# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2045798'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C55 H68 Cl2 N2 O3 P2 Ru), C4 H10 O'
_chemical_formula_sum            'C114 H146 Cl4 N4 O7 P4 Ru2'
_chemical_formula_weight         2152.16

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   16.268(3)
_cell_length_b                   17.763(3)
_cell_length_c                   23.082(4)
_cell_angle_alpha                87.715(10)
_cell_angle_beta                 81.350(10)
_cell_angle_gamma                66.621(9)
_cell_volume                     6051.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.98

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            88132
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.528
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             43430
_reflns_number_gt                30603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.982

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1805P)²+4.2049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 11897 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.246(15)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         43430
_refine_ls_number_parameters     2387
_refine_ls_number_restraints     4119
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2708
_refine_ls_wR_factor_gt          0.2425
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.012

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.16102(7) 0.38243(6) 0.65671(5) 0.0206(2) Uani 1 1 d . U . . .
Cl1A Cl 0.1599(2) 0.4630(2) 0.57094(15) 0.0300(7) Uani 1 1 d . U . . .
Cl2A Cl 0.1274(2) 0.3132(2) 0.74210(14) 0.0282(7) Uani 1 1 d . U . . .
P1A P 0.2607(2) 0.41095(19) 0.69458(15) 0.0199(6) Uani 1 1 d . U . . .
P2A P 0.2866(2) 0.2701(2) 0.62428(16) 0.0227(7) Uani 1 1 d . U . . .
O1A O 0.2959(6) 0.4752(5) 0.6572(4) 0.0242(15) Uani 1 1 d . U . . .
O2A O 0.2486(6) 0.4421(5) 0.7630(4) 0.0208(15) Uani 1 1 d . U . . .
O3A O 0.3545(6) 0.3328(5) 0.6986(4) 0.0280(16) Uani 1 1 d . U . . .
N1A N 0.0578(7) 0.3565(7) 0.6226(5) 0.0267(18) Uani 1 1 d . U . . .
H1A1 H 0.077614 0.339379 0.584546 0.032 Uiso 1 1 calc R U . . .
H1A2 H 0.048776 0.314977 0.643177 0.032 Uiso 1 1 calc R U . . .
N2A N 0.0408(7) 0.4880(7) 0.6873(5) 0.0250(18) Uani 1 1 d . U . . .
H2A1 H 0.042304 0.500827 0.724851 0.030 Uiso 1 1 calc R U . . .
H2A2 H 0.038994 0.531643 0.664688 0.030 Uiso 1 1 calc R U . . .
C1A C 0.3025(9) 0.5478(8) 0.6745(6) 0.0238(18) Uani 1 1 d . U . . .
C2A C 0.3739(9) 0.5580(9) 0.6422(6) 0.0289(18) Uani 1 1 d . U . . .
C3A C 0.3768(10) 0.6374(9) 0.6556(6) 0.033(2) Uani 1 1 d . U . . .
H3A H 0.419247 0.653802 0.631498 0.039 Uiso 1 1 calc R U . . .
C4A C 0.3178(10) 0.6920(10) 0.7041(7) 0.036(2) Uani 1 1 d . U . . .
C5A C 0.2503(10) 0.6694(9) 0.7318(6) 0.030(2) Uani 1 1 d . U . . .
H5A H 0.208655 0.704043 0.762533 0.037 Uiso 1 1 calc R U . . .
C6A C 0.2388(8) 0.5968(8) 0.7171(5) 0.0251(18) Uani 1 1 d D U . . .
C7A C 0.1627(8) 0.5863(8) 0.7544(5) 0.0241(18) Uani 1 1 d D U . . .
C8A C 0.1716(8) 0.5119(8) 0.7848(5) 0.0185(17) Uani 1 1 d . U . . .
C9A C 0.1087(8) 0.5080(8) 0.8316(5) 0.0197(18) Uani 1 1 d . U . . .
C10A C 0.0325(9) 0.5769(8) 0.8399(6) 0.023(2) Uani 1 1 d . U . . .
H10A H -0.010471 0.575954 0.872389 0.028 Uiso 1 1 calc R U . . .
C11A C 0.0060(9) 0.6505(8) 0.8082(6) 0.0248(19) Uani 1 1 d . U . . .
C12A C 0.0767(9) 0.6532(8) 0.7652(6) 0.025(2) Uani 1 1 d . U . . .
H12A H 0.066533 0.701272 0.742780 0.031 Uiso 1 1 calc R U . . .
C13A C 0.4399(11) 0.5111(10) 0.5926(7) 0.040(2) Uani 1 1 d . U . . .
C14A C 0.5022(10) 0.5459(10) 0.5674(7) 0.042(3) Uani 1 1 d . U . . .
H14A H 0.469040 0.599375 0.551055 0.064 Uiso 1 1 calc R U . . .
H14B H 0.545460 0.509296 0.536124 0.064 Uiso 1 1 calc R U . . .
H14C H 0.534969 0.553056 0.597668 0.064 Uiso 1 1 calc R U . . .
C15A C 0.4961(10) 0.4252(10) 0.6248(7) 0.041(3) Uani 1 1 d . U . . .
H15A H 0.537478 0.384574 0.595016 0.062 Uiso 1 1 calc R U . . .
H15B H 0.453281 0.404058 0.646194 0.062 Uiso 1 1 calc R U . . .
H15C H 0.530896 0.435960 0.652173 0.062 Uiso 1 1 calc R U . . .
C16A C 0.3947(10) 0.4962(10) 0.5461(6) 0.037(3) Uani 1 1 d . U . . .
H16A H 0.432349 0.442807 0.526920 0.055 Uiso 1 1 calc R U . . .
H16B H 0.385805 0.539447 0.517065 0.055 Uiso 1 1 calc R U . . .
H16C H 0.335770 0.496299 0.563384 0.055 Uiso 1 1 calc R U . . .
C17A C 0.3325(12) 0.7673(10) 0.7191(7) 0.046(2) Uani 1 1 d . U . . .
C18A C 0.3077(13) 0.8285(10) 0.6738(8) 0.052(3) Uani 1 1 d . U . . .
H18A H 0.245447 0.840859 0.667590 0.078 Uiso 1 1 calc R U . . .
H18B H 0.348863 0.807130 0.637155 0.078 Uiso 1 1 calc R U . . .
H18C H 0.312293 0.878696 0.686152 0.078 Uiso 1 1 calc R U . . .
C19A C 0.2830(14) 0.7985(12) 0.7782(8) 0.060(4) Uani 1 1 d . U . . .
H19A H 0.217771 0.817913 0.777493 0.090 Uiso 1 1 calc R U . . .
H19B H 0.297230 0.844016 0.789701 0.090 Uiso 1 1 calc R U . . .
H19C H 0.301311 0.754420 0.806413 0.090 Uiso 1 1 calc R U . . .
C20A C 0.4299(12) 0.7344(11) 0.7348(8) 0.050(3) Uani 1 1 d . U . . .
H20A H 0.443443 0.780470 0.745883 0.076 Uiso 1 1 calc R U . . .
H20B H 0.473158 0.705054 0.700715 0.076 Uiso 1 1 calc R U . . .
H20C H 0.434666 0.696940 0.767626 0.076 Uiso 1 1 calc R U . . .
C21A C 0.1300(9) 0.4399(8) 0.8733(6) 0.025(2) Uani 1 1 d . U . . .
C22A C 0.2197(9) 0.3659(8) 0.8613(6) 0.026(2) Uani 1 1 d . U . . .
H22A H 0.269172 0.384661 0.851445 0.038 Uiso 1 1 calc R U . . .
H22B H 0.218510 0.333320 0.828398 0.038 Uiso 1 1 calc R U . . .
H22C H 0.229282 0.332180 0.896250 0.038 Uiso 1 1 calc R U . . .
C23A C 0.1358(11) 0.4819(10) 0.9338(6) 0.039(3) Uani 1 1 d . U . . .
H23A H 0.081096 0.531932 0.943589 0.058 Uiso 1 1 calc R U . . .
H23B H 0.189096 0.495724 0.928098 0.058 Uiso 1 1 calc R U . . .
H23C H 0.140712 0.443205 0.965858 0.058 Uiso 1 1 calc R U . . .
C24A C 0.0525(9) 0.4083(9) 0.8850(6) 0.031(3) Uani 1 1 d . U . . .
H24A H 0.038267 0.396296 0.847568 0.047 Uiso 1 1 calc R U . . .
H24B H -0.001396 0.450472 0.906844 0.047 Uiso 1 1 calc R U . . .
H24C H 0.071967 0.358297 0.907969 0.047 Uiso 1 1 calc R U . . .
C25A C -0.0814(10) 0.7210(9) 0.8193(6) 0.035(2) Uani 1 1 d . U . . .
C26A C -0.1531(11) 0.7101(11) 0.8665(7) 0.048(4) Uani 1 1 d . U . . .
H26A H -0.158999 0.658763 0.858787 0.073 Uiso 1 1 calc R U . . .
H26B H -0.211365 0.756281 0.865533 0.073 Uiso 1 1 calc R U . . .
H26C H -0.134490 0.708347 0.905130 0.073 Uiso 1 1 calc R U . . .
C27A C -0.0703(12) 0.7994(9) 0.8365(7) 0.044(3) Uani 1 1 d . U . . .
H27A H -0.128943 0.846091 0.839427 0.066 Uiso 1 1 calc R U . . .
H27B H -0.026831 0.809880 0.806544 0.066 Uiso 1 1 calc R U . . .
H27C H -0.048135 0.791736 0.874384 0.066 Uiso 1 1 calc R U . . .
C28A C -0.1273(11) 0.7426(10) 0.7637(7) 0.045(3) Uani 1 1 d . U . . .
H28A H -0.136871 0.695197 0.750828 0.067 Uiso 1 1 calc R U . . .
H28B H -0.088459 0.757185 0.732626 0.067 Uiso 1 1 calc R U . . .
H28C H -0.185717 0.789175 0.772423 0.067 Uiso 1 1 calc R U . . .
C29A C 0.3541(9) 0.2521(8) 0.6846(6) 0.0267(19) Uani 1 1 d . U . . .
H29A H 0.326441 0.231087 0.719181 0.032 Uiso 1 1 calc R U . . .
H29B H 0.416546 0.211602 0.672323 0.032 Uiso 1 1 calc R U . . .
C30A C 0.2838(8) 0.1712(7) 0.6120(5) 0.0282(18) Uani 1 1 d D U . . .
C31A C 0.2180(9) 0.1491(7) 0.6456(6) 0.035(2) Uani 1 1 d D U . . .
H31A H 0.174460 0.186786 0.674161 0.042 Uiso 1 1 calc R U . . .
C32A C 0.2156(10) 0.0725(7) 0.6377(6) 0.040(2) Uani 1 1 d D U . . .
H32A H 0.171313 0.057636 0.661102 0.048 Uiso 1 1 calc R U . . .
C33A C 0.2790(9) 0.0180(9) 0.5951(7) 0.047(3) Uani 1 1 d D U . . .
H33A H 0.272022 -0.030311 0.585219 0.057 Uiso 1 1 calc R U . . .
C34A C 0.3525(10) 0.0334(8) 0.5667(7) 0.045(3) Uani 1 1 d D U . . .
H34A H 0.400261 -0.006870 0.541857 0.054 Uiso 1 1 calc R U . . .
C35A C 0.3532(9) 0.1103(7) 0.5761(6) 0.037(2) Uani 1 1 d D U . . .
H35A H 0.402934 0.121742 0.557337 0.044 Uiso 1 1 calc R U . . .
C36A C 0.3649(10) 0.2761(9) 0.5589(6) 0.0302(19) Uani 1 1 d . U . . .
C37A C 0.3312(11) 0.2987(10) 0.5085(7) 0.040(2) Uani 1 1 d . U . . .
H37A H 0.267638 0.316156 0.509715 0.048 Uiso 1 1 calc R U . . .
C38A C 0.3824(12) 0.2984(11) 0.4546(8) 0.050(3) Uani 1 1 d . U . . .
H38A H 0.355387 0.315937 0.420083 0.060 Uiso 1 1 calc R U . . .
C39A C 0.4727(12) 0.2720(11) 0.4539(8) 0.051(3) Uani 1 1 d . U . . .
H39A H 0.510753 0.269460 0.417844 0.062 Uiso 1 1 calc R U . . .
C40A C 0.5091(11) 0.2494(10) 0.5029(7) 0.045(3) Uani 1 1 d . U . . .
H40A H 0.572931 0.231542 0.499791 0.054 Uiso 1 1 calc R U . . .
C41A C 0.4576(10) 0.2497(9) 0.5629(7) 0.037(2) Uani 1 1 d . U . . .
H41A H 0.483583 0.234379 0.597928 0.044 Uiso 1 1 calc R U . . .
C42A C -0.0289(8) 0.4284(9) 0.6262(6) 0.0313(19) Uani 1 1 d . U . . .
H42A H -0.024785 0.466378 0.593830 0.038 Uiso 1 1 calc DR U . . .
C43A C -0.0440(9) 0.4717(9) 0.6850(6) 0.0302(19) Uani 1 1 d . U . . .
H43A H -0.048717 0.433354 0.717036 0.036 Uiso 1 1 calc R U . . .
C44A C -0.1062(6) 0.4026(6) 0.6209(4) 0.038(2) Uani 1 1 d G U . . .
C45A C -0.1311(7) 0.3504(6) 0.6592(4) 0.043(2) Uani 1 1 d G U . . .
H45A H -0.096248 0.324966 0.689382 0.051 Uiso 1 1 calc R U . . .
C46A C -0.2071(7) 0.3354(6) 0.6533(4) 0.046(3) Uani 1 1 d G U . . .
H46A H -0.224168 0.299706 0.679525 0.055 Uiso 1 1 calc R U . . .
C47A C -0.2582(6) 0.3726(7) 0.6091(5) 0.051(3) Uani 1 1 d G U . . .
H47A H -0.310126 0.362331 0.605146 0.061 Uiso 1 1 calc R U . . .
C48A C -0.2333(6) 0.4248(7) 0.5708(4) 0.054(3) Uani 1 1 d G U . . .
H48A H -0.268165 0.450216 0.540626 0.064 Uiso 1 1 calc R U . . .
C49A C -0.1573(6) 0.4398(6) 0.5767(4) 0.048(2) Uani 1 1 d G U . . .
H49A H -0.140245 0.475477 0.550483 0.058 Uiso 1 1 calc DR U . . .
C50A C -0.1299(6) 0.5477(5) 0.6922(5) 0.037(2) Uani 1 1 d G U . . .
C51A C -0.2006(7) 0.5543(6) 0.7365(4) 0.053(3) Uani 1 1 d G U . . .
H51A H -0.193967 0.511342 0.763591 0.064 Uiso 1 1 calc R U . . .
C52A C -0.2809(6) 0.6239(7) 0.7412(5) 0.060(3) Uani 1 1 d G U . . .
H52A H -0.329205 0.628386 0.771540 0.072 Uiso 1 1 calc R U . . .
C53A C -0.2905(6) 0.6868(6) 0.7016(5) 0.060(3) Uani 1 1 d G U . . .
H53A H -0.345429 0.734300 0.704855 0.073 Uiso 1 1 calc R U . . .
C54A C -0.2198(8) 0.6802(6) 0.6573(5) 0.055(3) Uani 1 1 d G U . . .
H54A H -0.226415 0.723171 0.630222 0.066 Uiso 1 1 calc R U . . .
C55A C -0.1395(6) 0.6106(7) 0.6526(4) 0.049(3) Uani 1 1 d G U . . .
H55A H -0.091176 0.606128 0.622272 0.058 Uiso 1 1 calc R U . . .
Ru1B Ru 0.88674(8) 1.04965(8) 0.61152(5) 0.022 Uani 1 1 d . U . . .
Cl1B Cl 0.7531(3) 1.1275(3) 0.5690(2) 0.040 Uani 1 1 d . U . . .
Cl2B Cl 1.0374(3) 0.9797(3) 0.63626(19) 0.029 Uani 1 1 d . U . . .
P1B P 0.8524(3) 0.9456(3) 0.6388(2) 0.022 Uani 1 1 d . U . . .
P2B P 0.8308(3) 1.0858(3) 0.7069(2) 0.022 Uani 1 1 d . U . . .
O1B O 0.7516(8) 0.9533(8) 0.6326(5) 0.026 Uani 1 1 d . U . . .
O2B O 0.9113(8) 0.8516(8) 0.6176(5) 0.026 Uani 1 1 d . U . . .
O3B O 0.8517(8) 0.9290(7) 0.7062(5) 0.022 Uani 1 1 d . U . . .
N1B N 0.9303(9) 1.1490(8) 0.5868(5) 0.028 Uani 1 1 d . U . . .
H1B1 H 0.884770 1.197980 0.598859 0.033 Uiso 1 1 calc R U . . .
H1B2 H 0.978814 1.143087 0.604495 0.033 Uiso 1 1 calc R U . . .
N2B N 0.9468(10) 1.0142(9) 0.5229(6) 0.028 Uani 1 1 d D U . . .
H2B1 H 0.980227 0.959122 0.520446 0.034 Uiso 1 1 calc R U . . .
H2B2 H 0.902607 1.025867 0.499884 0.034 Uiso 1 1 calc R U . . .
C1B C 0.7214(12) 0.9056(10) 0.6054(7) 0.025 Uani 1 1 d . U . . .
C2B C 0.6376(11) 0.9055(10) 0.6264(7) 0.020 Uani 1 1 d . U . . .
C3B C 0.6088(13) 0.8541(11) 0.5978(8) 0.026 Uani 1 1 d . U . . .
H3B H 0.554355 0.849051 0.614913 0.031 Uiso 1 1 calc R U . . .
C4B C 0.6527(12) 0.8119(11) 0.5485(8) 0.030 Uani 1 1 d . U . . .
C5B C 0.7329(11) 0.8154(10) 0.5268(7) 0.027 Uani 1 1 d . U . . .
H5B H 0.764432 0.786526 0.491103 0.032 Uiso 1 1 calc R U . . .
C6B C 0.7714(11) 0.8585(12) 0.5536(8) 0.031 Uani 1 1 d D U . . .
C7B C 0.8611(10) 0.8566(11) 0.5261(7) 0.026 Uani 1 1 d D U . . .
C8B C 0.9366(13) 0.8372(11) 0.5555(7) 0.023 Uani 1 1 d . U . . .
C9B C 1.0227(11) 0.8072(11) 0.5292(7) 0.022 Uani 1 1 d . U . . .
C10B C 1.0355(12) 0.8053(11) 0.4673(7) 0.025 Uani 1 1 d . U . . .
H10B H 1.096168 0.782619 0.447890 0.030 Uiso 1 1 calc R U . . .
C11B C 0.9670(13) 0.8337(12) 0.4320(7) 0.028 Uani 1 1 d . U . . .
C12B C 0.8754(11) 0.8570(10) 0.4648(7) 0.027 Uani 1 1 d . U . . .
H12B H 0.825165 0.872587 0.444045 0.033 Uiso 1 1 calc R U . . .
C13B C 0.5822(12) 0.9555(11) 0.6800(7) 0.027 Uani 1 1 d . U . . .
C14B C 0.6277(14) 0.9334(12) 0.7355(8) 0.037 Uani 1 1 d . U . . .
H14D H 0.582811 0.959249 0.769860 0.055 Uiso 1 1 calc R U . . .
H14E H 0.676463 0.953282 0.732466 0.055 Uiso 1 1 calc R U . . .
H14F H 0.652927 0.873762 0.739752 0.055 Uiso 1 1 calc R U . . .
C15B C 0.5597(12) 1.0495(11) 0.6636(7) 0.031 Uani 1 1 d . U . . .
H15D H 0.536851 1.060400 0.625872 0.047 Uiso 1 1 calc R U . . .
H15E H 0.614769 1.060144 0.660838 0.047 Uiso 1 1 calc R U . . .
H15F H 0.513604 1.085286 0.694085 0.047 Uiso 1 1 calc R U . . .
C16B C 0.4943(11) 0.9371(10) 0.7026(7) 0.032 Uani 1 1 d . U . . .
H16D H 0.457969 0.945948 0.670753 0.048 Uiso 1 1 calc R U . . .
H16E H 0.458198 0.973956 0.735753 0.048 Uiso 1 1 calc R U . . .
H16F H 0.512851 0.880042 0.715018 0.048 Uiso 1 1 calc R U . . .
C17B C 0.6160(11) 0.7601(10) 0.5157(7) 0.035 Uani 1 1 d . U . . .
C18B C 0.6272(16) 0.7753(14) 0.4490(9) 0.066 Uani 1 1 d . U . . .
H18D H 0.678261 0.791657 0.438118 0.099 Uiso 1 1 calc R U . . .
H18E H 0.571689 0.819128 0.439218 0.099 Uiso 1 1 calc R U . . .
H18F H 0.638601 0.724921 0.427409 0.099 Uiso 1 1 calc R U . . .
C19B C 0.6467(17) 0.6741(15) 0.5500(10) 0.076 Uani 1 1 d . U . . .
H19D H 0.696739 0.631716 0.525378 0.113 Uiso 1 1 calc R U . . .
H19E H 0.595466 0.657639 0.558620 0.113 Uiso 1 1 calc R U . . .
H19F H 0.666615 0.680991 0.586726 0.113 Uiso 1 1 calc R U . . .
C20B C 0.5121(12) 0.7860(12) 0.5340(8) 0.049 Uani 1 1 d . U . . .
H20D H 0.493668 0.745153 0.519069 0.074 Uiso 1 1 calc R U . . .
H20E H 0.479617 0.839592 0.517660 0.074 Uiso 1 1 calc R U . . .
H20F H 0.497838 0.789579 0.576872 0.074 Uiso 1 1 calc R U . . .
C21B C 1.1107(12) 0.7644(11) 0.5556(7) 0.025 Uani 1 1 d . U . . .
C22B C 1.0935(12) 0.7533(10) 0.6245(7) 0.030 Uani 1 1 d . U . . .
H22D H 1.150249 0.716963 0.637726 0.045 Uiso 1 1 calc R U . . .
H22E H 1.048359 0.729283 0.633696 0.045 Uiso 1 1 calc R U . . .
H22F H 1.071155 0.806921 0.644394 0.045 Uiso 1 1 calc R U . . .
C23B C 1.1548(12) 0.6740(11) 0.5314(7) 0.032 Uani 1 1 d . U . . .
H23D H 1.206362 0.642454 0.551647 0.048 Uiso 1 1 calc R U . . .
H23E H 1.175801 0.673577 0.489246 0.048 Uiso 1 1 calc R U . . .
