#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/73/4067327.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_4067327
loop_
_publ_author_name
'Szadkowska, Anna'
'Gstrein, Xaver'
'Burtscher, Daniel'
'Jarzembska, Katarzyna'
'Woźniak, Krzysztof'
'Slugovc, Christian'
'Grela, Karol'
_publ_section_title
;
 Latent Thermo-Switchable Olefin Metathesis Initiators Bearing a
 Pyridyl-Functionalized Chelating Carbene: Influence of the Leaving
 Group’s Rigidity on the Catalyst’s Performance
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              117
_journal_paper_doi               10.1021/om900857w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C35 H35 Cl2 N3 O0.5 Ru'
_chemical_formula_weight         677.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.7896(14)
_cell_length_b                   33.7896(14)
_cell_length_c                   11.2009(6)
_cell_measurement_temperature    100(2)
_cell_volume                     12788.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14675
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5568
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14675
_refine_ls_number_restraints     728
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          1.321
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+16.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                8215
_reflns_number_total             14675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900857w_si_002.cif
_cod_data_source_block           cosbc01
_cod_original_formula_sum        'C35 H35 Cl2 N3 O0.50 Ru'
_cod_database_code               4067327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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 0.924847(9) 0.681717(9) 1.01688(3) 0.02298(8) Uani 1 1 d . . .
Cl1 Cl 0.96712(3) 0.65235(3) 1.15752(9) 0.0296(2) Uani 1 1 d . . .
Cl2 Cl 0.87110(3) 0.71628(3) 0.93664(9) 0.0369(3) Uani 1 1 d . . .
N1 N 0.90953(9) 0.59910(9) 0.9029(3) 0.0289(8) Uani 1 1 d . . .
N2 N 0.86922(9) 0.61456(9) 1.0452(3) 0.0267(8) Uani 1 1 d . . .
N3 N 0.94751(9) 0.73541(9) 1.0840(3) 0.0264(7) Uani 1 1 d D . .
C1 C 0.89987(10) 0.62828(11) 0.9780(3) 0.0242(8) Uani 1 1 d . . .
C2 C 0.88373(13) 0.56409(13) 0.9108(4) 0.0447(12) Uani 1 1 d . . .
H2A H 0.8992 0.5399 0.9276 0.054 Uiso 1 1 calc R . .
H2B H 0.8685 0.5603 0.8362 0.054 Uiso 1 1 calc R . .
C3 C 0.85675(12) 0.57440(12) 1.0144(4) 0.0364(10) Uani 1 1 d . . .
H3A H 0.8286 0.5738 0.9901 0.044 Uiso 1 1 calc R . .
H3B H 0.8607 0.5560 1.0823 0.044 Uiso 1 1 calc R . .
C4 C 0.93487(11) 0.60217(12) 0.8005(4) 0.0319(10) Uani 1 1 d . . .
C5 C 0.97342(12) 0.58719(12) 0.8074(4) 0.0319(10) Uani 1 1 d . . .
C6 C 0.99592(12) 0.58828(14) 0.7040(4) 0.0437(12) Uani 1 1 d . . .
H6 H 1.0219 0.5777 0.7057 0.052 Uiso 1 1 calc R . .
C7 C 0.98173(13) 0.60436(14) 0.5979(4) 0.0449(12) Uani 1 1 d . . .
C8 C 0.94369(13) 0.61922(14) 0.5965(4) 0.0429(11) Uani 1 1 d . . .
H8 H 0.9337 0.6304 0.5247 0.051 Uiso 1 1 calc R . .
C9 C 0.91973(12) 0.61834(13) 0.6964(4) 0.0361(11) Uani 1 1 d . . .
C10 C 0.98973(12) 0.57231(13) 0.9236(4) 0.0420(11) Uani 1 1 d . . .
H10A H 0.9722 0.5519 0.9558 0.063 Uiso 1 1 calc R . .
H10B H 0.9916 0.5943 0.9804 0.063 Uiso 1 1 calc R . .
H10C H 1.0161 0.5611 0.9104 0.063 Uiso 1 1 calc R . .
C11 C 1.00711(15) 0.60617(18) 0.4866(4) 0.0663(16) Uani 1 1 d . . .
H11A H 1.0199 0.5805 0.4738 0.099 Uiso 1 1 calc R . .
H11B H 1.0274 0.6266 0.4963 0.099 Uiso 1 1 calc R . .
H11C H 0.9905 0.6126 0.4176 0.099 Uiso 1 1 calc R . .
C12 C 0.87929(12) 0.63710(15) 0.6947(4) 0.0506(13) Uani 1 1 d . . .
H12A H 0.8733 0.6464 0.6138 0.076 Uiso 1 1 calc R . .
H12B H 0.8788 0.6595 0.7501 0.076 Uiso 1 1 calc R . .
H12C H 0.8594 0.6175 0.7190 0.076 Uiso 1 1 calc R . .
C13 C 0.85023(11) 0.63503(11) 1.1410(3) 0.0249(9) Uani 1 1 d D . .
C14 C 0.81591(11) 0.65677(11) 1.1177(3) 0.0267(9) Uani 1 1 d D . .
C15 C 0.79773(13) 0.67577(12) 1.2134(4) 0.0379(11) Uani 1 1 d . . .
H15 H 0.7747 0.6911 1.1988 0.045 Uiso 1 1 calc R . .
C16 C 0.81189(16) 0.67310(14) 1.3285(4) 0.0471(13) Uani 1 1 d . . .
C17 C 0.84423(16) 0.64925(15) 1.3477(4) 0.0505(14) Uani 1 1 d . . .
H17 H 0.8538 0.6462 1.4270 0.061 Uiso 1 1 calc R . .
C18 C 0.86342(12) 0.62951(13) 1.2570(4) 0.0359(11) Uani 1 1 d . . .
C19 C 0.79718(12) 0.65769(14) 0.9955(4) 0.0423(12) Uani 1 1 d D . .
H19A H 0.7867 0.6842 0.9799 0.063 Uiso 1 1 calc R . .
H19B H 0.7756 0.6383 0.9922 0.063 Uiso 1 1 calc R . .
H19C H 0.8171 0.6511 0.9351 0.063 Uiso 1 1 calc R . .
C20 C 0.79086(19) 0.69349(16) 1.4306(5) 0.084(2) Uani 1 1 d . . .
H20A H 0.8105 0.7052 1.4846 0.125 Uiso 1 1 calc R . .
H20B H 0.7748 0.6741 1.4743 0.125 Uiso 1 1 calc R . .
H20C H 0.7737 0.7144 1.3990 0.125 Uiso 1 1 calc R . .
C21 C 0.89525(14) 0.59966(17) 1.2849(5) 0.0654(17) Uani 1 1 d . . .
H21A H 0.9132 0.5974 1.2166 0.098 Uiso 1 1 calc R . .
H21B H 0.8831 0.5739 1.3009 0.098 Uiso 1 1 calc R . .
H21C H 0.9101 0.6083 1.3553 0.098 Uiso 1 1 calc R . .
