#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:22:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179018 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/16/4121682.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_4121682
loop_
_publ_author_name
'Ye, Xuan'
'Plessow, Philipp N.'
'Brinks, Marion K.'
'Schelwies, Mathias'
'Schaub, Thomas'
'Rominger, Frank'
'Paciello, Rocco'
'Limbach, Michael'
'Hofmann, Peter'
_publ_section_title
;
 Alcohol amination with ammonia catalyzed by an acridine-based ruthenium
 pincer complex: a mechanistic study.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5923
_journal_page_last               5929
_journal_paper_doi               10.1021/ja409368a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C44 H64 N O2 P2 Ru'
_chemical_formula_weight         801.97
_chemical_name_common            'G in manuscript'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.6480(10)
_cell_angle_beta                 106.0750(10)
_cell_angle_gamma                99.2390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2357(8)
_cell_length_b                   13.8823(9)
_cell_length_c                   14.5530(10)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.18
_cell_volume                     2098.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31618
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7376
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+5.0457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                5615
_reflns_number_total             7376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409368a_si_002.cif
_cod_data_source_block           xy6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121678--4121682.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121682
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.89553(4) 0.36179(3) 0.19027(3) 0.03766(13) Uani 1 1 d . A .
H1 H 1.015(4) 0.380(3) 0.187(3) 0.029(10) Uiso 1 1 d . . .
P1 P 0.94095(10) 0.20825(8) 0.13770(8) 0.0309(2) Uani 1 1 d . . .
P2 P 0.97164(11) 0.53537(8) 0.23506(8) 0.0335(3) Uani 1 1 d U . .
C1 C 0.8473(4) 0.2127(3) -0.0543(3) 0.0338(9) Uani 1 1 d . . .
C2 C 0.8009(5) 0.1314(3) -0.1356(3) 0.0420(11) Uani 1 1 d . . .
H2 H 0.8515 0.0839 -0.1436 0.050 Uiso 1 1 calc R . .
C3 C 0.6841(5) 0.1188(3) -0.2039(3) 0.0501(12) Uani 1 1 d . . .
H3 H 0.6552 0.0646 -0.2598 0.060 Uiso 1 1 calc R . .
C4 C 0.6101(5) 0.1861(3) -0.1898(3) 0.0443(11) Uani 1 1 d . A .
H4 H 0.5284 0.1771 -0.2359 0.053 Uiso 1 1 calc R . .
C5 C 0.5966(4) 0.5216(3) -0.0751(3) 0.0403(10) Uani 1 1 d . A .
H5 H 0.5140 0.5105 -0.1205 0.048 Uiso 1 1 calc R . .
C6 C 0.6665(4) 0.6186(3) -0.0340(3) 0.0404(11) Uani 1 1 d . . .
H6 H 0.6320 0.6741 -0.0496 0.049 Uiso 1 1 calc R . .
C7 C 0.7864(4) 0.6327(3) 0.0299(3) 0.0360(10) Uani 1 1 d . A .
H7 H 0.8339 0.6991 0.0596 0.043 Uiso 1 1 calc R . .
C8 C 0.8411(4) 0.5528(3) 0.0528(3) 0.0323(9) Uani 1 1 d . . .
N9 N 0.8257(3) 0.3723(2) 0.0333(2) 0.0326(8) Uani 1 1 d . . .
C10 C 0.5686(4) 0.3357(3) -0.0907(4) 0.0444(11) Uani 1 1 d . A .
H10A H 0.5277 0.3152 -0.0428 0.053 Uiso 1 1 calc R . .
H10B H 0.5010 0.3323 -0.1523 0.053 Uiso 1 1 calc R . .
C11 C 0.9700(4) 0.2185(3) 0.0216(3) 0.0339(9) Uani 1 1 d . . .
H11A H 1.0289 0.2830 0.0303 0.041 Uiso 1 1 calc R . .
H11B H 1.0096 0.1636 0.0003 0.041 Uiso 1 1 calc R . .
C12 C 0.9737(4) 0.5721(3) 0.1205(3) 0.0339(9) Uani 1 1 d . A .
H12A H 1.0138 0.6441 0.1344 0.041 Uiso 1 1 calc R . .
H12B H 1.0243 0.5334 0.0890 0.041 Uiso 1 1 calc R . .
C17 C 0.7742(4) 0.2847(3) -0.0425(3) 0.0309(9) Uani 1 1 d . A .
C18 C 0.6518(4) 0.2665(3) -0.1100(3) 0.0368(10) Uani 1 1 d . . .
C19 C 0.7696(4) 0.4535(3) 0.0118(3) 0.0304(9) Uani 1 1 d . A .
