0.0899(2) 0.029(3) Uani 1 1 d . . .
H36 H 0.0816 0.1532 0.0970 0.035 Uiso 1 1 calc R . .
C37 C 0.1747(5) 0.2058(5) 0.0822(2) 0.032(3) Uani 1 1 d . . .
H37 H 0.1842 0.1713 0.0837 0.039 Uiso 1 1 calc R . .
C38 C 0.2216(5) 0.2656(5) 0.0723(2) 0.031(3) Uani 1 1 d . . .
H38 H 0.2638 0.2731 0.0672 0.037 Uiso 1 1 calc R . .
C39 C 0.2070(5) 0.3161(5) 0.0698(2) 0.033(3) Uani 1 1 d . . .
H39 H 0.2394 0.3578 0.0628 0.040 Uiso 1 1 calc R . .
C40 C 0.1461(5) 0.3059(5) 0.0773(2) 0.025(2) Uani 1 1 d . . .
H40 H 0.1369 0.3405 0.0756 0.030 Uiso 1 1 calc R . .
C41 C -0.0323(5) 0.1891(5) 0.0651(2) 0.023(2) Uani 1 1 d . . .
C42 C -0.1005(5) 0.1529(5) 0.0670(2) 0.026(2) Uani 1 1 d . . .
H42 H -0.1212 0.1445 0.0857 0.031 Uiso 1 1 calc R . .
C43 C -0.1378(6) 0.1292(5) 0.0414(3) 0.034(3) Uani 1 1 d . . .
H43 H -0.1841 0.1055 0.0427 0.041 Uiso 1 1 calc R . .
C44 C -0.1081(7) 0.1400(6) 0.0143(3) 0.043(3) Uani 1 1 d . . .
H44 H -0.1341 0.1240 -0.0030 0.052 Uiso 1 1 calc R . .
C45 C -0.0410(7) 0.1737(6) 0.0120(3) 0.047(3) Uani 1 1 d . . .
H45 H -0.0208 0.1797 -0.0068 0.056 Uiso 1 1 calc R . .
C46 C -0.0030(6) 0.1988(6) 0.0372(2) 0.036(3) Uani 1 1 d . . .
H46 H 0.0432 0.2229 0.0356 0.044 Uiso 1 1 calc R . .
C51 C 1.0304(7) 0.0679(7) 0.0398(3) 0.058(4) Uiso 1 1 d . . 1
H51 H 1.0510 0.1142 0.0396 0.070 Uiso 1 1 calc R . 1
C52 C 0.9623(7) 0.0300(7) 0.0398(3) 0.058(4) Uiso 1 1 d . A 1
H52 H 0.9366 0.0506 0.0400 0.070 Uiso 1 1 calc R A 1
C61 C 0.2789(7) 0.6052(7) 0.1668(3) 0.062(4) Uiso 1 1 d . . 2
H61 H 0.2414 0.5628 0.1671 0.075 Uiso 1 1 calc R . 2
C71 C 0.6648(6) 0.2451(5) 0.0268(4) 0.071(11) Uiso 0.433(11) 1 d PG B 3
H71 H 0.6222 0.2392 0.0248 0.085 Uiso 0.433(11) 1 calc PR B 3
C72 C 0.6973(8) 0.2401(7) 0.0022(3) 0.075(11) Uiso 0.433(11) 1 d PG B 3
H72 H 0.6768 0.2307 -0.0166 0.090 Uiso 0.433(11) 1 calc PR B 3
C73 C 0.7596(8) 0.2488(7) 0.0052(3) 0.036(7) Uiso 0.433(11) 1 d PG B 3
H73 H 0.7818 0.2453 -0.0116 0.044 Uiso 0.433(11) 1 calc PR B 3
C74 C 0.7896(5) 0.2625(5) 0.0327(3) 0.055(9) Uiso 0.433(11) 1 d PG B 3
H74 H 0.8322 0.2684 0.0348 0.066 Uiso 0.433(11) 1 calc PR B 3
C75 C 0.7572(3) 0.2675(3) 0.0573(3) 0.069(10) Uiso 0.433(11) 1 d PG B 3
H75 H 0.7776 0.2769 0.0762 0.083 Uiso 0.433(11) 1 calc PR B 3
C76 C 0.6948(3) 0.2588(3) 0.0544(3) 0.075(11) Uiso 0.433(11) 1 d PG B 3
H76 H 0.6726 0.2623 0.0712 0.090 Uiso 0.433(11) 1 calc PR B 3
C81 C 0.65795(9) 0.27051(8) 0.0901(4) 0.025(6) Uiso 0.027(12) 1 d PGD . 4
H81 H 0.6522 0.2279 0.0914 0.030 Uiso 0.027(12) 1 calc PR . 4
C82 C 0.72115(9) 0.32528(7) 0.0892(4) 0.025(6) Uiso 0.027(12) 1 d PGD . 4
H82 H 0.7581 0.3196 0.0879 0.030 Uiso 0.027(12) 1 calc PR . 4
C91 C 0.1834(14) 0.5887(17) 0.2891(6) 0.025(6) Uiso 0.181(5) 1 d PG C 5
H91 H 0.1545 0.5742 0.3056 0.030 Uiso 0.181(5) 1 calc PR C 5