C22 C 0.95890(11) 0.68568(11) 0.8925(4) 0.0301(9) Uani 1 1 d D . .
H22 H 0.9512 0.6729 0.8206 0.036 Uiso 1 1 calc R . .
C23 C 0.99674(11) 0.70626(12) 0.8906(4) 0.0296(10) Uani 1 1 d D . .
C24 C 1.02167(12) 0.69697(13) 0.7953(4) 0.0378(11) Uani 1 1 d D . .
H24 H 1.0127 0.6793 0.7350 0.045 Uiso 1 1 calc R . .
C25 C 1.05987(13) 0.71334(14) 0.7873(4) 0.0439(13) Uani 1 1 d . . .
H25 H 1.0766 0.7067 0.7220 0.053 Uiso 1 1 calc R . .
C26 C 1.07276(13) 0.73846(14) 0.8722(5) 0.0466(13) Uani 1 1 d . . .
H26 H 1.0990 0.7485 0.8675 0.056 Uiso 1 1 calc R . .
C27 C 1.04872(12) 0.75002(12) 0.9666(5) 0.0404(12) Uani 1 1 d . . .
C28 C 1.06212(14) 0.77875(13) 1.0511(5) 0.0538(15) Uani 1 1 d . . .
H28 H 1.0886 0.7881 1.0456 0.065 Uiso 1 1 calc R . .
C29 C 1.03892(14) 0.79290(13) 1.1374(5) 0.0538(14) Uani 1 1 d . . .
H29 H 1.0489 0.8121 1.1915 0.065 Uiso 1 1 calc R . .
C30 C 0.99926(12) 0.77933(11) 1.1486(5) 0.0419(12) Uani 1 1 d D . .
C31 C 0.97416(13) 0.79552(12) 1.2343(5) 0.0463(12) Uani 1 1 d . . .
H31 H 0.9835 0.8154 1.2873 0.056 Uiso 1 1 calc R . .
C32 C 0.93585(13) 0.78239(12) 1.2411(4) 0.0404(11) Uani 1 1 d . . .
H32 H 0.9179 0.7936 1.2968 0.049 Uiso 1 1 calc R . .
C33 C 0.92403(12) 0.75253(11) 1.1653(4) 0.0321(10) Uani 1 1 d D . .
H33 H 0.8975 0.7435 1.1710 0.039 Uiso 1 1 calc R . .
C34 C 0.98532(11) 0.74938(11) 1.0717(4) 0.0294(10) Uani 1 1 d D . .
C35 C 1.00989(11) 0.73408(11) 0.9779(4) 0.0316(10) Uani 1 1 d . . .
Ru2 Ru 0.827180(9) 0.424937(10) 0.91030(3) 0.02739(9) Uani 1 1 d . . .
Cl3 Cl 0.86155(3) 0.46826(3) 1.03873(10) 0.0403(3) Uani 1 1 d . B .
Cl4 Cl 0.78738(3) 0.37244(3) 0.84610(10) 0.0367(3) Uani 1 1 d . B .
N41 N 0.90767(9) 0.40210(9) 0.7948(3) 0.0257(7) Uani 1 1 d . . .
N42 N 0.88937(9) 0.36371(9) 0.9385(3) 0.0257(7) Uani 1 1 d . . .
C41 C 0.87810(10) 0.39517(10) 0.8718(3) 0.0215(8) Uani 1 1 d . A .
C42 C 0.94005(12) 0.37336(12) 0.8019(4) 0.0348(10) Uani 1 1 d . A .
H42A H 0.9659 0.3868 0.8113 0.042 Uiso 1 1 calc R . .
H42B H 0.9409 0.3564 0.7299 0.042 Uiso 1 1 calc R . .
C43 C 0.92966(11) 0.34951(12) 0.9119(4) 0.0335(10) Uani 1 1 d . A .
H43A H 0.9299 0.3208 0.8950 0.040 Uiso 1 1 calc R . .
H43B H 0.9481 0.3552 0.9785 0.040 Uiso 1 1 calc R . .
C44 C 0.90856(12) 0.42871(12) 0.6955(4) 0.0318(10) Uani 1 1 d . B .
C45 C 0.89039(14) 0.41732(14) 0.5892(4) 0.0467(12) Uani 1 1 d . . .
C46 C 0.8940(2) 0.4421(2) 0.4915(5) 0.080(2) Uani 1 1 d . B .
H46 H 0.8821 0.4346 0.4180 0.096 Uiso 1 1 calc R . .
C47 C 0.9143(2) 0.4771(2) 0.4979(6) 0.092(2) Uani 1 1 d . . .
C48 C 0.93248(18) 0.48739(16) 0.6033(5) 0.0694(17) Uani 1 1 d . B .
H48 H 0.9472 0.5113 0.6071 0.083 Uiso 1 1 calc R . .
C49 C 0.92987(13) 0.46363(13) 0.7052(4) 0.0382(11) Uani 1 1 d . . .
C50 C 0.86719(15) 0.37947(15) 0.5818(5) 0.0614(15) Uani 1 1 d . B .
H50A H 0.8552 0.3772 0.5025 0.092 Uiso 1 1 calc R . .
H50B H 0.8463 0.3796 0.6427 0.092 Uiso 1 1 calc R . .
H50C H 0.8849 0.3570 0.5955 0.092 Uiso 1 1 calc R . .
C51 C 0.9194(3) 0.5037(2) 0.3876(7) 0.157(4) Uani 1 1 d U B .
H51A H 0.9199 0.4873 0.3155 0.235 Uiso 1 1 calc R . .
H51B H 0.9443 0.5185 0.3941 0.235 Uiso 1 1 calc R . .
H51C H 0.8972 0.5223 0.3829 0.235 Uiso 1 1 calc R . .
C52 C 0.95044(13) 0.47439(13) 0.8191(4) 0.0462(12) Uani 1 1 d . B .
H52A H 0.9595 0.5019 0.8149 0.069 Uiso 1 1 calc R . .
H52B H 0.9733 0.4569 0.8309 0.069 Uiso 1 1 calc R . .
H52C H 0.9321 0.4714 0.8862 0.069 Uiso 1 1 calc R . .