H23F H 1.110049 0.649377 0.538033 0.048 Uiso 1 1 calc R U . . .
C24B C 1.1771(14) 0.8054(14) 0.5402(9) 0.042 Uani 1 1 d . U . . .
H24D H 1.170809 0.829303 0.501294 0.062 Uiso 1 1 calc R U . . .
H24E H 1.239000 0.764589 0.540142 0.062 Uiso 1 1 calc R U . . .
H24F H 1.164231 0.848802 0.569332 0.062 Uiso 1 1 calc R U . . .
C25B C 0.9808(13) 0.8322(13) 0.3663(8) 0.034 Uani 1 1 d . U . . .
C26B C 1.0775(12) 0.8240(11) 0.3439(8) 0.046 Uani 1 1 d . U . . .
H26D H 1.120281 0.768823 0.351854 0.070 Uiso 1 1 calc R U . . .
H26E H 1.090372 0.864802 0.364020 0.070 Uiso 1 1 calc R U . . .
H26F H 1.083838 0.833051 0.301638 0.070 Uiso 1 1 calc R U . . .
C27B C 0.9742(16) 0.7466(14) 0.3468(10) 0.065 Uani 1 1 d . U . . .
H27D H 0.978760 0.743831 0.304013 0.097 Uiso 1 1 calc R U . . .
H27E H 0.916145 0.745678 0.364913 0.097 Uiso 1 1 calc R U . . .
H27F H 1.023821 0.699348 0.359771 0.097 Uiso 1 1 calc R U . . .
C28B C 0.9092(13) 0.8938(12) 0.3378(8) 0.050 Uani 1 1 d . U . . .
H28D H 0.920453 0.880991 0.295687 0.075 Uiso 1 1 calc R U . . .
H28E H 0.908906 0.948191 0.343851 0.075 Uiso 1 1 calc R U . . .
H28F H 0.850496 0.893294 0.354748 0.075 Uiso 1 1 calc R U . . .
C29B C 0.8678(12) 0.9878(10) 0.7428(7) 0.023 Uani 1 1 d . U . . .
H29C H 0.932944 0.968057 0.746318 0.027 Uiso 1 1 calc R U . . .
H29D H 0.833159 0.993148 0.782641 0.027 Uiso 1 1 calc R U . . .
C30B C 0.8708(14) 1.1491(13) 0.7497(8) 0.035 Uani 1 1 d . U . . .
C31B C 0.9655(13) 1.1333(12) 0.7386(8) 0.036 Uani 1 1 d . U . . .
H31B H 1.005328 1.090850 0.711683 0.044 Uiso 1 1 calc R U . . .
C32B C 0.9971(14) 1.1776(12) 0.7657(9) 0.042 Uani 1 1 d . U . . .
H32C H 1.059391 1.168243 0.757268 0.051 Uiso 1 1 calc R U . . .
C33B C 0.9376(14) 1.2406(13) 0.8082(9) 0.043 Uani 1 1 d . U . . .
H33B H 0.959078 1.275257 0.825852 0.052 Uiso 1 1 calc R U . . .
C34B C 0.8498(15) 1.2490(13) 0.8223(9) 0.053 Uani 1 1 d . U . . .
H34B H 0.809701 1.287038 0.851931 0.063 Uiso 1 1 calc R U . . .
C35B C 0.8201(15) 1.1986(12) 0.7912(9) 0.051 Uani 1 1 d . U . . .
H35B H 0.759854 1.202230 0.801928 0.061 Uiso 1 1 calc R U . . .
C36B C 0.7077(12) 1.1336(11) 0.7319(7) 0.024 Uani 1 1 d . U . . .
C37B C 0.6566(13) 1.2030(12) 0.7030(8) 0.034 Uani 1 1 d . U . . .
H37B H 0.684783 1.223599 0.670847 0.041 Uiso 1 1 calc R U . . .
C38B C 0.5664(14) 1.2408(13) 0.7212(8) 0.040 Uani 1 1 d . U . . .
H38C H 0.530826 1.282495 0.697582 0.048 Uiso 1 1 calc R U . . .
C39B C 0.5230(14) 1.2214(11) 0.7733(8) 0.037 Uani 1 1 d . U . . .
H39B H 0.462525 1.254574 0.789606 0.044 Uiso 1 1 calc R U . . .
C40B C 0.5738(12) 1.1519(10) 0.7985(8) 0.032 Uani 1 1 d . U . . .
H40B H 0.543421 1.132184 0.829940 0.039 Uiso 1 1 calc R U . . .
C41B C 0.6670(13) 1.1057(12) 0.7828(7) 0.030 Uani 1 1 d . U . . .
H41B H 0.700285 1.059772 0.804272 0.035 Uiso 1 1 calc R U . . .
C42B C 0.9557(10) 1.1478(7) 0.5210(6) 0.030 Uani 1 1 d D U . . .
H42B H 0.898718 1.170515 0.503000 0.036 Uiso 1 1 calc R U . . .
C43B C 1.0067(10) 1.0595(7) 0.5014(4) 0.038 Uani 1 1 d D U . . .
H43B H 1.060606 1.036749 0.522428 0.046 Uiso 1 1 calc R U . . .
C44B C 1.0097(8) 1.2000(7) 0.5024(5) 0.033 Uani 1 1 d G U . . .
C45B C 1.0991(8) 1.1790(6) 0.5103(5) 0.051 Uani 1 1 d G U . . .
H45B H 1.130852 1.128837 0.528237 0.061 Uiso 1 1 calc R U . . .
C46B C 1.1420(6) 1.2315(8) 0.4919(6) 0.054 Uani 1 1 d G U . . .
H46B H 1.203146 1.217145 0.497321 0.065 Uiso 1 1 calc R U . . .
C47B C 1.0956(8) 1.3049(7) 0.4657(6) 0.060 Uani 1 1 d G U . . .
H47B H 1.124930 1.340736 0.453101 0.072 Uiso 1 1 calc R U . . .
C48B C 1.0062(8) 1.3258(6) 0.4577(5) 0.062 Uani 1 1 d G U . . .
H48B H 0.974420 1.376018 0.439796 0.074 Uiso 1 1 calc R U . . .
C49B C 0.9632(6) 1.2734(7) 0.4761(5) 0.050 Uani 1 1 d G U . . .
H49B H 0.902124 1.287711 0.470711 0.059 Uiso 1 1 calc R U . . .
C50B C 1.0420(8) 1.0473(8) 0.4363(3) 0.041 Uani 1 1 d DG U . . .
C51B C 1.1350(7) 1.0123(8) 0.4183(4) 0.056 Uani 1 1 d G U . . .
H51B H 1.175074 0.992719 0.446603 0.067 Uiso 1 1 calc R U . . .
C52B C 1.1693(6) 1.0061(8) 0.3590(5) 0.062 Uani 1 1 d G U . . .
H52B H 1.232836 0.982192 0.346729 0.075 Uiso 1 1 calc R U . . .
C53B C 1.1106(8) 1.0348(9) 0.3176(3) 0.066 Uani 1 1 d G U . . .
H53B H 1.134066 1.030517 0.277079 0.079 Uiso 1 1 calc R U . . .
C54B C 1.0176(8) 1.0698(8) 0.3356(4) 0.061 Uani 1 1 d G U . . .
H54B H 0.977533 1.089371 0.307304 0.074 Uiso 1 1 calc R U . . .
C55B C 0.9833(6) 1.0760(8) 0.3949(5) 0.051 Uani 1 1 d G U . . .
H55B H 0.919768 1.099899 0.407178 0.061 Uiso 1 1 calc R U . . .
Ru1C Ru 0.50520(8) 0.48473(8) 0.12530(5) 0.021 Uani 1 1 d . U . . .
Cl1C Cl 0.3536(3) 0.5518(3) 0.10310(19) 0.032 Uani 1 1 d . U . . .
Cl2C Cl 0.6422(3) 0.4137(3) 0.1662(2) 0.035 Uani 1 1 d . U . . .
P1C P 0.5347(3) 0.5916(3) 0.09739(19) 0.018 Uani 1 1 d . U . . .
P2C P 0.5595(3) 0.4491(3) 0.03011(19) 0.019 Uani 1 1 d . U . . .
O1C O 0.4716(7) 0.6866(7) 0.1185(5) 0.019 Uani 1 1 d . U . . .
O2C O 0.6338(8) 0.5846(7) 0.1043(5) 0.025 Uani 1 1 d . U . . .
O3C O 0.5346(8) 0.6074(7) 0.0258(5) 0.024 Uani 1 1 d . U . . .
N1C N 0.4715(9) 0.3808(9) 0.1549(6) 0.031 Uani 1 1 d . U . . .
H1C1 H 0.453348 0.361884 0.125186 0.037 Uiso 1 1 calc R U . . .
H1C2 H 0.521252 0.339458 0.165495 0.037 Uiso 1 1 calc R U . . .
N2C N 0.4412(10) 0.5208(9) 0.2166(6) 0.024 Uani 1 1 d . U . . .
H2C1 H 0.477991 0.535265 0.235666 0.029 Uiso 1 1 calc R U . . .
H2C2 H 0.387938 0.565138 0.216952 0.029 Uiso 1 1 calc R U . . .
C1C C 0.4530(12) 0.6994(11) 0.1781(7) 0.022 Uani 1 1 d . U . . .
C2C C 0.3583(12) 0.7313(11) 0.2064(8) 0.026 Uani 1 1 d . U . . .
C3C C 0.3474(12) 0.7272(11) 0.2669(7) 0.025 Uani 1 1 d . U . . .
H3C H 0.288091 0.740801 0.287674 0.030 Uiso 1 1 calc R U . . .
C4C C 0.4198(13) 0.7038(12) 0.2988(7) 0.028 Uani 1 1 d . U . . .
C5C C 0.5006(11) 0.6885(10) 0.2718(7) 0.025 Uani 1 1 d . U . . .
H5C H 0.547791 0.677737 0.294621 0.030 Uiso 1 1 calc R U . . .
C6C C 0.5223(10) 0.6868(10) 0.2101(7) 0.022 Uani 1 1 d D U . . .
C7C C 0.6124(10) 0.6812(11) 0.1819(7) 0.024 Uani 1 1 d D U . . .
C8C C 0.6612(11) 0.6388(10) 0.1309(7) 0.021 Uani 1 1 d . U . . .
C9C C 0.7491(13) 0.6380(11) 0.1052(8) 0.030 Uani 1 1 d . U . . .
C10C C 0.7842(14) 0.6798(12) 0.1372(8) 0.032 Uani 1 1 d . U . . .
H10C H 0.844991 0.674018 0.125760 0.039 Uiso 1 1 calc R U . . .
C11C C 0.7305(14) 0.7327(12) 0.1883(9) 0.038 Uani 1 1 d . U . . .
C12C C 0.6425(11) 0.7329(10) 0.2083(8) 0.031 Uani 1 1 d . U . . .
H12C H 0.604516 0.768598 0.239799 0.038 Uiso 1 1 calc R U . . .
C13C C 0.2759(13) 0.7719(12) 0.1740(7) 0.030 Uani 1 1 d . U . . .
C14C C 0.2922(13) 0.7696(11) 0.1096(7) 0.034 Uani 1 1 d . U . . .
H14G H 0.330005 0.713316 0.095586 0.052 Uiso 1 1 calc R U . . .
H14H H 0.323163 0.805706 0.095706 0.052 Uiso 1 1 calc R U . . .
H14I H 0.234211 0.788177 0.094604 0.052 Uiso 1 1 calc R U . . .
C15C C 0.2087(13) 0.7294(12) 0.1922(8) 0.033 Uani 1 1 d . U . . .
H15G H 0.188564 0.736405 0.234525 0.050 Uiso 1 1 calc R U . . .
H15H H 0.239143 0.670780 0.181926 0.050 Uiso 1 1 calc R U . . .
H15I H 0.156225 0.754298 0.171408 0.050 Uiso 1 1 calc R U . . .
C16C C 0.2266(14) 0.8642(13) 0.1951(9) 0.051 Uani 1 1 d . U . . .
H16G H 0.269604 0.890805 0.188410 0.076 Uiso 1 1 calc R U . . .
H16H H 0.203276 0.866954 0.236964 0.076 Uiso 1 1 calc R U . . .
H16I H 0.176323 0.892268 0.172978 0.076 Uiso 1 1 calc R U . . .
C17C C 0.4012(13) 0.7034(12) 0.3669(8) 0.032 Uani 1 1 d . U . . .
C18C C 0.3211(12) 0.6799(11) 0.3907(8) 0.044 Uani 1 1 d . U . . .
H18G H 0.315023 0.677775 0.433539 0.066 Uiso 1 1 calc R U . . .
H18H H 0.331926 0.626010 0.374557 0.066 Uiso 1 1 calc R U . . .
H18I H 0.265233 0.720973 0.379080 0.066 Uiso 1 1 calc R U . . .
C19C C 0.4764(10) 0.6221(9) 0.3891(6) 0.025 Uani 1 1 d . U . . .
H19G H 0.465598 0.621014 0.432010 0.038 Uiso 1 1 calc R U . . .
H19H H 0.536633 0.622108 0.376245 0.038 Uiso 1 1 calc R U . . .
H19I H 0.472940 0.573640 0.372673 0.038 Uiso 1 1 calc R U . . .
C20C C 0.4067(13) 0.7729(11) 0.3931(8) 0.046 Uani 1 1 d . U . . .
H20G H 0.460144 0.781119 0.373484 0.068 Uiso 1 1 calc R U . . .
H20H H 0.411404 0.763125 0.434794 0.068 Uiso 1 1 calc R U . . .
H20I H 0.352144 0.821956 0.388937 0.068 Uiso 1 1 calc R U . . .
C21C C 0.8066(13) 0.5865(12) 0.0503(8) 0.033 Uani 1 1 d . U . . .
C22C C 0.7555(13) 0.6106(11) 0.0003(8) 0.033 Uani 1 1 d . U . . .
H22G H 0.741427 0.668678 -0.007793 0.050 Uiso 1 1 calc R U . . .
H22H H 0.699115 0.602095 0.009776 0.050 Uiso 1 1 calc R U . . .
H22I H 0.792086 0.577164 -0.034322 0.050 Uiso 1 1 calc R U . . .
C23C C 0.9008(14) 0.5863(13) 0.0432(9) 0.054 Uani 1 1 d . U . . .
H23G H 0.924659 0.572693 0.080484 0.081 Uiso 1 1 calc R U . . .
H23H H 0.898214 0.640681 0.031236 0.081 Uiso 1 1 calc R U . . .
H23I H 0.940606 0.545355 0.013100 0.081 Uiso 1 1 calc R U . . .
C24C C 0.8376(13) 0.4903(11) 0.0627(8) 0.037 Uani 1 1 d . U . . .
H24G H 0.785635 0.475122 0.064132 0.056 Uiso 1 1 calc R U . . .
H24H H 0.860798 0.478324 0.100293 0.056 Uiso 1 1 calc R U . . .
H24I H 0.885259 0.458794 0.031265 0.056 Uiso 1 1 calc R U . . .
C25C C 0.7609(9) 0.7927(9) 0.2164(6) 0.047 Uani 1 1 d D U . . .
C26C C 0.8587(10) 0.7771(13) 0.1968(9) 0.081 Uani 1 1 d D U . . .
H26G H 0.869394 0.825700 0.205569 0.122 Uiso 1 1 calc R U . . .
H26H H 0.873530 0.765451 0.154462 0.122 Uiso 1 1 calc R U . . .
H26I H 0.896937 0.730010 0.217490 0.122 Uiso 1 1 calc R U . . .
C27C C 0.7039(11) 0.8806(9) 0.2039(8) 0.063 Uani 1 1 d D U . . .
H27G H 0.640032 0.892286 0.217809 0.094 Uiso 1 1 calc R U . . .
H27H H 0.712211 0.889343 0.161642 0.094 Uiso 1 1 calc R U . . .
H27I H 0.722594 0.917246 0.224273 0.094 Uiso 1 1 calc R U . . .
C28C C 0.7466(11) 0.7823(10) 0.2817(6) 0.045 Uani 1 1 d D U . . .
H28G H 0.681715 0.806877 0.296637 0.067 Uiso 1 1 calc R U . . .
H28H H 0.777928 0.809494 0.300558 0.067 Uiso 1 1 calc R U . . .
H28I H 0.770918 0.723738 0.290528 0.067 Uiso 1 1 calc R U . . .
C29C C 0.5147(12) 0.5516(11) -0.0045(7) 0.025 Uani 1 1 d . U . . .
H29E H 0.542734 0.547270 -0.046063 0.030 Uiso 1 1 calc R U . . .
H29F H 0.448380 0.570993 -0.003232 0.030 Uiso 1 1 calc R U . . .
C30C C 0.6799(12) 0.4070(11) 0.0028(7) 0.022 Uani 1 1 d . U . . .
C31C C 0.7370(12) 0.3364(11) 0.0299(8) 0.026 Uani 1 1 d . U . . .
H31C H 0.712639 0.317633 0.064745 0.032 Uiso 1 1 calc R U . . .
C32C C 0.8283(12) 0.2935(11) 0.0069(7) 0.028 Uani 1 1 d . U . . .
H32D H 0.864239 0.242835 0.022573 0.033 Uiso 1 1 calc R U . . .
C33C C 0.8637(13) 0.3285(10) -0.0397(7) 0.031 Uani 1 1 d . U . . .
H33C H 0.926936 0.304277 -0.052919 0.037 Uiso 1 1 calc R U . . .
C34C C 0.8101(12) 0.3983(10) -0.0683(7) 0.031 Uani 1 1 d . U . . .
H34C H 0.833899 0.418574 -0.102649 0.037 Uiso 1 1 calc R U . . .
C35C C 0.7194(12) 0.4357(11) -0.0426(7) 0.025 Uani 1 1 d . U . . .
H35C H 0.682924 0.485693 -0.058786 0.030 Uiso 1 1 calc R U . . .
C36C C 0.5204(11) 0.3860(10) -0.0088(6) 0.018 Uani 1 1 d . U . . .
C37C C 0.5796(11) 0.3208(9) -0.0500(6) 0.024 Uani 1 1 d . U . . .
H37C H 0.642342 0.309868 -0.057794 0.029 Uiso 1 1 calc R U . . .
C38C C 0.5472(12) 0.2764(11) -0.0768(7) 0.033 Uani 1 1 d . U . . .
H38D H 0.587908 0.233820 -0.103370 0.040 Uiso 1 1 calc R U . . .
C39C C 0.4559(12) 0.2894(12) -0.0677(8) 0.032 Uani 1 1 d . U . . .
H39C H 0.434190 0.258386 -0.089084 0.039 Uiso 1 1 calc R U . . .
C40C C 0.4006(12) 0.3455(10) -0.0289(7) 0.028 Uani 1 1 d . U . . .
H40C H 0.338484 0.354078 -0.021447 0.034 Uiso 1 1 calc R U . . .
C41C C 0.4327(11) 0.3941(10) 0.0023(7) 0.027 Uani 1 1 d . U . . .
H41C H 0.391888 0.432842 0.031261 0.032 Uiso 1 1 calc R U . . .
C42C C 0.3989(11) 0.4069(10) 0.2049(6) 0.034 Uani 1 1 d . U . . .
H42C H 0.342388 0.445488 0.190443 0.041 Uiso 1 1 calc R U . . .
C43C C 0.4244(11) 0.4538(10) 0.2469(7) 0.036 Uani 1 1 d . U . . .
H43C H 0.480978 0.416057 0.261689 0.043 Uiso 1 1 calc R U . . .
C44C C 0.3787(11) 0.3368(8) 0.2360(7) 0.053 Uani 1 1 d G U . . .
C45C C 0.2939(10) 0.3371(9) 0.2330(7) 0.075 Uani 1 1 d G U . . .
H45C H 0.252911 0.378389 0.211856 0.090 Uiso 1 1 calc R U . . .
C46C C 0.2690(9) 0.2770(10) 0.2611(7) 0.087 Uani 1 1 d G U . . .
H46C H 0.210970 0.277225 0.259070 0.105 Uiso 1 1 calc R U . . .
C47C C 0.3289(11) 0.2166(9) 0.2921(7) 0.088 Uani 1 1 d G U . . .
H47C H 0.311877 0.175518 0.311228 0.105 Uiso 1 1 calc R U . . .
C48C C 0.4138(10) 0.2163(9) 0.2950(7) 0.083 Uani 1 1 d G U . . .
H48C H 0.454724 0.174973 0.316174 0.100 Uiso 1 1 calc R U . . .
C49C C 0.4387(8) 0.2764(10) 0.2670(7) 0.069 Uani 1 1 d G U . . .
H49C H 0.496666 0.276136 0.268961 0.083 Uiso 1 1 calc R U . . .
C50C C 0.3469(7) 0.4871(8) 0.2999(4) 0.044 Uani 1 1 d G U . . .
C51C C 0.2587(9) 0.5375(9) 0.2924(4) 0.063 Uani 1 1 d G U . . .
H51C H 0.244863 0.555532 0.254426 0.076 Uiso 1 1 calc R U . . .
C52C C 0.1908(7) 0.5614(8) 0.3406(6) 0.075 Uani 1 1 d G U . . .
H52C H 0.130480 0.595796 0.335453 0.090 Uiso 1 1 calc R U . . .
C53C C 0.2110(8) 0.5349(9) 0.3961(5) 0.069 Uani 1 1 d G U . . .
H53C H 0.164572 0.551279 0.429043 0.083 Uiso 1 1 calc R U . . .
C54C C 0.2992(9) 0.4846(8) 0.4036(4) 0.062 Uani 1 1 d G U . . .
H54C H 0.313048 0.466498 0.441608 0.074 Uiso 1 1 calc R U . . .
C55C C 0.3672(7) 0.4607(8) 0.3555(5) 0.054 Uani 1 1 d G U . . .
H55C H 0.427432 0.426233 0.360582 0.065 Uiso 1 1 calc R U . . .
Ru1D Ru 0.22699(8) 0.15402(8) 0.07728(5) 0.021 Uani 1 1 d . U . . .
Cl1D Cl 0.2610(4) 0.2230(3) -0.0088(2) 0.036 Uani 1 1 d . U . . .
Cl2D Cl 0.2270(3) 0.0712(3) 0.1610(2) 0.038 Uani 1 1 d . U . . .
P1D P 0.1268(3) 0.1271(3) 0.03811(19) 0.024 Uani 1 1 d . U . . .
P2D P 0.1018(3) 0.2658(3) 0.1104(2) 0.025 Uani 1 1 d . U . . .
