#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:21:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178779 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/33/4103374.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_4103374
loop_
_publ_author_name
'Chidambaram Gunanathan'
'Boopathy Gnanaprakasam'
'Mark A. Iron'
'Linda J. W. Shimon'
'David Milstein'
_publ_section_title
;
 "Long-Range" Metal-Ligand Cooperation in H2 Activation and
 Ammonia-Promoted Hydride Transfer with a Ruthenium-Acridine Pincer
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14763
_journal_page_last               14765
_journal_paper_doi               10.1021/ja107770y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C56 H80 N2 O7 P4 Ru2, 5(C6 H6)'
_chemical_formula_sum            'C86 H110 N2 O7 P4 Ru2'
_chemical_formula_weight         1609.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.941(3)
_cell_length_b                   12.640(3)
_cell_length_c                   20.960(4)
_cell_measurement_reflns_used    14961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.45
_cell_volume                     3920.4(15)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KappaApex2 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            189452
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         14926
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0255P)²+3.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                13097
_reflns_number_total             14926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107770y_si_003.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        3920.5(14)
_cod_database_code               4103374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.368646(6) 0.047785(7) 0.076743(4) 0.01103(2) Uani 1 1 d . A 1
P2 P 0.23869(2) -0.02184(2) 0.107019(14) 0.01331(5) Uani 1 1 d . A 1
P3 P 0.41835(2) 0.17087(2) 0.156862(14) 0.01264(5) Uani 1 1 d . A 1
O1 O 0.25757(7) 0.21082(8) -0.00291(5) 0.02337(19) Uani 1 1 d . A 1
C14 C 0.30171(8) 0.14798(10) 0.02700(5) 0.01630(19) Uani 1 1 d . A 1
N1 N 0.44519(7) -0.06827(7) 0.13820(5) 0.01359(16) Uani 1 1 d . A 1
C1 C 0.45370(9) -0.35877(9) 0.11314(6) 0.0182(2) Uani 1 1 d . A 1
H1 H 0.4945 -0.4115 0.1026 0.022 Uiso 1 1 calc R A 1
C2 C 0.36867(10) -0.38819(9) 0.12700(6) 0.0209(2) Uani 1 1 d . A 1
H2 H 0.3516 -0.4606 0.1259 0.025 Uiso 1 1 calc R A 1
C3 C 0.30895(9) -0.31115(9) 0.14251(6) 0.0187(2) Uani 1 1 d . A 1