C53A C 0.8678(6) 0.3485(5) 1.0381(12) 0.026(3) Uani 0.530(9) 1 d PDU A 1
C54A C 0.8448(3) 0.3148(3) 1.0198(10) 0.027(2) Uani 0.530(9) 1 d PDU A 1
C55A C 0.8245(3) 0.2977(4) 1.1137(10) 0.039(3) Uani 0.530(9) 1 d PDU A 1
H55A H 0.8089 0.2747 1.1015 0.047 Uiso 0.530(9) 1 calc PR A 1
C56A C 0.8273(4) 0.3148(4) 1.2263(11) 0.043(4) Uani 0.530(9) 1 d PDU A 1
C57A C 0.8524(3) 0.3471(3) 1.2443(8) 0.044(3) Uani 0.530(9) 1 d PDU A 1
H57A H 0.8550 0.3578 1.3223 0.053 Uiso 0.530(9) 1 calc PR A 1
C58A C 0.8734(3) 0.3639(4) 1.1514(9) 0.031(3) Uani 0.530(9) 1 d PDU A 1
C59A C 0.8434(4) 0.2943(3) 0.9002(11) 0.039(3) Uani 0.530(9) 1 d PDU A 1
H59A H 0.8462 0.3139 0.8364 0.059 Uiso 0.530(9) 1 calc PR A 1
H59B H 0.8181 0.2805 0.8915 0.059 Uiso 0.530(9) 1 calc PR A 1
H59C H 0.8651 0.2751 0.8952 0.059 Uiso 0.530(9) 1 calc PR A 1
C60A C 0.8070(3) 0.2971(3) 1.3369(10) 0.067(4) Uani 0.530(9) 1 d PDU A 1
H60A H 0.7880 0.2768 1.3118 0.101 Uiso 0.530(9) 1 calc PR A 1
H60B H 0.7930 0.3181 1.3802 0.101 Uiso 0.530(9) 1 calc PR A 1
H60C H 0.8269 0.2852 1.3892 0.101 Uiso 0.530(9) 1 calc PR A 1
C61A C 0.9037(3) 0.3956(3) 1.1748(11) 0.052(3) Uani 0.530(9) 1 d PDU A 1
H61A H 0.9074 0.4116 1.1026 0.078 Uiso 0.530(9) 1 calc PR A 1
H61B H 0.9290 0.3832 1.1967 0.078 Uiso 0.530(9) 1 calc PR A 1
H61C H 0.8947 0.4125 1.2403 0.078 Uiso 0.530(9) 1 calc PR A 1
C53B C 0.8650(7) 0.3395(5) 1.0169(13) 0.024(4) Uani 0.470(9) 1 d PDU A 2
C54B C 0.8444(4) 0.3072(4) 0.9707(11) 0.026(3) Uani 0.470(9) 1 d PDU A 2
C55B C 0.8198(3) 0.2863(3) 1.0451(11) 0.042(3) Uani 0.470(9) 1 d PDU A 2
H55B H 0.8046 0.2649 1.0143 0.050 Uiso 0.470(9) 1 calc PR A 2
C56B C 0.8170(4) 0.2963(4) 1.1660(11) 0.037(3) Uani 0.470(9) 1 d PDU A 2
C57B C 0.8389(4) 0.3267(4) 1.2145(12) 0.036(4) Uani 0.470(9) 1 d PDU A 2
H57B H 0.8372 0.3328 1.2971 0.043 Uiso 0.470(9) 1 calc PR A 2
C58B C 0.8636(4) 0.3483(3) 1.1385(11) 0.031(3) Uani 0.470(9) 1 d PDU A 2
C59B C 0.8491(4) 0.2960(4) 0.8402(11) 0.039(3) Uani 0.470(9) 1 d PDU A 2
H59D H 0.8508 0.3201 0.7916 0.059 Uiso 0.470(9) 1 calc PR A 2
H59E H 0.8262 0.2803 0.8147 0.059 Uiso 0.470(9) 1 calc PR A 2
H59F H 0.8733 0.2804 0.8300 0.059 Uiso 0.470(9) 1 calc PR A 2
C60B C 0.7897(3) 0.2725(4) 1.2472(12) 0.063(4) Uani 0.470(9) 1 d PDU A 2
H60D H 0.7759 0.2523 1.2001 0.095 Uiso 0.470(9) 1 calc PR A 2
H60E H 0.7702 0.2903 1.2837 0.095 Uiso 0.470(9) 1 calc PR A 2
H60F H 0.8053 0.2597 1.3099 0.095 Uiso 0.470(9) 1 calc PR A 2
C61B C 0.8900(4) 0.3798(4) 1.1912(11) 0.038(3) Uani 0.470(9) 1 d PDU A 2
H61D H 0.8983 0.3717 1.2714 0.057 Uiso 0.470(9) 1 calc PR A 2
H61E H 0.8755 0.4048 1.1958 0.057 Uiso 0.470(9) 1 calc PR A 2
H61F H 0.9134 0.3832 1.1405 0.057 Uiso 0.470(9) 1 calc PR A 2
N43A N 0.7764(5) 0.4579(4) 0.9597(11) 0.030(3) Uani 0.508(10) 1 d PDU B 3
C62A C 0.8271(6) 0.4565(4) 0.7663(15) 0.015(3) Uani 0.508(10) 1 d PDU B 3
H62A H 0.8392 0.4448 0.6985 0.018 Uiso 0.508(10) 1 calc PR B 3
C63A C 0.8108(3) 0.4959(3) 0.7484(9) 0.016(2) Uani 0.508(10) 1 d PDU B 3
C64A C 0.8254(3) 0.5158(3) 0.6498(9) 0.026(2) Uani 0.508(10) 1 d PDU B 3
H64A H 0.8437 0.5028 0.5987 0.031 Uiso 0.508(10) 1 calc PR B 3
C65A C 0.8139(3) 0.5542(3) 0.6241(10) 0.038(3) Uani 0.508(10) 1 d PDU B 3
H65A H 0.8243 0.5679 0.5571 0.046 Uiso 0.508(10) 1 calc PR B 3
C66A C 0.7864(4) 0.5719(3) 0.7000(11) 0.034(3) Uani 0.508(10) 1 d PDU B 3
H66A H 0.7781 0.5981 0.6829 0.041 Uiso 0.508(10) 1 calc PR B 3
C67A C 0.7706(3) 0.5531(3) 0.7993(11) 0.031(3) Uani 0.508(10) 1 d PDU B 3
C68A C 0.7415(3) 0.5715(3) 0.8689(10) 0.047(3) Uani 0.508(10) 1 d PDU B 3
H68A H 0.7335 0.5977 0.8491 0.056 Uiso 0.508(10) 1 calc PR B 3
C69A C 0.7238(5) 0.5528(4) 0.9670(14) 0.036(4) Uani 0.508(10) 1 d PDU B 3
H69A H 0.7048 0.5661 1.0149 0.043 Uiso 0.508(10) 1 calc PR B 3
C70A C 0.7349(3) 0.5141(3) 0.9917(9) 0.037(3) Uani 0.508(10) 1 d PDU B 3
C71A C 0.7166(4) 0.4940(4) 1.0853(12) 0.049(4) Uani 0.508(10) 1 d PDU B 3
H71A H 0.6974 0.5072 1.1325 0.059 Uiso 0.508(10) 1 calc PR B 3
C72A C 0.7261(3) 0.4555(4) 1.1098(11) 0.049(3) Uani 0.508(10) 1 d PDU B 3
H72A H 0.7121 0.4408 1.1685 0.059 Uiso 0.508(10) 1 calc PR B 3