C92 C 0.1585(11) 0.5759(16) 0.2605(7) 0.025(6) Uiso 0.181(5) 1 d PG C 5
H92 H 0.1126 0.5528 0.2574 0.030 Uiso 0.181(5) 1 calc PR C 5
C93 C 0.2008(15) 0.5971(17) 0.2365(5) 0.025(6) Uiso 0.181(5) 1 d PG C 5
H93 H 0.1837 0.5884 0.2169 0.030 Uiso 0.181(5) 1 calc PR C 5
C94 C 0.2679(14) 0.6310(17) 0.2410(6) 0.025(6) Uiso 0.181(5) 1 d PG C 5
H94 H 0.2968 0.6454 0.2246 0.030 Uiso 0.181(5) 1 calc PR C 5
C95 C 0.2928(11) 0.6437(17) 0.2696(7) 0.025(6) Uiso 0.181(5) 1 d PG C 5
H95 H 0.3387 0.6669 0.2727 0.030 Uiso 0.181(5) 1 calc PR C 5
C96 C 0.2506(15) 0.6226(17) 0.2936(5) 0.025(6) Uiso 0.181(5) 1 d PG C 5
H96 H 0.2676 0.6313 0.3132 0.030 Uiso 0.181(5) 1 calc PR C 5
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'
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 Ru C8 98.7(4) . . yes
C1 Ru Cl1 102.9(3) . . yes
C8 Ru Cl1 83.0(3) . . yes
C1 Ru Cl2 90.0(3) . . yes
C8 Ru Cl2 93.3(3) . . yes
Cl1 Ru Cl2 166.96(9) . . yes
C1 Ru P 93.5(3) . . yes
C8 Ru P 167.1(3) . . yes
Cl1 Ru P 90.23(9) . . yes
Cl2 Ru P 90.88(9) . . yes
C41 P C35 103.2(4) . . ?
C41 P C29 103.6(4) . . ?
C35 P C29 103.2(4) . . ?
C41 P Ru 116.5(3) . . ?
C35 P Ru 117.7(3) . . ?
C29 P Ru 111.0(3) . . ?
C8 N1 C11 126.3(8) . . ?
C8 N1 C9 113.3(8) . . ?
C11 N1 C9 119.9(8) . . ?
C8 N2 C20 126.7(8) . . ?
C8 N2 C10 112.8(8) . . ?
C20 N2 C10 118.6(8) . . ?
C2 C1 Ru 135.8(8) . . ?
C2 C1 H1 112.1 . . ?
Ru C1 H1 112.1 . . ?
C3 C2 C7 117.5(10) . . ?
C3 C2 C1 125.2(9) . . ?
C7 C2 C1 117.4(9) . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.9(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.0(11) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 122.0(11) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N1 C8 N2 108.1(8) . . ?
N1 C8 Ru 123.3(7) . . ?
N2 C8 Ru 127.4(7) . . ?
N1 C9 C10 102.5(8) . . ?
N1 C9 H9A 111.3 . . ?
C10 C9 H9A 111.3 . . ?
N1 C9 H9B 111.3 . . ?
C10 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
N2 C10 C9 103.2(8) . . ?
N2 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
N2 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C16 C11 C12 121.2(9) . . ?
C16 C11 N1 119.5(9) . . ?
C12 C11 N1 119.0(9) . . ?
C13 C12 C11 118.0(9) . . ?
C13 C12 C17 120.3(9) . . ?
C11 C12 C17 121.6(9) . . ?
C14 C13 C12 122.0(10) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 118.8(10) . . ?
C15 C14 C18 120.1(10) . . ?
C13 C14 C18 121.0(10) . . ?
C14 C15 C16 122.2(10) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 117.5(9) . . ?
C15 C16 C19 120.7(9) . . ?
C11 C16 C19 121.7(9) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C12 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C12 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 121.8(10) . . ?
C21 C20 N2 118.2(9) . . ?
C25 C20 N2 119.9(10) . . ?
C20 C21 C22 118.6(10) . . ?
C20 C21 C26 122.0(10) . . ?