O1D O 0.1378(8) 0.0948(7) -0.0276(5) 0.024 Uani 1 1 d . U . . .
O2D O 0.0877(8) 0.0676(7) 0.0730(5) 0.025 Uani 1 1 d . U . . .
O3D O 0.0347(8) 0.2066(7) 0.0345(5) 0.023 Uani 1 1 d . U . . .
N1D N 0.3286(10) 0.1815(10) 0.1136(6) 0.029 Uani 1 1 d . U . . .
H1D1 H 0.315202 0.236264 0.111873 0.035 Uiso 1 1 calc R U . . .
H1D2 H 0.328677 0.166815 0.151805 0.035 Uiso 1 1 calc R U . . .
N2D N 0.3506(10) 0.0506(9) 0.0405(6) 0.030 Uani 1 1 d . U . . .
H2D1 H 0.342600 0.002931 0.046796 0.036 Uiso 1 1 calc R U . . .
H2D2 H 0.361971 0.056360 0.001099 0.036 Uiso 1 1 calc R U . . .
C1D C 0.2177(12) 0.0253(11) -0.0451(7) 0.021 Uani 1 1 d . U . . .
C2D C 0.2770(13) 0.0288(12) -0.0942(8) 0.025 Uani 1 1 d . U . . .
C3D C 0.3640(11) -0.0450(10) -0.1066(7) 0.022 Uani 1 1 d . U . . .
H3D H 0.409768 -0.045036 -0.137459 0.026 Uiso 1 1 calc R U . . .
C4D C 0.3763(11) -0.1116(11) -0.0728(7) 0.021 Uani 1 1 d . U . . .
C5D C 0.3094(11) -0.1152(10) -0.0293(7) 0.016 Uani 1 1 d . U . . .
H5D H 0.318521 -0.163698 -0.007622 0.019 Uiso 1 1 calc R U . . .
C6D C 0.2292(10) -0.0467(10) -0.0181(6) 0.017 Uani 1 1 d D U . . .
C7D C 0.1511(10) -0.0636(10) 0.0145(6) 0.017 Uani 1 1 d D U . . .
C8D C 0.0826(11) -0.0031(10) 0.0567(7) 0.022 Uani 1 1 d . U . . .
C9D C 0.0107(11) -0.0286(10) 0.0876(6) 0.022 Uani 1 1 d . U . . .
C10D C 0.0095(12) -0.0987(11) 0.0724(7) 0.026 Uani 1 1 d . U . . .
H10D H -0.037395 -0.113631 0.092003 0.031 Uiso 1 1 calc R U . . .
C11D C 0.0699(13) -0.1502(11) 0.0313(8) 0.029 Uani 1 1 d . U . . .
C12D C 0.1395(12) -0.1309(11) 0.0029(8) 0.024 Uani 1 1 d . U . . .
H12D H 0.181406 -0.167811 -0.026708 0.029 Uiso 1 1 calc R U . . .
C13D C 0.2631(12) 0.0936(11) -0.1451(7) 0.024 Uani 1 1 d . U . . .
C14D C 0.1766(12) 0.1701(12) -0.1313(8) 0.033 Uani 1 1 d . U . . .
H14J H 0.174919 0.210651 -0.161666 0.050 Uiso 1 1 calc R U . . .
H14K H 0.175018 0.193200 -0.093113 0.050 Uiso 1 1 calc R U . . .
H14L H 0.124136 0.155746 -0.130303 0.050 Uiso 1 1 calc R U . . .
C15D C 0.3441(13) 0.1221(12) -0.1532(8) 0.036 Uani 1 1 d . U . . .
H15J H 0.343224 0.150123 -0.117238 0.054 Uiso 1 1 calc R U . . .
H15K H 0.338000 0.159815 -0.185973 0.054 Uiso 1 1 calc R U . . .
H15L H 0.401377 0.074175 -0.161407 0.054 Uiso 1 1 calc R U . . .
C16D C 0.2604(12) 0.0560(12) -0.1988(7) 0.030 Uani 1 1 d . U . . .
H16J H 0.251774 0.095937 -0.230209 0.045 Uiso 1 1 calc R U . . .
H16K H 0.210197 0.037957 -0.193072 0.045 Uiso 1 1 calc R U . . .
H16L H 0.317592 0.008588 -0.209414 0.045 Uiso 1 1 calc R U . . .
C17D C 0.4684(11) -0.1899(10) -0.0821(7) 0.020 Uani 1 1 d . U . . .
C18D C 0.5089(12) -0.2011(11) -0.0259(7) 0.027 Uani 1 1 d . U . . .
H18J H 0.567537 -0.247991 -0.030627 0.040 Uiso 1 1 calc R U . . .
H18K H 0.468028 -0.211199 0.006198 0.040 Uiso 1 1 calc R U . . .
H18L H 0.517418 -0.151445 -0.016998 0.040 Uiso 1 1 calc R U . . .
C19D C 0.4457(12) -0.2636(12) -0.0948(7) 0.035 Uani 1 1 d . U . . .
H19J H 0.501747 -0.312977 -0.102149 0.053 Uiso 1 1 calc R U . . .
H19K H 0.414721 -0.252575 -0.129435 0.053 Uiso 1 1 calc R U . . .
H19L H 0.406208 -0.271946 -0.061004 0.053 Uiso 1 1 calc R U . . .
C20D C 0.5289(12) -0.1748(12) -0.1351(8) 0.038 Uani 1 1 d . U . . .
H20J H 0.499569 -0.168150 -0.170147 0.056 Uiso 1 1 calc R U . . .
H20K H 0.587469 -0.221667 -0.140992 0.056 Uiso 1 1 calc R U . . .
H20L H 0.538199 -0.124947 -0.127910 0.056 Uiso 1 1 calc R U . . .
C21D C -0.0574(11) 0.0390(9) 0.1389(7) 0.023 Uani 1 1 d . U . . .
C22D C -0.1101(13) 0.1180(11) 0.1170(8) 0.035 Uani 1 1 d . U . . .
H22J H -0.148540 0.111488 0.090386 0.053 Uiso 1 1 calc R U . . .
H22K H -0.069482 0.141700 0.095912 0.053 Uiso 1 1 calc R U . . .
H22L H -0.148282 0.154480 0.149945 0.053 Uiso 1 1 calc R U . . .
C23D C -0.1323(11) 0.0026(11) 0.1688(8) 0.039 Uani 1 1 d . U . . .
H23J H -0.100871 -0.054476 0.179756 0.059 Uiso 1 1 calc R U . . .
H23K H -0.172739 0.005151 0.140669 0.059 Uiso 1 1 calc R U . . .
H23L H -0.167862 0.035543 0.203924 0.059 Uiso 1 1 calc R U . . .
C24D C -0.0055(14) 0.0454(13) 0.1893(8) 0.038 Uani 1 1 d . U . . .
H24J H 0.039327 0.067901 0.173821 0.057 Uiso 1 1 calc R U . . .
H24K H 0.025221 -0.009254 0.204684 0.057 Uiso 1 1 calc R U . . .
H24L H -0.048664 0.081593 0.220778 0.057 Uiso 1 1 calc R U . . .
C25D C 0.0588(15) -0.2274(13) 0.0133(9) 0.041 Uani 1 1 d . U . . .
C26D C -0.0475(14) -0.2088(14) 0.0076(9) 0.054 Uani 1 1 d . U . . .
H26J H -0.050447 -0.256649 -0.010182 0.081 Uiso 1 1 calc R U . . .
H26K H -0.071394 -0.161045 -0.017089 0.081 Uiso 1 1 calc R U . . .
H26L H -0.083738 -0.197505 0.046627 0.081 Uiso 1 1 calc R U . . .
C27D C 0.0555(14) -0.2816(13) 0.0749(9) 0.056 Uani 1 1 d . U . . .
H27J H 0.111318 -0.294922 0.091793 0.084 Uiso 1 1 calc R U . . .
H27K H 0.049884 -0.332445 0.065328 0.084 Uiso 1 1 calc R U . . .
H27L H 0.003365 -0.248879 0.103405 0.084 Uiso 1 1 calc R U . . .
C28D C 0.1209(14) -0.2763(13) -0.0376(9) 0.050 Uani 1 1 d . U . . .
H28J H 0.182375 -0.302084 -0.027663 0.075 Uiso 1 1 calc R U . . .
H28K H 0.120244 -0.240350 -0.070986 0.075 Uiso 1 1 calc R U . . .
H28L H 0.101117 -0.318836 -0.047829 0.075 Uiso 1 1 calc R U . . .
C29D C 0.0333(13) 0.2826(12) 0.0495(7) 0.028 Uani 1 1 d . U . . .
H29G H -0.029724 0.321670 0.062309 0.033 Uiso 1 1 calc DR U . . .
H29H H 0.059363 0.305588 0.015310 0.033 Uiso 1 1 calc R U . . .
C30D C 0.0245(15) 0.2626(13) 0.1742(9) 0.038 Uani 1 1 d . U . . .
C31D C 0.0593(16) 0.2441(14) 0.2282(9) 0.047 Uani 1 1 d . U . . .
H31D H 0.122226 0.225396 0.229944 0.056 Uiso 1 1 calc R U . . .
C32D C -0.0038(14) 0.2546(12) 0.2785(10) 0.053 Uani 1 1 d . U . . .
H32E H 0.015842 0.248375 0.315852 0.064 Uiso 1 1 calc R U . . .
C33D C -0.0976(16) 0.2746(14) 0.2754(10) 0.057 Uani 1 1 d . U . . .
H33D H -0.137864 0.276686 0.310255 0.069 Uiso 1 1 calc R U . . .
C34D C -0.1300(17) 0.2908(15) 0.2221(10) 0.064 Uani 1 1 d . U . . .
H34D H -0.191671 0.306096 0.217633 0.077 Uiso 1 1 calc R U . . .
C35D C -0.0661(16) 0.2826(15) 0.1793(8) 0.054 Uani 1 1 d . U . . .
H35D H -0.087372 0.292984 0.142496 0.065 Uiso 1 1 calc DR U . . .
C36D C 0.1068(11) 0.3662(11) 0.1207(7) 0.034 Uani 1 1 d D U . . .
C37D C 0.0500(13) 0.4216(10) 0.1650(8) 0.051 Uani 1 1 d D U . . .
H37D H 0.006707 0.407806 0.190430 0.062 Uiso 1 1 calc R U . . .
C38D C 0.0554(12) 0.4968(11) 0.1727(8) 0.050 Uani 1 1 d D U . . .
H38E H 0.014391 0.534290 0.202307 0.060 Uiso 1 1 calc R U . . .
C39D C 0.1202(11) 0.5175(11) 0.1375(7) 0.040 Uani 1 1 d D U . . .
H39D H 0.120370 0.570706 0.140089 0.048 Uiso 1 1 calc R U . . .
C40D C 0.1846(12) 0.4586(9) 0.0985(8) 0.042 Uani 1 1 d D U . . .
H40D H 0.233998 0.468781 0.077584 0.050 Uiso 1 1 calc R U . . .
C41D C 0.1770(12) 0.3846(10) 0.0900(8) 0.036 Uani 1 1 d D U . . .
H41D H 0.220968 0.345457 0.062459 0.043 Uiso 1 1 calc R U . . .
C42D C 0.4198(9) 0.1351(9) 0.0792(7) 0.035 Uani 1 1 d . U . . .
H42D H 0.420480 0.161752 0.040241 0.042 Uiso 1 1 calc DR U . . .
C43D C 0.4275(11) 0.0470(10) 0.0674(7) 0.034 Uani 1 1 d . U . . .
H43D H 0.422492 0.021783 0.106533 0.041 Uiso 1 1 calc R U . . .
C44D C 0.4969(7) 0.1381(8) 0.1053(5) 0.037 Uani 1 1 d G U . . .
C45D C 0.5192(8) 0.1021(8) 0.1584(5) 0.054 Uani 1 1 d G U . . .
H45D H 0.485529 0.073687 0.178969 0.065 Uiso 1 1 calc R U . . .
C46D C 0.5908(9) 0.1077(8) 0.1815(4) 0.067 Uani 1 1 d G U . . .
H46D H 0.606009 0.083079 0.217852 0.081 Uiso 1 1 calc R U . . .
C47D C 0.6401(7) 0.1493(8) 0.1515(5) 0.055 Uani 1 1 d G U . . .
H47D H 0.688992 0.153111 0.167282 0.067 Uiso 1 1 calc R U . . .
C48D C 0.6178(7) 0.1853(8) 0.0984(5) 0.052 Uani 1 1 d G U . . .
H48D H 0.651496 0.213752 0.077829 0.062 Uiso 1 1 calc R U . . .
C49D C 0.5462(7) 0.1797(8) 0.0753(4) 0.045 Uani 1 1 d G U . . .
H49D H 0.531016 0.204361 0.038945 0.054 Uiso 1 1 calc DR U . . .
C50D C 0.5182(7) -0.0066(8) 0.0341(5) 0.047 Uani 1 1 d G U . . .
C51D C 0.5787(9) -0.0729(8) 0.0606(5) 0.066 Uani 1 1 d G U . . .
H51D H 0.562769 -0.085398 0.099993 0.080 Uiso 1 1 calc R U . . .
C52D C 0.6624(9) -0.1208(8) 0.0294(6) 0.080 Uani 1 1 d G U . . .
H52D H 0.703754 -0.166081 0.047522 0.096 Uiso 1 1 calc R U . . .
C53D C 0.6857(8) -0.1025(9) -0.0282(6) 0.082 Uani 1 1 d G U . . .
H53D H 0.742890 -0.135228 -0.049547 0.099 Uiso 1 1 calc R U . . .
C54D C 0.6252(10) -0.0362(9) -0.0547(4) 0.076 Uani 1 1 d G U . . .
H54D H 0.641043 -0.023691 -0.094146 0.092 Uiso 1 1 calc R U . . .
C55D C 0.5414(8) 0.0117(7) -0.0236(5) 0.060 Uani 1 1 d G U . . .
H55D H 0.500058 0.056993 -0.041676 0.072 Uiso 1 1 calc R U . . .
O4A O 0.9988(9) 0.5331(10) 0.4040(6) 0.096(4) Uani 1 1 d D U . . .
C56A C 0.9591(13) 0.6100(12) 0.4916(6) 0.074(4) Uani 1 1 d D U . . .
H56A H 0.998565 0.638586 0.477077 0.111 Uiso 1 1 calc R U . . .
H56B H 0.994105 0.559079 0.510141 0.111 Uiso 1 1 calc R U . . .
H56C H 0.909171 0.645282 0.520323 0.111 Uiso 1 1 calc R U . . .
C57A C 0.9216(10) 0.5903(13) 0.4411(8) 0.093(4) Uani 1 1 d D U . . .
H57A H 0.877825 0.565358 0.455265 0.112 Uiso 1 1 calc R U . . .
H57B H 0.890775 0.640531 0.419527 0.112 Uiso 1 1 calc R U . . .
C58A C 0.9679(13) 0.5146(15) 0.3527(8) 0.105(5) Uani 1 1 d D U . . .
H58A H 0.948886 0.562642 0.327091 0.126 Uiso 1 1 calc R U . . .
H58B H 0.916316 0.498143 0.364242 0.126 Uiso 1 1 calc R U . . .
C59A C 1.0492(16) 0.4442(15) 0.3220(9) 0.116(7) Uani 1 1 d D U . . .
H59A H 1.082778 0.408419 0.351319 0.174 Uiso 1 1 calc R U . . .
H59B H 1.088691 0.465989 0.297099 0.174 Uiso 1 1 calc R U . . .
H59C H 1.028938 0.412790 0.297831 0.174 Uiso 1 1 calc R U . . .
O4B O 0.4840(7) 0.5102(8) 0.8402(5) 0.075(3) Uani 1 1 d D U . . .
C56B C 0.6393(8) 0.4506(15) 0.8043(9) 0.092(5) Uani 1 1 d D U . . .
H56D H 0.648235 0.428840 0.843563 0.138 Uiso 1 1 calc R U . . .
H56E H 0.643753 0.504070 0.801807 0.138 Uiso 1 1 calc R U . . .
H56F H 0.685997 0.412545 0.775108 0.138 Uiso 1 1 calc R U . . .
C57B C 0.5476(9) 0.4601(14) 0.7924(8) 0.090(4) Uani 1 1 d D U . . .
H57C H 0.534960 0.487129 0.754529 0.107 Uiso 1 1 calc R U . . .
H57D H 0.543827 0.405918 0.791119 0.107 Uiso 1 1 calc R U . . .
C58B C 0.3954(8) 0.5146(12) 0.8346(8) 0.074(4) Uani 1 1 d D U . . .
H58C H 0.392537 0.460253 0.841551 0.089 Uiso 1 1 calc R U . . .
H58D H 0.380995 0.532058 0.794846 0.089 Uiso 1 1 calc R U . . .
C59B C 0.3301(8) 0.5759(11) 0.8796(8) 0.066(4) Uani 1 1 d D U . . .
H59D H 0.348586 0.621807 0.882077 0.099 Uiso 1 1 calc R U . . .
H59E H 0.329693 0.549855 0.917851 0.099 Uiso 1 1 calc R U . . .
H59F H 0.269355 0.596312 0.868492 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A N2A 2.150(14) . ?
Ru1A N1A 2.166(14) . ?
Ru1A P1A 2.182(4) . ?
Ru1A P2A 2.267(5) . ?
Ru1A Cl1A 2.394(4) . ?
Ru1A Cl2A 2.389(4) . ?
P1A O3A 1.618(13) . ?
P1A O1A 1.633(11) . ?
P1A O2A 1.652(12) . ?
P2A C29A 1.841(18) . ?
P2A C30A 1.812(16) . ?
P2A C36A 1.852(19) . ?
O1A C1A 1.414(19) . ?
O2A C8A 1.41(2) . ?
O3A C29A 1.48(2) . ?
N1A C42A 1.47(2) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N2A C43A 1.528(18) . ?
N2A H2A1 0.9100 . ?
N2A H2A2 0.9100 . ?
C1A C6A 1.36(2) . ?
C1A C2A 1.35(2) . ?
C2A C13A 1.47(3) . ?
C2A C3A 1.48(2) . ?
C3A C4A 1.46(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.38(3) . ?
C4A C17A 1.51(3) . ?
C5A C6A 1.43(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.470(11) . ?
C7A C8A 1.44(2) . ?
C7A C12A 1.42(2) . ?
C8A C9A 1.39(2) . ?
C9A C10A 1.35(2) . ?
C9A C21A 1.48(2) . ?
C10A C11A 1.41(2) . ?
C10A H10A 0.9500 . ?
C11A C25A 1.47(3) . ?
C11A C12A 1.42(2) . ?
C12A H12A 0.9500 . ?
C13A C16A 1.48(3) . ?
C13A C14A 1.43(2) . ?
C13A C15A 1.65(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C19A 1.48(3) . ?
C17A C20A 1.55(3) . ?
C17A C18A 1.46(3) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.52(2) . ?
C21A C24A 1.56(2) . ?
C21A C23A 1.64(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C28A 1.54(3) . ?
C25A C27A 1.55(3) . ?
C25A C26A 1.54(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.399(7) . ?
C30A C35A 1.396(7) . ?
C31A C32A 1.398(7) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.396(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.393(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.397(7) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.34(3) . ?
C36A C41A 1.41(3) . ?
C37A C38A 1.39(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.35(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.33(3) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.51(2) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.53(2) . ?
C42A C44A 1.521(13) . ?
C42A H42A 1.0000 . ?
C43A C50A 1.501(18) . ?
C43A H43A 1.0000 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.3900 . ?
C50A C55A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
Ru1B N2B 2.133(14) . ?
Ru1B N1B 2.176(13) . ?
Ru1B P1B 2.178(5) . ?
Ru1B P2B 2.265(5) . ?
Ru1B Cl1B 2.398(5) . ?
Ru1B Cl2B 2.414(5) . ?
P1B O3B 1.570(11) . ?
P1B O2B 1.613(14) . ?
P1B O1B 1.619(12) . ?
P2B C29B 1.814(17) . ?
P2B C36B 1.846(19) . ?
P2B C30B 1.88(2) . ?
O1B C1B 1.35(2) . ?
O2B C8B 1.43(2) . ?
O3B C29B 1.492(19) . ?
N1B C42B 1.511(19) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N2B C43B 1.514(7) . ?
N2B H2B1 0.9100 . ?
N2B H2B2 0.9100 . ?
C1B C2B 1.38(2) . ?
C1B C6B 1.43(2) . ?
C2B C3B 1.40(2) . ?
C2B C13B 1.50(2) . ?
C3B C4B 1.33(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.35(2) . ?
C4B C17B 1.55(2) . ?
C5B C6B 1.38(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.489(11) . ?
C7B C12B 1.40(2) . ?
C7B C8B 1.41(2) . ?
C8B C9B 1.34(2) . ?
C9B C10B 1.41(2) . ?
C9B C21B 1.53(2) . ?
C10B C11B 1.40(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.47(2) . ?
C11B C25B 1.50(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.54(2) . ?
C13B C16B 1.60(2) . ?
C13B C15B 1.60(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.55(2) . ?
C17B C20B 1.56(2) . ?
C17B C19B 1.62(3) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C24B 1.52(3) . ?
C21B C23B 1.56(2) . ?
C21B C22B 1.59(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.53(3) . ?
C25B C27B 1.65(3) . ?
C25B C28B 1.47(3) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C35B 1.28(3) . ?
C30B C31B 1.44(3) . ?
C31B C32B 1.32(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.45(3) . ?
C32B H32C 0.9500 . ?
C33B C34B 1.36(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.43(3) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.40(3) . ?
C36B C41B 1.43(2) . ?
C37B C38B 1.36(3) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.40(3) . ?
C38B H38C 0.9500 . ?
C39B C40B 1.35(2) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.41(3) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
C42B C44B 1.522(16) . ?
C42B C43B 1.505(7) . ?
C42B H42B 1.0000 . ?
C43B C50B 1.517(7) . ?
C43B H43B 1.0000 . ?
C44B C45B 1.3900 . ?
C44B C49B 1.3900 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B H49B 0.9500 . ?
C50B C51B 1.3900 . ?
C50B C55B 1.3900 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
Ru1C N1C 2.182(14) . ?
Ru1C P1C 2.186(5) . ?
Ru1C N2C 2.203(13) . ?
Ru1C P2C 2.257(5) . ?
Ru1C Cl2C 2.399(5) . ?
Ru1C Cl1C 2.400(5) . ?
P1C O2C 1.600(12) . ?
P1C O1C 1.636(12) . ?