C20 C 0.6459(4) 0.4408(3) -0.0510(3) 0.0357(10) Uani 1 1 d . . .
C21 C 0.8146(4) 0.0944(3) 0.1049(3) 0.0379(10) Uani 1 1 d . . .
H21 H 0.7458 0.1062 0.0503 0.045 Uiso 1 1 calc R . .
C22 C 0.7518(6) 0.0788(4) 0.1817(4) 0.0649(15) Uani 1 1 d . . .
H22A H 0.7336 0.1426 0.2100 0.078 Uiso 1 1 calc R . .
H22B H 0.8097 0.0572 0.2352 0.078 Uiso 1 1 calc R . .
C23 C 0.6280(6) -0.0008(4) 0.1364(5) 0.085(2) Uani 1 1 d . . .
H23A H 0.5674 0.0232 0.0866 0.102 Uiso 1 1 calc R . .
H23B H 0.5893 -0.0127 0.1880 0.102 Uiso 1 1 calc R . .
C24 C 0.6546(8) -0.0989(4) 0.0882(6) 0.096(2) Uani 1 1 d . . .
H24A H 0.7054 -0.1272 0.1399 0.116 Uiso 1 1 calc R . .
H24B H 0.5731 -0.1477 0.0544 0.116 Uiso 1 1 calc R . .
C25 C 0.7239(6) -0.0847(4) 0.0164(5) 0.0706(17) Uani 1 1 d . . .
H25A H 0.6675 -0.0670 -0.0407 0.085 Uiso 1 1 calc R . .
H25B H 0.7457 -0.1485 -0.0073 0.085 Uiso 1 1 calc R . .
C26 C 0.8448(5) -0.0032(3) 0.0599(4) 0.0480(12) Uani 1 1 d . . .
H26A H 0.8832 0.0080 0.0080 0.058 Uiso 1 1 calc R . .
H26B H 0.9068 -0.0246 0.1110 0.058 Uiso 1 1 calc R . .
C31 C 1.0880(4) 0.1756(3) 0.2061(3) 0.0427(11) Uani 1 1 d . . .
H31 H 1.0948 0.1132 0.1641 0.051 Uiso 1 1 calc R . .
C32 C 1.0883(5) 0.1501(4) 0.3035(4) 0.0611(15) Uani 1 1 d . . .
H32A H 1.0134 0.0962 0.2931 0.073 Uiso 1 1 calc R . .
H32B H 1.0820 0.2097 0.3484 0.073 Uiso 1 1 calc R . .
C33 C 1.2094(7) 0.1158(5) 0.3509(4) 0.083(2) Uani 1 1 d . . .
H33A H 1.2088 0.1030 0.4157 0.100 Uiso 1 1 calc R . .
H33B H 1.2115 0.0524 0.3091 0.100 Uiso 1 1 calc R . .
C34 C 1.3264(7) 0.1942(6) 0.3635(5) 0.098(3) Uani 1 1 d . . .
H34A H 1.3283 0.2556 0.4102 0.117 Uiso 1 1 calc R . .
H34B H 1.4032 0.1691 0.3914 0.117 Uiso 1 1 calc R . .
C35 C 1.3277(6) 0.2193(6) 0.2666(5) 0.089(2) Uani 1 1 d . . .
H35A H 1.3343 0.1595 0.2221 0.106 Uiso 1 1 calc R . .
H35B H 1.4030 0.2730 0.2774 0.106 Uiso 1 1 calc R . .
C36 C 1.2068(5) 0.2538(4) 0.2184(4) 0.0642(15) Uani 1 1 d . . .
H36A H 1.2050 0.3178 0.2595 0.077 Uiso 1 1 calc R . .
H36B H 1.2077 0.2657 0.1533 0.077 Uiso 1 1 calc R . .