H3 H 0.2502 -0.3311 0.1504 0.022 Uiso 1 1 calc R A 1
C4 C 0.33429(8) -0.20461(9) 0.14662(5) 0.01497(19) Uani 1 1 d . A 1
C5 C 0.56860(8) 0.03936(9) 0.18834(5) 0.01500(19) Uani 1 1 d . A 1
C6 C 0.66062(9) 0.06252(11) 0.19998(6) 0.0214(2) Uani 1 1 d . A 1
H6 H 0.6805 0.1248 0.2231 0.026 Uiso 1 1 calc R A 1
C7 C 0.72378(9) -0.00468(12) 0.17817(7) 0.0246(3) Uani 1 1 d . A 1
H7 H 0.7863 0.0123 0.1855 0.029 Uiso 1 1 calc R A 1
C8 C 0.69440(8) -0.09704(11) 0.14548(6) 0.0202(2) Uani 1 1 d . A 1
H8 H 0.7375 -0.1446 0.1321 0.024 Uiso 1 1 calc R A 1
C9 C 0.56674(8) -0.21585(9) 0.09390(5) 0.01587(19) Uani 1 1 d . A 1
H9A H 0.5567 -0.1978 0.0475 0.019 Uiso 1 1 calc R A 1
H9B H 0.6119 -0.2736 0.1002 0.019 Uiso 1 1 calc R A 1
C10 C 0.42014(8) -0.17438(8) 0.13227(5) 0.01338(18) Uani 1 1 d . A 1
C11 C 0.53828(8) -0.05054(9) 0.15174(5) 0.01329(18) Uani 1 1 d . A 1
C12 C 0.60254(8) -0.12052(9) 0.13215(5) 0.01494(19) Uani 1 1 d . A 1
C13 C 0.47948(8) -0.25280(9) 0.11451(5) 0.01484(19) Uani 1 1 d . A 1
C21 C 0.27264(8) -0.12293(9) 0.16911(6) 0.01576(19) Uani 1 1 d . A 1
H21A H 0.3037 -0.0880 0.2083 0.019 Uiso 1 1 calc R A 1
H21B H 0.2179 -0.1583 0.1806 0.019 Uiso 1 1 calc R A 1
C31 C 0.49968(8) 0.10328(9) 0.21703(5) 0.01565(19) Uani 1 1 d . A 1
H31A H 0.5313 0.1568 0.2464 0.019 Uiso 1 1 calc R A 1
H31B H 0.4662 0.0560 0.2431 0.019 Uiso 1 1 calc R A 1
C22 C 0.15293(9) 0.06029(11) 0.14031(6) 0.0208(2) Uani 1 1 d . A 1
H22 H 0.1879 0.1159 0.1670 0.025 Uiso 1 1 calc R A 1
C23 C 0.18017(9) -0.10330(11) 0.04026(6) 0.0216(2) Uani 1 1 d . A 1
H23 H 0.2248 -0.1589 0.0320 0.026 Uiso 1 1 calc R A 1
C24 C 0.09014(9) 0.12036(12) 0.08853(7) 0.0264(3) Uani 1 1 d . A 1
H24A H 0.0497 0.0701 0.0632 0.040 Uiso 1 1 calc R A 1
H24B H 0.1264 0.1577 0.0601 0.040 Uiso 1 1 calc R A 1
H23C H 0.0542 0.1716 0.1092 0.040 Uiso 1 1 calc R A 1
C25 C 0.09763(11) 0.00256(15) 0.18603(8) 0.0347(4) Uani 1 1 d . A 1
H25A H 0.0582 0.0532 0.2040 0.052 Uiso 1 1 calc R A 1
H25B H 0.1386 -0.0300 0.2211 0.052 Uiso 1 1 calc R A 1
H25C H 0.0607 -0.0524 0.1622 0.052 Uiso 1 1 calc R A 1
C26 C 0.15676(12) -0.04497(13) -0.02401(7) 0.0327(3) Uani 1 1 d . A 1
H26A H 0.1367 -0.0961 -0.0581 0.049 Uiso 1 1 calc R A 1
H26B H 0.2103 -0.0076 -0.0344 0.049 Uiso 1 1 calc R A 1
H26C H 0.1083 0.0061 -0.0206 0.049 Uiso 1 1 calc R A 1
C27 C 0.09763(11) -0.16421(13) 0.05690(8) 0.0318(3) Uani 1 1 d . A 1
H27A H 0.0489 -0.1143 0.0619 0.048 Uiso 1 1 calc R A 1
H27B H 0.1142 -0.2031 0.0973 0.048 Uiso 1 1 calc R A 1
H27C H 0.0771 -0.2142 0.0222 0.048 Uiso 1 1 calc R A 1