P1C O3C 1.666(11) . ?
P2C C30C 1.815(18) . ?
P2C C36C 1.814(16) . ?
P2C C29C 1.870(18) . ?
O1C C1C 1.37(2) . ?
O2C C8C 1.405(19) . ?
O3C C29C 1.40(2) . ?
N1C C42C 1.46(2) . ?
N1C H1C1 0.9100 . ?
N1C H1C2 0.9100 . ?
N2C C43C 1.45(2) . ?
N2C H2C1 0.9100 . ?
N2C H2C2 0.9100 . ?
C1C C6C 1.38(2) . ?
C1C C2C 1.47(2) . ?
C2C C3C 1.38(2) . ?
C2C C13C 1.54(2) . ?
C3C C4C 1.40(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.29(2) . ?
C4C C17C 1.56(2) . ?
C5C C6C 1.41(2) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.478(11) . ?
C7C C12C 1.40(2) . ?
C7C C8C 1.38(2) . ?
C8C C9C 1.46(2) . ?
C9C C10C 1.39(3) . ?
C9C C21C 1.54(3) . ?
C10C C11C 1.47(3) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.43(3) . ?
C11C C25C 1.54(3) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.47(2) . ?
C13C C16C 1.57(3) . ?
C13C C15C 1.56(2) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C C19C 1.60(2) . ?
C17C C20C 1.44(2) . ?
C17C C18C 1.54(2) . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C C23C 1.52(3) . ?
C21C C22C 1.47(3) . ?
C21C C24C 1.61(3) . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C C26C 1.503(7) . ?
C25C C28C 1.507(7) . ?
C25C C27C 1.508(7) . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C C35C 1.34(2) . ?
C30C C31C 1.42(2) . ?
C31C C32C 1.40(2) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.38(2) . ?
C32C H32D 0.9500 . ?
C33C C34C 1.41(2) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.40(2) . ?
C34C H34C 0.9500 . ?
C35C H35C 0.9500 . ?
C36C C41C 1.36(2) . ?
C36C C37C 1.45(2) . ?
C37C C38C 1.32(2) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.39(2) . ?
C38C H38D 0.9500 . ?
C39C C40C 1.31(2) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.43(2) . ?
C40C H40C 0.9500 . ?
C41C H41C 0.9500 . ?
C42C C43C 1.51(2) . ?
C42C C44C 1.534(18) . ?
C42C H42C 1.0000 . ?
C43C C50C 1.562(18) . ?
C43C H43C 1.0000 . ?
C44C C45C 1.3900 . ?
C44C C49C 1.3900 . ?
C45C C46C 1.3900 . ?
C45C H45C 0.9500 . ?
C46C C47C 1.3900 . ?
C46C H46C 0.9500 . ?
C47C C48C 1.3900 . ?
C47C H47C 0.9500 . ?
C48C C49C 1.3900 . ?
C48C H48C 0.9500 . ?
C49C H49C 0.9500 . ?
C50C C51C 1.3900 . ?
C50C C55C 1.3900 . ?
C51C C52C 1.3900 . ?
C51C H51C 0.9500 . ?
C52C C53C 1.3900 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.3900 . ?
C53C H53C 0.9500 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C H55C 0.9500 . ?
Ru1D P1D 2.190(5) . ?
Ru1D N1D 2.182(15) . ?
Ru1D N2D 2.195(15) . ?
Ru1D P2D 2.262(6) . ?
Ru1D Cl2D 2.382(5) . ?
Ru1D Cl1D 2.402(5) . ?
P1D O2D 1.574(12) . ?
P1D O1D 1.603(12) . ?
P1D O3D 1.612(13) . ?
P2D C30D 1.80(2) . ?
P2D C36D 1.844(18) . ?
P2D C29D 1.865(17) . ?
O1D C1D 1.41(2) . ?
O2D C8D 1.362(19) . ?
O3D C29D 1.40(2) . ?
N1D C42D 1.50(2) . ?
N1D H1D1 0.9100 . ?
N1D H1D2 0.9100 . ?
N2D C43D 1.46(2) . ?
N2D H2D1 0.9100 . ?
N2D H2D2 0.9100 . ?
C1D C2D 1.39(2) . ?
C1D C6D 1.36(2) . ?
C2D C3D 1.50(2) . ?
C2D C13D 1.59(2) . ?
C3D C4D 1.35(2) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.38(2) . ?
C4D C17D 1.58(2) . ?
C5D C6D 1.38(2) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.505(11) . ?
C7D C12D 1.33(2) . ?
C7D C8D 1.47(2) . ?
C8D C9D 1.49(2) . ?
C9D C10D 1.32(2) . ?
C9D C21D 1.65(2) . ?
C10D C11D 1.33(2) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.38(2) . ?
C11D C25D 1.53(3) . ?
C12D H12D 0.9500 . ?
C13D C16D 1.45(2) . ?
C13D C14D 1.52(3) . ?
C13D C15D 1.57(2) . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D C20D 1.53(2) . ?
C17D C18D 1.51(2) . ?
C17D C19D 1.54(2) . ?
C18D H18J 0.9800 . ?
C18D H18K 0.9800 . ?
C18D H18L 0.9800 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D C22D 1.44(2) . ?
C21D C24D 1.57(2) . ?
C21D C23D 1.65(2) . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D C28D 1.48(3) . ?
C25D C26D 1.65(3) . ?
C25D C27D 1.69(3) . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27D H27J 0.9800 . ?
C27D H27K 0.9800 . ?
C27D H27L 0.9800 . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D H29G 0.9900 . ?
C29D H29H 0.9900 . ?
C30D C35D 1.36(3) . ?
C30D C31D 1.42(3) . ?
C31D C32D 1.39(3) . ?
C31D H31D 0.9500 . ?
C32D C33D 1.44(3) . ?
C32D H32E 0.9500 . ?
C33D C34D 1.39(3) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.29(3) . ?
C34D H34D 0.9500 . ?
C35D H35D 0.9500 . ?
C36D C41D 1.395(7) . ?
C36D C37D 1.394(7) . ?
C37D C38D 1.393(7) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.391(7) . ?
C38D H38E 0.9500 . ?
C39D C40D 1.387(7) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.393(7) . ?
C40D H40D 0.9500 . ?
C41D H41D 0.9500 . ?
C42D C44D 1.491(13) . ?
C42D C43D 1.55(2) . ?
C42D H42D 1.0000 . ?
C43D C50D 1.508(19) . ?
C43D H43D 1.0000 . ?
C44D C45D 1.3900 . ?
C44D C49D 1.3900 . ?
C45D C46D 1.3900 . ?
C45D H45D 0.9500 . ?
C46D C47D 1.3900 . ?
C46D H46D 0.9500 . ?
C47D C48D 1.3900 . ?
C47D H47D 0.9500 . ?
C48D C49D 1.3900 . ?
C48D H48D 0.9500 . ?
C49D H49D 0.9500 . ?
C50D C51D 1.3900 . ?
C50D C55D 1.3900 . ?
C51D C52D 1.3900 . ?
C51D H51D 0.9500 . ?
C52D C53D 1.3900 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.3900 . ?
C53D H53D 0.9500 . ?
C54D C55D 1.3900 . ?
C54D H54D 0.9500 . ?
C55D H55D 0.9500 . ?
O4A C57A 1.440(7) . ?
O4A C58A 1.450(7) . ?
C56A C57A 1.507(7) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.514(8) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
O4B C58B 1.436(7) . ?
O4B C57B 1.444(7) . ?
C56B C57B 1.500(7) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.495(7) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B H59D 0.9795 . ?
C59B H59E 0.9802 . ?
C59B H59F 0.9807 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Ru1A N1A 78.2(5) . . ?
N2A Ru1A P1A 99.7(4) . . ?
N1A Ru1A P1A 177.4(4) . . ?
N2A Ru1A P2A 179.2(4) . . ?
N1A Ru1A P2A 101.1(4) . . ?
P1A Ru1A P2A 80.97(17) . . ?
N2A Ru1A Cl1A 82.5(4) . . ?
N1A Ru1A Cl1A 84.7(4) . . ?
P1A Ru1A Cl1A 96.55(16) . . ?
P2A Ru1A Cl1A 97.70(18) . . ?
N2A Ru1A Cl2A 88.0(4) . . ?
N1A Ru1A Cl2A 85.3(4) . . ?
P1A Ru1A Cl2A 93.08(16) . . ?
P2A Ru1A Cl2A 91.66(18) . . ?
Cl1A Ru1A Cl2A 167.50(17) . . ?
O3A P1A O1A 102.1(6) . . ?
O3A P1A O2A 94.4(6) . . ?
O1A P1A O2A 102.7(6) . . ?
O3A P1A Ru1A 114.1(5) . . ?
O1A P1A Ru1A 114.7(4) . . ?
O2A P1A Ru1A 125.0(5) . . ?
C29A P2A C30A 103.7(8) . . ?
C29A P2A C36A 103.7(9) . . ?
C30A P2A C36A 101.1(7) . . ?
C29A P2A Ru1A 102.7(6) . . ?
C30A P2A Ru1A 122.9(5) . . ?
C36A P2A Ru1A 120.2(6) . . ?
C1A O1A P1A 131.3(10) . . ?
C8A O2A P1A 119.1(10) . . ?
C29A O3A P1A 115.2(10) . . ?
C42A N1A Ru1A 112.7(9) . . ?
C42A N1A H1A1 109.1 . . ?
Ru1A N1A H1A1 109.1 . . ?
C42A N1A H1A2 109.1 . . ?
Ru1A N1A H1A2 109.1 . . ?
H1A1 N1A H1A2 107.8 . . ?
C43A N2A Ru1A 110.9(9) . . ?
C43A N2A H2A1 109.5 . . ?
Ru1A N2A H2A1 109.5 . . ?
C43A N2A H2A2 109.5 . . ?
Ru1A N2A H2A2 109.5 . . ?
H2A1 N2A H2A2 108.1 . . ?
C6A C1A C2A 130.0(15) . . ?
C6A C1A O1A 118.9(13) . . ?
C2A C1A O1A 111.0(15) . . ?
C1A C2A C13A 132.4(15) . . ?
C1A C2A C3A 111.9(16) . . ?
C13A C2A C3A 115.2(14) . . ?
C4A C3A C2A 123.4(15) . . ?
C4A C3A H3A 118.3 . . ?
C2A C3A H3A 118.3 . . ?
C5A C4A C3A 114.6(17) . . ?
C5A C4A C17A 125.5(19) . . ?
C3A C4A C17A 119.9(17) . . ?
C6A C5A C4A 124.3(19) . . ?
C6A C5A H5A 117.9 . . ?
C4A C5A H5A 117.9 . . ?
C7A C6A C1A 131.5(15) . . ?
C7A C6A C5A 113.1(16) . . ?
C1A C6A C5A 115.3(14) . . ?
C6A C7A C8A 122.9(16) . . ?
C6A C7A C12A 120.2(15) . . ?
C8A C7A C12A 116.7(14) . . ?
C9A C8A O2A 122.1(14) . . ?
C9A C8A C7A 123.0(16) . . ?
O2A C8A C7A 114.9(13) . . ?
C10A C9A C8A 113.5(15) . . ?
C10A C9A C21A 123.4(15) . . ?
C8A C9A C21A 122.4(16) . . ?
C9A C10A C11A 130.6(16) . . ?
C9A C10A H10A 114.7 . . ?
C11A C10A H10A 114.7 . . ?
C10A C11A C25A 126.2(16) . . ?
C10A C11A C12A 112.5(16) . . ?
C25A C11A C12A 121.2(16) . . ?
C7A C12A C11A 122.2(16) . . ?
C7A C12A H12A 118.9 . . ?
C11A C12A H12A 118.9 . . ?
C16A C13A C14A 109.2(16) . . ?
C16A C13A C2A 111.4(16) . . ?
C14A C13A C2A 115.2(16) . . ?
C16A C13A C15A 111.3(16) . . ?
C14A C13A C15A 108.6(15) . . ?
C2A C13A C15A 100.9(14) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C4A C17A C19A 109.2(17) . . ?
C4A C17A C20A 105.2(18) . . ?
C19A C17A C20A 97.9(17) . . ?
C4A C17A C18A 110.9(17) . . ?
C19A C17A C18A 113(2) . . ?
C20A C17A C18A 119.2(17) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C9A C21A C22A 119.5(13) . . ?
C9A C21A C24A 111.0(14) . . ?
C22A C21A C24A 108.2(14) . . ?
C9A C21A C23A 103.8(14) . . ?
C22A C21A C23A 104.5(15) . . ?
C24A C21A C23A 109.1(13) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C11A C25A C28A 111.1(17) . . ?
C11A C25A C27A 111.9(17) . . ?
C28A C25A C27A 105.5(16) . . ?
C11A C25A C26A 116.3(16) . . ?
C28A C25A C26A 104.5(17) . . ?
C27A C25A C26A 106.8(16) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O3A C29A P2A 106.0(11) . . ?
O3A C29A H29A 110.5 . . ?
P2A C29A H29A 110.5 . . ?
O3A C29A H29B 110.5 . . ?
P2A C29A H29B 110.5 . . ?
H29A C29A H29B 108.7 . . ?
C31A C30A C35A 117.4(15) . . ?
C31A C30A P2A 119.8(11) . . ?
C35A C30A P2A 122.1(10) . . ?
C30A C31A C32A 120.9(16) . . ?
C30A C31A H31A 119.6 . . ?
C32A C31A H31A 119.6 . . ?
C33A C32A C31A 119.2(17) . . ?
C33A C32A H32A 120.4 . . ?
C31A C32A H32A 120.4 . . ?
C34A C33A C32A 121.0(17) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C33A C34A C35A 117.5(16) . . ?
C33A C34A H34A 121.2 . . ?
C35A C34A H34A 121.2 . . ?
C34A C35A C30A 122.8(15) . . ?
C34A C35A H35A 118.6 . . ?
C30A C35A H35A 118.6 . . ?
C37A C36A C41A 123.1(18) . . ?
C37A C36A P2A 117.6(15) . . ?
C41A C36A P2A 119.0(14) . . ?
C36A C37A C38A 125(2) . . ?
C36A C37A H37A 117.7 . . ?
C38A C37A H37A 117.7 . . ?
C37A C38A C39A 117(2) . . ?
C37A C38A H38A 121.7 . . ?
C39A C38A H38A 121.7 . . ?
C40A C39A C38A 120.9(19) . . ?
C40A C39A H39A 119.6 . . ?
C38A C39A H39A 119.6 . . ?
C39A C40A C41A 125.5(18) . . ?
C39A C40A H40A 117.3 . . ?
C41A C40A H40A 117.3 . . ?
C36A C41A C40A 109.4(18) . . ?
C36A C41A H41A 125.3 . . ?
C40A C41A H41A 125.3 . . ?
N1A C42A C43A 107.2(11) . . ?
N1A C42A C44A 111.0(12) . . ?
C43A C42A C44A 111.0(12) . . ?
N1A C42A H42A 109.2 . . ?
C43A C42A H42A 109.2 . . ?
C44A C42A H42A 109.2 . . ?
C50A C43A C42A 111.4(12) . . ?
C50A C43A N2A 113.6(12) . . ?
C42A C43A N2A 106.1(12) . . ?
C50A C43A H43A 108.5 . . ?
C42A C43A H43A 108.5 . . ?
N2A C43A H43A 108.5 . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C42A 124.3(7) . . ?
C49A C44A C42A 115.6(7) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
C51A C50A C55A 120.0 . . ?
C51A C50A C43A 120.7(9) . . ?
C55A C50A C43A 119.3(9) . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C50A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
N2B Ru1B N1B 79.8(5) . . ?
N2B Ru1B P1B 100.5(4) . . ?
N1B Ru1B P1B 175.8(4) . . ?
N2B Ru1B P2B 176.8(4) . . ?
N1B Ru1B P2B 99.0(4) . . ?
P1B Ru1B P2B 80.50(18) . . ?
N2B Ru1B Cl1B 84.1(4) . . ?
N1B Ru1B Cl1B 86.6(4) . . ?
P1B Ru1B Cl1B 97.55(17) . . ?
P2B Ru1B Cl1B 98.83(18) . . ?
N2B Ru1B Cl2B 86.3(4) . . ?
N1B Ru1B Cl2B 84.5(4) . . ?
P1B Ru1B Cl2B 91.39(17) . . ?
P2B Ru1B Cl2B 90.63(17) . . ?
Cl1B Ru1B Cl2B 167.92(16) . . ?
O3B P1B O2B 95.8(7) . . ?
O3B P1B O1B 99.7(6) . . ?
O2B P1B O1B 100.7(7) . . ?
O3B P1B Ru1B 113.2(5) . . ?
O2B P1B Ru1B 125.4(5) . . ?
O1B P1B Ru1B 117.3(5) . . ?
C29B P2B C36B 104.3(8) . . ?
C29B P2B C30B 103.3(8) . . ?
C36B P2B C30B 100.6(9) . . ?
C29B P2B Ru1B 102.6(6) . . ?
C36B P2B Ru1B 121.3(6) . . ?
C30B P2B Ru1B 122.3(7) . . ?
C1B O1B P1B 132.4(12) . . ?
C8B O2B P1B 116.1(11) . . ?
C29B O3B P1B 117.6(9) . . ?
C42B N1B Ru1B 109.5(8) . . ?
C42B N1B H1B1 109.8 . . ?
Ru1B N1B H1B1 109.8 . . ?
C42B N1B H1B2 109.8 . . ?
Ru1B N1B H1B2 109.8 . . ?
H1B1 N1B H1B2 108.2 . . ?
C43B N2B Ru1B 110.0(8) . . ?
C43B N2B H2B1 109.7 . . ?
Ru1B N2B H2B1 109.7 . . ?
C43B N2B H2B2 109.7 . . ?
Ru1B N2B H2B2 109.7 . . ?
H2B1 N2B H2B2 108.2 . . ?
O1B C1B C2B 119.0(15) . . ?
O1B C1B C6B 122.1(16) . . ?
C2B C1B C6B 118.8(15) . . ?
C1B C2B C3B 117.7(16) . . ?
C1B C2B C13B 120.4(14) . . ?
C3B C2B C13B 121.8(15) . . ?
C4B C3B C2B 124.3(17) . . ?
C4B C3B H3B 117.9 . . ?
C2B C3B H3B 117.9 . . ?
C3B C4B C5B 117.2(17) . . ?
C3B C4B C17B 123.2(17) . . ?
C5B C4B C17B 119.6(16) . . ?
C4B C5B C6B 123.5(16) . . ?
C4B C5B H5B 118.2 . . ?
C6B C5B H5B 118.2 . . ?
C5B C6B C1B 118.1(14) . . ?
C5B C6B C7B 118.7(16) . . ?
C1B C6B C7B 123.1(16) . . ?
C12B C7B C8B 117.9(15) . . ?
C12B C7B C6B 115.9(15) . . ?
C8B C7B C6B 124.8(16) . . ?
C9B C8B C7B 124.4(16) . . ?
C9B C8B O2B 123.2(15) . . ?
C7B C8B O2B 112.4(15) . . ?
C8B C9B C10B 115.8(15) . . ?
C8B C9B C21B 129.9(15) . . ?
C10B C9B C21B 113.8(15) . . ?
C11B C10B C9B 125.9(17) . . ?
C11B C10B H10B 117.0 . . ?
C9B C10B H10B 117.0 . . ?
C10B C11B C12B 113.8(16) . . ?
C10B C11B C25B 125.8(17) . . ?
C12B C11B C25B 120.0(16) . . ?
C7B C12B C11B 121.0(15) . . ?
C7B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
C2B C13B C14B 114.7(16) . . ?
C2B C13B C16B 112.6(14) . . ?
C14B C13B C16B 98.8(13) . . ?
C2B C13B C15B 106.2(13) . . ?
C14B C13B C15B 111.0(14) . . ?
C16B C13B C15B 113.6(14) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B C4B 110.6(15) . . ?
C18B C17B C20B 104.5(15) . . ?
C4B C17B C20B 111.8(15) . . ?
C18B C17B C19B 129.3(17) . . ?
C4B C17B C19B 103.3(14) . . ?
C20B C17B C19B 96.3(14) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C24B C21B C9B 113.1(15) . . ?
C24B C21B C23B 109.6(16) . . ?
C9B C21B C23B 107.1(13) . . ?
C24B C21B C22B 110.6(14) . . ?
C9B C21B C22B 112.9(14) . . ?
C23B C21B C22B 102.9(13) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C27B 106.6(16) . . ?
C26B C25B C28B 116.1(16) . . ?
C27B C25B C28B 101.3(15) . . ?
C26B C25B C11B 108.9(15) . . ?
C27B C25B C11B 105.6(16) . . ?
C28B C25B C11B 116.9(17) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O3B C29B P2B 107.3(10) . . ?
O3B C29B H29C 110.3 . . ?
P2B C29B H29C 110.3 . . ?
O3B C29B H29D 110.3 . . ?
P2B C29B H29D 110.3 . . ?
H29C C29B H29D 108.5 . . ?
C35B C30B C31B 119.5(19) . . ?
C35B C30B P2B 123.0(17) . . ?
C31B C30B P2B 117.1(15) . . ?
C32B C31B C30B 120(2) . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120(2) . . ?
C31B C32B H32C 119.8 . . ?
C33B C32B H32C 119.8 . . ?
C34B C33B C32B 118(2) . . ?
C34B C33B H33B 120.8 . . ?
C32B C33B H33B 120.8 . . ?
C33B C34B C35B 118(2) . . ?
C33B C34B H34B 121.0 . . ?
C35B C34B H34B 121.0 . . ?
C30B C35B C34B 123(2) . . ?
C30B C35B H35B 118.6 . . ?
C34B C35B H35B 118.6 . . ?
C37B C36B C41B 120.6(17) . . ?
C37B C36B P2B 117.7(14) . . ?
C41B C36B P2B 121.4(14) . . ?
C38B C37B C36B 119.3(19) . . ?
C38B C37B H37B 120.4 . . ?
C36B C37B H37B 120.4 . . ?
C37B C38B C39B 123(2) . . ?
C37B C38B H38C 118.4 . . ?
C39B C38B H38C 118.4 . . ?
C40B C39B C38B 114.8(19) . . ?
C40B C39B H39B 122.6 . . ?
C38B C39B H39B 122.6 . . ?
C39B C40B C41B 126.5(18) . . ?
C39B C40B H40B 116.7 . . ?
C41B C40B H40B 116.7 . . ?
C40B C41B C36B 114.5(17) . . ?
C40B C41B H41B 122.7 . . ?