C41 C 0.8696(8) 0.6141(6) 0.2774(5) 0.035(2) Uani 0.760(10) 1 d PDU A 1
H41 H 0.7868 0.5964 0.2234 0.042 Uiso 0.760(10) 1 calc PR A 1
C42 C 0.9171(13) 0.7273(7) 0.2939(13) 0.051(4) Uani 0.760(10) 1 d PDU A 1
H42A H 0.9978 0.7497 0.3486 0.061 Uiso 0.760(10) 1 calc PR A 1
H42B H 0.9336 0.7432 0.2341 0.061 Uiso 0.760(10) 1 calc PR A 1
C43 C 0.8195(11) 0.7828(6) 0.3177(7) 0.067(2) Uani 0.760(10) 1 d PDU A 1
H43A H 0.8545 0.8558 0.3324 0.081 Uiso 0.760(10) 1 calc PR A 1
H43B H 0.7426 0.7664 0.2597 0.081 Uiso 0.760(10) 1 calc PR A 1
C44 C 0.7834(12) 0.7560(7) 0.4038(7) 0.082(4) Uani 0.760(10) 1 d PDU A 1
H44A H 0.7143 0.7889 0.4128 0.099 Uiso 0.760(10) 1 calc PR A 1
H44B H 0.8574 0.7817 0.4639 0.099 Uiso 0.760(10) 1 calc PR A 1
C45 C 0.7405(13) 0.6447(8) 0.3906(11) 0.073(4) Uani 0.760(10) 1 d PDU A 1
H45A H 0.6592 0.6203 0.3366 0.088 Uiso 0.760(10) 1 calc PR A 1
H45B H 0.7257 0.6303 0.4514 0.088 Uiso 0.760(10) 1 calc PR A 1
C46 C 0.8388(7) 0.5891(5) 0.3672(5) 0.049(2) Uani 0.760(10) 1 d PDU A 1
H46A H 0.9173 0.6081 0.4241 0.059 Uiso 0.760(10) 1 calc PR A 1
H46B H 0.8058 0.5161 0.3551 0.059 Uiso 0.760(10) 1 calc PR A 1
C41B C 0.9105(18) 0.6188(18) 0.315(2) 0.041(6) Uani 0.240(10) 1 d PDU A 2
H41B H 0.9510 0.6126 0.3836 0.049 Uiso 0.240(10) 1 calc PR A 2
C42B C 0.944(4) 0.7299(18) 0.315(4) 0.045(9) Uani 0.240(10) 1 d PDU A 2
H42C H 1.0375 0.7537 0.3398 0.054 Uiso 0.240(10) 1 calc PR A 2
H42D H 0.9144 0.7385 0.2468 0.054 Uiso 0.240(10) 1 calc PR A 2
C43B C 0.885(2) 0.7934(16) 0.378(2) 0.069(7) Uani 0.240(10) 1 d PDU A 2
H43C H 0.9284 0.7967 0.4480 0.082 Uiso 0.240(10) 1 calc PR A 2
H43D H 0.8985 0.8624 0.3674 0.082 Uiso 0.240(10) 1 calc PR A 2
C44B C 0.745(2) 0.753(2) 0.355(3) 0.088(11) Uani 0.240(10) 1 d PDU A 2
H44C H 0.7002 0.7602 0.2889 0.106 Uiso 0.240(10) 1 calc PR A 2
H44D H 0.7140 0.7935 0.4028 0.106 Uiso 0.240(10) 1 calc PR A 2
C45B C 0.715(4) 0.645(2) 0.360(3) 0.075(11) Uani 0.240(10) 1 d PDU A 2
H45C H 0.6220 0.6205 0.3411 0.090 Uiso 0.240(10) 1 calc PR A 2
H45D H 0.7521 0.6383 0.4287 0.090 Uiso 0.240(10) 1 calc PR A 2
C46B C 0.7686(18) 0.5811(15) 0.2924(19) 0.060(7) Uani 0.240(10) 1 d PDU A 2
H46C H 0.7517 0.5109 0.2994 0.072 Uiso 0.240(10) 1 calc PR A 2
H46D H 0.7248 0.5822 0.2236 0.072 Uiso 0.240(10) 1 calc PR A 2
C51 C 1.1373(4) 0.5840(3) 0.3171(3) 0.0407(11) Uani 1 1 d . A .
H51 H 1.1470 0.6577 0.3403 0.049 Uiso 1 1 calc R . .
C52 C 1.2353(4) 0.5716(4) 0.2645(4) 0.0515(12) Uani 1 1 d . . .
H52A H 1.2189 0.6050 0.2087 0.062 Uiso 1 1 calc R A .
H52B H 1.2269 0.4995 0.2379 0.062 Uiso 1 1 calc R . .
C53 C 1.3701(5) 0.6161(5) 0.3329(4) 0.0704(17) Uani 1 1 d . A .
H53A H 1.4311 0.6016 0.2975 0.085 Uiso 1 1 calc R . .
H53B H 1.3820 0.6897 0.3520 0.085 Uiso 1 1 calc R . .
C54 C 1.3983(5) 0.5747(5) 0.4241(4) 0.0704(17) Uani 1 1 d . . .
H54A H 1.4840 0.6094 0.4686 0.085 Uiso 1 1 calc R A .
H54B H 1.3978 0.5026 0.4060 0.085 Uiso 1 1 calc R . .