C73A C 0.7573(4) 0.4387(4) 1.0444(12) 0.038(3) Uani 0.508(10) 1 d PDU B 3
H73A H 0.7650 0.4123 1.0621 0.045 Uiso 0.508(10) 1 calc PR B 3
C74A C 0.7655(3) 0.4952(3) 0.9255(10) 0.022(3) Uani 0.508(10) 1 d PDU B 3
C75A C 0.7831(3) 0.5142(3) 0.8257(10) 0.022(2) Uani 0.508(10) 1 d PDU B 3
N43B N 0.7752(4) 0.4479(3) 0.9914(12) 0.024(3) Uani 0.492(10) 1 d PDU B 4
C62B C 0.8221(7) 0.4562(5) 0.7968(16) 0.032(5) Uani 0.492(10) 1 d PDU B 4
H62B H 0.8339 0.4478 0.7241 0.038 Uiso 0.492(10) 1 calc PR B 4
C63B C 0.8024(4) 0.4945(4) 0.7918(10) 0.021(3) Uani 0.492(10) 1 d PDU B 4
C64B C 0.8109(3) 0.5181(3) 0.6929(10) 0.027(3) Uani 0.492(10) 1 d PDU B 4
H64B H 0.8280 0.5078 0.6332 0.033 Uiso 0.492(10) 1 calc PR B 4
C65B C 0.7953(4) 0.5564(3) 0.6773(11) 0.034(3) Uani 0.492(10) 1 d PDU B 4
H65B H 0.8019 0.5722 0.6099 0.041 Uiso 0.492(10) 1 calc PR B 4
C66B C 0.7699(4) 0.5700(3) 0.7649(11) 0.035(3) Uani 0.492(10) 1 d PDU B 4
H66B H 0.7592 0.5958 0.7576 0.042 Uiso 0.492(10) 1 calc PR B 4
C67B C 0.7594(3) 0.5471(3) 0.8636(10) 0.033(3) Uani 0.492(10) 1 d PDU B 4
C68B C 0.7308(4) 0.5628(4) 0.9406(14) 0.028(3) Uani 0.492(10) 1 d PDU B 4
H68B H 0.7202 0.5884 0.9271 0.033 Uiso 0.492(10) 1 calc PR B 4
C69B C 0.7180(3) 0.5398(3) 1.0393(11) 0.039(3) Uani 0.492(10) 1 d PDU B 4
H69B H 0.7003 0.5507 1.0965 0.047 Uiso 0.492(10) 1 calc PR B 4
C70B C 0.7316(3) 0.5011(3) 1.0512(12) 0.033(3) Uani 0.492(10) 1 d PDU B 4
C71B C 0.7170(3) 0.4767(3) 1.1428(11) 0.038(3) Uani 0.492(10) 1 d PDU B 4
H71B H 0.6978 0.4869 1.1963 0.046 Uiso 0.492(10) 1 calc PR B 4
C72B C 0.7299(3) 0.4379(3) 1.1574(11) 0.041(3) Uani 0.492(10) 1 d PDU B 4
H72B H 0.7198 0.4210 1.2181 0.050 Uiso 0.492(10) 1 calc PR B 4
C73B C 0.7588(4) 0.4253(4) 1.0766(12) 0.033(3) Uani 0.492(10) 1 d PDU B 4
H73B H 0.7676 0.3987 1.0825 0.039 Uiso 0.492(10) 1 calc PR B 4
C74B C 0.7608(3) 0.4852(3) 0.9740(10) 0.021(2) Uani 0.492(10) 1 d PDU B 4
C75B C 0.7755(3) 0.5084(3) 0.8778(11) 0.019(3) Uani 0.492(10) 1 d PDU B 4
O2S O 0.7379(7) 0.7116(3) 0.7528(8) 0.065(2) Uani 0.50 1 d PU . .
O1S O 0.7693(7) 0.7133(4) 0.7472(8) 0.072(3) Uani 0.50 1 d PU . .
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'
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'
O O 0.0106 0.0060 '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
C22 Ru1 C1 99.45(17) .
C22 Ru1 N3 88.84(16) .
C1 Ru1 N3 171.18(14) .
C22 Ru1 Cl2 99.26(12) .
C1 Ru1 Cl2 92.22(10) .
N3 Ru1 Cl2 89.40(8) .
C22 Ru1 Cl1 99.25(12) .
C1 Ru1 Cl1 91.19(11) .
N3 Ru1 Cl1 84.46(8) .
Cl2 Ru1 Cl1 160.36(4) .
C1 N1 C4 126.6(3) .
C1 N1 C2 114.2(3) .
C4 N1 C2 117.3(3) .
C1 N2 C13 126.3(3) .
C1 N2 C3 113.9(3) .
C13 N2 C3 119.8(3) .
C33 N3 C34 118.2(3) .
C33 N3 Ru1 113.5(3) .
C34 N3 Ru1 126.9(3) .
N1 C1 N2 106.4(3) .
N1 C1 Ru1 133.3(3) .
N2 C1 Ru1 119.9(3) .
N1 C2 C3 102.5(3) .
N2 C3 C2 102.7(3) .
C9 C4 C5 122.2(4) .
C9 C4 N1 118.7(3) .
C5 C4 N1 119.0(4) .
C6 C5 C4 117.1(4) .
C6 C5 C10 122.2(4) .
C4 C5 C10 120.7(4) .
C5 C6 C7 122.3(4) .
C8 C7 C6 118.2(4) .
C8 C7 C11 120.2(4) .
C6 C7 C11 121.6(4) .
C7 C8 C9 121.9(4) .
C8 C9 C4 118.3(4) .
C8 C9 C12 120.8(4) .
C4 C9 C12 120.8(4) .
C18 C13 C14 120.8(4) .
C18 C13 N2 119.6(4) .
C14 C13 N2 119.2(3) .
C15 C14 C13 117.7(4) .
C15 C14 C19 120.3(4) .
C13 C14 C19 121.9(3) .
C16 C15 C14 122.5(4) .
C17 C16 C15 117.5(4) .
C17 C16 C20 121.4(5) .
C15 C16 C20 121.0(5) .
C16 C17 C18 122.8(4) .
C17 C18 C13 118.4(4) .
C17 C18 C21 120.5(4) .
C13 C18 C21 120.9(4) .
C23 C22 Ru1 127.2(3) .
C24 C23 C35 119.0(4) .
C24 C23 C22 115.7(4) .
C35 C23 C22 125.3(4) .
C23 C24 C25 121.0(5) .
C26 C25 C24 119.9(4) .
C25 C26 C27 121.7(4) .
C26 C27 C35 120.0(5) .
C26 C27 C28 120.6(4) .
C35 C27 C28 119.4(4) .
C29 C28 C27 122.5(4) .
C28 C29 C30 120.2(5) .
C31 C30 C34 120.0(4) .
C31 C30 C29 120.5(4) .
C34 C30 C29 119.5(4) .
C32 C31 C30 119.1(4) .
C31 C32 C33 118.4(4) .
N3 C33 C32 124.3(4) .
N3 C34 C30 119.8(4) .
N3 C34 C35 119.3(4) .
C30 C34 C35 120.8(4) .
C27 C35 C23 118.4(4) .
C27 C35 C34 117.5(4) .
C23 C35 C34 124.0(3) .
C62B Ru2 C62A 8.4(9) .
C62B Ru2 C41 103.8(6) .
C62A Ru2 C41 95.6(5) .