C22 C21 C26 119.4(10) . . ?
C21 C22 C23 121.3(11) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 117.9(11) . . ?
C24 C23 C27 121.6(11) . . ?
C22 C23 C27 120.4(12) . . ?
C23 C24 C25 122.1(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 118.2(11) . . ?
C24 C25 C28 120.4(10) . . ?
C20 C25 C28 121.4(10) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28 H28D 109.5 . . ?
H28A C28 H28D 141.1 . . ?
H28B C28 H28D 56.3 . . ?
H28C C28 H28D 56.3 . . ?
C25 C28 H28E 109.5 . . ?
H28A C28 H28E 56.3 . . ?
H28B C28 H28E 141.1 . . ?
H28C C28 H28E 56.3 . . ?
H28D C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28A C28 H28F 56.3 . . ?
H28B C28 H28F 56.3 . . ?
H28C C28 H28F 141.1 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C30 C29 C34 118.9(9) . . ?
C30 C29 P 118.3(7) . . ?
C34 C29 P 122.7(8) . . ?
C29 C30 C31 119.5(10) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.7(10) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.1(10) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.4(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.4(10) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C40 C35 C36 118.4(9) . . ?
C40 C35 P 120.5(7) . . ?
C36 C35 P 121.2(8) . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.4(10) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.4(10) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.7(10) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 120.3(10) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C42 C41 C46 118.7(10) . . ?
C42 C41 P 120.6(8) . . ?
C46 C41 P 120.3(8) . . ?
C43 C42 C41 120.0(10) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.4(11) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.6(11) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.7(11) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.6(11) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C52 119.7(16) 3_765 . ?
C52 C51 H51 120.2 3_765 . ?
C52 C51 H51 120.2 . . ?
C51 C52 C51 120.3(16) 2_645 . ?
C51 C52 H52 119.8 2_645 . ?
C51 C52 H52 119.8 . . ?
C61 C61 C61 119.99(5) 15 14_455 ?
C61 C61 H61 120.0 15 . ?
C61 C61 H61 120.0 14_455 . ?
C72 C71 C76 120.0 . . ?
C72 C71 H71 120.0 . . ?
C76 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C82 C81 C82 119.88(17) 3_665 . ?
C82 C81 H81 120.1 3_665 . ?
C82 C81 H81 120.1 . . ?
C81 C82 C81 119.94(17) 2_655 . ?
C81 C82 H82 120.0 2_655 . ?
C81 C82 H82 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 H91 120.0 . . ?
C96 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
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
Ru C1 1.847(9) . yes
Ru C8 2.084(9) . yes
Ru Cl1 2.382(3) . yes
Ru Cl2 2.392(2) . yes
Ru P 2.404(3) . yes
P C41 1.820(10) . ?
P C35 1.837(10) . ?
P C29 1.839(10) . ?
N1 C8 1.338(11) . ?
N1 C11 1.447(12) . ?
N1 C9 1.483(12) . ?
N2 C8 1.349(12) . ?
N2 C20 1.441(12) . ?
N2 C10 1.476(12) . ?
C1 C2 1.452(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(14) . ?
C2 C7 1.404(14) . ?
C3 C4 1.395(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.516(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.400(13) . ?
C11 C12 1.410(13) . ?
C12 C13 1.392(13) . ?
C12 C17 1.499(14) . ?
C13 C14 1.379(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(14) . ?
C14 C18 1.498(14) . ?
C15 C16 1.406(14) . ?
C15 H15 0.9500 . ?
C16 C19 1.517(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.374(14) . ?
C20 C25 1.392(14) . ?
C21 C22 1.400(14) . ?
C21 C26 1.510(14) . ?
C22 C23 1.403(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(15) . ?
C23 C27 1.525(15) . ?
C24 C25 1.393(15) . ?
C24 H24 0.9500 . ?
C25 C28 1.520(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 C30 1.395(13) . ?
C29 C34 1.392(13) . ?
C30 C31 1.387(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.388(13) . ?
C35 C36 1.410(13) . ?
C36 C37 1.380(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.399(13) . ?
C41 C46 1.400(14) . ?
C42 C43 1.392(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.385(16) 3_765 ?
C51 C52 1.396(17) . ?
C51 H51 0.9500 . ?
C52 C51 1.385(16) 2_645 ?
C52 H52 0.9500 . ?
C61 C61 1.377(13) 15 ?
C61 C61 1.377(13) 14_455 ?
C61 H61 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.382(2) 3_665 ?
C81 C82 1.4057 . ?
C81 H81 0.9500 . ?
C82 C81 1.382(2) 2_655 ?
C82 H82 0.9500 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 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
P Ru C1 H1 -119.1
