#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109952.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_4109952
loop_
_publ_author_name
'Charles P. Casey'
'Timothy B. Clark'
'Ilia A. Guzei'
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 Intramolecular Trapping of an Intermediate in the Reduction of Imines by
 a Hydroxycyclopentadienyl Ruthenium Hydride: Support for a Concerted
 Outer Sphere Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11821
_journal_page_last               11827
_journal_paper_doi               10.1021/ja073370x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C53 H50 N2 O3 Ru, 0.5C8 H16'
_chemical_formula_sum            'C56.5 H58 N2 O3 Ru'
_chemical_formula_weight         914.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-09152005. 
;
_audit_update_record
;
2007-03-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.959(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0791(10)
_cell_length_b                   13.6712(12)
_cell_length_c                   28.205(2)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9358
_cell_measurement_theta_min      2.2656
_cell_volume                     4600.8(6)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60002
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.8666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       needle
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11461
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+3.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                7958
_reflns_number_total             11461
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja073370xsi20070522_011221.cif
_cod_data_source_block           casey67
_cod_original_cell_volume        4600.9(7)
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C56.50 H58 N2 O3 Ru'
_cod_database_code               4109952
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 0.86916(2) 0.344707(18) 0.194583(8) 0.01565(8) Uani 1 1 d . . .
O1 O 0.96784(19) 0.54448(16) 0.15014(8) 0.0204(5) Uani 1 1 d . . .
O2 O 0.9843(2) 0.15510(17) 0.22878(9) 0.0309(6) Uani 1 1 d . . .
O3 O 0.6430(2) 0.2437(2) 0.17996(11) 0.0429(7) Uani 1 1 d . . .
N1 N 0.8910(2) 0.3527(2) 0.11785(9) 0.0190(5) Uani 1 1 d D . .
H1 H 0.926(3) 0.409(2) 0.1168(13) 0.023 Uiso 1 1 d D . .
N2 N 1.2071(3) 0.0742(2) 0.06999(11) 0.0275(7) Uani 1 1 d D . .
H2 H 1.278(3) 0.091(3) 0.0821(14) 0.033 Uiso 1 1 d D . .
C1 C 0.9391(3) 0.5096(2) 0.18754(11) 0.0176(6) Uani 1 1 d . . .
C2 C 0.8253(3) 0.5044(2) 0.19868(10) 0.0170(6) Uani 1 1 d . . .
C3 C 0.8287(3) 0.4565(2) 0.24482(11) 0.0175(6) Uani 1 1 d . . .
C4 C 0.9410(3) 0.4228(2) 0.26032(11) 0.0167(6) Uani 1 1 d . . .
C5 C 1.0081(3) 0.4488(2) 0.22390(11) 0.0178(6) Uani 1 1 d . . .
C6 C 0.7292(3) 0.5591(2) 0.17253(11) 0.0194(7) Uani 1 1 d . . .
C7 C 0.7464(3) 0.6524(2) 0.15521(12) 0.0245(7) Uani 1 1 d . . .
H7 H 0.8199 0.6792 0.1596 0.029 Uiso 1 1 calc R . .
C8 C 0.6575(3) 0.7067(3) 0.13161(13) 0.0312(8) Uani 1 1 d . . .
H8 H 0.6703 0.7706 0.1204 0.037 Uiso 1 1 calc R . .
C9 C 0.5511(3) 0.6684(3) 0.12431(13) 0.0316(8) Uani 1 1 d . . .
H9 H 0.4905 0.7058 0.1080 0.038 Uiso 1 1 calc R . .
C10 C 0.5322(3) 0.5759(3) 0.14067(13) 0.0283(8) Uani 1 1 d . . .
H10 H 0.4588 0.5490 0.1352 0.034 Uiso 1 1 calc R . .
C11 C 0.6203(3) 0.5220(3) 0.16510(11) 0.0243(7) Uani 1 1 d . . .
H11 H 0.6063 0.4589 0.1770 0.029 Uiso 1 1 calc R . .
C12 C 0.7360(3) 0.4629(2) 0.27357(10) 0.0188(6) Uani 1 1 d . . .
C13 C 0.7031(3) 0.5565(2) 0.28613(11) 0.0231(7) Uani 1 1 d . . .
H13 H 0.7441 0.6121 0.2784 0.028 Uiso 1 1 calc R . .
C14 C 0.6114(3) 0.5690(3) 0.30966(12) 0.0266(8) Uani 1 1 d . . .
H14 H 0.5901 0.6330 0.3176 0.032 Uiso 1 1 calc R . .
C15 C 0.5502(3) 0.4891(3) 0.32171(11) 0.0257(7) Uani 1 1 d . . .
C16 C 0.5852(3) 0.3963(3) 0.31027(12) 0.0257(7) Uani 1 1 d . . .
H16 H 0.5455 0.3407 0.3188 0.031 Uiso 1 1 calc R . .
C17 C 0.6767(3) 0.3831(3) 0.28660(11) 0.0217(7) Uani 1 1 d . . .
H17 H 0.6988 0.3188 0.2793 0.026 Uiso 1 1 calc R . .