C62B Ru2 N43A 77.5(7) .
C62A Ru2 N43A 85.8(6) .
C41 Ru2 N43A 176.1(4) .
C62B Ru2 N43B 90.6(7) .
C62A Ru2 N43B 98.8(6) .
C41 Ru2 N43B 165.5(4) .
N43A Ru2 N43B 13.3(4) .
C62B Ru2 Cl4 100.8(8) .
C62A Ru2 Cl4 99.3(6) .
C41 Ru2 Cl4 92.64(10) .
N43A Ru2 Cl4 90.7(4) .
N43B Ru2 Cl4 86.2(4) .
C62B Ru2 Cl3 97.1(8) .
C62A Ru2 Cl3 99.6(6) .
C41 Ru2 Cl3 91.14(10) .
N43A Ru2 Cl3 85.0(4) .
N43B Ru2 Cl3 85.4(4) .
Cl4 Ru2 Cl3 160.28(4) .
C41 N41 C44 128.7(3) .
C41 N41 C42 113.9(3) .
C44 N41 C42 116.3(3) .
C41 N42 C53A 124.7(9) .
C41 N42 C53B 127.9(10) .
C53A N42 C53B 15.7(7) .
C41 N42 C43 113.8(3) .
C53A N42 C43 120.8(10) .
C53B N42 C43 117.5(10) .
N41 C41 N42 106.4(3) .
N41 C41 Ru2 132.8(3) .
N42 C41 Ru2 120.5(3) .
N41 C42 C43 102.9(3) .
N42 C43 C42 101.8(3) .
C49 C44 C45 122.1(4) .
C49 C44 N41 119.0(4) .
C45 C44 N41 118.8(4) .
C46 C45 C44 118.0(5) .
C46 C45 C50 121.1(5) .
C44 C45 C50 120.8(4) .
C47 C46 C45 121.7(5) .
C46 C47 C48 119.1(5) .
C46 C47 C51 121.2(7) .
C48 C47 C51 119.6(7) .
C47 C48 C49 121.9(5) .
C44 C49 C48 117.2(5) .
C44 C49 C52 121.0(4) .
C48 C49 C52 121.8(5) .
C58A C53A C54A 121.3(12) .
C58A C53A N42 120.6(10) .
C54A C53A N42 117.6(10) .
C55A C54A C53A 120.4(11) .
C55A C54A C59A 117.9(10) .
C53A C54A C59A 121.5(10) .
C54A C55A C56A 118.9(10) .
C55A C56A C57A 119.8(10) .
C55A C56A C60A 122.7(10) .
C57A C56A C60A 117.3(10) .
C58A C57A C56A 121.6(10) .
C57A C58A C53A 117.7(11) .
C57A C58A C61A 120.7(10) .
C53A C58A C61A 121.4(10) .
C58B C53B C54B 120.9(13) .
C58B C53B N42 119.3(11) .
C54B C53B N42 119.8(10) .
C55B C54B C53B 118.8(12) .
C55B C54B C59B 121.1(11) .
C53B C54B C59B 120.1(10) .
C54B C55B C56B 120.1(10) .
C57B C56B C55B 121.8(10) .
C57B C56B C60B 118.9(11) .
C55B C56B C60B 119.3(10) .
C56B C57B C58B 118.0(11) .
C53B C58B C57B 120.2(12) .
C53B C58B C61B 120.8(11) .
C57B C58B C61B 118.9(11) .
C73A N43A C74A 121.5(12) .
C73A N43A Ru2 109.1(8) .
C74A N43A Ru2 128.9(9) .
C63A C62A Ru2 128.4(11) .
C64A C63A C75A 120.7(9) .
C64A C63A C62A 114.8(10) .
C75A C63A C62A 124.5(11) .
C63A C64A C65A 121.4(9) .
C64A C65A C66A 117.5(9) .
C67A C66A C65A 123.2(9) .
C66A C67A C68A 120.8(10) .
C66A C67A C75A 118.6(9) .
C68A C67A C75A 120.5(11) .
C69A C68A C67A 122.3(12) .
C70A C69A C68A 117.8(12) .
C69A C70A C71A 119.2(10) .
C69A C70A C74A 121.0(10) .
C71A C70A C74A 119.8(10) .
C72A C71A C70A 120.7(11) .
C71A C72A C73A 117.1(11) .
N43A C73A C72A 123.1(12) .
N43A C74A C75A 121.7(9) .
N43A C74A C70A 117.5(10) .
C75A C74A C70A 120.8(10) .
C67A C75A C63A 118.5(9) .
C67A C75A C74A 117.4(10) .
C63A C75A C74A 124.0(9) .
C73B N43B C74B 118.7(10) .
C73B N43B Ru2 115.9(8) .
C74B N43B Ru2 124.8(8) .
C63B C62B Ru2 129.8(12) .
C64B C63B C75B 119.1(10) .
C64B C63B C62B 116.4(11) .
C75B C63B C62B 124.6(10) .
C63B C64B C65B 123.2(10) .
C66B C65B C64B 116.7(10) .
C65B C66B C67B 122.5(10) .
C66B C67B C68B 117.0(9) .
C66B C67B C75B 120.0(10) .
C68B C67B C75B 122.9(10) .
C67B C68B C69B 119.0(11) .
C70B C69B C68B 119.1(11) .
C69B C70B C71B 120.3(10) .
C69B C70B C74B 121.9(10) .
C71B C70B C74B 117.7(9) .
C72B C71B C70B 122.0(9) .
C71B C72B C73B 115.4(10) .
N43B C73B C72B 125.2(11) .
N43B C74B C70B 120.8(9) .
N43B C74B C75B 119.6(9) .
C70B C74B C75B 119.6(9) .
C63B C75B C67B 118.6(10) .
C63B C75B C74B 124.0(8) .
C67B C75B C74B 117.2(9) .
O1S O2S O1S 138.8(16) 7_577
O2S O1S O2S 131.0(16) 8_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C22 1.812(4) .
Ru1 C1 2.040(4) .
Ru1 N3 2.108(3) .
Ru1 Cl2 2.3388(10) .
Ru1 Cl1 2.3466(10) .
N1 C1 1.337(5) .
N1 C4 1.435(5) .
N1 C2 1.472(5) .
N2 C1 1.362(5) .
N2 C13 1.428(5) .
N2 C3 1.462(5) .
N3 C33 1.339(5) .
N3 C34 1.369(5) .
C2 C3 1.517(5) .
C4 C9 1.386(6) .
C4 C5 1.400(5) .
C5 C6 1.385(6) .
C5 C10 1.500(6) .
C6 C7 1.392(6) .
C7 C8 1.380(6) .
C7 C11 1.515(6) .
C8 C9 1.382(6) .
C9 C12 1.507(5) .
C13 C18 1.387(5) .
C13 C14 1.397(5) .
C14 C15 1.393(5) .
C14 C19 1.508(5) .
C15 C16 1.378(6) .
C16 C17 1.375(7) .
C16 C20 1.513(6) .
C17 C18 1.378(6) .