C55 C 1.3019(6) 0.5877(5) 0.4770(4) 0.0712(17) Uani 1 1 d . A .
H55A H 1.3094 0.6600 0.5023 0.085 Uiso 1 1 calc R . .
H55B H 1.3193 0.5556 0.5337 0.085 Uiso 1 1 calc R . .
C56 C 1.1667(5) 0.5412(4) 0.4085(3) 0.0515(12) Uani 1 1 d . . .
H56A H 1.1567 0.4679 0.3890 0.062 Uiso 1 1 calc R A .
H56B H 1.1054 0.5541 0.4441 0.062 Uiso 1 1 calc R . .
C60 C 0.9265(4) 0.3470(3) 0.3172(4) 0.0426(11) Uani 1 1 d . . .
O60 O 0.9361(4) 0.3354(3) 0.3959(2) 0.0612(10) Uani 1 1 d . A .
C61 C 0.7148(7) 0.3371(6) 0.1740(5) 0.087(2) Uani 1 1 d . . .
O61 O 0.6119(6) 0.3230(5) 0.1661(5) 0.130(2) Uani 1 1 d . A .
C71 C 1.2496(11) 0.9100(8) 0.5448(7) 0.153(4) Uani 1 1 d . . .
H71A H 1.2007 0.8409 0.5186 0.183 Uiso 1 1 calc R . .
H71B H 1.1965 0.9561 0.5220 0.183 Uiso 1 1 calc R . .
H71C H 1.2773 0.9241 0.6166 0.183 Uiso 1 1 calc R . .
C72 C 1.3553(12) 0.9226(11) 0.5124(12) 0.222(8) Uani 1 1 d . . .
H72A H 1.4003 0.8727 0.5390 0.266 Uiso 1 1 calc R . .
H72B H 1.3176 0.8933 0.4412 0.266 Uiso 1 1 calc R . .
C73 C 1.4471(8) 0.9917(8) 0.5151(8) 0.124(3) Uani 1 1 d . . .
H73A H 1.4836 1.0208 0.5864 0.149 Uiso 1 1 calc R . .
H73B H 1.4011 1.0412 0.4886 0.149 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
C60 Ru1 C61 89.4(2) . .
C60 Ru1 N9 171.03(17) . .
C61 Ru1 N9 81.7(2) . .
C60 Ru1 P1 92.92(14) . .
C61 Ru1 P1 106.9(3) . .
N9 Ru1 P1 88.74(8) . .
C60 Ru1 P2 94.31(14) . .
C61 Ru1 P2 107.0(3) . .
N9 Ru1 P2 89.29(8) . .
P1 Ru1 P2 145.35(4) . .
C60 Ru1 H1 99.3(16) . .
C61 Ru1 H1 171.3(16) . .
N9 Ru1 H1 89.6(16) . .
P1 Ru1 H1 72.5(16) . .
P2 Ru1 H1 72.9(16) . .
C11 P1 C21 104.17(19) . .
C11 P1 C31 101.8(2) . .
C21 P1 C31 106.2(2) . .
C11 P1 Ru1 103.28(13) . .
C21 P1 Ru1 118.55(14) . .
C31 P1 Ru1 120.15(15) . .
C12 P2 C41B 114.8(8) . .
C12 P2 C51 104.0(2) . .
C41B P2 C51 91.9(7) . .
C12 P2 C41 101.7(3) . .
C41B P2 C41 18.5(7) . .
C51 P2 C41 108.4(3) . .
C12 P2 Ru1 104.79(14) . .
C41B P2 Ru1 122.5(7) . .
C51 P2 Ru1 117.59(14) . .
C41 P2 Ru1 118.0(3) . .
C2 C1 C17 119.8(4) . .
C2 C1 C11 119.4(4) . .
C17 C1 C11 120.7(4) . .
C3 C2 C1 121.6(4) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 118.6(4) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C3 C4 C18 121.5(4) . .
C3 C4 H4 119.3 . .
C18 C4 H4 119.3 . .
C20 C5 C6 120.7(4) . .
C20 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 118.6(4) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 C8 122.2(4) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C19 119.5(4) . .
C7 C8 C12 120.2(4) . .
C19 C8 C12 120.3(4) . .
C17 N9 C19 112.8(3) . .
C17 N9 Ru1 120.6(2) . .
C19 N9 Ru1 118.4(2) . .
C18 C10 C20 109.8(4) . .
C18 C10 H10A 109.7 . .
C20 C10 H10A 109.7 . .
C18 C10 H10B 109.7 . .
C20 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C1 C11 P1 109.2(3) . .
C1 C11 H11A 109.8 . .
P1 C11 H11A 109.8 . .