C18 C 0.4468(3) 0.5036(3) 0.34470(14) 0.0346(9) Uani 1 1 d . . .
H18A H 0.3801 0.5000 0.3201 0.052 Uiso 1 1 calc R . .
H18B H 0.4500 0.5678 0.3603 0.052 Uiso 1 1 calc R . .
H18C H 0.4431 0.4523 0.3687 0.052 Uiso 1 1 calc R . .
C19 C 0.9861(3) 0.3832(2) 0.30875(10) 0.0185(6) Uani 1 1 d . . .
C20 C 0.9415(3) 0.3010(2) 0.32792(11) 0.0216(7) Uani 1 1 d . . .
H20 H 0.8805 0.2674 0.3096 0.026 Uiso 1 1 calc R . .
C21 C 0.9847(3) 0.2675(3) 0.37323(12) 0.0258(7) Uani 1 1 d . . .
H21 H 0.9528 0.2112 0.3855 0.031 Uiso 1 1 calc R . .
C22 C 1.0742(3) 0.3144(3) 0.40134(11) 0.0257(8) Uani 1 1 d . . .
C23 C 1.1191(3) 0.3964(3) 0.38201(12) 0.0263(8) Uani 1 1 d . . .
H23 H 1.1808 0.4293 0.4002 0.032 Uiso 1 1 calc R . .
C24 C 1.0752(3) 0.4313(2) 0.33643(12) 0.0233(7) Uani 1 1 d . . .
H24 H 1.1063 0.4881 0.3242 0.028 Uiso 1 1 calc R . .
C25 C 1.1238(4) 0.2746(3) 0.44985(12) 0.0374(10) Uani 1 1 d . . .
H25A H 1.0658 0.2395 0.4638 0.056 Uiso 1 1 calc R . .
H25B H 1.1527 0.3287 0.4710 0.056 Uiso 1 1 calc R . .
H25C H 1.1851 0.2296 0.4463 0.056 Uiso 1 1 calc R . .
C26 C 1.1304(3) 0.4370(3) 0.22590(11) 0.0217(7) Uani 1 1 d . . .
C27 C 1.1882(3) 0.3526(3) 0.24400(12) 0.0272(8) Uani 1 1 d . . .
H27 H 1.1493 0.3015 0.2572 0.033 Uiso 1 1 calc R . .
C28 C 1.3021(3) 0.3437(3) 0.24274(13) 0.0363(9) Uani 1 1 d . . .
H28 H 1.3407 0.2862 0.2549 0.044 Uiso 1 1 calc R . .
C29 C 1.3600(3) 0.4181(4) 0.22382(14) 0.0449(11) Uani 1 1 d . . .
H29 H 1.4374 0.4107 0.2218 0.054 Uiso 1 1 calc R . .
C30 C 1.3043(3) 0.5030(4) 0.20797(14) 0.0400(10) Uani 1 1 d . . .
H30 H 1.3444 0.5555 0.1966 0.048 Uiso 1 1 calc R . .
C31 C 1.1911(3) 0.5120(3) 0.20859(12) 0.0273(8) Uani 1 1 d . . .
H31 H 1.1537 0.5704 0.1970 0.033 Uiso 1 1 calc R . .
C32 C 0.9395(3) 0.2245(2) 0.21372(11) 0.0225(7) Uani 1 1 d . . .
C33 C 0.7285(3) 0.2813(2) 0.18405(12) 0.0264(8) Uani 1 1 d . . .
C34 C 0.9684(3) 0.2848(2) 0.09736(11) 0.0194(7) Uani 1 1 d . . .
H34 H 0.9721 0.3073 0.0639 0.023 Uiso 1 1 calc R . .
C35 C 1.0862(3) 0.2924(2) 0.12557(11) 0.0226(7) Uani 1 1 d . . .
H35A H 1.1112 0.3614 0.1265 0.027 Uiso 1 1 calc R . .
H35B H 1.0859 0.2703 0.1590 0.027 Uiso 1 1 calc R . .
C36 C 1.1667(3) 0.2297(3) 0.10235(12) 0.0253(7) Uani 1 1 d . . .
H36A H 1.2419 0.2325 0.1221 0.030 Uiso 1 1 calc R . .
H36B H 1.1729 0.2567 0.0703 0.030 Uiso 1 1 calc R . .
C37 C 1.1290(3) 0.1235(3) 0.09693(12) 0.0243(7) Uani 1 1 d . . .
H37 H 1.1332 0.0928 0.1293 0.029 Uiso 1 1 calc R . .
C38 C 1.0098(3) 0.1170(2) 0.07030(12) 0.0235(7) Uani 1 1 d . . .
H38A H 0.9850 0.0479 0.0693 0.028 Uiso 1 1 calc R . .
H38B H 1.0083 0.1394 0.0368 0.028 Uiso 1 1 calc R . .
C39 C 0.9285(3) 0.1791(2) 0.09414(12) 0.0222(7) Uani 1 1 d . . .
H39A H 0.8525 0.1755 0.0751 0.027 Uiso 1 1 calc R . .
H39B H 0.9248 0.1537 0.1267 0.027 Uiso 1 1 calc R . .