C18 C21 1.507(6) .
C22 C23 1.456(5) .
C23 C24 1.395(5) .
C23 C35 1.427(6) .
C24 C25 1.407(6) .
C25 C26 1.348(7) .
C26 C27 1.389(6) .
C27 C35 1.424(5) .
C27 C28 1.429(7) .
C28 C29 1.333(7) .
C29 C30 1.422(6) .
C30 C31 1.393(6) .
C30 C34 1.410(5) .
C31 C32 1.371(6) .
C32 C33 1.378(6) .
C34 C35 1.435(6) .
Ru2 C62B 1.661(16) .
Ru2 C62A 1.935(16) .
Ru2 C41 2.039(4) .
Ru2 N43A 2.118(14) .
Ru2 N43B 2.124(12) .
Ru2 Cl4 2.3393(10) .
Ru2 Cl3 2.3581(10) .
N41 C41 1.340(5) .
N41 C44 1.431(5) .
N41 C42 1.465(4) .
N42 C41 1.354(4) .
N42 C53A 1.429(16) .
N42 C53B 1.456(17) .
N42 C43 1.474(4) .
C42 C43 1.514(5) .
C44 C49 1.387(6) .
C44 C45 1.393(6) .
C45 C46 1.384(7) .
C45 C50 1.502(6) .
C46 C47 1.372(9) .
C47 C48 1.375(8) .
C47 C51 1.537(8) .
C48 C49 1.398(6) .
C49 C52 1.498(6) .
C53A C58A 1.385(11) .
C53A C54A 1.393(11) .
C54A C55A 1.382(11) .
C54A C59A 1.508(10) .
C55A C56A 1.390(11) .
C56A C57A 1.397(11) .
C56A C60A 1.537(11) .
C57A C58A 1.382(10) .
C58A C61A 1.505(10) .
C53B C58B 1.394(12) .
C53B C54B 1.393(12) .
C54B C55B 1.375(11) .
C54B C59B 1.519(11) .
C55B C56B 1.400(11) .
C56B C57B 1.377(11) .
C56B C60B 1.526(11) .
C57B C58B 1.398(11) .
C58B C61B 1.508(11) .
N43A C73A 1.318(11) .
N43A C74A 1.370(11) .
C62A C63A 1.453(11) .
C63A C64A 1.384(10) .
C63A C75A 1.416(10) .
C64A C65A 1.385(10) .
C65A C66A 1.394(10) .
C66A C67A 1.388(11) .
C67A C68A 1.402(10) .
C67A C75A 1.410(11) .
C68A C69A 1.402(11) .
C69A C70A 1.389(11) .
C70A C71A 1.392(11) .
C70A C74A 1.422(10) .
C71A C72A 1.368(12) .
C72A C73A 1.403(11) .
C74A C75A 1.420(10) .
N43B C73B 1.341(11) .
N43B C74B 1.364(11) .
C62B C63B 1.458(12) .
C63B C64B 1.395(10) .
C63B C75B 1.405(10) .
C64B C65B 1.408(11) .
C65B C66B 1.382(11) .
C66B C67B 1.396(10) .
C67B C68B 1.399(11) .
C67B C75B 1.423(10) .
C68B C69B 1.418(11) .
C69B C70B 1.394(10) .
C70B C71B 1.408(11) .
C70B C74B 1.418(11) .
C71B C72B 1.391(11) .
C72B C73B 1.398(10) .
C74B C75B 1.423(10) .
O2S O1S 1.052(9) 7_577
O2S O1S 1.065(9) .
O1S O2S 1.052(9) 8_757
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
C22 Ru1 N3 C33 162.7(3) . .
C1 Ru1 N3 C33 -37.2(10) . .
Cl2 Ru1 N3 C33 63.4(3) . .
Cl1 Ru1 N3 C33 -97.9(3) . .
C22 Ru1 N3 C34 -31.3(3) . .
C1 Ru1 N3 C34 128.8(8) . .
Cl2 Ru1 N3 C34 -130.5(3) . .
Cl1 Ru1 N3 C34 68.2(3) . .
C4 N1 C1 N2 167.4(3) . .
C2 N1 C1 N2 3.5(5) . .
C4 N1 C1 Ru1 -20.1(6) . .
C2 N1 C1 Ru1 176.0(3) . .
C13 N2 C1 N1 177.2(3) . .
C3 N2 C1 N1 -0.8(4) . .
C13 N2 C1 Ru1 3.5(5) . .
C3 N2 C1 Ru1 -174.5(3) . .
C22 Ru1 C1 N1 13.7(4) . .
N3 Ru1 C1 N1 -146.1(7) . .
Cl2 Ru1 C1 N1 113.5(4) . .
Cl1 Ru1 C1 N1 -85.9(4) . .
C22 Ru1 C1 N2 -174.6(3) . .
N3 Ru1 C1 N2 25.6(10) . .
Cl2 Ru1 C1 N2 -74.8(3) . .
Cl1 Ru1 C1 N2 85.9(3) . .
C1 N1 C2 C3 -4.6(5) . .
C4 N1 C2 C3 -170.1(3) . .
C1 N2 C3 C2 -2.0(5) . .
C13 N2 C3 C2 179.9(3) . .
N1 C2 C3 N2 3.6(4) . .
C1 N1 C4 C9 -78.7(5) . .
C2 N1 C4 C9 84.7(5) . .
C1 N1 C4 C5 104.0(5) . .
C2 N1 C4 C5 -92.5(5) . .
C9 C4 C5 C6 -1.5(6) . .
N1 C4 C5 C6 175.6(4) . .
C9 C4 C5 C10 176.0(4) . .
N1 C4 C5 C10 -6.9(6) . .
C4 C5 C6 C7 1.6(7) . .
C10 C5 C6 C7 -175.8(4) . .
C5 C6 C7 C8 -0.8(7) . .
C5 C6 C7 C11 178.5(4) . .
C6 C7 C8 C9 -0.3(7) . .
C11 C7 C8 C9 -179.6(4) . .
C7 C8 C9 C4 0.4(7) . .
C7 C8 C9 C12 176.0(4) . .
C5 C4 C9 C8 0.6(6) . .
N1 C4 C9 C8 -176.6(4) . .
C5 C4 C9 C12 -175.1(4) . .
N1 C4 C9 C12 7.7(6) . .
C1 N2 C13 C18 -92.2(5) . .
C3 N2 C13 C18 85.7(5) . .
C1 N2 C13 C14 94.9(5) . .
C3 N2 C13 C14 -87.2(5) . .
C18 C13 C14 C15 6.0(6) . .
N2 C13 C14 C15 178.8(3) . .
C18 C13 C14 C19 -169.8(4) . .
N2 C13 C14 C19 3.0(5) . .
C13 C14 C15 C16 -1.3(6) . .
C19 C14 C15 C16 174.6(4) . .
C14 C15 C16 C17 -2.8(6) . .
C14 C15 C16 C20 -178.8(4) . .
C15 C16 C17 C18 2.4(7) . .
C20 C16 C17 C18 178.4(4) . .