C1 C11 H11B 109.8 . .
P1 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
C8 C12 P2 109.7(3) . .
C8 C12 H12A 109.7 . .
P2 C12 H12A 109.7 . .
C8 C12 H12B 109.7 . .
P2 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C18 C17 C1 117.2(4) . .
C18 C17 N9 122.6(4) . .
C1 C17 N9 120.1(4) . .
C4 C18 C17 121.0(4) . .
C4 C18 C10 121.7(4) . .
C17 C18 C10 117.4(4) . .
C20 C19 N9 123.1(4) . .
C20 C19 C8 117.4(4) . .
N9 C19 C8 119.5(4) . .
C5 C20 C19 121.6(4) . .
C5 C20 C10 121.3(4) . .
C19 C20 C10 117.2(4) . .
C22 C21 C26 110.9(4) . .
C22 C21 P1 115.8(3) . .
C26 C21 P1 116.3(3) . .
C22 C21 H21 104.0 . .
C26 C21 H21 104.0 . .
P1 C21 H21 104.0 . .
C21 C22 C23 110.2(4) . .
C21 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C22 C23 C24 110.0(6) . .
C22 C23 H23A 109.7 . .
C24 C23 H23A 109.7 . .
C22 C23 H23B 109.7 . .
C24 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C25 C24 C23 112.6(5) . .
C25 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C24 C25 C26 112.6(5) . .
C24 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 C21 109.9(4) . .
C25 C26 H26A 109.7 . .
C21 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
C21 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C32 C31 C36 110.8(4) . .
C32 C31 P1 115.2(3) . .
C36 C31 P1 112.6(3) . .
C32 C31 H31 105.8 . .
C36 C31 H31 105.8 . .
P1 C31 H31 105.8 . .
C31 C32 C33 111.4(5) . .
C31 C32 H32A 109.4 . .
C33 C32 H32A 109.4 . .
C31 C32 H32B 109.4 . .
C33 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 110.9(6) . .
C34 C33 H33A 109.4 . .
C32 C33 H33A 109.4 . .
C34 C33 H33B 109.5 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 111.0(5) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 111.1(5) . .
C34 C35 H35A 109.4 . .
C36 C35 H35A 109.4 . .
C34 C35 H35B 109.4 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C31 C36 C35 111.1(5) . .
C31 C36 H36A 109.4 . .
C35 C36 H36A 109.4 . .
C31 C36 H36B 109.4 . .
C35 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
C46 C41 C42 110.1(8) . .
C46 C41 P2 112.7(5) . .
C42 C41 P2 115.5(6) . .
C46 C41 H41 105.9 . .
C42 C41 H41 105.9 . .
P2 C41 H41 105.9 . .
C43 C42 C41 110.6(7) . .
C43 C42 H42A 109.5 . .
C41 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C44 C43 C42 112.0(9) . .
C44 C43 H43A 109.2 . .
C42 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
C42 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C43 C44 C45 112.3(8) . .
C43 C44 H44A 109.1 . .
C45 C44 H44A 109.1 . .
C43 C44 H44B 109.1 . .
C45 C44 H44B 109.1 . .
H44A C44 H44B 107.9 . .
C44 C45 C46 111.4(8) . .
C44 C45 H45A 109.3 . .
C46 C45 H45A 109.3 . .
C44 C45 H45B 109.3 . .
C46 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C41 C46 C45 110.9(7) . .
C41 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C46B C41B C42B 112(2) . .
C46B C41B P2 110.0(15) . .
C42B C41B P2 115.2(16) . .
C46B C41B H41B 106.4 . .
C42B C41B H41B 106.4 . .
P2 C41B H41B 106.4 . .
C43B C42B C41B 112.5(19) . .
C43B C42B H42C 109.1 . .
C41B C42B H42C 109.1 . .
C43B C42B H42D 109.1 . .
C41B C42B H42D 109.1 . .
H42C C42B H42D 107.8 . .
C44B C43B C42B 113(2) . .
C44B C43B H43C 109.0 . .
C42B C43B H43C 109.0 . .
C44B C43B H43D 109.0 . .
C42B C43B H43D 109.0 . .
H43C C43B H43D 107.8 . .
C43B C44B C45B 113(2) . .
C43B C44B H44C 109.1 . .
C45B C44B H44C 109.1 . .
C43B C44B H44D 109.1 . .
C45B C44B H44D 109.1 . .
H44C C44B H44D 107.8 . .
C44B C45B C46B 110.5(19) . .
C44B C45B H45C 109.5 . .
C46B C45B H45C 109.5 . .
C44B C45B H45D 109.5 . .