C40 C 1.2036(3) -0.0328(3) 0.07000(13) 0.0290(8) Uani 1 1 d . . .
H40A H 1.1275 -0.0562 0.0568 0.035 Uiso 1 1 calc R . .
H40B H 1.2238 -0.0582 0.1031 0.035 Uiso 1 1 calc R . .
C41 C 1.2872(3) -0.0670(3) 0.03908(12) 0.0257(7) Uani 1 1 d . . .
C42 C 1.3846(3) -0.1156(3) 0.05762(13) 0.0315(8) Uani 1 1 d . . .
H42 H 1.3973 -0.1329 0.0906 0.038 Uiso 1 1 calc R . .
C43 C 1.4643(3) -0.1395(3) 0.02899(14) 0.0371(9) Uani 1 1 d . . .
H43 H 1.5311 -0.1725 0.0425 0.045 Uiso 1 1 calc R . .
C44 C 1.4462(3) -0.1154(3) -0.01919(15) 0.0373(9) Uani 1 1 d . . .
H44 H 1.5010 -0.1306 -0.0389 0.045 Uiso 1 1 calc R . .
C45 C 1.3480(3) -0.0691(3) -0.03847(14) 0.0338(9) Uani 1 1 d . . .
H45 H 1.3338 -0.0543 -0.0718 0.041 Uiso 1 1 calc R . .
C46 C 1.2701(3) -0.0440(3) -0.00954(13) 0.0298(8) Uani 1 1 d . . .
H46 H 1.2037 -0.0105 -0.0231 0.036 Uiso 1 1 calc R . .
C47 C 0.7819(3) 0.3658(2) 0.08496(11) 0.0219(7) Uani 1 1 d . . .
H47A H 0.7375 0.4166 0.0985 0.026 Uiso 1 1 calc R . .
H47B H 0.7392 0.3038 0.0837 0.026 Uiso 1 1 calc R . .
C48 C 0.7952(3) 0.3948(3) 0.03444(11) 0.0230(7) Uani 1 1 d . . .
C49 C 0.7664(3) 0.3300(3) -0.00355(12) 0.0251(7) Uani 1 1 d . . .
H49 H 0.7354 0.2679 0.0020 0.030 Uiso 1 1 calc R . .
C50 C 0.7831(3) 0.3560(3) -0.04991(12) 0.0302(8) Uani 1 1 d . . .
H50 H 0.7632 0.3117 -0.0758 0.036 Uiso 1 1 calc R . .
C51 C 0.8281(3) 0.4455(3) -0.05811(13) 0.0348(9) Uani 1 1 d . . .
H51 H 0.8400 0.4627 -0.0896 0.042 Uiso 1 1 calc R . .
C52 C 0.8562(3) 0.5108(3) -0.02051(13) 0.0350(9) Uani 1 1 d . . .
H52 H 0.8868 0.5728 -0.0263 0.042 Uiso 1 1 calc R . .
C53 C 0.8396(3) 0.4856(3) 0.02581(12) 0.0290(8) Uani 1 1 d . . .
H53 H 0.8587 0.5306 0.0515 0.035 Uiso 1 1 calc R . .
C54 C 0.4811(4) 0.4757(3) 0.02138(16) 0.0438(11) Uani 1 1 d D . .
H54A H 0.5442 0.4759 0.0484 0.053 Uiso 1 1 calc R . .
H54B H 0.4198 0.5151 0.0313 0.053 Uiso 1 1 calc R . .
C55 C 0.4414(4) 0.3741(4) 0.0128(2) 0.0581(13) Uani 1 1 d D . .
H55A H 0.5073 0.3346 0.0077 0.070 Uiso 1 1 calc R A 1
H55B H 0.3895 0.3741 -0.0181 0.070 Uiso 1 1 calc R A 1
C56 C 0.3841(10) 0.3193(12) 0.0480(4) 0.054(3) Uani 0.50 1 d PDU B 1
H56A H 0.3181 0.3564 0.0549 0.065 Uiso 0.50 1 calc PR B 1
H56B H 0.3583 0.2548 0.0346 0.065 Uiso 0.50 1 calc PR B 1
C57 C 0.4676(8) 0.3059(7) 0.0936(3) 0.044(2) Uani 0.50 1 d PD B 1
H57A H 0.5291 0.2638 0.0871 0.066 Uiso 0.50 1 calc PR B 1
H57B H 0.4300 0.2755 0.1183 0.066 Uiso 0.50 1 calc PR B 1
H57C H 0.4976 0.3698 0.1050 0.066 Uiso 0.50 1 calc PR B 1
C56A C 0.4175(11) 0.3341(12) 0.0620(4) 0.054(3) Uani 0.50 1 d PDU B 2
H56C H 0.4777 0.3546 0.0875 0.081 Uiso 0.50 1 calc PR B 2
H56D H 0.4140 0.2625 0.0608 0.081 Uiso 0.50 1 calc PR B 2
H56E H 0.3458 0.3601 0.0686 0.081 Uiso 0.50 1 calc PR B 2
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'
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
C32 Ru1 C33 89.94(15) . .
C32 Ru1 C3 123.90(12) . .