C36B C41B H41B 122.7 . . ?
C44B C42B C43B 112.4(11) . . ?
C44B C42B N1B 111.9(11) . . ?
C43B C42B N1B 107.4(10) . . ?
C44B C42B H42B 108.3 . . ?
C43B C42B H42B 108.3 . . ?
N1B C42B H42B 108.3 . . ?
C42B C43B N2B 107.4(11) . . ?
C42B C43B C50B 114.3(11) . . ?
N2B C43B C50B 113.7(10) . . ?
C42B C43B H43B 107.0 . . ?
N2B C43B H43B 107.0 . . ?
C50B C43B H43B 107.0 . . ?
C45B C44B C49B 120.0 . . ?
C45B C44B C42B 124.7(9) . . ?
C49B C44B C42B 115.3(9) . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B C49B C44B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C44B C49B H49B 120.0 . . ?
C51B C50B C55B 120.0 . . ?
C51B C50B C43B 118.8(9) . . ?
C55B C50B C43B 121.0(9) . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C50B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C50B C55B H55B 120.0 . . ?
N1C Ru1C P1C 178.1(4) . . ?
N1C Ru1C N2C 77.6(5) . . ?
P1C Ru1C N2C 100.9(4) . . ?
N1C Ru1C P2C 100.6(4) . . ?
P1C Ru1C P2C 80.81(17) . . ?
N2C Ru1C P2C 175.3(4) . . ?
N1C Ru1C Cl2C 85.1(4) . . ?
P1C Ru1C Cl2C 95.93(16) . . ?
N2C Ru1C Cl2C 85.4(4) . . ?
P2C Ru1C Cl2C 98.84(17) . . ?
N1C Ru1C Cl1C 87.7(4) . . ?
P1C Ru1C Cl1C 90.97(17) . . ?
N2C Ru1C Cl1C 84.4(4) . . ?
P2C Ru1C Cl1C 91.23(17) . . ?
Cl2C Ru1C Cl1C 168.57(16) . . ?
O2C P1C O1C 102.2(6) . . ?
O2C P1C O3C 101.1(6) . . ?
O1C P1C O3C 96.2(6) . . ?
O2C P1C Ru1C 115.3(5) . . ?
O1C P1C Ru1C 125.4(4) . . ?
O3C P1C Ru1C 112.6(4) . . ?
C30C P2C C36C 101.8(8) . . ?
C30C P2C C29C 104.4(8) . . ?
C36C P2C C29C 104.5(7) . . ?
C30C P2C Ru1C 122.2(6) . . ?
C36C P2C Ru1C 120.9(5) . . ?
C29C P2C Ru1C 100.6(6) . . ?
C1C O1C P1C 114.5(11) . . ?
C8C O2C P1C 130.3(11) . . ?
C29C O3C P1C 114.9(10) . . ?
C42C N1C Ru1C 109.3(10) . . ?
C42C N1C H1C1 109.8 . . ?
Ru1C N1C H1C1 109.8 . . ?
C42C N1C H1C2 109.8 . . ?
Ru1C N1C H1C2 109.8 . . ?
H1C1 N1C H1C2 108.3 . . ?
C43C N2C Ru1C 110.8(10) . . ?
C43C N2C H2C1 109.5 . . ?
Ru1C N2C H2C1 109.5 . . ?
C43C N2C H2C2 109.5 . . ?
Ru1C N2C H2C2 109.5 . . ?
H2C1 N2C H2C2 108.1 . . ?
O1C C1C C6C 120.0(15) . . ?
O1C C1C C2C 118.9(14) . . ?
C6C C1C C2C 121.0(15) . . ?
C3C C2C C1C 114.3(16) . . ?
C3C C2C C13C 120.8(16) . . ?
C1C C2C C13C 124.7(15) . . ?
C2C C3C C4C 122.7(17) . . ?
C2C C3C H3C 118.6 . . ?
C4C C3C H3C 118.6 . . ?
C5C C4C C3C 119.8(17) . . ?
C5C C4C C17C 120.6(16) . . ?
C3C C4C C17C 119.4(16) . . ?
C4C C5C C6C 123.5(16) . . ?
C4C C5C H5C 118.3 . . ?
C6C C5C H5C 118.3 . . ?
C7C C6C C5C 120.9(14) . . ?
C7C C6C C1C 121.9(15) . . ?
C5C C6C C1C 116.9(14) . . ?
C6C C7C C12C 113.1(15) . . ?
C6C C7C C8C 126.9(15) . . ?
C12C C7C C8C 119.7(14) . . ?
C7C C8C O2C 120.8(14) . . ?
C7C C8C C9C 123.5(15) . . ?
O2C C8C C9C 115.2(14) . . ?
C10C C9C C8C 115.6(17) . . ?
C10C C9C C21C 120.4(17) . . ?
C8C C9C C21C 123.6(15) . . ?
C9C C10C C11C 122.3(19) . . ?
C9C C10C H10C 118.8 . . ?
C11C C10C H10C 118.8 . . ?
C12C C11C C10C 117.3(17) . . ?
C12C C11C C25C 119.6(16) . . ?
C10C C11C C25C 122.8(16) . . ?
C7C C12C C11C 120.5(17) . . ?
C7C C12C H12C 119.7 . . ?
C11C C12C H12C 119.7 . . ?
C14C C13C C16C 108.1(15) . . ?
C14C C13C C2C 117.8(16) . . ?
C16C C13C C2C 108.1(15) . . ?
C14C C13C C15C 106.1(14) . . ?
C16C C13C C15C 107.7(16) . . ?
C2C C13C C15C 108.7(14) . . ?
C13C C14C H14G 109.5 . . ?
C13C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C13C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C13C C15C H15G 109.5 . . ?
C13C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C13C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C4C C17C C19C 108.5(15) . . ?
C4C C17C C20C 112.0(15) . . ?
C19C C17C C20C 107.9(14) . . ?
C4C C17C C18C 113.5(14) . . ?
C19C C17C C18C 94.8(13) . . ?
C20C C17C C18C 118.2(17) . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C23C C21C C22C 118.6(16) . . ?
C23C C21C C9C 109.5(16) . . ?
C22C C21C C9C 109.9(17) . . ?
C23C C21C C24C 95.7(15) . . ?
C22C C21C C24C 111.6(15) . . ?
C9C C21C C24C 110.7(14) . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C26C C25C C28C 108.8(10) . . ?
C26C C25C C27C 108.5(9) . . ?
C28C C25C C27C 107.6(9) . . ?
C26C C25C C11C 113.2(16) . . ?
C28C C25C C11C 107.1(14) . . ?
C27C C25C C11C 111.5(15) . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C25C C28C H28G 109.5 . . ?
C25C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C25C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
O3C C29C P2C 109.2(11) . . ?
O3C C29C H29E 109.8 . . ?
P2C C29C H29E 109.8 . . ?
O3C C29C H29F 109.8 . . ?
P2C C29C H29F 109.8 . . ?
H29E C29C H29F 108.3 . . ?
C35C C30C C31C 116.6(17) . . ?
C35C C30C P2C 125.0(14) . . ?
C31C C30C P2C 118.4(13) . . ?
C30C C31C C32C 122.1(16) . . ?
C30C C31C H31C 118.9 . . ?
C32C C31C H31C 118.9 . . ?
C33C C32C C31C 116.9(17) . . ?
C33C C32C H32D 121.6 . . ?
C31C C32C H32D 121.6 . . ?
C32C C33C C34C 123.0(18) . . ?
C32C C33C H33C 118.5 . . ?
C34C C33C H33C 118.5 . . ?
C35C C34C C33C 115.2(16) . . ?
C35C C34C H34C 122.4 . . ?
C33C C34C H34C 122.4 . . ?
C30C C35C C34C 125.5(18) . . ?
C30C C35C H35C 117.3 . . ?
C34C C35C H35C 117.3 . . ?
C41C C36C C37C 115.6(14) . . ?
C41C C36C P2C 120.9(13) . . ?
C37C C36C P2C 123.4(12) . . ?
C38C C37C C36C 120.7(16) . . ?
C38C C37C H37C 119.6 . . ?
C36C C37C H37C 119.6 . . ?
C37C C38C C39C 122.6(18) . . ?
C37C C38C H38D 118.7 . . ?
C39C C38C H38D 118.7 . . ?
C40C C39C C38C 118.6(18) . . ?
C40C C39C H39C 120.7 . . ?
C38C C39C H39C 120.7 . . ?
C39C C40C C41C 120.9(17) . . ?
C39C C40C H40C 119.6 . . ?
C41C C40C H40C 119.6 . . ?
C36C C41C C40C 121.3(16) . . ?
C36C C41C H41C 119.3 . . ?
C40C C41C H41C 119.3 . . ?
N1C C42C C43C 107.3(12) . . ?
N1C C42C C44C 114.6(13) . . ?
C43C C42C C44C 110.8(13) . . ?
N1C C42C H42C 108.0 . . ?
C43C C42C H42C 108.0 . . ?
C44C C42C H42C 108.0 . . ?
N2C C43C C42C 109.6(13) . . ?
N2C C43C C50C 110.7(13) . . ?
C42C C43C C50C 109.6(12) . . ?
N2C C43C H43C 109.0 . . ?
C42C C43C H43C 109.0 . . ?
C50C C43C H43C 109.0 . . ?
C45C C44C C49C 120.0 . . ?
C45C C44C C42C 116.0(11) . . ?
C49C C44C C42C 123.9(11) . . ?
C44C C45C C46C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C45C C46C C47C 120.0 . . ?
C45C C46C H46C 120.0 . . ?
C47C C46C H46C 120.0 . . ?
C48C C47C C46C 120.0 . . ?
C48C C47C H47C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C49C C48C C47C 120.0 . . ?
C49C C48C H48C 120.0 . . ?
C47C C48C H48C 120.0 . . ?
C48C C49C C44C 120.0 . . ?
C48C C49C H49C 120.0 . . ?
C44C C49C H49C 120.0 . . ?
C51C C50C C55C 120.0 . . ?
C51C C50C C43C 122.0(10) . . ?
C55C C50C C43C 117.8(10) . . ?
C50C C51C C52C 120.0 . . ?
C50C C51C H51C 120.0 . . ?
C52C C51C H51C 120.0 . . ?
C53C C52C C51C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C51C C52C H52C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C54C C55C C50C 120.0 . . ?
C54C C55C H55C 120.0 . . ?
C50C C55C H55C 120.0 . . ?
P1D Ru1D N1D 178.2(4) . . ?
P1D Ru1D N2D 99.7(4) . . ?
N1D Ru1D N2D 79.6(6) . . ?
P1D Ru1D P2D 80.89(19) . . ?
N1D Ru1D P2D 99.8(4) . . ?
N2D Ru1D P2D 176.2(4) . . ?
P1D Ru1D Cl2D 96.08(17) . . ?
N1D Ru1D Cl2D 85.5(4) . . ?
N2D Ru1D Cl2D 85.8(4) . . ?
P2D Ru1D Cl2D 97.90(19) . . ?
P1D Ru1D Cl1D 92.02(17) . . ?
N1D Ru1D Cl1D 86.3(4) . . ?
N2D Ru1D Cl1D 83.9(4) . . ?
P2D Ru1D Cl1D 92.24(19) . . ?
Cl2D Ru1D Cl1D 167.90(19) . . ?
O2D P1D O1D 100.1(6) . . ?
O2D P1D O3D 100.4(6) . . ?
O1D P1D O3D 95.6(6) . . ?
O2D P1D Ru1D 116.3(4) . . ?
O1D P1D Ru1D 126.6(5) . . ?
O3D P1D Ru1D 113.1(5) . . ?
C30D P2D C36D 101.6(9) . . ?
C30D P2D C29D 103.2(9) . . ?
C36D P2D C29D 103.9(9) . . ?
C30D P2D Ru1D 121.8(8) . . ?
C36D P2D Ru1D 121.7(6) . . ?
C29D P2D Ru1D 101.9(6) . . ?
C1D O1D P1D 114.7(10) . . ?
C8D O2D P1D 131.9(11) . . ?
C29D O3D P1D 117.3(11) . . ?
C42D N1D Ru1D 109.3(9) . . ?
C42D N1D H1D1 109.8 . . ?
Ru1D N1D H1D1 109.8 . . ?
C42D N1D H1D2 109.8 . . ?
Ru1D N1D H1D2 109.8 . . ?
H1D1 N1D H1D2 108.3 . . ?
C43D N2D Ru1D 110.7(10) . . ?
C43D N2D H2D1 109.5 . . ?
Ru1D N2D H2D1 109.5 . . ?
C43D N2D H2D2 109.5 . . ?
Ru1D N2D H2D2 109.5 . . ?
H2D1 N2D H2D2 108.1 . . ?
C2D C1D C6D 121.0(16) . . ?
C2D C1D O1D 119.7(15) . . ?
C6D C1D O1D 118.7(14) . . ?
C1D C2D C3D 116.2(16) . . ?
C1D C2D C13D 130.4(17) . . ?
C3D C2D C13D 112.8(14) . . ?
C4D C3D C2D 118.7(15) . . ?
C4D C3D H3D 120.7 . . ?
C2D C3D H3D 120.7 . . ?
C5D C4D C3D 122.2(16) . . ?
C5D C4D C17D 116.8(14) . . ?
C3D C4D C17D 120.9(15) . . ?
C6D C5D C4D 118.7(15) . . ?
C6D C5D H5D 120.6 . . ?
C4D C5D H5D 120.6 . . ?
C5D C6D C1D 121.6(13) . . ?
C5D C6D C7D 114.6(14) . . ?
C1D C6D C7D 122.4(15) . . ?
C12D C7D C8D 118.5(14) . . ?
C12D C7D C6D 120.7(15) . . ?
C8D C7D C6D 120.7(13) . . ?
O2D C8D C7D 123.9(13) . . ?
O2D C8D C9D 120.4(14) . . ?
C7D C8D C9D 115.3(13) . . ?
C10D C9D C8D 118.9(15) . . ?
C10D C9D C21D 129.1(14) . . ?
C8D C9D C21D 112.0(12) . . ?
C11D C10D C9D 124.1(16) . . ?
C11D C10D H10D 117.9 . . ?
C9D C10D H10D 117.9 . . ?
C10D C11D C12D 119.3(17) . . ?
C10D C11D C25D 120.3(17) . . ?
C12D C11D C25D 120.3(17) . . ?
C7D C12D C11D 123.6(18) . . ?
C7D C12D H12D 118.2 . . ?
C11D C12D H12D 118.2 . . ?
C16D C13D C14D 108.8(15) . . ?
C16D C13D C15D 110.2(14) . . ?
C14D C13D C15D 107.0(14) . . ?
C16D C13D C2D 109.3(15) . . ?
C14D C13D C2D 112.8(14) . . ?
C15D C13D C2D 108.7(14) . . ?
C13D C14D H14J 109.5 . . ?
C13D C14D H14K 109.5 . . ?
H14J C14D H14K 109.5 . . ?
C13D C14D H14L 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C13D C15D H15J 109.5 . . ?
C13D C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
C13D C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
C13D C16D H16J 109.5 . . ?
C13D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C13D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C20D C17D C18D 112.9(14) . . ?
C20D C17D C19D 110.3(14) . . ?
C18D C17D C19D 111.2(13) . . ?
C20D C17D C4D 107.7(14) . . ?
C18D C17D C4D 107.2(14) . . ?
C19D C17D C4D 107.3(13) . . ?
C17D C18D H18J 109.5 . . ?
C17D C18D H18K 109.5 . . ?
H18J C18D H18K 109.5 . . ?
C17D C18D H18L 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C17D C19D H19J 109.5 . . ?
C17D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C17D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C17D C20D H20J 109.5 . . ?
C17D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C17D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C22D C21D C24D 112.7(14) . . ?
C22D C21D C23D 105.0(14) . . ?
C24D C21D C23D 106.2(13) . . ?
C22D C21D C9D 114.5(13) . . ?
C24D C21D C9D 111.4(13) . . ?
C23D C21D C9D 106.3(11) . . ?
C21D C22D H22J 109.5 . . ?
C21D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C21D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C21D C23D H23J 109.5 . . ?
C21D C23D H23K 109.5 . . ?
H23J C23D H23K 109.5 . . ?
C21D C23D H23L 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C21D C24D H24J 109.5 . . ?
C21D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C21D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C28D C25D C11D 117.8(17) . . ?
C28D C25D C26D 111.0(17) . . ?
C11D C25D C26D 111.9(17) . . ?
C28D C25D C27D 114.5(18) . . ?
C11D C25D C27D 106.6(15) . . ?
C26D C25D C27D 92.2(14) . . ?
C25D C26D H26J 109.5 . . ?
C25D C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C25D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C25D C27D H27J 109.5 . . ?
C25D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
C25D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
C25D C28D H28J 109.5 . . ?
C25D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
C25D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
O3D C29D P2D 107.5(12) . . ?
O3D C29D H29G 110.2 . . ?
P2D C29D H29G 110.2 . . ?
O3D C29D H29H 110.2 . . ?
P2D C29D H29H 110.2 . . ?
H29G C29D H29H 108.5 . . ?
C35D C30D C31D 113.9(19) . . ?
C35D C30D P2D 128.8(16) . . ?
C31D C30D P2D 117.1(17) . . ?
C30D C31D C32D 117(2) . . ?
C30D C31D H31D 121.7 . . ?
C32D C31D H31D 121.7 . . ?
C33D C32D C31D 122(2) . . ?
C33D C32D H32E 119.2 . . ?
C31D C32D H32E 119.2 . . ?
C34D C33D C32D 121(2) . . ?
C34D C33D H33D 119.6 . . ?
C32D C33D H33D 119.6 . . ?
C33D C34D C35D 111(2) . . ?
C33D C34D H34D 124.3 . . ?
C35D C34D H34D 124.3 . . ?
C30D C35D C34D 135(2) . . ?
C30D C35D H35D 112.3 . . ?
C34D C35D H35D 112.3 . . ?
C41D C36D C37D 116.7(17) . . ?
C41D C36D P2D 120.7(12) . . ?
C37D C36D P2D 122.0(12) . . ?
C38D C37D C36D 121.3(18) . . ?
C38D C37D H37D 119.3 . . ?
C36D C37D H37D 119.3 . . ?
C39D C38D C37D 120.7(18) . . ?
C39D C38D H38E 119.7 . . ?
C37D C38D H38E 119.7 . . ?
C40D C39D C38D 118.3(17) . . ?
C40D C39D H39D 120.8 . . ?
C38D C39D H39D 120.8 . . ?
C39D C40D C41D 120.1(17) . . ?
C39D C40D H40D 119.9 . . ?
C41D C40D H40D 119.9 . . ?
C40D C41D C36D 122.0(18) . . ?
C40D C41D H41D 119.0 . . ?
C36D C41D H41D 119.0 . . ?
N1D C42D C44D 114.5(12) . . ?
N1D C42D C43D 107.9(11) . . ?
C44D C42D C43D 114.1(13) . . ?
N1D C42D H42D 106.6 . . ?
C44D C42D H42D 106.6 . . ?
C43D C42D H42D 106.6 . . ?
N2D C43D C50D 113.9(13) . . ?
N2D C43D C42D 109.9(13) . . ?
C50D C43D C42D 112.8(12) . . ?
N2D C43D H43D 106.6 . . ?
C50D C43D H43D 106.6 . . ?
C42D C43D H43D 106.6 . . ?
C45D C44D C49D 120.0 . . ?
C45D C44D C42D 122.0(7) . . ?
C49D C44D C42D 117.9(7) . . ?
C44D C45D C46D 120.0 . . ?
C44D C45D H45D 120.0 . . ?
C46D C45D H45D 120.0 . . ?
C47D C46D C45D 120.0 . . ?
C47D C46D H46D 120.0 . . ?
C45D C46D H46D 120.0 . . ?
C48D C47D C46D 120.0 . . ?
C48D C47D H47D 120.0 . . ?
C46D C47D H47D 120.0 . . ?
C47D C48D C49D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C49D C48D H48D 120.0 . . ?
C48D C49D C44D 120.0 . . ?
C48D C49D H49D 120.0 . . ?
C44D C49D H49D 120.0 . . ?
C51D C50D C55D 120.0 . . ?
C51D C50D C43D 120.9(10) . . ?
C55D C50D C43D 119.1(10) . . ?
C52D C51D C50D 120.0 . . ?
C52D C51D H51D 120.0 . . ?
C50D C51D H51D 120.0 . . ?
C53D C52D C51D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C52D C53D C54D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C53D C54D C55D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C54D C55D C50D 120.0 . . ?
C54D C55D H55D 120.0 . . ?
C50D C55D H55D 120.0 . . ?
C57A O4A C58A 108.3(7) . . ?
C57A C56A H56A 109.5 . . ?
C57A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C57A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O4A C57A C56A 105.4(7) . . ?
O4A C57A H57A 110.7 . . ?
C56A C57A H57A 110.6 . . ?
O4A C57A H57B 110.7 . . ?
C56A C57A H57B 110.7 . . ?
H57A C57A H57B 108.8 . . ?
O4A C58A C59A 104.4(7) . . ?
O4A C58A H58A 110.9 . . ?
C59A C58A H58A 110.9 . . ?
O4A C58A H58B 110.9 . . ?
C59A C58A H58B 110.9 . . ?
H58A C58A H58B 108.9 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58B O4B C57B 108.4(7) . . ?
C57B C56B H56D 109.5 . . ?
C57B C56B H56E 109.4 . . ?
H56D C56B H56E 109.5 . . ?
C57B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O4B C57B C56B 105.8(7) . . ?
O4B C57B H57C 110.6 . . ?
C56B C57B H57C 110.6 . . ?
O4B C57B H57D 110.6 . . ?
C56B C57B H57D 110.6 . . ?
H57C C57B H57D 108.7 . . ?
O4B C58B C59B 106.7(7) . . ?
O4B C58B H58C 110.4 . . ?
C59B C58B H58C 110.4 . . ?
O4B C58B H58D 110.4 . . ?
C59B C58B H58D 110.4 . . ?
H58C C58B H58D 108.6 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.4 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3A P1A O1A C1A -106.5(14) . . . . ?
O2A P1A O1A C1A -9.1(15) . . . . ?
Ru1A P1A O1A C1A 129.6(12) . . . . ?
O3A P1A O2A C8A -178.6(11) . . . . ?
O1A P1A O2A C8A 78.0(11) . . . . ?
Ru1A P1A O2A C8A -54.9(12) . . . . ?
O1A P1A O3A C29A -133.0(11) . . . . ?
O2A P1A O3A C29A 123.0(11) . . . . ?