C46B C45B H45D 109.5 . .
H45C C45B H45D 108.1 . .
C41B C46B C45B 111.9(18) . .
C41B C46B H46C 109.2 . .
C45B C46B H46C 109.2 . .
C41B C46B H46D 109.2 . .
C45B C46B H46D 109.2 . .
H46C C46B H46D 107.9 . .
C52 C51 C56 110.6(4) . .
C52 C51 P2 113.0(3) . .
C56 C51 P2 113.3(3) . .
C52 C51 H51 106.5 . .
C56 C51 H51 106.5 . .
P2 C51 H51 106.5 . .
C51 C52 C53 111.7(4) . .
C51 C52 H52A 109.3 . .
C53 C52 H52A 109.3 . .
C51 C52 H52B 109.3 . .
C53 C52 H52B 109.3 . .
H52A C52 H52B 107.9 . .
C54 C53 C52 112.2(5) . .
C54 C53 H53A 109.2 . .
C52 C53 H53A 109.2 . .
C54 C53 H53B 109.2 . .
C52 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
C53 C54 C55 111.4(5) . .
C53 C54 H54A 109.4 . .
C55 C54 H54A 109.4 . .
C53 C54 H54B 109.4 . .
C55 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
C54 C55 C56 111.1(5) . .
C54 C55 H55A 109.4 . .
C56 C55 H55A 109.4 . .
C54 C55 H55B 109.4 . .
C56 C55 H55B 109.4 . .
H55A C55 H55B 108.0 . .
C51 C56 C55 111.6(4) . .
C51 C56 H56A 109.3 . .
C55 C56 H56A 109.3 . .
C51 C56 H56B 109.3 . .
C55 C56 H56B 109.3 . .
H56A C56 H56B 108.0 . .
O60 C60 Ru1 174.8(4) . .
O61 C61 Ru1 178.9(6) . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 C71 139.9(17) . .
C73 C72 H72A 102.1 . .
C71 C72 H72A 102.1 . .
C73 C72 H72B 102.1 . .
C71 C72 H72B 102.1 . .
H72A C72 H72B 104.8 . .
C72 C73 C73 142.3(16) . 2_876
C72 C73 H73A 101.4 . .
C73 C73 H73A 101.4 2_876 .
C72 C73 H73B 101.4 . .
C73 C73 H73B 101.4 2_876 .
H73A C73 H73B 104.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C60 1.835(5) .
Ru1 C61 1.945(7) .
Ru1 N9 2.238(3) .
Ru1 P1 2.3254(11) .
Ru1 P2 2.3380(11) .
Ru1 H1 1.34(4) .
P1 C11 1.832(4) .
P1 C21 1.843(4) .
P1 C31 1.845(4) .
P2 C12 1.829(4) .
P2 C41B 1.85(2) .
P2 C51 1.856(5) .
P2 C41 1.859(8) .
C1 C2 1.402(6) .
C1 C17 1.410(6) .
C1 C11 1.490(6) .
C2 C3 1.373(6) .
C2 H2 0.9500 .
C3 C4 1.374(7) .
C3 H3 0.9500 .
C4 C18 1.382(6) .
C4 H4 0.9500 .
C5 C20 1.382(6) .
C5 C6 1.385(6) .
C5 H5 0.9500 .
C6 C7 1.371(6) .
C6 H6 0.9500 .
C7 C8 1.395(6) .
C7 H7 0.9500 .
C8 C19 1.416(5) .
C8 C12 1.495(6) .
N9 C17 1.415(5) .
N9 C19 1.415(5) .
C10 C18 1.490(6) .
C10 C20 1.500(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C17 C18 1.407(6) .
C19 C20 1.401(6) .
C21 C22 1.503(6) .
C21 C26 1.534(6) .
C21 H21 1.0000 .
C22 C23 1.531(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.537(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.485(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.522(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.517(7) .
C31 C36 1.526(7) .
C31 H31 1.0000 .
C32 C33 1.533(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.513(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.512(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.537(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C41 C46 1.520(8) .
C41 C42 1.532(9) .
C41 H41 1.0000 .
C42 C43 1.519(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.505(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.505(10) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.525(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C41B C46B 1.519(15) .
C41B C42B 1.528(15) .
C41B H41B 1.0000 .
C42B C43B 1.522(16) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.501(16) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B C45B 1.506(16) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C45B C46B 1.527(16) .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51 C52 1.521(6) .
C51 C56 1.522(6) .
C51 H51 1.0000 .
C52 C53 1.524(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.508(8) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.509(8) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.532(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C60 O60 1.162(5) .
C61 O61 1.111(7) .