C32 C 0.34816(9) 0.24132(10) 0.20965(6) 0.0185(2) Uani 1 1 d . A 1
H32 H 0.3891 0.2933 0.2351 0.022 Uiso 1 1 calc R A 1
C34 C 0.31538(9) 0.16564(11) 0.25905(6) 0.0208(2) Uani 1 1 d . A 1
H34A H 0.2637 0.1972 0.2762 0.031 Uiso 1 1 calc R A 1
H34B H 0.3644 0.1533 0.2944 0.031 Uiso 1 1 calc R A 1
H34C H 0.2971 0.0982 0.2381 0.031 Uiso 1 1 calc R A 1
C33 C 0.49093(8) 0.27507(9) 0.12811(6) 0.01606(19) Uani 1 1 d . A 1
H33 H 0.5440 0.2374 0.1144 0.019 Uiso 1 1 calc R A 1
C35 C 0.27222(10) 0.30670(10) 0.17149(7) 0.0251(3) Uani 1 1 d . A 1
H35A H 0.2384 0.2622 0.1382 0.038 Uiso 1 1 calc R A 1
H35B H 0.2984 0.3669 0.1512 0.038 Uiso 1 1 calc R A 1
H35C H 0.2314 0.3327 0.2008 0.038 Uiso 1 1 calc R A 1
C36 C 0.44678(9) 0.33607(10) 0.06903(6) 0.0196(2) Uani 1 1 d . A 1
H36A H 0.3931 0.3731 0.0796 0.029 Uiso 1 1 calc R A 1
H36B H 0.4291 0.2866 0.0336 0.029 Uiso 1 1 calc R A 1
H36C H 0.4898 0.3876 0.0561 0.029 Uiso 1 1 calc R A 1
C37 C 0.52983(10) 0.35354(11) 0.18076(7) 0.0237(2) Uani 1 1 d . A 1
H37A H 0.5766 0.3967 0.1649 0.036 Uiso 1 1 calc R A 1
H37B H 0.5563 0.3144 0.2191 0.036 Uiso 1 1 calc R A 1
H37C H 0.4814 0.3995 0.1918 0.036 Uiso 1 1 calc R A 1
O2 O 0.50056(12) 0.08670(15) 0.04402(9) 0.0167(5) Uiso 0.536(5) 1 d P B 2
O3 O 0.48167(12) 0.04913(15) 0.02577(9) 0.0185(5) Uiso 0.570(5) 1 d P . 3
O4 O 0.3757(5) -0.07210(19) 0.00437(18) 0.0180(7) Uiso 0.57(3) 1 d P C 4
O5 O 0.3572(7) -0.0692(2) -0.0011(2) 0.0198(9) Uiso 0.48(3) 1 d P D 5
O6 O 0.54623(15) 0.03751(17) 0.00650(10) 0.0085(5) Uiso 0.339(4) 1 d P . 6
C41 C 0.07332(16) 0.55852(16) -0.01370(12) 0.0510(6) Uani 1 1 d . . .
H41 H 0.1233 0.5991 -0.0233 0.061 Uiso 1 1 calc R . .
C42 C 0.08690(16) 0.47057(19) 0.02403(12) 0.0525(5) Uani 1 1 d . . .
H42 H 0.1465 0.4493 0.0409 0.063 Uiso 1 1 calc R . .
C43 C 0.01318(19) 0.41229(16) 0.03759(11) 0.0540(6) Uani 1 1 d . . .
H43 H 0.0228 0.3510 0.0639 0.065 Uiso 1 1 calc R . .
C51 C -0.06461(12) 0.78426(14) 0.20993(10) 0.0374(4) Uani 1 1 d . . .
H51 H -0.1067 0.8389 0.2149 0.045 Uiso 1 1 calc R . .
C52 C 0.00800(13) 0.76719(14) 0.25726(10) 0.0389(4) Uani 1 1 d . . .
H52 H 0.0159 0.8106 0.2946 0.047 Uiso 1 1 calc R . .
C53 C 0.06937(13) 0.68701(14) 0.25045(10) 0.0404(4) Uani 1 1 d . . .
H53 H 0.1193 0.6755 0.2830 0.049 Uiso 1 1 calc R . .
C54 C 0.05757(13) 0.62406(14) 0.19625(11) 0.0417(4) Uani 1 1 d . . .
H54 H 0.0991 0.5687 0.1915 0.050 Uiso 1 1 calc R . .
C55 C -0.01510(14) 0.64165(17) 0.14852(10) 0.0443(4) Uani 1 1 d . . .