C33 Ru1 C3 97.84(13) . .
C32 Ru1 C4 94.60(12) . .
C33 Ru1 C4 125.66(13) . .
C3 Ru1 C4 38.18(11) . .
C32 Ru1 N1 101.80(12) . .
C33 Ru1 N1 96.27(12) . .
C3 Ru1 N1 131.88(11) . .
C4 Ru1 N1 134.95(11) . .
C32 Ru1 C2 157.91(12) . .
C33 Ru1 C2 103.86(14) . .
C3 Ru1 C2 38.08(10) . .
C4 Ru1 C2 63.36(11) . .
N1 Ru1 C2 93.84(10) . .
C32 Ru1 C5 99.68(13) . .
C33 Ru1 C5 161.12(13) . .
C3 Ru1 C5 63.31(12) . .
C4 Ru1 C5 37.92(11) . .
N1 Ru1 C5 97.57(11) . .
C2 Ru1 C5 62.48(11) . .
C32 Ru1 C1 133.21(13) . .
C33 Ru1 C1 136.84(13) . .
C3 Ru1 C1 61.31(11) . .
C4 Ru1 C1 61.39(10) . .
N1 Ru1 C1 77.25(10) . .
C2 Ru1 C1 36.09(11) . .
C5 Ru1 C1 36.46(11) . .
C34 N1 C47 112.1(2) . .
C34 N1 Ru1 121.43(19) . .
C47 N1 Ru1 112.49(19) . .
C34 N1 H1 102(2) . .
C47 N1 H1 105(2) . .
Ru1 N1 H1 102(2) . .
C40 N2 C37 116.1(3) . .
C40 N2 H2 106(3) . .
C37 N2 H2 110(3) . .
O1 C1 C2 126.4(3) . .
O1 C1 C5 126.8(3) . .
C2 C1 C5 105.8(3) . .
O1 C1 Ru1 124.6(2) . .
C2 C1 Ru1 65.49(16) . .
C5 C1 Ru1 65.52(16) . .
C3 C2 C1 108.6(3) . .
C3 C2 C6 125.9(3) . .
C1 C2 C6 124.1(3) . .
C3 C2 Ru1 68.62(17) . .
C1 C2 Ru1 78.42(18) . .
C6 C2 Ru1 129.6(2) . .
C4 C3 C2 108.2(3) . .
C4 C3 C12 127.6(3) . .
C2 C3 C12 123.0(3) . .
C4 C3 Ru1 71.17(17) . .
C2 C3 Ru1 73.30(17) . .
C12 C3 Ru1 131.1(2) . .
C3 C4 C5 108.1(3) . .
C3 C4 C19 126.1(3) . .
C5 C4 C19 125.1(3) . .
C3 C4 Ru1 70.65(17) . .
C5 C4 Ru1 73.27(17) . .
C19 C4 Ru1 129.6(2) . .
C4 C5 C1 108.3(3) . .
C4 C5 C26 127.7(3) . .
C1 C5 C26 122.8(3) . .
C4 C5 Ru1 68.82(17) . .
C1 C5 Ru1 78.03(18) . .
C26 C5 Ru1 128.8(2) . .
C7 C6 C11 117.9(3) . .
C7 C6 C2 119.4(3) . .
C11 C6 C2 122.7(3) . .
C8 C7 C6 120.8(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C8 C7 120.3(3) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 119.9(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 120.0(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C6 121.0(3) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C17 C12 C13 118.2(3) . .
C17 C12 C3 124.3(3) . .
C13 C12 C3 117.4(3) . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 121.0(3) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 117.9(3) . .
C14 C15 C18 120.7(3) . .
C16 C15 C18 121.4(3) . .
C17 C16 C15 121.6(3) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C12 C17 C16 120.5(3) . .
C12 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 118.4(3) . .
C20 C19 C4 122.8(3) . .
C24 C19 C4 118.8(3) . .
C21 C20 C19 120.9(3) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 121.5(3) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C23 C22 C21 117.5(3) . .
C23 C22 C25 121.5(3) . .
C21 C22 C25 120.9(3) . .
C22 C23 C24 121.4(3) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C19 C24 C23 120.3(3) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 118.3(3) . .
C31 C26 C5 119.0(3) . .
C27 C26 C5 122.8(3) . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.5(4) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 119.4(4) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C31 C30 C29 120.4(4) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C26 121.1(4) . .
C30 C31 H31 119.4 . .
C26 C31 H31 119.4 . .
O2 C32 Ru1 174.6(3) . .
O3 C33 Ru1 176.7(3) . .
N1 C34 C39 113.7(3) . .
N1 C34 C35 110.2(3) . .
C39 C34 C35 110.9(3) . .
N1 C34 H34 107.2 . .
C39 C34 H34 107.2 . .
C35 C34 H34 107.2 . .
C36 C35 C34 110.2(3) . .
C36 C35 H35A 109.6 . .
C34 C35 H35A 109.6 . .
C36 C35 H35B 109.6 . .
C34 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
C35 C36 C37 112.3(3) . .
C35 C36 H36A 109.1 . .
C37 C36 H36A 109.1 . .
C35 C36 H36B 109.1 . .