C71 C72 1.390(14) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.278(13) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C73 1.376(17) 2_876
C73 H73A 0.9900 .
C73 H73B 0.9900 .
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_4
C60 Ru1 P1 C11 -161.7(2) .
C61 Ru1 P1 C11 108.1(2) .
N9 Ru1 P1 C11 27.15(16) .
P2 Ru1 P1 C11 -59.77(16) .
C60 Ru1 P1 C21 83.8(2) .
C61 Ru1 P1 C21 -6.4(2) .
N9 Ru1 P1 C21 -87.35(19) .
P2 Ru1 P1 C21 -174.27(17) .
C60 Ru1 P1 C31 -49.3(2) .
C61 Ru1 P1 C31 -139.6(3) .
N9 Ru1 P1 C31 139.5(2) .
P2 Ru1 P1 C31 52.54(19) .
C60 Ru1 P2 C12 172.2(2) .
C61 Ru1 P2 C12 -97.1(2) .
N9 Ru1 P2 C12 -15.98(17) .
P1 Ru1 P2 C12 70.77(16) .
C60 Ru1 P2 C41B -54.8(9) .
C61 Ru1 P2 C41B 35.9(9) .
N9 Ru1 P2 C41B 117.0(9) .
P1 Ru1 P2 C41B -156.2(9) .
C60 Ru1 P2 C51 57.4(2) .
C61 Ru1 P2 C51 148.1(2) .
N9 Ru1 P2 C51 -130.83(18) .
P1 Ru1 P2 C51 -44.07(18) .
C60 Ru1 P2 C41 -75.6(3) .
C61 Ru1 P2 C41 15.1(3) .
N9 Ru1 P2 C41 96.2(3) .
P1 Ru1 P2 C41 -177.1(3) .
C17 C1 C2 C3 -1.2(7) .
C11 C1 C2 C3 175.3(4) .
C1 C2 C3 C4 -2.1(7) .
C2 C3 C4 C18 1.3(7) .
C20 C5 C6 C7 1.2(6) .
C5 C6 C7 C8 1.5(6) .
C6 C7 C8 C19 -2.3(6) .
C6 C7 C8 C12 178.1(4) .
C60 Ru1 N9 C17 -72.4(11) .
C61 Ru1 N9 C17 -78.8(4) .
P1 Ru1 N9 C17 28.5(3) .
P2 Ru1 N9 C17 173.9(3) .
C60 Ru1 N9 C19 73.8(10) .
C61 Ru1 N9 C19 67.4(4) .
P1 Ru1 N9 C19 174.7(3) .
P2 Ru1 N9 C19 -39.9(3) .
C2 C1 C11 P1 -115.1(4) .
C17 C1 C11 P1 61.3(4) .
C21 P1 C11 C1 51.9(3) .
C31 P1 C11 C1 162.2(3) .
Ru1 P1 C11 C1 -72.6(3) .
C7 C8 C12 P2 111.9(4) .
C19 C8 C12 P2 -67.6(4) .
C41B P2 C12 C8 -71.7(8) .
C51 P2 C12 C8 -170.5(3) .
C41 P2 C12 C8 -57.9(4) .
Ru1 P2 C12 C8 65.5(3) .
C2 C1 C17 C18 5.1(6) .
C11 C1 C17 C18 -171.3(4) .
C2 C1 C17 N9 -173.3(4) .
C11 C1 C17 N9 10.3(6) .
C19 N9 C17 C18 -24.2(5) .
Ru1 N9 C17 C18 123.7(4) .
C19 N9 C17 C1 154.1(4) .
Ru1 N9 C17 C1 -58.0(4) .
C3 C4 C18 C17 2.8(7) .
C3 C4 C18 C10 -175.8(4) .
C1 C17 C18 C4 -5.9(6) .
N9 C17 C18 C4 172.4(4) .
C1 C17 C18 C10 172.7(4) .
N9 C17 C18 C10 -8.9(6) .
C20 C10 C18 C4 -143.0(4) .
C20 C10 C18 C17 38.3(5) .
C17 N9 C19 C20 26.6(5) .
Ru1 N9 C19 C20 -122.1(4) .
C17 N9 C19 C8 -151.6(4) .
Ru1 N9 C19 C8 59.6(4) .
C7 C8 C19 C20 0.4(6) .
C12 C8 C19 C20 180.0(4) .
C7 C8 C19 N9 178.8(4) .
C12 C8 C19 N9 -1.7(5) .
C6 C5 C20 C19 -3.1(7) .
C6 C5 C20 C10 176.6(4) .
N9 C19 C20 C5 -176.0(4) .