C16 C17 C18 C13 2.1(7) . .
C16 C17 C18 C21 -171.9(4) . .
C14 C13 C18 C17 -6.5(6) . .
N2 C13 C18 C17 -179.2(4) . .
C14 C13 C18 C21 167.6(4) . .
N2 C13 C18 C21 -5.2(6) . .
C1 Ru1 C22 C23 -150.5(3) . .
N3 Ru1 C22 C23 26.5(3) . .
Cl2 Ru1 C22 C23 115.7(3) . .
Cl1 Ru1 C22 C23 -57.7(3) . .
Ru1 C22 C23 C24 164.8(3) . .
Ru1 C22 C23 C35 -14.3(5) . .
C35 C23 C24 C25 2.6(5) . .
C22 C23 C24 C25 -176.5(3) . .
C23 C24 C25 C26 -0.2(6) . .
C24 C25 C26 C27 -2.4(6) . .
C25 C26 C27 C35 2.4(6) . .
C25 C26 C27 C28 -175.7(4) . .
C26 C27 C28 C29 174.7(4) . .
C35 C27 C28 C29 -3.5(7) . .
C27 C28 C29 C30 0.4(7) . .
C28 C29 C30 C31 -176.5(5) . .
C28 C29 C30 C34 3.2(7) . .
C34 C30 C31 C32 -1.0(7) . .
C29 C30 C31 C32 178.6(4) . .
C30 C31 C32 C33 2.3(7) . .
C34 N3 C33 C32 -2.7(6) . .
Ru1 N3 C33 C32 164.7(3) . .
C31 C32 C33 N3 -0.4(7) . .
C33 N3 C34 C30 3.9(5) . .
Ru1 N3 C34 C30 -161.6(3) . .
C33 N3 C34 C35 -174.3(3) . .
Ru1 N3 C34 C35 20.2(5) . .
C31 C30 C34 N3 -2.1(6) . .
C29 C30 C34 N3 178.2(4) . .
C31 C30 C34 C35 176.0(4) . .
C29 C30 C34 C35 -3.6(6) . .
C26 C27 C35 C23 0.1(6) . .
C28 C27 C35 C23 178.3(4) . .
C26 C27 C35 C34 -175.3(4) . .
C28 C27 C35 C34 2.9(5) . .
C24 C23 C35 C27 -2.5(5) . .
C22 C23 C35 C27 176.5(3) . .
C24 C23 C35 C34 172.5(3) . .
C22 C23 C35 C34 -8.4(6) . .
N3 C34 C35 C27 178.7(3) . .
C30 C34 C35 C27 0.6(5) . .
N3 C34 C35 C23 3.6(6) . .
C30 C34 C35 C23 -174.5(4) . .
C44 N41 C41 N42 171.3(4) . .
C42 N41 C41 N42 3.5(4) . .
C44 N41 C41 Ru2 -15.3(6) . .
C42 N41 C41 Ru2 176.8(3) . .
C53A N42 C41 N41 174.7(7) . .
C53B N42 C41 N41 -166.2(7) . .
C43 N42 C41 N41 3.7(4) . .
C53A N42 C41 Ru2 0.3(8) . .
C53B N42 C41 Ru2 19.5(8) . .
C43 N42 C41 Ru2 -170.6(3) . .
C62B Ru2 C41 N41 15.1(9) . .
C62A Ru2 C41 N41 17.4(7) . .
N43A Ru2 C41 N41 -93(5) . .
N43B Ru2 C41 N41 -158.2(16) . .
Cl4 Ru2 C41 N41 116.9(3) . .
Cl3 Ru2 C41 N41 -82.4(3) . .
C62B Ru2 C41 N42 -172.3(9) . .
C62A Ru2 C41 N42 -170.1(6) . .
N43A Ru2 C41 N42 79(5) . .
N43B Ru2 C41 N42 14.3(17) . .
Cl4 Ru2 C41 N42 -70.5(3) . .
Cl3 Ru2 C41 N42 90.1(3) . .
C41 N41 C42 C43 -8.7(4) . .
C44 N41 C42 C43 -178.2(3) . .
C41 N42 C43 C42 -8.7(4) . .
C53A N42 C43 C42 179.9(6) . .
C53B N42 C43 C42 162.3(7) . .
N41 C42 C43 N42 9.6(4) . .
C41 N41 C44 C49 105.5(5) . .
C42 N41 C44 C49 -86.9(5) . .
C41 N41 C44 C45 -79.2(5) . .
C42 N41 C44 C45 88.5(5) . .
C49 C44 C45 C46 -0.2(7) . .
N41 C44 C45 C46 -175.4(4) . .
C49 C44 C45 C50 -179.4(4) . .
N41 C44 C45 C50 5.4(6) . .
C44 C45 C46 C47 -0.8(9) . .
C50 C45 C46 C47 178.5(6) . .
C45 C46 C47 C48 1.7(10) . .
C45 C46 C47 C51 177.8(6) . .
C46 C47 C48 C49 -1.8(10) . .
C51 C47 C48 C49 -177.9(6) . .
C45 C44 C49 C48 0.1(6) . .
N41 C44 C49 C48 175.3(4) . .
C45 C44 C49 C52 -177.6(4) . .
N41 C44 C49 C52 -2.4(6) . .
C47 C48 C49 C44 0.9(8) . .
C47 C48 C49 C52 178.5(5) . .
C41 N42 C53A C58A -86.7(19) . .
C53B N42 C53A C58A 166(8) . .
C43 N42 C53A C58A 83.7(18) . .
C41 N42 C53A C54A 101.0(16) . .
C53B N42 C53A C54A -6(5) . .
C43 N42 C53A C54A -88.6(17) . .
C58A C53A C54A C55A 5(3) . .
N42 C53A C54A C55A 177.3(13) . .
C58A C53A C54A C59A -170.6(15) . .
N42 C53A C54A C59A 2(3) . .
C53A C54A C55A C56A 0(2) . .
C59A C54A C55A C56A 176.0(12) . .
C54A C55A C56A C57A -4(2) . .
C54A C55A C56A C60A -178.0(11) . .
C55A C56A C57A C58A 2.7(18) . .
C60A C56A C57A C58A 177.0(10) . .
C56A C57A C58A C53A 2.4(18) . .
C56A C57A C58A C61A -172.8(11) . .
C54A C53A C58A C57A -6(3) . .
N42 C53A C58A C57A -178.3(13) . .
C54A C53A C58A C61A 168.9(15) . .
N42 C53A C58A C61A -3(2) . .
C41 N42 C53B C58B -95.2(19) . .
C53A N42 C53B C58B -11(5) . .
C43 N42 C53B C58B 95.2(19) . .
C41 N42 C53B C54B 87(2) . .
C53A N42 C53B C54B 171(9) . .
C43 N42 C53B C54B -83(2) . .
C58B C53B C54B C55B 6(3) . .
N42 C53B C54B C55B -176.2(14) . .
C58B C53B C54B C59B -174.7(16) . .
N42 C53B C54B C59B 3(3) . .
C53B C54B C55B C56B -3(2) . .