C37 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
N2 C37 C38 110.7(3) . .
N2 C37 C36 106.5(3) . .
C38 C37 C36 110.5(3) . .
N2 C37 H37 109.7 . .
C38 C37 H37 109.7 . .
C36 C37 H37 109.7 . .
C37 C38 C39 112.0(3) . .
C37 C38 H38A 109.2 . .
C39 C38 H38A 109.2 . .
C37 C38 H38B 109.2 . .
C39 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C34 C39 C38 109.5(3) . .
C34 C39 H39A 109.8 . .
C38 C39 H39A 109.8 . .
C34 C39 H39B 109.8 . .
C38 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
N2 C40 C41 106.8(3) . .
N2 C40 H40A 110.4 . .
C41 C40 H40A 110.4 . .
N2 C40 H40B 110.4 . .
C41 C40 H40B 110.4 . .
H40A C40 H40B 108.6 . .
C42 C41 C46 118.0(3) . .
C42 C41 C40 122.5(3) . .
C46 C41 C40 119.4(3) . .
C41 C42 C43 121.4(3) . .
C41 C42 H42 119.3 . .
C43 C42 H42 119.3 . .
C44 C43 C42 119.8(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C45 C44 C43 119.4(4) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 120.3(4) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C41 121.1(4) . .
C45 C46 H46 119.5 . .
C41 C46 H46 119.5 . .
N1 C47 C48 113.8(3) . .
N1 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
N1 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C53 C48 C49 119.4(3) . .
C53 C48 C47 120.0(3) . .
C49 C48 C47 120.5(3) . .
C48 C49 C50 120.1(3) . .
C48 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
C51 C50 C49 120.2(3) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C52 120.0(3) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C53 120.2(4) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C48 C53 C52 120.0(3) . .
C48 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C54 114.4(5) . 3_665
C55 C54 H54A 108.7 . .
C54 C54 H54A 108.7 3_665 .
C55 C54 H54B 108.7 . .
C54 C54 H54B 108.7 3_665 .
H54A C54 H54B 107.6 . .
C54 C55 C56 122.2(7) . .
C54 C55 C56A 106.5(7) . .
C56 C55 C56A 20.8(7) . .
C54 C55 H55A 106.8 . .
C56 C55 H55A 106.8 . .
C56A C55 H55A 101.7 . .
C54 C55 H55B 106.8 . .
C56 C55 H55B 106.8 . .
C56A C55 H55B 127.0 . .
H55A C55 H55B 106.6 . .
C57 C56 C55 108.0(8) . .
C57 C56 H56A 110.1 . .
C55 C56 H56A 110.1 . .
C57 C56 H56B 110.1 . .
C55 C56 H56B 110.1 . .
H56A C56 H56B 108.4 . .
C55 C56A H56C 109.5 . .
C55 C56A H56D 109.5 . .
H56C C56A H56D 109.5 . .
C55 C56A H56E 109.5 . .
H56C C56A H56E 109.5 . .
H56D C56A H56E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C32 1.889(3) .
Ru1 C33 1.890(4) .
Ru1 C3 2.191(3) .
Ru1 C4 2.198(3) .
Ru1 N1 2.223(3) .
Ru1 C2 2.253(3) .
Ru1 C5 2.257(3) .
Ru1 C1 2.426(3) .
O1 C1 1.255(4) .
O2 C32 1.141(4) .
O3 C33 1.143(4) .
N1 C34 1.496(4) .
N1 C47 1.499(4) .
N1 H1 0.88(3) .
N2 C40 1.464(5) .
N2 C37 1.464(4) .
N2 H2 0.90(3) .
C1 C2 1.459(5) .
C1 C5 1.474(4) .
C2 C3 1.451(4) .
C2 C6 1.477(4) .
C3 C4 1.435(4) .
C3 C12 1.484(4) .
C4 C5 1.448(4) .
C4 C19 1.491(4) .
C5 C26 1.478(5) .
C6 C7 1.393(5) .
C6 C11 1.395(5) .
C7 C8 1.387(5) .
C7 H7 0.9500 .
C8 C9 1.373(5) .
C8 H8 0.9500 .
C9 C10 1.378(5) .
C9 H9 0.9500 .
C10 C11 1.386(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C17 1.386(5) .
C12 C13 1.402(5) .
C13 C14 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.390(5) .
C14 H14 0.9500 .
C15 C16 1.391(5) .
C15 C18 1.507(5) .
C16 C17 1.390(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.391(5) .
C19 C24 1.393(5) .
C20 C21 1.381(4) .
C20 H20 0.9500 .
C21 C22 1.393(5) .
C21 H21 0.9500 .
C22 C23 1.393(5) .
C22 C25 1.507(5) .
C23 C24 1.396(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C31 1.392(5) .
C26 C27 1.403(5) .
C27 C28 1.386(5) .
C27 H27 0.9500 .
C28 C29 1.388(6) .
C28 H28 0.9500 .
C29 C30 1.380(6) .
C29 H29 0.9500 .
C30 C31 1.377(5) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C34 C39 1.521(4) .
C34 C35 1.522(4) .
C34 H34 1.0000 .