Ru1A P1A O3A C29A -8.7(12) . . . . ?
P1A O1A C1A C6A -35(2) . . . . ?
P1A O1A C1A C2A 147.4(13) . . . . ?
C6A C1A C2A C13A -173.9(19) . . . . ?
O1A C1A C2A C13A 3(3) . . . . ?
C6A C1A C2A C3A -3(3) . . . . ?
O1A C1A C2A C3A 174.4(13) . . . . ?
C1A C2A C3A C4A 9(2) . . . . ?
C13A C2A C3A C4A -178.6(17) . . . . ?
C2A C3A C4A C5A -9(3) . . . . ?
C2A C3A C4A C17A 172.9(17) . . . . ?
C3A C4A C5A C6A 2(3) . . . . ?
C17A C4A C5A C6A -179.1(19) . . . . ?
C2A C1A C6A C7A -177.4(18) . . . . ?
O1A C1A C6A C7A 5(3) . . . . ?
C2A C1A C6A C5A -2(3) . . . . ?
O1A C1A C6A C5A -179.7(14) . . . . ?
C4A C5A C6A C7A 178.6(18) . . . . ?
C4A C5A C6A C1A 3(3) . . . . ?
C1A C6A C7A C8A 47(3) . . . . ?
C5A C6A C7A C8A -127.9(18) . . . . ?
C1A C6A C7A C12A -137(2) . . . . ?
C5A C6A C7A C12A 48(2) . . . . ?
P1A O2A C8A C9A 118.0(14) . . . . ?
P1A O2A C8A C7A -60.9(16) . . . . ?
C6A C7A C8A C9A 162.2(16) . . . . ?
C12A C7A C8A C9A -13(2) . . . . ?
C6A C7A C8A O2A -19(2) . . . . ?
C12A C7A C8A O2A 165.5(14) . . . . ?
O2A C8A C9A C10A -169.4(14) . . . . ?
C7A C8A C9A C10A 9(2) . . . . ?
O2A C8A C9A C21A 20(2) . . . . ?
C7A C8A C9A C21A -161.5(15) . . . . ?
C8A C9A C10A C11A 2(3) . . . . ?
C21A C9A C10A C11A 172.6(17) . . . . ?
C9A C10A C11A C25A 176.6(19) . . . . ?
C9A C10A C11A C12A -8(3) . . . . ?
C6A C7A C12A C11A -169.2(16) . . . . ?
C8A C7A C12A C11A 7(2) . . . . ?
C10A C11A C12A C7A 3(2) . . . . ?
C25A C11A C12A C7A 178.8(17) . . . . ?
C1A C2A C13A C16A 51(3) . . . . ?
C3A C2A C13A C16A -120.3(17) . . . . ?
C1A C2A C13A C14A 175.5(19) . . . . ?
C3A C2A C13A C14A 5(2) . . . . ?
C1A C2A C13A C15A -68(2) . . . . ?
C3A C2A C13A C15A 121.5(16) . . . . ?
C5A C4A C17A C19A 17(3) . . . . ?
C3A C4A C17A C19A -164.3(18) . . . . ?
C5A C4A C17A C20A 122(2) . . . . ?
C3A C4A C17A C20A -60(2) . . . . ?
C5A C4A C17A C18A -108(2) . . . . ?
C3A C4A C17A C18A 70(3) . . . . ?
C10A C9A C21A C22A -177.5(17) . . . . ?
C8A C9A C21A C22A -7(2) . . . . ?
C10A C9A C21A C24A 55(2) . . . . ?
C8A C9A C21A C24A -134.5(16) . . . . ?
C10A C9A C21A C23A -62(2) . . . . ?
C8A C9A C21A C23A 108.4(18) . . . . ?
C10A C11A C25A C28A -125(2) . . . . ?
C12A C11A C25A C28A 60(2) . . . . ?
C10A C11A C25A C27A 118(2) . . . . ?
C12A C11A C25A C27A -58(2) . . . . ?
C10A C11A C25A C26A -6(3) . . . . ?
C12A C11A C25A C26A 179.3(17) . . . . ?
P1A O3A C29A P2A 37.4(14) . . . . ?
C30A P2A C29A O3A -177.1(10) . . . . ?
C36A P2A C29A O3A 77.6(12) . . . . ?
Ru1A P2A C29A O3A -48.2(11) . . . . ?
C29A P2A C30A C31A 85.4(16) . . . . ?
C36A P2A C30A C31A -167.3(16) . . . . ?
Ru1A P2A C30A C31A -29.9(18) . . . . ?
C29A P2A C30A C35A -84.8(16) . . . . ?
C36A P2A C30A C35A 22.5(17) . . . . ?
Ru1A P2A C30A C35A 160.0(12) . . . . ?
C35A C30A C31A C32A -8(3) . . . . ?
P2A C30A C31A C32A -178.7(15) . . . . ?
C30A C31A C32A C33A -1(3) . . . . ?
C31A C32A C33A C34A 10(3) . . . . ?
C32A C33A C34A C35A -9(3) . . . . ?
C33A C34A C35A C30A 0(3) . . . . ?
C31A C30A C35A C34A 9(3) . . . . ?
P2A C30A C35A C34A 179.3(14) . . . . ?
C29A P2A C36A C37A -172.3(15) . . . . ?
C30A P2A C36A C37A 80.5(17) . . . . ?
Ru1A P2A C36A C37A -58.5(17) . . . . ?
C29A P2A C36A C41A 13.6(18) . . . . ?
C30A P2A C36A C41A -93.7(16) . . . . ?
Ru1A P2A C36A C41A 127.3(14) . . . . ?
C41A C36A C37A C38A 0(3) . . . . ?
P2A C36A C37A C38A -173.4(17) . . . . ?
C36A C37A C38A C39A 1(3) . . . . ?
C37A C38A C39A C40A -1(3) . . . . ?
C38A C39A C40A C41A 0(3) . . . . ?
C37A C36A C41A C40A -1(3) . . . . ?
P2A C36A C41A C40A 172.4(13) . . . . ?
C39A C40A C41A C36A 1(3) . . . . ?
Ru1A N1A C42A C43A -40.4(15) . . . . ?
Ru1A N1A C42A C44A -161.8(8) . . . . ?
N1A C42A C43A C50A 178.2(11) . . . . ?
C44A C42A C43A C50A -60.4(15) . . . . ?
N1A C42A C43A N2A 54.1(16) . . . . ?
C44A C42A C43A N2A 175.4(11) . . . . ?
Ru1A N2A C43A C50A -166.5(9) . . . . ?
Ru1A N2A C43A C42A -43.7(14) . . . . ?
N1A C42A C44A C45A 60.1(15) . . . . ?
C43A C42A C44A C45A -59.0(15) . . . . ?
N1A C42A C44A C49A -124.6(11) . . . . ?
C43A C42A C44A C49A 116.2(11) . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C42A C44A C45A C46A 175.1(13) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C42A C44A C49A C48A -175.5(12) . . . . ?
C42A C43A C50A C51A 116.9(12) . . . . ?
N2A C43A C50A C51A -123.2(11) . . . . ?
C42A C43A C50A C55A -60.7(14) . . . . ?
N2A C43A C50A C55A 59.2(14) . . . . ?
C55A C50A C51A C52A 0.0 . . . . ?
C43A C50A C51A C52A -177.6(11) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C50A 0.0 . . . . ?
C51A C50A C55A C54A 0.0 . . . . ?
C43A C50A C55A C54A 177.6(11) . . . . ?
O3B P1B O1B C1B -112.1(15) . . . . ?
O2B P1B O1B C1B -14.2(16) . . . . ?
Ru1B P1B O1B C1B 125.3(14) . . . . ?
O3B P1B O2B C8B -174.9(11) . . . . ?
O1B P1B O2B C8B 84.1(11) . . . . ?
Ru1B P1B O2B C8B -50.9(12) . . . . ?
O2B P1B O3B C29B 136.7(11) . . . . ?
O1B P1B O3B C29B -121.4(11) . . . . ?
Ru1B P1B O3B C29B 4.0(12) . . . . ?
P1B O1B C1B C2B 152.5(13) . . . . ?
P1B O1B C1B C6B -31(3) . . . . ?
O1B C1B C2B C3B -178.8(15) . . . . ?
C6B C1B C2B C3B 5(2) . . . . ?
O1B C1B C2B C13B -2(2) . . . . ?
C6B C1B C2B C13B -178.8(16) . . . . ?
C1B C2B C3B C4B -7(3) . . . . ?
C13B C2B C3B C4B 176.2(18) . . . . ?
C2B C3B C4B C5B 4(3) . . . . ?
C2B C3B C4B C17B -175.8(16) . . . . ?
C3B C4B C5B C6B 1(3) . . . . ?
C17B C4B C5B C6B -178.6(16) . . . . ?
C4B C5B C6B C1B -4(3) . . . . ?
C4B C5B C6B C7B 178.9(17) . . . . ?
O1B C1B C6B C5B -176.1(16) . . . . ?
C2B C1B C6B C5B 0(3) . . . . ?
O1B C1B C6B C7B 1(3) . . . . ?
C2B C1B C6B C7B 177.8(17) . . . . ?
C5B C6B C7B C12B 37(2) . . . . ?
C1B C6B C7B C12B -140.1(19) . . . . ?
C5B C6B C7B C8B -129(2) . . . . ?
C1B C6B C7B C8B 54(3) . . . . ?
C12B C7B C8B C9B -11(3) . . . . ?
C6B C7B C8B C9B 155.0(18) . . . . ?
C12B C7B C8B O2B 170.6(15) . . . . ?
C6B C7B C8B O2B -24(3) . . . . ?
P1B O2B C8B C9B 117.2(18) . . . . ?
P1B O2B C8B C7B -64.1(17) . . . . ?
C7B C8B C9B C10B 8(3) . . . . ?
O2B C8B C9B C10B -173.2(14) . . . . ?
C7B C8B C9B C21B -163.3(17) . . . . ?
O2B C8B C9B C21B 15(3) . . . . ?
C8B C9B C10B C11B 2(3) . . . . ?
C21B C9B C10B C11B 174.7(17) . . . . ?
C9B C10B C11B C12B -8(3) . . . . ?
C9B C10B C11B C25B 179.5(17) . . . . ?
C8B C7B C12B C11B 3(3) . . . . ?
C6B C7B C12B C11B -163.7(16) . . . . ?
C10B C11B C12B C7B 5(2) . . . . ?
C25B C11B C12B C7B 178.1(16) . . . . ?
C1B C2B C13B C14B -60(2) . . . . ?
C3B C2B C13B C14B 117.0(18) . . . . ?
C1B C2B C13B C16B -171.6(15) . . . . ?
C3B C2B C13B C16B 5(2) . . . . ?
C1B C2B C13B C15B 63.5(19) . . . . ?
C3B C2B C13B C15B -120.0(16) . . . . ?
C3B C4B C17B C18B 135(2) . . . . ?
C5B C4B C17B C18B -45(2) . . . . ?
C3B C4B C17B C20B 19(3) . . . . ?
C5B C4B C17B C20B -160.8(16) . . . . ?
C3B C4B C17B C19B -83(2) . . . . ?
C5B C4B C17B C19B 96.8(19) . . . . ?
C8B C9B C21B C24B -125(2) . . . . ?
C10B C9B C21B C24B 64(2) . . . . ?
C8B C9B C21B C23B 114(2) . . . . ?
C10B C9B C21B C23B -57.3(18) . . . . ?
C8B C9B C21B C22B 2(3) . . . . ?
C10B C9B C21B C22B -169.9(13) . . . . ?
C10B C11B C25B C26B -20(3) . . . . ?
C12B C11B C25B C26B 168.2(16) . . . . ?
C10B C11B C25B C27B 94(2) . . . . ?
C12B C11B C25B C27B -78(2) . . . . ?
C10B C11B C25B C28B -153.9(18) . . . . ?
C12B C11B C25B C28B 34(2) . . . . ?
P1B O3B C29B P2B 27.0(14) . . . . ?
C36B P2B C29B O3B 83.9(12) . . . . ?
C30B P2B C29B O3B -171.4(11) . . . . ?
Ru1B P2B C29B O3B -43.4(11) . . . . ?
C29B P2B C30B C35B -96.6(19) . . . . ?
C36B P2B C30B C35B 11(2) . . . . ?
Ru1B P2B C30B C35B 148.9(15) . . . . ?
C29B P2B C30B C31B 76.6(16) . . . . ?
C36B P2B C30B C31B -175.8(14) . . . . ?
Ru1B P2B C30B C31B -37.9(18) . . . . ?
C35B C30B C31B C32B -9(3) . . . . ?
P2B C30B C31B C32B 177.5(15) . . . . ?
C30B C31B C32B C33B 2(3) . . . . ?
C31B C32B C33B C34B 4(3) . . . . ?
C32B C33B C34B C35B -4(3) . . . . ?
C31B C30B C35B C34B 9(3) . . . . ?
P2B C30B C35B C34B -177.6(15) . . . . ?
C33B C34B C35B C30B -3(3) . . . . ?
C29B P2B C36B C37B -167.8(14) . . . . ?
C30B P2B C36B C37B 85.4(16) . . . . ?
Ru1B P2B C36B C37B -53.1(16) . . . . ?
C29B P2B C36B C41B 18.3(16) . . . . ?
C30B P2B C36B C41B -88.5(16) . . . . ?
Ru1B P2B C36B C41B 133.0(13) . . . . ?
C41B C36B C37B C38B -4(3) . . . . ?
P2B C36B C37B C38B -178.4(15) . . . . ?
C36B C37B C38B C39B 10(3) . . . . ?
C37B C38B C39B C40B -12(3) . . . . ?
C38B C39B C40B C41B 10(3) . . . . ?
C39B C40B C41B C36B -6(3) . . . . ?
C37B C36B C41B C40B 2(2) . . . . ?
P2B C36B C41B C40B 175.8(13) . . . . ?
Ru1B N1B C42B C44B -164.8(9) . . . . ?
Ru1B N1B C42B C43B -41.0(13) . . . . ?
C44B C42B C43B N2B 179.4(11) . . . . ?
N1B C42B C43B N2B 56.0(14) . . . . ?
C44B C42B C43B C50B -53.4(16) . . . . ?
N1B C42B C43B C50B -176.8(11) . . . . ?
Ru1B N2B C43B C42B -44.4(13) . . . . ?
Ru1B N2B C43B C50B -171.9(9) . . . . ?
C43B C42B C44B C45B -48.5(15) . . . . ?
N1B C42B C44B C45B 72.4(13) . . . . ?
C43B C42B C44B C49B 131.9(10) . . . . ?
N1B C42B C44B C49B -107.2(12) . . . . ?
C49B C44B C45B C46B 0.0 . . . . ?
C42B C44B C45B C46B -179.6(12) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C44B 0.0 . . . . ?
C45B C44B C49B C48B 0.0 . . . . ?
C42B C44B C49B C48B 179.6(11) . . . . ?
C42B C43B C50B C51B 116.2(12) . . . . ?
N2B C43B C50B C51B -119.9(12) . . . . ?
C42B C43B C50B C55B -58.9(14) . . . . ?
N2B C43B C50B C55B 64.9(14) . . . . ?
C55B C50B C51B C52B 0.0 . . . . ?
C43B C50B C51B C52B -175.2(12) . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C50B 0.0 . . . . ?
C51B C50B C55B C54B 0.0 . . . . ?
C43B C50B C55B C54B 175.1(12) . . . . ?
O2C P1C O1C C1C -78.8(11) . . . . ?
O3C P1C O1C C1C 178.4(10) . . . . ?
Ru1C P1C O1C C1C 54.9(11) . . . . ?
O1C P1C O2C C8C 10.1(14) . . . . ?
O3C P1C O2C C8C 109.1(13) . . . . ?
Ru1C P1C O2C C8C -129.2(12) . . . . ?
O2C P1C O3C C29C 124.5(12) . . . . ?
O1C P1C O3C C29C -131.7(12) . . . . ?
Ru1C P1C O3C C29C 0.9(13) . . . . ?
P1C O1C C1C C6C 63.9(18) . . . . ?
P1C O1C C1C C2C -119.8(16) . . . . ?
O1C C1C C2C C3C 168.2(14) . . . . ?
C6C C1C C2C C3C -16(3) . . . . ?
O1C C1C C2C C13C -16(3) . . . . ?
C6C C1C C2C C13C 160.3(17) . . . . ?
C1C C2C C3C C4C 7(3) . . . . ?
C13C C2C C3C C4C -168.8(17) . . . . ?
C2C C3C C4C C5C 3(3) . . . . ?
C2C C3C C4C C17C 178.1(16) . . . . ?
C3C C4C C5C C6C -6(3) . . . . ?
C17C C4C C5C C6C 179.1(16) . . . . ?
C4C C5C C6C C7C 170.8(18) . . . . ?
C4C C5C C6C C1C -2(3) . . . . ?
O1C C1C C6C C7C 16(3) . . . . ?
C2C C1C C6C C7C -159.7(17) . . . . ?
O1C C1C C6C C5C -170.3(14) . . . . ?
C2C C1C C6C C5C 13(3) . . . . ?
C5C C6C C7C C12C -44(2) . . . . ?
C1C C6C C7C C12C 128.9(18) . . . . ?
C5C C6C C7C C8C 143.6(18) . . . . ?
C1C C6C C7C C8C -43(3) . . . . ?
C6C C7C C8C O2C -10(3) . . . . ?
C12C C7C C8C O2C 178.2(14) . . . . ?
C6C C7C C8C C9C 178.5(17) . . . . ?
C12C C7C C8C C9C 7(3) . . . . ?
P1C O2C C8C C7C 38(2) . . . . ?
P1C O2C C8C C9C -149.3(13) . . . . ?
C7C C8C C9C C10C 3(3) . . . . ?
O2C C8C C9C C10C -168.8(15) . . . . ?
C7C C8C C9C C21C 176.1(17) . . . . ?
O2C C8C C9C C21C 4(2) . . . . ?
C8C C9C C10C C11C -10(3) . . . . ?
C21C C9C C10C C11C 177.1(17) . . . . ?
C9C C10C C11C C12C 7(3) . . . . ?
C9C C10C C11C C25C -167.2(16) . . . . ?
C6C C7C C12C C11C 177.2(17) . . . . ?
C8C C7C C12C C11C -10(3) . . . . ?
C10C C11C C12C C7C 3(3) . . . . ?
C25C C11C C12C C7C 177.6(15) . . . . ?
C3C C2C C13C C14C -176.3(16) . . . . ?
C1C C2C C13C C14C 8(3) . . . . ?
C3C C2C C13C C16C 61(2) . . . . ?
C1C C2C C13C C16C -115(2) . . . . ?
C3C C2C C13C C15C -56(2) . . . . ?
C1C C2C C13C C15C 128.6(18) . . . . ?
C5C C4C C17C C19C -47(2) . . . . ?
C3C C4C C17C C19C 137.7(17) . . . . ?
C5C C4C C17C C20C 72(2) . . . . ?
C3C C4C C17C C20C -103.3(19) . . . . ?
C5C C4C C17C C18C -151.2(18) . . . . ?
C3C C4C C17C C18C 34(2) . . . . ?
C10C C9C C21C C23C 4(2) . . . . ?
C8C C9C C21C C23C -168.4(17) . . . . ?
C10C C9C C21C C22C -127.8(18) . . . . ?
C8C C9C C21C C22C 60(2) . . . . ?
C10C C9C C21C C24C 108.5(19) . . . . ?
C8C C9C C21C C24C -64(2) . . . . ?
C12C C11C C25C C26C 171.9(15) . . . . ?
C10C C11C C25C C26C -14(2) . . . . ?
C12C C11C C25C C28C 52.1(19) . . . . ?
C10C C11C C25C C28C -134.1(17) . . . . ?
C12C C11C C25C C27C -65.4(19) . . . . ?
C10C C11C C25C C27C 108.4(18) . . . . ?
P1C O3C C29C P2C -33.0(15) . . . . ?
C30C P2C C29C O3C -78.4(13) . . . . ?
C36C P2C C29C O3C 175.0(11) . . . . ?
Ru1C P2C C29C O3C 49.0(12) . . . . ?
C36C P2C C30C C35C 93.7(17) . . . . ?
C29C P2C C30C C35C -14.8(18) . . . . ?
Ru1C P2C C30C C35C -127.5(15) . . . . ?
C36C P2C C30C C31C -83.9(15) . . . . ?
C29C P2C C30C C31C 167.6(14) . . . . ?
Ru1C P2C C30C C31C 54.9(16) . . . . ?
C35C C30C C31C C32C -6(3) . . . . ?
P2C C30C C31C C32C 171.3(13) . . . . ?
C30C C31C C32C C33C 7(3) . . . . ?
C31C C32C C33C C34C -8(3) . . . . ?
C32C C33C C34C C35C 6(3) . . . . ?
C31C C30C C35C C34C 6(3) . . . . ?
P2C C30C C35C C34C -172.1(14) . . . . ?
C33C C34C C35C C30C -6(3) . . . . ?
C30C P2C C36C C41C 175.5(13) . . . . ?
C29C P2C C36C C41C -76.0(14) . . . . ?
Ru1C P2C C36C C41C 36.1(15) . . . . ?
C30C P2C C36C C37C 0.0(15) . . . . ?
C29C P2C C36C C37C 108.4(14) . . . . ?
Ru1C P2C C36C C37C -139.5(11) . . . . ?
C41C C36C C37C C38C 4(2) . . . . ?
P2C C36C C37C C38C 179.5(12) . . . . ?
C36C C37C C38C C39C 0(2) . . . . ?
C37C C38C C39C C40C -3(3) . . . . ?
C38C C39C C40C C41C 2(3) . . . . ?
C37C C36C C41C C40C -5(2) . . . . ?
P2C C36C C41C C40C 179.0(12) . . . . ?
C39C C40C C41C C36C 3(2) . . . . ?
Ru1C N1C C42C C43C -47.5(14) . . . . ?
Ru1C N1C C42C C44C -171.0(10) . . . . ?
Ru1C N2C C43C C42C -35.6(15) . . . . ?
Ru1C N2C C43C C50C -156.7(9) . . . . ?
N1C C42C C43C N2C 55.4(17) . . . . ?
C44C C42C C43C N2C -178.8(13) . . . . ?
N1C C42C C43C C50C 177.2(13) . . . . ?
C44C C42C C43C C50C -57.1(17) . . . . ?
N1C C42C C44C C45C -114.9(13) . . . . ?
C43C C42C C44C C45C 123.6(13) . . . . ?
N1C C42C C44C C49C 66.7(17) . . . . ?