C59B C54B C55B C56B 177.7(12) . .
C54B C55B C56B C57B -1(2) . .
C54B C55B C56B C60B -179.7(11) . .
C55B C56B C57B C58B 1(2) . .
C60B C56B C57B C58B -179.6(12) . .
C54B C53B C58B C57B -5(3) . .
N42 C53B C58B C57B 176.9(15) . .
C54B C53B C58B C61B 171.7(16) . .
N42 C53B C58B C61B -6(3) . .
C56B C57B C58B C53B 2(2) . .
C56B C57B C58B C61B -175.6(12) . .
C62B Ru2 N43A C73A 163.3(14) . .
C62A Ru2 N43A C73A 161.7(13) . .
C41 Ru2 N43A C73A -87(5) . .
N43B Ru2 N43A C73A -7(3) . .
Cl4 Ru2 N43A C73A 62.4(11) . .
Cl3 Ru2 N43A C73A -98.3(11) . .
C62B Ru2 N43A C74A -24.5(15) . .
C62A Ru2 N43A C74A -26.2(14) . .
C41 Ru2 N43A C74A 85(5) . .
N43B Ru2 N43A C74A 165(5) . .
Cl4 Ru2 N43A C74A -125.4(13) . .
Cl3 Ru2 N43A C74A 73.9(13) . .
C62B Ru2 C62A C63A 14(9) . .
C41 Ru2 C62A C63A -150.8(17) . .
N43A Ru2 C62A C63A 25.5(17) . .
N43B Ru2 C62A C63A 28.1(18) . .
Cl4 Ru2 C62A C63A 115.6(17) . .
Cl3 Ru2 C62A C63A -58.7(18) . .
Ru2 C62A C63A C64A 160.9(13) . .
Ru2 C62A C63A C75A -17(2) . .
C75A C63A C64A C65A 0.7(16) . .
C62A C63A C64A C65A -177.3(12) . .
C63A C64A C65A C66A -1.2(15) . .
C64A C65A C66A C67A 0.5(16) . .
C65A C66A C67A C68A -176.6(10) . .
C65A C66A C67A C75A 0.6(17) . .
C66A C67A C68A C69A 177.4(12) . .
C75A C67A C68A C69A 0.3(17) . .
C67A C68A C69A C70A -2(2) . .
C68A C69A C70A C71A -177.2(12) . .
C68A C69A C70A C74A 5(2) . .
C69A C70A C71A C72A 178.0(13) . .
C74A C70A C71A C72A -3.9(17) . .
C70A C71A C72A C73A 5.8(18) . .
C74A N43A C73A C72A -3(2) . .
Ru2 N43A C73A C72A 169.4(11) . .
C71A C72A C73A N43A -2(2) . .
C73A N43A C74A C75A -172.8(13) . .
Ru2 N43A C74A C75A 15.8(19) . .
C73A N43A C74A C70A 5(2) . .
Ru2 N43A C74A C70A -166.0(9) . .
C69A C70A C74A N43A 176.3(13) . .
C71A C70A C74A N43A -1.7(16) . .
C69A C70A C74A C75A -5.5(17) . .
C71A C70A C74A C75A 176.5(11) . .
C66A C67A C75A C63A -1.1(16) . .
C68A C67A C75A C63A 176.1(10) . .
C66A C67A C75A C74A -178.0(10) . .
C68A C67A C75A C74A -0.8(15) . .
C64A C63A C75A C67A 0.5(16) . .
C62A C63A C75A C67A 178.3(13) . .
C64A C63A C75A C74A 177.2(10) . .
C62A C63A C75A C74A -5(2) . .
N43A C74A C75A C67A -178.5(11) . .
C70A C74A C75A C67A 3.4(16) . .
N43A C74A C75A C63A 4.7(19) . .
C70A C74A C75A C63A -173.4(10) . .
C62B Ru2 N43B C73B 162.8(14) . .
C62A Ru2 N43B C73B 160.8(13) . .
C41 Ru2 N43B C73B -24(3) . .
N43A Ru2 N43B C73B 172(4) . .
Cl4 Ru2 N43B C73B 62.1(12) . .
Cl3 Ru2 N43B C73B -100.1(12) . .
C62B Ru2 N43B C74B -25.9(15) . .
C62A Ru2 N43B C74B -27.9(14) . .
C41 Ru2 N43B C74B 147.7(9) . .
N43A Ru2 N43B C74B -17(2) . .
Cl4 Ru2 N43B C74B -126.7(12) . .
Cl3 Ru2 N43B C74B 71.2(12) . .
C62A Ru2 C62B C63B -168(12) . .
C41 Ru2 C62B C63B -153(2) . .
N43A Ru2 C62B C63B 23(2) . .
N43B Ru2 C62B C63B 25(2) . .
Cl4 Ru2 C62B C63B 112(2) . .
Cl3 Ru2 C62B C63B -60(2) . .
Ru2 C62B C63B C64B 165.3(16) . .
Ru2 C62B C63B C75B -16(3) . .
C75B C63B C64B C65B 3.3(18) . .
C62B C63B C64B C65B -177.6(14) . .
C63B C64B C65B C66B -1.3(17) . .
C64B C65B C66B C67B -0.9(17) . .
C65B C66B C67B C68B -174.7(12) . .
C65B C66B C67B C75B 1.0(17) . .
C66B C67B C68B C69B 177.3(11) . .
C75B C67B C68B C69B 1.7(19) . .
C67B C68B C69B C70B -5.2(18) . .
C68B C69B C70B C71B -175.0(11) . .
C68B C69B C70B C74B 5.9(17) . .
C69B C70B C71B C72B 179.9(10) . .
C74B C70B C71B C72B -1.0(16) . .
C70B C71B C72B C73B 1.2(16) . .
C74B N43B C73B C72B -6(2) . .
Ru2 N43B C73B C72B 166.2(11) . .
C71B C72B C73B N43B 2(2) . .
C73B N43B C74B C70B 6(2) . .
Ru2 N43B C74B C70B -165.3(9) . .
C73B N43B C74B C75B -174.8(13) . .
Ru2 N43B C74B C75B 14.1(18) . .
C69B C70B C74B N43B 176.5(12) . .
C71B C70B C74B N43B -2.6(17) . .
C69B C70B C74B C75B -3.0(17) . .
C71B C70B C74B C75B 177.9(10) . .
C64B C63B C75B C67B -3.1(17) . .
C62B C63B C75B C67B 177.9(15) . .
C64B C63B C75B C74B 171.9(11) . .
C62B C63B C75B C74B -7(2) . .
C66B C67B C75B C63B 1.0(16) . .
C68B C67B C75B C63B 176.5(12) . .
C66B C67B C75B C74B -174.2(10) . .
C68B C67B C75B C74B 1.2(16) . .
N43B C74B C75B C63B 4.9(19) . .
C70B C74B C75B C63B -175.6(11) . .
N43B C74B C75B C67B 179.9(11) . .
C70B C74B C75B C67B -0.6(16) . .
O1S O2S O1S O2S 6.9(13) 7_577 8_757