C35 C36 1.519(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.522(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.519(5) .
C37 H37 1.0000 .
C38 C39 1.530(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.507(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.381(5) .
C41 C46 1.391(5) .
C42 C43 1.389(5) .
C42 H42 0.9500 .
C43 C44 1.383(6) .
C43 H43 0.9500 .
C44 C45 1.380(6) .
C44 H44 0.9500 .
C45 C46 1.381(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.512(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C53 1.389(5) .
C48 C49 1.392(5) .
C49 C50 1.400(5) .
C49 H49 0.9500 .
C50 C51 1.372(5) .
C50 H50 0.9500 .
C51 C52 1.387(5) .
C51 H51 0.9500 .
C52 C53 1.395(5) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.478(6) .
C54 C54 1.509(8) 3_665
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.497(11) .
C55 C56A 1.560(11) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.517(11) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C56A H56C 0.9800 .
C56A H56D 0.9800 .
C56A H56E 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O1 0.88(3) 2.10(3) 2.882(4) 147(3)
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
C32 Ru1 N1 C34 -12.3(3) .
C33 Ru1 N1 C34 -103.5(2) .
C3 Ru1 N1 C34 150.0(2) .
C4 Ru1 N1 C34 96.7(3) .
C2 Ru1 N1 C34 152.1(2) .
C5 Ru1 N1 C34 89.3(2) .
C1 Ru1 N1 C34 119.8(2) .
C32 Ru1 N1 C47 124.7(2) .
C33 Ru1 N1 C47 33.5(2) .
C3 Ru1 N1 C47 -73.0(2) .
C4 Ru1 N1 C47 -126.4(2) .
C2 Ru1 N1 C47 -71.0(2) .
C5 Ru1 N1 C47 -133.7(2) .
C1 Ru1 N1 C47 -103.2(2) .
C32 Ru1 C1 O1 91.1(3) .
C33 Ru1 C1 O1 -88.8(3) .
C3 Ru1 C1 O1 -157.9(3) .
C4 Ru1 C1 O1 158.3(3) .
N1 Ru1 C1 O1 -3.3(3) .
C2 Ru1 C1 O1 -118.5(3) .
C5 Ru1 C1 O1 119.0(4) .
C32 Ru1 C1 C2 -150.41(19) .
C33 Ru1 C1 C2 29.7(3) .
C3 Ru1 C1 C2 -39.41(17) .
C4 Ru1 C1 C2 -83.17(19) .
N1 Ru1 C1 C2 115.28(18) .
C5 Ru1 C1 C2 -122.5(3) .
C32 Ru1 C1 C5 -27.9(2) .
C33 Ru1 C1 C5 152.2(2) .
C3 Ru1 C1 C5 83.05(19) .
C4 Ru1 C1 C5 39.29(17) .
N1 Ru1 C1 C5 -122.26(19) .
C2 Ru1 C1 C5 122.5(3) .
O1 C1 C2 C3 178.5(3) .
C5 C1 C2 C3 9.6(3) .
Ru1 C1 C2 C3 62.5(2) .
O1 C1 C2 C6 -14.3(5) .
C5 C1 C2 C6 176.7(3) .
Ru1 C1 C2 C6 -130.3(3) .
O1 C1 C2 Ru1 116.0(3) .
C5 C1 C2 Ru1 -52.9(2) .
C32 Ru1 C2 C3 -42.2(4) .
C33 Ru1 C2 C3 85.0(2) .
C4 Ru1 C2 C3 -38.22(18) .
N1 Ru1 C2 C3 -177.55(18) .
C5 Ru1 C2 C3 -81.01(19) .
C1 Ru1 C2 C3 -115.4(3) .
C32 Ru1 C2 C1 73.2(4) .
C33 Ru1 C2 C1 -159.55(18) .
C3 Ru1 C2 C1 115.4(3) .
C4 Ru1 C2 C1 77.22(18) .
N1 Ru1 C2 C1 -62.12(18) .
C5 Ru1 C2 C1 34.43(17) .
C32 Ru1 C2 C6 -161.9(3) .
C33 Ru1 C2 C6 -34.6(3) .
C3 Ru1 C2 C6 -119.6(4) .
C4 Ru1 C2 C6 -157.8(3) .
N1 Ru1 C2 C6 62.8(3) .
C5 Ru1 C2 C6 159.4(3) .
C1 Ru1 C2 C6 125.0(3) .
C1 C2 C3 C4 -5.9(3) .
C6 C2 C3 C4 -172.8(3) .
Ru1 C2 C3 C4 63.0(2) .
C1 C2 C3 C12 162.4(3) .
C6 C2 C3 C12 -4.4(5) .
Ru1 C2 C3 C12 -128.6(3) .
C1 C2 C3 Ru1 -69.0(2) .
C6 C2 C3 Ru1 124.2(3) .
C32 Ru1 C3 C4 45.7(2) .
C33 Ru1 C3 C4 140.97(19) .
N1 Ru1 C3 C4 -113.26(19) .
C2 Ru1 C3 C4 -116.5(3) .
C5 Ru1 C3 C4 -37.90(17) .
C1 Ru1 C3 C4 -79.21(18) .