H55 H -0.0231 0.5985 0.1111 0.053 Uiso 1 1 calc R . .
C56 C -0.07592(13) 0.72193(17) 0.15546(10) 0.0427(4) Uani 1 1 d . . .
H56 H -0.1254 0.7341 0.1227 0.051 Uiso 1 1 calc R . .
C61 C -0.27419(11) 0.51587(13) 0.08191(8) 0.0314(3) Uani 1 1 d . . .
H61 H -0.2758 0.5902 0.0752 0.038 Uiso 1 1 calc R . .
C62 C -0.31925(12) 0.44905(14) 0.03585(8) 0.0326(3) Uani 1 1 d . . .
H62 H -0.3523 0.4780 -0.0021 0.039 Uiso 1 1 calc R . .
C63 C -0.31655(11) 0.34023(13) 0.04458(7) 0.0299(3) Uani 1 1 d . . .
H63 H -0.3464 0.2945 0.0125 0.036 Uiso 1 1 calc R . .
C64 C -0.26974(11) 0.29913(13) 0.10082(8) 0.0300(3) Uani 1 1 d . . .
H64 H -0.2680 0.2248 0.1076 0.036 Uiso 1 1 calc R . .
C65 C -0.22534(11) 0.36613(14) 0.14738(7) 0.0319(3) Uani 1 1 d . . .
H65 H -0.1938 0.3375 0.1860 0.038 Uiso 1 1 calc R . .
C66 C -0.22693(11) 0.47451(14) 0.13764(8) 0.0312(3) Uani 1 1 d . . .
H66 H -0.1957 0.5202 0.1691 0.037 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
C14 Ru1 N1 177.96(4) . .
C14 Ru1 P2 90.36(4) . .
N1 Ru1 P2 88.47(3) . .
C14 Ru1 P3 92.45(4) . .
N1 Ru1 P3 86.23(3) . .
P2 Ru1 P3 104.68(2) . .
C21 P2 C23 101.69(6) . .
C21 P2 C22 105.00(6) . .
C23 P2 C22 108.39(7) . .
C21 P2 Ru1 107.43(4) . .
C23 P2 Ru1 109.39(5) . .
C22 P2 Ru1 122.83(5) . .
C31 P3 C32 100.88(6) . .
C31 P3 C33 101.07(6) . .
C32 P3 C33 104.87(6) . .
C31 P3 Ru1 107.37(4) . .
C32 P3 Ru1 126.83(4) . .
C33 P3 Ru1 112.39(4) . .
O1 C14 Ru1 177.79(11) . .
C10 N1 C11 114.81(9) . .
C10 N1 Ru1 118.98(7) . .
C11 N1 Ru1 116.09(7) . .
C2 C1 C13 120.68(11) . .
C2 C1 H1 119.7 . .
C13 C1 H1 119.7 . .
C3 C2 C1 119.71(11) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.81(12) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C10 119.63(11) . .
C3 C4 C21 120.58(11) . .
C10 C4 C21 119.73(10) . .
C6 C5 C11 119.96(11) . .
C6 C5 C31 122.16(11) . .
C11 C5 C31 117.77(10) . .
C7 C6 C5 120.74(12) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 119.37(12) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C7 C8 C12 120.75(12) . .
C7 C8 H8 119.6 . .
C12 C8 H8 119.6 . .
C13 C9 C12 110.75(9) . .
C13 C9 H9A 109.5 . .
C12 C9 H9A 109.5 . .
C13 C9 H9B 109.5 . .
C12 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N1 C10 C4 118.87(10) . .
N1 C10 C13 121.86(10) . .
C4 C10 C13 119.23(10) . .
N1 C11 C12 122.64(10) . .
N1 C11 C5 118.37(10) . .
C12 C11 C5 118.96(10) . .
C8 C12 C11 120.00(11) . .