C8 C19 C20 C5 2.3(6) .
N9 C19 C20 C10 4.3(6) .
C8 C19 C20 C10 -177.4(4) .
C18 C10 C20 C5 144.2(4) .
C18 C10 C20 C19 -36.1(5) .
C11 P1 C21 C22 -167.6(4) .
C31 P1 C21 C22 85.4(4) .
Ru1 P1 C21 C22 -53.6(4) .
C11 P1 C21 C26 59.4(4) .
C31 P1 C21 C26 -47.7(4) .
Ru1 P1 C21 C26 173.4(3) .
C26 C21 C22 C23 -59.6(6) .
P1 C21 C22 C23 164.9(4) .
C21 C22 C23 C24 56.8(7) .
C22 C23 C24 C25 -54.0(8) .
C23 C24 C25 C26 53.3(8) .
C24 C25 C26 C21 -54.0(7) .
C22 C21 C26 C25 57.3(6) .
P1 C21 C26 C25 -167.5(4) .
C11 P1 C31 C32 -173.5(4) .
C21 P1 C31 C32 -64.7(4) .
Ru1 P1 C31 C32 73.4(4) .
C11 P1 C31 C36 58.2(4) .
C21 P1 C31 C36 166.9(4) .
Ru1 P1 C31 C36 -55.0(4) .
C36 C31 C32 C33 -55.4(6) .
P1 C31 C32 C33 175.3(4) .
C31 C32 C33 C34 56.3(7) .
C32 C33 C34 C35 -56.5(7) .
C33 C34 C35 C36 56.4(8) .
C32 C31 C36 C35 55.0(6) .
P1 C31 C36 C35 -174.4(4) .
C34 C35 C36 C31 -55.6(7) .
C12 P2 C41 C46 173.2(6) .
C41B P2 C41 C46 -50(3) .
C51 P2 C41 C46 -77.6(6) .
Ru1 P2 C41 C46 59.3(6) .
C12 P2 C41 C42 -59.1(9) .
C41B P2 C41 C42 78(3) .
C51 P2 C41 C42 50.1(9) .
Ru1 P2 C41 C42 -173.0(8) .
C46 C41 C42 C43 -56.9(14) .
P2 C41 C42 C43 174.0(8) .
C41 C42 C43 C44 55.1(16) .
C42 C43 C44 C45 -53.7(15) .
C43 C44 C45 C46 53.7(15) .
C42 C41 C46 C45 57.4(11) .
P2 C41 C46 C45 -172.0(7) .
C44 C45 C46 C41 -55.8(13) .
C12 P2 C41B C46B 91.8(18) .
C51 P2 C41B C46B -161.8(18) .
C41 P2 C41B C46B 44(2) .
Ru1 P2 C41B C46B -37(2) .
C12 P2 C41B C42B -36(3) .
C51 P2 C41B C42B 71(3) .
C41 P2 C41B C42B -83(4) .
Ru1 P2 C41B C42B -165(2) .
C46B C41B C42B C43B 50(4) .
P2 C41B C42B C43B 177(2) .
C41B C42B C43B C44B -50(4) .
C42B C43B C44B C45B 53(4) .
C43B C44B C45B C46B -56(4) .
C42B C41B C46B C45B -54(4) .
P2 C41B C46B C45B 177(2) .
C44B C45B C46B C41B 56(4) .
C12 P2 C51 C52 -39.4(4) .
C41B P2 C51 C52 -155.5(9) .
C41 P2 C51 C52 -147.0(4) .
Ru1 P2 C51 C52 75.9(3) .
C12 P2 C51 C56 -166.2(3) .
C41B P2 C51 C56 77.7(9) .
C41 P2 C51 C56 86.2(4) .
Ru1 P2 C51 C56 -50.9(4) .
C56 C51 C52 C53 -54.1(6) .
P2 C51 C52 C53 177.7(4) .
C51 C52 C53 C54 54.2(7) .
C52 C53 C54 C55 -54.6(7) .
C53 C54 C55 C56 55.1(7) .
C52 C51 C56 C55 55.2(6) .
P2 C51 C56 C55 -176.7(4) .
C54 C55 C56 C51 -56.0(6) .
C61 Ru1 C60 O60 8(4) .
N9 Ru1 C60 O60 2(5) .
P1 Ru1 C60 O60 -99(4) .
P2 Ru1 C60 O60 115(4) .
C60 Ru1 C61 O61 6(45) .
N9 Ru1 C61 O61 -175(100) .
P1 Ru1 C61 O61 99(45) .
P2 Ru1 C61 O61 -89(45) .
C71 C72 C73 C73 179.9(17) 2_876