C32 Ru1 C3 C2 162.27(19) .
C33 Ru1 C3 C2 -102.5(2) .
C4 Ru1 C3 C2 116.5(3) .
N1 Ru1 C3 C2 3.3(2) .
C5 Ru1 C3 C2 78.64(19) .
C1 Ru1 C3 C2 37.33(18) .
C32 Ru1 C3 C12 -78.2(3) .
C33 Ru1 C3 C12 17.0(3) .
C4 Ru1 C3 C12 -123.9(4) .
N1 Ru1 C3 C12 122.8(3) .
C2 Ru1 C3 C12 119.5(4) .
C5 Ru1 C3 C12 -161.8(3) .
C1 Ru1 C3 C12 156.9(3) .
C2 C3 C4 C5 -0.3(3) .
C12 C3 C4 C5 -168.0(3) .
Ru1 C3 C4 C5 64.1(2) .
C2 C3 C4 C19 170.2(3) .
C12 C3 C4 C19 2.5(5) .
Ru1 C3 C4 C19 -125.4(3) .
C2 C3 C4 Ru1 -64.4(2) .
C12 C3 C4 Ru1 127.9(3) .
C32 Ru1 C4 C3 -143.40(19) .
C33 Ru1 C4 C3 -50.2(2) .
N1 Ru1 C4 C3 104.9(2) .
C2 Ru1 C4 C3 38.12(17) .
C5 Ru1 C4 C3 116.7(2) .
C1 Ru1 C4 C3 78.99(18) .
C32 Ru1 C4 C5 99.85(19) .
C33 Ru1 C4 C5 -166.90(19) .
C3 Ru1 C4 C5 -116.7(2) .
N1 Ru1 C4 C5 -11.9(2) .
C2 Ru1 C4 C5 -78.63(18) .
C1 Ru1 C4 C5 -37.75(17) .
C32 Ru1 C4 C19 -22.1(3) .
C33 Ru1 C4 C19 71.1(3) .
C3 Ru1 C4 C19 121.3(4) .
N1 Ru1 C4 C19 -133.9(3) .
C2 Ru1 C4 C19 159.4(3) .
C5 Ru1 C4 C19 -122.0(4) .
C1 Ru1 C4 C19 -159.7(3) .
C3 C4 C5 C1 6.3(3) .
C19 C4 C5 C1 -164.3(3) .
Ru1 C4 C5 C1 68.7(2) .
C3 C4 C5 C26 174.2(3) .
C19 C4 C5 C26 3.6(5) .
Ru1 C4 C5 C26 -123.4(3) .
C3 C4 C5 Ru1 -62.4(2) .
C19 C4 C5 Ru1 127.0(3) .
O1 C1 C5 C4 -178.6(3) .
C2 C1 C5 C4 -9.7(3) .
Ru1 C1 C5 C4 -62.7(2) .
O1 C1 C5 C26 12.8(5) .
C2 C1 C5 C26 -178.3(3) .
Ru1 C1 C5 C26 128.7(3) .
O1 C1 C5 Ru1 -116.0(3) .
C2 C1 C5 Ru1 52.9(2) .
C32 Ru1 C5 C4 -85.04(19) .
C33 Ru1 C5 C4 34.7(5) .
C3 Ru1 C5 C4 38.16(17) .
N1 Ru1 C5 C4 171.55(17) .
C2 Ru1 C5 C4 81.15(19) .
C1 Ru1 C5 C4 115.2(3) .
C32 Ru1 C5 C1 159.73(18) .
C33 Ru1 C5 C1 -80.5(4) .
C3 Ru1 C5 C1 -77.08(18) .
C4 Ru1 C5 C1 -115.2(3) .
N1 Ru1 C5 C1 56.31(18) .
C2 Ru1 C5 C1 -34.09(17) .
C32 Ru1 C5 C26 37.0(3) .
C33 Ru1 C5 C26 156.8(4) .
C3 Ru1 C5 C26 160.2(3) .
C4 Ru1 C5 C26 122.1(3) .
N1 Ru1 C5 C26 -66.4(3) .
C2 Ru1 C5 C26 -156.8(3) .
C1 Ru1 C5 C26 -122.7(3) .
C3 C2 C6 C7 130.1(3) .
C1 C2 C6 C7 -34.9(4) .
Ru1 C2 C6 C7 -139.1(3) .
C3 C2 C6 C11 -48.6(5) .
C1 C2 C6 C11 146.5(3) .
Ru1 C2 C6 C11 42.3(4) .
C11 C6 C7 C8 0.4(5) .
C2 C6 C7 C8 -178.3(3) .
C6 C7 C8 C9 -1.0(5) .
C7 C8 C9 C10 0.3(6) .
C8 C9 C10 C11 1.0(5) .
C9 C10 C11 C6 -1.5(5) .
C7 C6 C11 C10 0.9(5) .
C2 C6 C11 C10 179.5(3) .
C4 C3 C12 C17 -74.5(4) .
C2 C3 C12 C17 119.5(4) .
Ru1 C3 C12 C17 23.1(5) .
C4 C3 C12 C13 108.9(4) .