C8 C12 C9 123.02(11) . .
C11 C12 C9 116.89(10) . .
C1 C13 C10 119.86(11) . .
C1 C13 C9 122.76(10) . .
C10 C13 C9 117.27(10) . .
C4 C21 P2 112.06(8) . .
C4 C21 H21A 109.2 . .
P2 C21 H21A 109.2 . .
C4 C21 H21B 109.2 . .
P2 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C5 C31 P3 113.66(8) . .
C5 C31 H31A 108.8 . .
P3 C31 H31A 108.8 . .
C5 C31 H31B 108.8 . .
P3 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C25 C22 C24 110.37(12) . .
C25 C22 P2 115.32(10) . .
C24 C22 P2 113.38(9) . .
C25 C22 H22 105.6 . .
C24 C22 H22 105.6 . .
P2 C22 H22 105.6 . .
C26 C23 C27 110.37(12) . .
C26 C23 P2 114.97(9) . .
C27 C23 P2 114.62(10) . .
C26 C23 H23 105.3 . .
C27 C23 H23 105.3 . .
P2 C23 H23 105.3 . .
C35 C32 C34 113.83(11) . .
C35 C32 P3 112.69(9) . .
C34 C32 P3 111.22(9) . .
C35 C32 H32 106.1 . .
C34 C32 H32 106.1 . .
P3 C32 H32 106.1 . .
C36 C33 C37 109.52(10) . .
C36 C33 P3 114.48(9) . .
C37 C33 P3 113.84(9) . .
C36 C33 H33 106.1 . .
C37 C33 H33 106.1 . .
P3 C33 H33 106.1 . .
C42 C41 C43 119.3(2) . 3_565
C42 C41 H41 120.4 . .
C43 C41 H41 120.4 3_565 .
C41 C42 C43 119.6(2) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C41 C43 C42 121.2(2) 3_565 .
C41 C43 H43 119.4 3_565 .
C42 C43 H43 119.4 . .
C56 C51 C52 119.98(18) . .
C56 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C53 120.31(18) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 119.70(19) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C55 119.97(18) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.09(19) . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C51 C56 C55 119.96(19) . .
C51 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C66 C61 C62 120.07(15) . .
C66 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C61 C62 C63 120.66(15) . .
C61 C62 H62 119.7 . .
C63 C62 H62 119.7 . .
C64 C63 C62 119.07(15) . .
C64 C63 H63 120.5 . .
C62 C63 H63 120.5 . .
C63 C64 C65 120.31(15) . .
C63 C64 H64 119.8 . .
C65 C64 H64 119.8 . .
C66 C65 C64 120.18(14) . .
C66 C65 H65 119.9 . .
C64 C65 H65 119.9 . .
C61 C66 C65 119.69(15) . .
C61 C66 H66 120.2 . .
C65 C66 H66 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C14 1.8448(12) .
Ru1 N1 2.1707(10) .
Ru1 P2 2.2996(5) .
Ru1 P3 2.3340(5) .
P2 C21 1.8443(12) .
P2 C23 1.8560(13) .
P2 C22 1.8584(13) .
P3 C31 1.8367(13) .
P3 C32 1.8541(13) .
P3 C33 1.8586(12) .
O1 C14 1.1596(15) .
N1 C10 1.3935(14) .
N1 C11 1.3986(15) .
C1 C2 1.3923(19) .
C1 C13 1.3929(16) .
C1 H1 0.9500 .
C2 C3 1.3894(18) .
C2 H2 0.9500 .
C3 C4 1.3983(16) .
C3 H3 0.9500 .
C4 C10 1.4102(16) .
C4 C21 1.5021(17) .
C5 C6 1.3939(17) .
C5 C11 1.4102(16) .
C5 C31 1.4986(17) .
C6 C7 1.393(2) .
C6 H6 0.9500 .
C7 C8 1.394(2) .
C7 H7 0.9500 .