C43C C42C C44C C49C -54.9(18) . . . . ?
C49C C44C C45C C46C 0.0 . . . . ?
C42C C44C C45C C46C -178.5(14) . . . . ?
C44C C45C C46C C47C 0.0 . . . . ?
C45C C46C C47C C48C 0.0 . . . . ?
C46C C47C C48C C49C 0.0 . . . . ?
C47C C48C C49C C44C 0.0 . . . . ?
C45C C44C C49C C48C 0.0 . . . . ?
C42C C44C C49C C48C 178.4(15) . . . . ?
N2C C43C C50C C51C 64.0(15) . . . . ?
C42C C43C C50C C51C -57.1(16) . . . . ?
N2C C43C C50C C55C -120.0(12) . . . . ?
C42C C43C C50C C55C 119.0(12) . . . . ?
C55C C50C C51C C52C 0.0 . . . . ?
C43C C50C C51C C52C 175.9(13) . . . . ?
C50C C51C C52C C53C 0.0 . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C50C 0.0 . . . . ?
C51C C50C C55C C54C 0.0 . . . . ?
C43C C50C C55C C54C -176.1(12) . . . . ?
O2D P1D O1D C1D -82.6(11) . . . . ?
O3D P1D O1D C1D 175.7(11) . . . . ?
Ru1D P1D O1D C1D 51.3(12) . . . . ?
O1D P1D O2D C8D 13.6(15) . . . . ?
O3D P1D O2D C8D 111.3(14) . . . . ?
Ru1D P1D O2D C8D -126.2(13) . . . . ?
O2D P1D O3D C29D 132.0(10) . . . . ?
O1D P1D O3D C29D -126.6(11) . . . . ?
Ru1D P1D O3D C29D 7.3(12) . . . . ?
P1D O1D C1D C2D -122.7(15) . . . . ?
P1D O1D C1D C6D 65.8(17) . . . . ?
C6D C1D C2D C3D -14(2) . . . . ?
O1D C1D C2D C3D 174.7(13) . . . . ?
C6D C1D C2D C13D 156.8(16) . . . . ?
O1D C1D C2D C13D -14(3) . . . . ?
C1D C2D C3D C4D 5(2) . . . . ?
C13D C2D C3D C4D -167.2(15) . . . . ?
C2D C3D C4D C5D 3(2) . . . . ?
C2D C3D C4D C17D -177.4(14) . . . . ?
C3D C4D C5D C6D -3(2) . . . . ?
C17D C4D C5D C6D 177.3(13) . . . . ?
C4D C5D C6D C1D -6(2) . . . . ?
C4D C5D C6D C7D 161.1(14) . . . . ?
C2D C1D C6D C5D 15(2) . . . . ?
O1D C1D C6D C5D -173.9(14) . . . . ?
C2D C1D C6D C7D -151.0(16) . . . . ?
O1D C1D C6D C7D 20(2) . . . . ?
C5D C6D C7D C12D -39(2) . . . . ?
C1D C6D C7D C12D 127.8(18) . . . . ?
C5D C6D C7D C8D 145.8(15) . . . . ?
C1D C6D C7D C8D -48(2) . . . . ?
P1D O2D C8D C7D 34(2) . . . . ?
P1D O2D C8D C9D -153.8(12) . . . . ?
C12D C7D C8D O2D 178.9(14) . . . . ?
C6D C7D C8D O2D -6(2) . . . . ?
C12D C7D C8D C9D 7(2) . . . . ?
C6D C7D C8D C9D -177.9(13) . . . . ?
O2D C8D C9D C10D -177.5(14) . . . . ?
C7D C8D C9D C10D -5(2) . . . . ?
O2D C8D C9D C21D 1.7(19) . . . . ?
C7D C8D C9D C21D 174.2(12) . . . . ?
C8D C9D C10D C11D 1(3) . . . . ?
C21D C9D C10D C11D -177.8(16) . . . . ?
C9D C10D C11D C12D 1(3) . . . . ?
C9D C10D C11D C25D -175.3(17) . . . . ?
C8D C7D C12D C11D -5(3) . . . . ?
C6D C7D C12D C11D 179.6(16) . . . . ?
C10D C11D C12D C7D 1(3) . . . . ?
C25D C11D C12D C7D 177.3(17) . . . . ?
C1D C2D C13D C16D -110(2) . . . . ?
C3D C2D C13D C16D 61.3(18) . . . . ?
C1D C2D C13D C14D 11(3) . . . . ?
C3D C2D C13D C14D -177.6(14) . . . . ?
C1D C2D C13D C15D 130(2) . . . . ?
C3D C2D C13D C15D -59.1(18) . . . . ?
C5D C4D C17D C20D 175.7(14) . . . . ?
C3D C4D C17D C20D -4(2) . . . . ?
C5D C4D C17D C18D -62.5(18) . . . . ?
C3D C4D C17D C18D 118.0(17) . . . . ?
C5D C4D C17D C19D 57.0(18) . . . . ?
C3D C4D C17D C19D -122.5(16) . . . . ?
C10D C9D C21D C22D -116.3(19) . . . . ?
C8D C9D C21D C22D 64.7(18) . . . . ?
C10D C9D C21D C24D 114.4(19) . . . . ?
C8D C9D C21D C24D -64.6(17) . . . . ?
C10D C9D C21D C23D -1(2) . . . . ?
C8D C9D C21D C23D -179.9(12) . . . . ?
C10D C11D C25D C28D 172.2(18) . . . . ?
C12D C11D C25D C28D -4(3) . . . . ?
C10D C11D C25D C26D 42(2) . . . . ?
C12D C11D C25D C26D -134.5(18) . . . . ?
C10D C11D C25D C27D -58(2) . . . . ?
C12D C11D C25D C27D 126.1(18) . . . . ?
P1D O3D C29D P2D -35.5(13) . . . . ?
C30D P2D C29D O3D -80.8(13) . . . . ?
C36D P2D C29D O3D 173.5(10) . . . . ?
Ru1D P2D C29D O3D 46.3(11) . . . . ?
C36D P2D C30D C35D 96(2) . . . . ?
C29D P2D C30D C35D -11(2) . . . . ?
Ru1D P2D C30D C35D -124(2) . . . . ?
C36D P2D C30D C31D -77.3(18) . . . . ?
C29D P2D C30D C31D 175.3(17) . . . . ?
Ru1D P2D C30D C31D 62.0(19) . . . . ?
C35D C30D C31D C32D -5(3) . . . . ?
P2D C30D C31D C32D 170.0(16) . . . . ?
C30D C31D C32D C33D 7(3) . . . . ?
C31D C32D C33D C34D -5(4) . . . . ?
C32D C33D C34D C35D 2(3) . . . . ?
C31D C30D C35D C34D 2(4) . . . . ?
P2D C30D C35D C34D -172(3) . . . . ?
C33D C34D C35D C30D -1(4) . . . . ?
C30D P2D C36D C41D 162.5(17) . . . . ?
C29D P2D C36D C41D -90.5(17) . . . . ?
Ru1D P2D C36D C41D 23(2) . . . . ?
C30D P2D C36D C37D -8(2) . . . . ?
C29D P2D C36D C37D 99.3(19) . . . . ?
Ru1D P2D C36D C37D -147.0(15) . . . . ?
C41D C36D C37D C38D 9(3) . . . . ?
P2D C36D C37D C38D 179.2(15) . . . . ?
C36D C37D C38D C39D -2(3) . . . . ?
C37D C38D C39D C40D -6(3) . . . . ?
C38D C39D C40D C41D 8(3) . . . . ?
C39D C40D C41D C36D -1(3) . . . . ?
C37D C36D C41D C40D -7(3) . . . . ?
P2D C36D C41D C40D -177.5(16) . . . . ?
Ru1D N1D C42D C44D -170.8(9) . . . . ?
Ru1D N1D C42D C43D -42.6(15) . . . . ?
Ru1D N2D C43D C50D -164.4(10) . . . . ?
Ru1D N2D C43D C42D -36.7(14) . . . . ?
N1D C42D C43D N2D 53.1(17) . . . . ?
C44D C42D C43D N2D -178.4(11) . . . . ?
N1D C42D C43D C50D -178.5(12) . . . . ?
C44D C42D C43D C50D -50.1(17) . . . . ?
N1D C42D C44D C45D 66.1(15) . . . . ?
C43D C42D C44D C45D -58.9(16) . . . . ?
N1D C42D C44D C49D -112.9(12) . . . . ?
C43D C42D C44D C49D 122.1(12) . . . . ?
C49D C44D C45D C46D 0.0 . . . . ?
C42D C44D C45D C46D -178.9(13) . . . . ?
C44D C45D C46D C47D 0.0 . . . . ?
C45D C46D C47D C48D 0.0 . . . . ?
C46D C47D C48D C49D 0.0 . . . . ?
C47D C48D C49D C44D 0.0 . . . . ?
C45D C44D C49D C48D 0.0 . . . . ?
C42D C44D C49D C48D 179.0(13) . . . . ?
N2D C43D C50D C51D -121.6(13) . . . . ?
C42D C43D C50D C51D 112.2(13) . . . . ?
N2D C43D C50D C55D 59.4(16) . . . . ?
C42D C43D C50D C55D -66.8(15) . . . . ?
C55D C50D C51D C52D 0.0 . . . . ?
C43D C50D C51D C52D -179.0(13) . . . . ?
C50D C51D C52D C53D 0.0 . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C50D 0.0 . . . . ?
C51D C50D C55D C54D 0.0 . . . . ?
C43D C50D C55D C54D 179.0(13) . . . . ?
C58A O4A C57A C56A -177(2) . . . . ?
C57A O4A C58A C59A -171(2) . . . . ?
C58B O4B C57B C56B -174(2) . . . . ?
C57B O4B C58B C59B -172.3(18) . . . . ?

_refine_diff_density_max         2.573
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.198


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cis-1a-min
_database_code_depnum_ccdc_archive 'CCDC 2045802'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H68 Cl2 N2 O3 P2 Ru'
_chemical_formula_sum            'C55 H68 Cl2 N2 O3 P2 Ru'
_chemical_formula_weight         1039.02

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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.0362(13)
_cell_length_b                   14.0362(13)
_cell_length_c                   55.098(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10855(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.77

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             4352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.2
_diffrn_reflns_number            138577
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9788
_reflns_number_gt                7718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2700 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9788
_refine_ls_number_parameters     599
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25105(4) 0.93222(4) 0.87971(2) 0.02434(18) Uani 1 1 d . . . . .
Cl1 Cl 0.29876(16) 0.79082(14) 0.85572(4) 0.0374(5) Uani 1 1 d . . . . .
Cl2 Cl 0.08966(14) 0.92176(15) 0.86491(4) 0.0385(5) Uani 1 1 d . . . . .
P1 P 0.21954(13) 1.06459(13) 0.89854(3) 0.0256(4) Uani 1 1 d . . . . .
P2 P 0.29145(16) 1.03139(14) 0.84940(3) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.3004(4) 1.0978(4) 0.91787(9) 0.0320(12) Uani 1 1 d . . . . .
O2 O 0.1230(4) 1.0933(4) 0.91324(9) 0.0285(11) Uani 1 1 d . . . . .
O3 O 0.2237(4) 1.1586(4) 0.88178(10) 0.0347(13) Uani 1 1 d . . . . .
N1 N 0.3891(5) 0.9226(5) 0.89566(11) 0.0324(14) Uani 1 1 d . . . . .
H1A H 0.433506 0.920226 0.883651 0.039 Uiso 1 1 calc R U . . .
H1B H 0.400148 0.976071 0.904568 0.039 Uiso 1 1 calc R U . . .
N2 N 0.2250(4) 0.8247(4) 0.90761(11) 0.0276(14) Uani 1 1 d . . . . .
H2A H 0.170691 0.839815 0.915751 0.033 Uiso 1 1 calc R U . . .
H2B H 0.215860 0.767229 0.900327 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2987(6) 1.0956(5) 0.94306(13) 0.0293(16) Uani 1 1 d . . . . .
C2 C 0.3735(6) 1.1454(6) 0.95452(15) 0.0329(18) Uani 1 1 d . . . . .
C3 C 0.3806(5) 1.1388(6) 0.97986(14) 0.0325(17) Uani 1 1 d . . . . .
H3 H 0.431712 1.170507 0.987767 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3149(5) 1.0872(5) 0.99411(14) 0.0287(16) Uani 1 1 d . . . . .
C5 C 0.2413(6) 1.0432(5) 0.98196(13) 0.0287(15) Uani 1 1 d . . . . .
H5 H 0.195186 1.010096 0.991343 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2296(5) 1.0440(5) 0.95635(13) 0.0265(15) Uani 1 1 d . . . . .
C7 C 0.1450(5) 0.9894(5) 0.94708(13) 0.0258(15) Uani 1 1 d . . . . .
C8 C 0.0861(5) 1.0227(5) 0.92827(13) 0.0260(15) Uani 1 1 d . . . . .
C9 C -0.0082(6) 0.9883(6) 0.92532(14) 0.0296(16) Uani 1 1 d . . . . .
C10 C -0.0329(6) 0.9094(6) 0.93959(14) 0.0334(18) Uani 1 1 d . . . . .
H10 H -0.095020 0.883638 0.937785 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0279(6) 0.8668(5) 0.95617(14) 0.0288(17) Uani 1 1 d . . . . .
C12 C 0.1162(5) 0.9089(5) 0.96005(13) 0.0280(16) Uani 1 1 d . . . . .
H12 H 0.157931 0.882270 0.971803 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4472(7) 1.2076(6) 0.94010(15) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.5143(8) 1.2602(10) 0.95751(19) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.555260 1.303529 0.948254 0.104 Uiso 1 1 calc R U . . .
H14B H 0.553938 1.213768 0.966159 0.104 Uiso 1 1 calc R U . . .
H14C H 0.476719 1.296778 0.969238 0.104 Uiso 1 1 calc R U . . .
C15 C 0.5081(7) 1.1452(8) 0.92307(19) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.466873 1.114664 0.911010 0.078 Uiso 1 1 calc R U . . .
H15B H 0.540901 1.096197 0.932593 0.078 Uiso 1 1 calc R U . . .
H15C H 0.555295 1.185103 0.914783 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3956(8) 1.2830(7) 0.92511(18) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.364834 1.328886 0.936003 0.080 Uiso 1 1 calc R U . . .
H16B H 0.347218 1.252348 0.914948 0.080 Uiso 1 1 calc R U . . .
H16C H 0.441577 1.316340 0.914762 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3266(6) 1.0846(7) 1.02162(15) 0.0371(19) Uani 1 1 d . . . . .
C18 C 0.2554(8) 1.0187(8) 1.03374(15) 0.051(2) Uani 1 1 d . . . . .
H18A H 0.267819 1.016660 1.051234 0.076 Uiso 1 1 calc R U . . .
H18B H 0.261575 0.954519 1.026934 0.076 Uiso 1 1 calc R U . . .
H18C H 0.190657 1.042437 1.030884 0.076 Uiso 1 1 calc R U . . .
C19 C 0.3138(8) 1.1848(7) 1.03178(17) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.248977 1.207073 1.028348 0.073 Uiso 1 1 calc R U . . .
H19B H 0.359869 1.227827 1.024149 0.073 Uiso 1 1 calc R U . . .
H19C H 0.324188 1.183898 1.049364 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4286(8) 1.0490(9) 1.02768(17) 0.056(3) Uani 1 1 d . . . . .
H20A H 0.434646 1.040013 1.045246 0.083 Uiso 1 1 calc R U . . .
H20B H 0.475305 1.096307 1.022210 0.083 Uiso 1 1 calc R U . . .
H20C H 0.440288 0.988369 1.019391 0.083 Uiso 1 1 calc R U . . .
C21 C -0.0892(6) 1.0339(6) 0.90983(15) 0.0342(18) Uani 1 1 d . . . . .
C22 C -0.0557(8) 1.1115(8) 0.8916(2) 0.056(3) Uani 1 1 d . . . . .
H22A H -0.014701 1.082358 0.879244 0.085 Uiso 1 1 calc R U . . .
H22B H -0.019871 1.160815 0.900278 0.085 Uiso 1 1 calc R U . . .
H22C H -0.111283 1.140344 0.883721 0.085 Uiso 1 1 calc R U . . .
C23 C -0.1582(7) 1.0813(8) 0.92758(19) 0.056(3) Uani 1 1 d . . . . .
H23A H -0.210080 1.111561 0.918517 0.083 Uiso 1 1 calc R U . . .
H23B H -0.124171 1.129630 0.937050 0.083 Uiso 1 1 calc R U . . .
H23C H -0.184528 1.033082 0.938556 0.083 Uiso 1 1 calc R U . . .
C24 C -0.1421(7) 0.9603(7) 0.89478(17) 0.045(2) Uani 1 1 d . . . . .
H24A H -0.170922 0.912829 0.905557 0.068 Uiso 1 1 calc R U . . .
H24B H -0.097393 0.928774 0.883734 0.068 Uiso 1 1 calc R U . . .
H24C H -0.192168 0.991843 0.885330 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0011(6) 0.7742(6) 0.96963(15) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.0344(10) 0.7768(10) 0.9960(2) 0.084(4) Uani 1 1 d . . . . .
H26A H 0.000989 0.827880 1.004608 0.126 Uiso 1 1 calc R U . . .
H26B H 0.103189 0.788676 0.996481 0.126 Uiso 1 1 calc R U . . .
H26C H 0.020457 0.715590 1.003747 0.126 Uiso 1 1 calc R U . . .
C27 C 0.0511(11) 0.6923(8) 0.9565(3) 0.082(4) Uani 1 1 d . . . . .
H27A H 0.119996 0.696954 0.959146 0.124 Uiso 1 1 calc R U . . .
H27B H 0.037474 0.695987 0.939105 0.124 Uiso 1 1 calc R U . . .
H27C H 0.027886 0.631412 0.962918 0.124 Uiso 1 1 calc R U . . .
C28 C -0.1062(7) 0.7556(9) 0.9686(2) 0.067(3) Uani 1 1 d . . . . .
H28A H -0.121178 0.697930 0.977903 0.101 Uiso 1 1 calc R U . . .
H28B H -0.125859 0.746854 0.951695 0.101 Uiso 1 1 calc R U . . .
H28C H -0.140264 0.809973 0.975604 0.101 Uiso 1 1 calc R U . . .
C29 C 0.2299(6) 1.1448(6) 0.85598(14) 0.0353(19) Uani 1 1 d . . . . .
H29A H 0.265333 1.198351 0.848543 0.042 Uiso 1 1 calc R U . . .
H29B H 0.165052 1.143591 0.848896 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2621(7) 1.0122(7) 0.81742(13) 0.0412(18) Uani 1 1 d . U . . .
C31 C 0.2027(8) 0.9399(8) 0.80987(17) 0.054(2) Uani 1 1 d . U . . .
H31 H 0.177193 0.896826 0.821459 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1800(10) 0.9295(10) 0.78567(19) 0.069(3) Uani 1 1 d . U . . .
H32 H 0.141110 0.877929 0.780479 0.082 Uiso 1 1 calc R U . . .
C33 C 0.2144(10) 0.9949(10) 0.7690(2) 0.072(3) Uani 1 1 d . U . . .
H33 H 0.193831 0.991128 0.752593 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2766(9) 1.0639(10) 0.77544(19) 0.072(3) Uani 1 1 d . U . . .
H34 H 0.305740 1.102958 0.763470 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2971(8) 1.0768(9) 0.79978(17) 0.062(2) Uani 1 1 d . U . . .
H35 H 0.334982 1.129466 0.804714 0.074 Uiso 1 1 calc R U . . .
C36 C 0.4181(6) 1.0573(6) 0.84867(13) 0.0307(17) Uani 1 1 d . . . . .
C37 C 0.4786(7) 0.9847(7) 0.84104(16) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.452023 0.927444 0.834844 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5768(7) 0.9941(7) 0.84227(17) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.617019 0.943390 0.837191 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6164(7) 1.0794(7) 0.85113(18) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.683538 1.087257 0.852055 0.061 Uiso 1 1 calc R U . . .
C40 C 0.5561(7) 1.1516(8) 0.85845(19) 0.054(2) Uani 1 1 d . . . . .
H40 H 0.582004 1.209433 0.864502 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4578(7) 1.1405(6) 0.85708(18) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.417439 1.191247 0.862026 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4005(6) 0.8370(5) 0.91168(14) 0.0293(16) Uani 1 1 d . . . . .
H42 H 0.414237 0.781068 0.900985 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3044(6) 0.8164(5) 0.92522(14) 0.0279(16) Uani 1 1 d . . . . .
H43 H 0.295573 0.866314 0.937979 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4828(6) 0.8474(5) 0.92908(13) 0.0287(16) Uani 1 1 d . . . . .
C45 C 0.4763(6) 0.9037(6) 0.95007(15) 0.0356(19) Uani 1 1 d . . . . .
H45 H 0.417928 0.934785 0.953759 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5536(7) 0.9147(7) 0.96555(15) 0.043(2) Uani 1 1 d . . . . .
H46 H 0.548615 0.954164 0.979502 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6376(7) 0.8679(7) 0.96050(17) 0.046(2) Uani 1 1 d . . . . .
H47 H 0.689559 0.871599 0.971506 0.055 Uiso 1 1 calc R U . . .
C48 C 0.6459(7) 0.8155(8) 0.93936(18) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.705196 0.786924 0.935320 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5688(7) 0.8046(7) 0.92407(16) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.575218 0.766816 0.909854 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3129(6) 0.7215(6) 0.93760(16) 0.0378(18) Uani 1 1 d . U . . .
C51 C 0.3202(8) 0.6361(7) 0.9242(2) 0.054(2) Uani 1 1 d . U . . .
H51 H 0.317847 0.638114 0.906943 0.065 Uiso 1 1 calc R U . . .
C52 C 0.3304(10) 0.5518(9) 0.9356(3) 0.076(3) Uani 1 1 d . U . . .
H52 H 0.333096 0.494737 0.926338 0.091 Uiso 1 1 calc R U . . .
C53 C 0.3369(10) 0.5475(9) 0.9608(3) 0.079(3) Uani 1 1 d . U . . .
H53 H 0.346939 0.487817 0.968495 0.095 Uiso 1 1 calc R U . . .
C54 C 0.3294(9) 0.6252(9) 0.9740(2) 0.071(3) Uani 1 1 d . U . . .
H54 H 0.332293 0.620605 0.991217 0.085 Uiso 1 1 calc R U . . .
C55 C 0.3170(7) 0.7152(8) 0.96300(18) 0.053(2) Uani 1 1 d . U . . .