C2 C3 C12 C13 -57.1(4) .
Ru1 C3 C12 C13 -153.5(2) .
C17 C12 C13 C14 -2.0(5) .
C3 C12 C13 C14 174.8(3) .
C12 C13 C14 C15 0.5(5) .
C13 C14 C15 C16 1.2(5) .
C13 C14 C15 C18 -176.5(3) .
C14 C15 C16 C17 -1.4(5) .
C18 C15 C16 C17 176.3(3) .
C13 C12 C17 C16 1.8(5) .
C3 C12 C17 C16 -174.8(3) .
C15 C16 C17 C12 -0.1(5) .
C3 C4 C19 C20 59.6(4) .
C5 C4 C19 C20 -131.5(3) .
Ru1 C4 C19 C20 -34.5(5) .
C3 C4 C19 C24 -119.3(4) .
C5 C4 C19 C24 49.6(4) .
Ru1 C4 C19 C24 146.7(3) .
C24 C19 C20 C21 -0.2(5) .
C4 C19 C20 C21 -179.1(3) .
C19 C20 C21 C22 -0.1(5) .
C20 C21 C22 C23 -0.3(5) .
C20 C21 C22 C25 -177.3(3) .
C21 C22 C23 C24 0.9(5) .
C25 C22 C23 C24 177.9(3) .
C20 C19 C24 C23 0.8(5) .
C4 C19 C24 C23 179.7(3) .
C22 C23 C24 C19 -1.2(5) .
C4 C5 C26 C31 -138.3(3) .
C1 C5 C26 C31 27.9(4) .
Ru1 C5 C26 C31 129.6(3) .
C4 C5 C26 C27 42.5(5) .
C1 C5 C26 C27 -151.2(3) .
Ru1 C5 C26 C27 -49.6(4) .
C31 C26 C27 C28 -2.4(5) .
C5 C26 C27 C28 176.7(3) .
C26 C27 C28 C29 0.3(5) .
C27 C28 C29 C30 2.5(6) .
C28 C29 C30 C31 -3.3(6) .
C29 C30 C31 C26 1.2(6) .
C27 C26 C31 C30 1.7(5) .
C5 C26 C31 C30 -177.5(3) .
C33 Ru1 C32 O2 -115(3) .
C3 Ru1 C32 O2 -16(3) .
C4 Ru1 C32 O2 10(3) .
N1 Ru1 C32 O2 148(3) .
C2 Ru1 C32 O2 14(4) .
C5 Ru1 C32 O2 48(3) .
C1 Ru1 C32 O2 65(3) .
C32 Ru1 C33 O3 88(6) .
C3 Ru1 C33 O3 -36(6) .
C4 Ru1 C33 O3 -8(6) .
N1 Ru1 C33 O3 -170(6) .
C2 Ru1 C33 O3 -75(6) .
C5 Ru1 C33 O3 -33(6) .
C1 Ru1 C33 O3 -92(6) .
C47 N1 C34 C39 -68.3(3) .
Ru1 N1 C34 C39 68.9(3) .
C47 N1 C34 C35 166.5(3) .
Ru1 N1 C34 C35 -56.4(3) .
N1 C34 C35 C36 -175.4(3) .
C39 C34 C35 C36 57.8(3) .
C34 C35 C36 C37 -55.7(4) .
C40 N2 C37 C38 -73.5(4) .
C40 N2 C37 C36 166.2(3) .
C35 C36 C37 N2 174.4(3) .
C35 C36 C37 C38 54.1(4) .
N2 C37 C38 C39 -172.5(3) .
C36 C37 C38 C39 -54.7(4) .
N1 C34 C39 C38 176.9(3) .
C35 C34 C39 C38 -58.2(3) .
C37 C38 C39 C34 57.0(4) .
C37 N2 C40 C41 178.1(3) .
N2 C40 C41 C42 112.0(4) .
N2 C40 C41 C46 -63.8(4) .
C46 C41 C42 C43 1.0(6) .
C40 C41 C42 C43 -174.9(4) .
C41 C42 C43 C44 -0.5(6) .
C42 C43 C44 C45 -1.1(6) .
C43 C44 C45 C46 2.2(6) .
C44 C45 C46 C41 -1.7(6) .
C42 C41 C46 C45 0.1(6) .
C40 C41 C46 C45 176.2(3) .
C34 N1 C47 C48 -52.4(4) .
Ru1 N1 C47 C48 166.6(2) .
N1 C47 C48 C53 -66.8(4) .
N1 C47 C48 C49 111.2(4) .
C53 C48 C49 C50 0.5(5) .
C47 C48 C49 C50 -177.5(3) .
C48 C49 C50 C51 0.2(6) .
C49 C50 C51 C52 -0.7(6) .
C50 C51 C52 C53 0.5(6) .
C49 C48 C53 C52 -0.7(5) .
C47 C48 C53 C52 177.3(3) .
C51 C52 C53 C48 0.2(6) .
C54 C54 C55 C56 -170.3(7) 3_665
C54 C54 C55 C56A 174.6(7) 3_665
C54 C55 C56 C57 -64.6(13) .
C56A C55 C56 C57 -20(3) .