C8 C12 1.3943(17) .
C8 H8 0.9500 .
C9 C13 1.5034(17) .
C9 C12 1.5042(17) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C13 1.4137(16) .
C11 C12 1.4077(16) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C22 C25 1.534(2) .
C22 C24 1.5340(19) .
C22 H22 1.0000 .
C23 C26 1.533(2) .
C23 C27 1.534(2) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H23C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C32 C35 1.536(2) .
C32 C34 1.5386(18) .
C32 H32 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C33 C36 1.5288(17) .
C33 C37 1.5370(18) .
C33 H33 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O6 O6 1.667(4) 3_655
C41 C42 1.363(3) .
C41 C43 1.371(4) 3_565
C41 H41 0.9500 .
C42 C43 1.387(3) .
C42 H42 0.9500 .
C43 C41 1.371(4) 3_565
C43 H43 0.9500 .
C51 C56 1.378(3) .
C51 C52 1.382(3) .
C51 H51 0.9500 .
C52 C53 1.387(3) .
C52 H52 0.9500 .
C53 C54 1.378(3) .
C53 H53 0.9500 .
C54 C55 1.389(3) .
C54 H54 0.9500 .
C55 C56 1.383(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C66 1.381(2) .
C61 C62 1.385(2) .
C61 H61 0.9500 .
C62 C63 1.387(2) .
C62 H62 0.9500 .
C63 C64 1.386(2) .
C63 H63 0.9500 .
C64 C65 1.389(2) .
C64 H64 0.9500 .
C65 C66 1.385(2) .
C65 H65 0.9500 .
C66 H66 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_4
C14 Ru1 P2 C21 -173.21(5) . .
N1 Ru1 P2 C21 5.12(5) . .
P3 Ru1 P2 C21 -80.59(5) . .
C14 Ru1 P2 C23 77.17(6) . .
N1 Ru1 P2 C23 -104.50(6) . .
P3 Ru1 P2 C23 169.80(5) . .
C14 Ru1 P2 C22 -51.53(6) . .
N1 Ru1 P2 C22 126.81(6) . .
P3 Ru1 P2 C22 41.10(5) . .
C14 Ru1 P3 C31 -175.23(5) . .
N1 Ru1 P3 C31 6.33(5) . .
P2 Ru1 P3 C31 93.76(4) . .
C14 Ru1 P3 C32 66.00(7) . .
N1 Ru1 P3 C32 -112.44(6) . .
P2 Ru1 P3 C32 -25.01(5) . .
C14 Ru1 P3 C33 -64.96(6) . .
N1 Ru1 P3 C33 116.60(5) . .
P2 Ru1 P3 C33 -155.97(4) . .
P2 Ru1 N1 C10 50.39(8) . .
P3 Ru1 N1 C10 155.21(8) . .
P2 Ru1 N1 C11 -165.96(8) . .
P3 Ru1 N1 C11 -61.14(8) . .
C13 C1 C2 C3 -0.15(19) . .
C1 C2 C3 C4 -2.28(19) . .
C2 C3 C4 C10 2.63(18) . .
C2 C3 C4 C21 -174.53(11) . .
C11 C5 C6 C7 -2.74(19) . .
C31 C5 C6 C7 173.28(12) . .
C5 C6 C7 C8 -1.3(2) . .
C6 C7 C8 C12 2.6(2) . .
C11 N1 C10 C4 152.63(10) . .
Ru1 N1 C10 C4 -63.28(12) . .
C11 N1 C10 C13 -25.11(15) . .
Ru1 N1 C10 C13 118.98(10) . .
C3 C4 C10 N1 -178.38(10) . .
C21 C4 C10 N1 -1.20(16) . .
C3 C4 C10 C13 -0.58(16) . .
C21 C4 C10 C13 176.60(10) . .
C10 N1 C11 C12 28.54(15) . .
Ru1 N1 C11 C12 -116.63(10) . .
C10 N1 C11 C5 -149.31(10) . .
Ru1 N1 C11 C5 65.52(12) . .
C6 C5 C11 N1 -176.72(11) . .
C31 C5 C11 N1 7.08(15) . .
C6 C5 C11 C12 5.35(16) . .
C31 C5 C11 C12 -170.85(10) . .
C7 C8 C12 C11 0.03(18) . .
C7 C8 C12 C9 176.52(12) . .
N1 C11 C12 C8 178.16(11) . .
C5 C11 C12 C8 -4.00(16) . .
N1 C11 C12 C9 1.46(16) . .
C5 C11 C12 C9 179.30(10) . .
C13 C9 C12 C8 150.77(11) . .
C13 C9 C12 C11 -32.64(13) . .
C2 C1 C13 C10 2.17(18) . .
C2 C1 C13 C9 -174.03(11) . .
N1 C10 C13 C1 175.94(11) . .
C4 C10 C13 C1 -1.79(16) . .
N1 C10 C13 C9 -7.65(16) . .
C4 C10 C13 C9 174.62(10) . .
C12 C9 C13 C1 -147.96(11) . .
C12 C9 C13 C10 35.74(14) . .
C3 C4 C21 P2 -119.01(11) . .
C10 C4 C21 P2 63.83(13) . .
C23 P2 C21 C4 60.38(10) . .
C22 P2 C21 C4 173.27(8) . .
Ru1 P2 C21 C4 -54.48(9) . .
C6 C5 C31 P3 116.99(12) . .
C11 C5 C31 P3 -66.90(12) . .
C32 P3 C31 C5 -178.93(8) . .
C33 P3 C31 C5 -71.24(9) . .
Ru1 P3 C31 C5 46.66(9) . .
C21 P2 C22 C25 -29.24(13) . .
C23 P2 C22 C25 78.83(12) . .
Ru1 P2 C22 C25 -152.05(10) . .
C21 P2 C22 C24 -157.85(10) . .
C23 P2 C22 C24 -49.78(12) . .
Ru1 P2 C22 C24 79.34(11) . .
C21 P2 C23 C26 -170.23(12) . .
C22 P2 C23 C26 79.45(13) . .
Ru1 P2 C23 C26 -56.83(12) . .
C21 P2 C23 C27 60.29(12) . .
C22 P2 C23 C27 -50.03(12) . .
Ru1 P2 C23 C27 173.69(9) . .
C31 P3 C32 C35 179.92(9) . .
C33 P3 C32 C35 75.25(10) . .
Ru1 P3 C32 C35 -58.49(11) . .
C31 P3 C32 C34 -50.87(10) . .
C33 P3 C32 C34 -155.55(9) . .
Ru1 P3 C32 C34 70.72(10) . .
C31 P3 C33 C36 170.79(9) . .
C32 P3 C33 C36 -84.68(10) . .
Ru1 P3 C33 C36 56.61(9) . .
C31 P3 C33 C37 -62.16(10) . .
C32 P3 C33 C37 42.37(11) . .
Ru1 P3 C33 C37 -176.34(8) . .
C43 C41 C42 C43 0.0(4) 3_565 .
C41 C42 C43 C41 0.0(4) . 3_565
C56 C51 C52 C53 -0.5(3) . .
C51 C52 C53 C54 -0.1(3) . .
C52 C53 C54 C55 0.5(3) . .
C53 C54 C55 C56 -0.3(3) . .
C52 C51 C56 C55 0.7(3) . .
C54 C55 C56 C51 -0.3(3) . .
C66 C61 C62 C63 -0.9(3) . .
C61 C62 C63 C64 1.5(3) . .
C62 C63 C64 C65 -0.8(2) . .
C63 C64 C65 C66 -0.5(2) . .
C62 C61 C66 C65 -0.4(2) . .
C64 C65 C66 C61 1.1(2) . .