H55 H 0.311544 0.770973 0.972684 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.132(7) . ?
Ru1 P1 2.173(2) . ?
Ru1 N2 2.185(6) . ?
Ru1 P2 2.247(2) . ?
Ru1 Cl2 2.412(2) . ?
Ru1 Cl1 2.477(2) . ?
P1 O3 1.612(5) . ?
P1 O1 1.625(5) . ?
P1 O2 1.630(5) . ?
P2 C36 1.816(8) . ?
P2 C30 1.829(8) . ?
P2 C29 1.848(8) . ?
O1 C1 1.388(9) . ?
O2 C8 1.391(9) . ?
O3 C29 1.437(9) . ?
N1 C42 1.500(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C43 1.482(10) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C2 1.411(11) . ?
C1 C6 1.415(11) . ?
C2 C3 1.403(12) . ?
C2 C13 1.570(12) . ?
C3 C4 1.411(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(11) . ?
C4 C17 1.525(11) . ?
C5 C6 1.420(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.503(11) . ?
C7 C12 1.397(11) . ?
C7 C8 1.405(11) . ?
C8 C9 1.418(11) . ?
C9 C10 1.401(11) . ?
C9 C21 1.560(11) . ?
C10 C11 1.385(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(11) . ?
C11 C25 1.544(11) . ?
C12 H12 0.9500 . ?
C13 C16 1.525(14) . ?
C13 C14 1.534(12) . ?
C13 C15 1.543(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.516(13) . ?
C17 C19 1.525(13) . ?
C17 C20 1.553(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.519(12) . ?
C21 C23 1.528(13) . ?
C21 C22 1.556(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.525(15) . ?
C25 C27 1.528(16) . ?
C25 C28 1.530(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.378(15) . ?
C30 C35 1.417(13) . ?
C31 C32 1.379(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.352(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.374(13) . ?
C36 C37 1.392(12) . ?
C37 C38 1.386(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(14) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C44 1.509(11) . ?
C42 C43 1.568(11) . ?
C42 H42 1.0000 . ?
C43 C50 1.501(11) . ?
C43 H43 1.0000 . ?
C44 C49 1.377(12) . ?
C44 C45 1.404(11) . ?
C45 C46 1.389(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.403(13) . ?
C50 C51 1.413(14) . ?
C51 C52 1.347(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.32(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(15) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P1 92.42(19) . . ?
N1 Ru1 N2 79.5(2) . . ?
P1 Ru1 N2 102.76(17) . . ?
N1 Ru1 P2 96.68(18) . . ?
P1 Ru1 P2 82.91(7) . . ?
N2 Ru1 P2 173.23(18) . . ?
N1 Ru1 Cl2 171.53(18) . . ?
P1 Ru1 Cl2 91.28(7) . . ?
N2 Ru1 Cl2 92.23(17) . . ?
P2 Ru1 Cl2 91.34(8) . . ?
N1 Ru1 Cl1 85.62(19) . . ?
P1 Ru1 Cl1 174.12(8) . . ?
N2 Ru1 Cl1 82.37(17) . . ?
P2 Ru1 Cl1 91.80(7) . . ?
Cl2 Ru1 Cl1 91.41(7) . . ?
O3 P1 O1 96.6(3) . . ?
O3 P1 O2 96.5(3) . . ?
O1 P1 O2 100.6(3) . . ?
O3 P1 Ru1 114.8(2) . . ?
O1 P1 Ru1 114.6(2) . . ?
O2 P1 Ru1 128.1(2) . . ?
C36 P2 C30 103.2(4) . . ?
C36 P2 C29 106.8(4) . . ?
C30 P2 C29 102.1(4) . . ?
C36 P2 Ru1 112.8(2) . . ?
C30 P2 Ru1 124.6(3) . . ?
C29 P2 Ru1 105.7(3) . . ?
C1 O1 P1 129.6(5) . . ?
C8 O2 P1 115.4(5) . . ?
C29 O3 P1 117.3(5) . . ?
C42 N1 Ru1 113.0(5) . . ?
C42 N1 H1A 109.0 . . ?
Ru1 N1 H1A 109.0 . . ?
C42 N1 H1B 109.0 . . ?
Ru1 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C43 N2 Ru1 112.9(4) . . ?
C43 N2 H2A 109.0 . . ?
Ru1 N2 H2A 109.0 . . ?
C43 N2 H2B 109.0 . . ?
Ru1 N2 H2B 109.0 . . ?
H2A N2 H2B 107.8 . . ?
O1 C1 C2 115.1(7) . . ?
O1 C1 C6 122.7(7) . . ?
C2 C1 C6 122.1(7) . . ?
C3 C2 C1 117.8(7) . . ?
C3 C2 C13 119.6(7) . . ?
C1 C2 C13 122.6(7) . . ?
C2 C3 C4 122.8(7) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.7(7) . . ?
C5 C4 C17 123.6(7) . . ?
C3 C4 C17 119.7(7) . . ?
C4 C5 C6 124.5(7) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C5 116.0(7) . . ?
C1 C6 C7 128.8(7) . . ?
C5 C6 C7 115.2(6) . . ?
C12 C7 C8 118.4(7) . . ?
C12 C7 C6 117.9(6) . . ?
C8 C7 C6 123.1(6) . . ?
O2 C8 C7 117.2(6) . . ?
O2 C8 C9 121.5(7) . . ?
C7 C8 C9 121.3(7) . . ?
C10 C9 C8 115.8(7) . . ?
C10 C9 C21 116.8(7) . . ?
C8 C9 C21 127.1(7) . . ?
C11 C10 C9 124.0(8) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 C12 117.8(7) . . ?
C10 C11 C25 122.1(7) . . ?
C12 C11 C25 120.1(7) . . ?
C11 C12 C7 121.5(7) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C16 C13 C14 107.3(9) . . ?
C16 C13 C15 109.2(7) . . ?
C14 C13 C15 108.2(9) . . ?
C16 C13 C2 110.3(8) . . ?
C14 C13 C2 110.8(7) . . ?
C15 C13 C2 110.9(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 108.8(8) . . ?
C18 C17 C4 112.4(7) . . ?
C19 C17 C4 109.2(7) . . ?
C18 C17 C20 108.5(8) . . ?
C19 C17 C20 109.1(8) . . ?
C4 C17 C20 108.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 109.6(8) . . ?
C24 C21 C22 105.7(8) . . ?
C23 C21 C22 107.5(8) . . ?
C24 C21 C9 112.1(7) . . ?
C23 C21 C9 106.9(7) . . ?
C22 C21 C9 114.9(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.1(10) . . ?
C26 C25 C28 109.9(9) . . ?
C27 C25 C28 107.9(10) . . ?
C26 C25 C11 111.2(8) . . ?
C27 C25 C11 107.2(7) . . ?
C28 C25 C11 111.5(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 P2 109.8(5) . . ?
O3 C29 H29A 109.7 . . ?
P2 C29 H29A 109.7 . . ?
O3 C29 H29B 109.7 . . ?
P2 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C35 118.3(8) . . ?
C31 C30 P2 122.4(7) . . ?
C35 C30 P2 119.3(7) . . ?
C30 C31 C32 120.7(11) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 119.3(12) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 121.7(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.9(11) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C30 120.6(11) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 118.5(8) . . ?
C41 C36 P2 124.0(7) . . ?
C37 C36 P2 117.2(6) . . ?
C38 C37 C36 121.5(9) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 119.3(9) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 118.9(9) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 120.7(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 121.0(9) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
N1 C42 C44 112.2(6) . . ?
N1 C42 C43 109.6(6) . . ?
C44 C42 C43 112.0(6) . . ?
N1 C42 H42 107.6 . . ?
C44 C42 H42 107.6 . . ?
C43 C42 H42 107.6 . . ?
N2 C43 C50 115.3(6) . . ?
N2 C43 C42 108.7(6) . . ?
C50 C43 C42 108.1(7) . . ?
N2 C43 H43 108.2 . . ?
C50 C43 H43 108.2 . . ?
C42 C43 H43 108.2 . . ?
C49 C44 C45 117.9(7) . . ?
C49 C44 C42 120.2(7) . . ?
C45 C44 C42 121.9(7) . . ?
C46 C45 C44 121.2(8) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 119.4(8) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 119.8(8) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.5(9) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C44 C49 C48 121.1(8) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C55 C50 C51 117.8(9) . . ?
C55 C50 C43 120.8(8) . . ?
C51 C50 C43 121.4(8) . . ?
C52 C51 C50 120.6(11) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 120.7(13) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.8(11) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.8(12) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 119.3(11) . . ?
C50 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 C1 132.6(7) . . . . ?
O2 P1 O1 C1 34.7(7) . . . . ?
Ru1 P1 O1 C1 -106.3(6) . . . . ?
O3 P1 O2 C8 172.3(5) . . . . ?
O1 P1 O2 C8 -89.7(5) . . . . ?
Ru1 P1 O2 C8 43.6(6) . . . . ?
O1 P1 O3 C29 132.1(6) . . . . ?
O2 P1 O3 C29 -126.3(6) . . . . ?
Ru1 P1 O3 C29 11.2(6) . . . . ?
P1 O1 C1 C2 -169.0(6) . . . . ?
P1 O1 C1 C6 13.5(11) . . . . ?
O1 C1 C2 C3 -174.5(7) . . . . ?
C6 C1 C2 C3 3.0(12) . . . . ?
O1 C1 C2 C13 6.1(12) . . . . ?
C6 C1 C2 C13 -176.4(7) . . . . ?
C1 C2 C3 C4 -1.9(13) . . . . ?
C13 C2 C3 C4 177.6(8) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C2 C3 C4 C17 -179.2(8) . . . . ?
C3 C4 C5 C6 2.2(12) . . . . ?
C17 C4 C5 C6 -179.3(7) . . . . ?
O1 C1 C6 C5 175.7(7) . . . . ?
C2 C1 C6 C5 -1.6(11) . . . . ?
O1 C1 C6 C7 -4.2(12) . . . . ?
C2 C1 C6 C7 178.5(8) . . . . ?
C4 C5 C6 C1 -1.1(11) . . . . ?
C4 C5 C6 C7 178.8(7) . . . . ?
C1 C6 C7 C12 148.0(8) . . . . ?
C5 C6 C7 C12 -31.9(9) . . . . ?
C1 C6 C7 C8 -41.3(11) . . . . ?
C5 C6 C7 C8 138.8(7) . . . . ?
P1 O2 C8 C7 60.1(7) . . . . ?
P1 O2 C8 C9 -122.2(7) . . . . ?
C12 C7 C8 O2 -170.2(6) . . . . ?
C6 C7 C8 O2 19.1(10) . . . . ?
C12 C7 C8 C9 12.1(11) . . . . ?
C6 C7 C8 C9 -158.6(7) . . . . ?
O2 C8 C9 C10 172.5(7) . . . . ?
C7 C8 C9 C10 -9.9(11) . . . . ?
O2 C8 C9 C21 -13.5(12) . . . . ?
C7 C8 C9 C21 164.1(7) . . . . ?
C8 C9 C10 C11 1.5(12) . . . . ?
C21 C9 C10 C11 -173.2(7) . . . . ?
C9 C10 C11 C12 4.6(12) . . . . ?
C9 C10 C11 C25 -173.8(8) . . . . ?
C10 C11 C12 C7 -2.4(11) . . . . ?
C25 C11 C12 C7 176.0(7) . . . . ?
C8 C7 C12 C11 -5.6(11) . . . . ?
C6 C7 C12 C11 165.5(7) . . . . ?
C3 C2 C13 C16 -123.2(9) . . . . ?
C1 C2 C13 C16 56.2(11) . . . . ?
C3 C2 C13 C14 -4.5(12) . . . . ?
C1 C2 C13 C14 174.9(9) . . . . ?
C3 C2 C13 C15 115.7(9) . . . . ?
C1 C2 C13 C15 -64.9(11) . . . . ?
C5 C4 C17 C18 6.8(12) . . . . ?
C3 C4 C17 C18 -174.8(8) . . . . ?
C5 C4 C17 C19 -114.1(9) . . . . ?
C3 C4 C17 C19 64.3(10) . . . . ?
C5 C4 C17 C20 127.0(9) . . . . ?
C3 C4 C17 C20 -54.6(11) . . . . ?
C10 C9 C21 C24 -50.9(10) . . . . ?
C8 C9 C21 C24 135.1(9) . . . . ?
C10 C9 C21 C23 69.2(10) . . . . ?
C8 C9 C21 C23 -104.8(10) . . . . ?
C10 C9 C21 C22 -171.6(8) . . . . ?
C8 C9 C21 C22 14.4(12) . . . . ?
C10 C11 C25 C26 -140.9(10) . . . . ?
C12 C11 C25 C26 40.7(12) . . . . ?
C10 C11 C25 C27 99.9(11) . . . . ?
C12 C11 C25 C27 -78.5(11) . . . . ?
C10 C11 C25 C28 -17.9(12) . . . . ?
C12 C11 C25 C28 163.7(9) . . . . ?
P1 O3 C29 P2 -29.0(7) . . . . ?
C36 P2 C29 O3 -87.2(6) . . . . ?
C30 P2 C29 O3 164.8(6) . . . . ?
Ru1 P2 C29 O3 33.2(6) . . . . ?
C36 P2 C30 C31 138.0(9) . . . . ?
C29 P2 C30 C31 -111.2(9) . . . . ?
Ru1 P2 C30 C31 7.8(11) . . . . ?
C36 P2 C30 C35 -45.6(10) . . . . ?
C29 P2 C30 C35 65.2(10) . . . . ?
Ru1 P2 C30 C35 -175.8(7) . . . . ?
C35 C30 C31 C32 1.6(17) . . . . ?
P2 C30 C31 C32 178.0(9) . . . . ?
C30 C31 C32 C33 -2.6(19) . . . . ?
C31 C32 C33 C34 6(2) . . . . ?
C32 C33 C34 C35 -8(2) . . . . ?
C33 C34 C35 C30 7(2) . . . . ?
C31 C30 C35 C34 -3.8(18) . . . . ?
P2 C30 C35 C34 179.6(10) . . . . ?
C30 P2 C36 C41 120.8(8) . . . . ?
C29 P2 C36 C41 13.5(8) . . . . ?
Ru1 P2 C36 C41 -102.2(7) . . . . ?
C30 P2 C36 C37 -65.0(7) . . . . ?
C29 P2 C36 C37 -172.3(6) . . . . ?
Ru1 P2 C36 C37 72.0(7) . . . . ?
C41 C36 C37 C38 1.4(13) . . . . ?
P2 C36 C37 C38 -173.1(7) . . . . ?
C36 C37 C38 C39 -0.9(15) . . . . ?
C37 C38 C39 C40 0.2(15) . . . . ?
C38 C39 C40 C41 -0.2(16) . . . . ?
C37 C36 C41 C40 -1.3(14) . . . . ?
P2 C36 C41 C40 172.8(8) . . . . ?
C39 C40 C41 C36 0.7(16) . . . . ?
Ru1 N1 C42 C44 -160.7(5) . . . . ?
Ru1 N1 C42 C43 -35.6(7) . . . . ?
Ru1 N2 C43 C50 -154.7(6) . . . . ?
Ru1 N2 C43 C42 -33.2(7) . . . . ?
N1 C42 C43 N2 44.5(8) . . . . ?
C44 C42 C43 N2 169.7(6) . . . . ?
N1 C42 C43 C50 170.3(6) . . . . ?
C44 C42 C43 C50 -64.5(8) . . . . ?
N1 C42 C44 C49 -99.8(9) . . . . ?
C43 C42 C44 C49 136.5(8) . . . . ?
N1 C42 C44 C45 77.3(9) . . . . ?
C43 C42 C44 C45 -46.4(10) . . . . ?
C49 C44 C45 C46 -1.0(13) . . . . ?
C42 C44 C45 C46 -178.2(8) . . . . ?
C44 C45 C46 C47 -1.4(14) . . . . ?
C45 C46 C47 C48 4.1(16) . . . . ?
C46 C47 C48 C49 -4.3(17) . . . . ?
C45 C44 C49 C48 0.8(14) . . . . ?
C42 C44 C49 C48 178.0(9) . . . . ?
C47 C48 C49 C44 1.8(17) . . . . ?
N2 C43 C50 C55 -127.3(8) . . . . ?
C42 C43 C50 C55 110.9(9) . . . . ?
N2 C43 C50 C51 54.9(11) . . . . ?
C42 C43 C50 C51 -66.9(10) . . . . ?
C55 C50 C51 C52 0.3(16) . . . . ?
C43 C50 C51 C52 178.2(10) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C51 C50 C55 C54 0.8(14) . . . . ?
C43 C50 C55 C54 -177.1(9) . . . . ?
C53 C54 C55 C50 -0.1(18) . . . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.172




###END






####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cis-1a-M
_database_code_depnum_ccdc_archive 'CCDC 2045801'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H68 Cl2 N2 O3 P2 Ru'
_chemical_formula_sum            'C55 H68 Cl2 N2 O3 P2 Ru'
_chemical_formula_weight         1039.02

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.485(3)
_cell_length_b                   13.276(3)
_cell_length_c                   16.008(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.344(6)
_cell_angle_gamma                90
_cell_volume                     2982.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.31

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.2
_diffrn_reflns_number            38350
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.451
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10789
_reflns_number_gt                10364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.6833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4754 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.022(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10789
_refine_ls_number_parameters     598
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.368
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.18909(2) 0.37730(2) 0.01419(2) 0.01863(8) Uani 1 1 d . . . . .
Cl1 Cl 0.03228(6) 0.31924(8) -0.07250(6) 0.0306(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15334(7) 0.54909(7) -0.03130(6) 0.0330(2) Uani 1 1 d . . . . .
P1 P 0.33513(6) 0.41160(7) 0.08223(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.25647(6) 0.33897(8) -0.09382(6) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.38677(18) 0.3246(2) 0.15029(16) 0.0263(6) Uani 1 1 d . . . . .
O2 O 0.37737(17) 0.5124(2) 0.13672(16) 0.0226(5) Uani 1 1 d . . . . .
O3 O 0.41066(17) 0.4107(2) 0.02229(15) 0.0266(6) Uani 1 1 d . . . . .
N1 N 0.1974(2) 0.2307(2) 0.0682(2) 0.0237(7) Uani 1 1 d . . . . .
H1A H 0.185011 0.184385 0.024919 0.028 Uiso 1 1 calc R U . . .
H1B H 0.257626 0.219723 0.100668 0.028 Uiso 1 1 calc R U . . .
N2 N 0.1091(2) 0.4015(2) 0.11129(19) 0.0243(7) Uani 1 1 d . . . . .
H2A H 0.130809 0.458161 0.141825 0.029 Uiso 1 1 calc R U . . .
H2B H 0.046509 0.410900 0.084716 0.029 Uiso 1 1 calc R U . . .
C1 C 0.4178(2) 0.3281(3) 0.2400(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.4842(2) 0.2519(3) 0.2778(2) 0.0256(8) Uani 1 1 d . . . . .
C3 C 0.5074(3) 0.2447(3) 0.3680(2) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.550113 0.193161 0.394665 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4712(3) 0.3090(3) 0.4203(3) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.4098(2) 0.3839(4) 0.3805(2) 0.0264(7) Uani 1 1 d . . . . .
H5 H 0.386351 0.430080 0.415667 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3799(2) 0.3954(3) 0.2897(2) 0.0218(8) Uani 1 1 d . . . . .
C7 C 0.3138(2) 0.4834(3) 0.2590(2) 0.0217(8) Uani 1 1 d . . . . .
C8 C 0.3226(2) 0.5479(3) 0.1920(2) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.2819(2) 0.6447(3) 0.1809(2) 0.0225(8) Uani 1 1 d . . . . .
C10 C 0.2179(3) 0.6657(3) 0.2313(3) 0.0270(9) Uani 1 1 d . . . . .
H10 H 0.187270 0.729451 0.224234 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1961(3) 0.5995(3) 0.2913(2) 0.0253(8) Uani 1 1 d . . . . .
C12 C 0.2473(3) 0.5099(3) 0.3060(2) 0.0239(8) Uani 1 1 d . . . . .
H12 H 0.237106 0.465275 0.349190 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5304(3) 0.1793(3) 0.2236(3) 0.0343(10) Uani 1 1 d . . . . .
C14 C 0.6066(4) 0.1123(5) 0.2825(3) 0.0537(14) Uani 1 1 d . . . . .
H14A H 0.576199 0.068864 0.317453 0.081 Uiso 1 1 calc R U . . .
H14B H 0.654317 0.154924 0.320459 0.081 Uiso 1 1 calc R U . . .
H14C H 0.637556 0.070406 0.246949 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4562(3) 0.1089(4) 0.1690(3) 0.0448(11) Uani 1 1 d . . . . .
H15A H 0.407492 0.148716 0.129161 0.067 Uiso 1 1 calc R U . . .
H15B H 0.426140 0.069243 0.206711 0.067 Uiso 1 1 calc R U . . .
H15C H 0.487159 0.063483 0.136069 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5820(3) 0.2408(4) 0.1671(3) 0.0429(11) Uani 1 1 d . . . . .
H16A H 0.614299 0.194858 0.135689 0.064 Uiso 1 1 calc R U . . .
H16B H 0.629051 0.285311 0.203802 0.064 Uiso 1 1 calc R U . . .
H16C H 0.535426 0.281407 0.125830 0.064 Uiso 1 1 calc R U . . .
C17 C 0.4984(4) 0.2989(4) 0.5199(3) 0.0500(10) Uani 1 1 d . U . . .
C18 C 0.5474(5) 0.3957(5) 0.5581(4) 0.0860(16) Uani 1 1 d . U . . .
H18A H 0.566421 0.390155 0.621083 0.129 Uiso 1 1 calc R U . . .
H18B H 0.503296 0.452444 0.541637 0.129 Uiso 1 1 calc R U . . .
H18C H 0.603961 0.407024 0.536140 0.129 Uiso 1 1 calc R U . . .
C19 C 0.4068(5) 0.2913(6) 0.5513(4) 0.0809(15) Uani 1 1 d . U . . .
H19A H 0.373356 0.228677 0.529797 0.121 Uiso 1 1 calc R U . . .
H19B H 0.365539 0.348924 0.529555 0.121 Uiso 1 1 calc R U . . .
H19C H 0.422861 0.291352 0.614443 0.121 Uiso 1 1 calc R U . . .
C20 C 0.5597(5) 0.2093(5) 0.5520(4) 0.0773(15) Uani 1 1 d . U . . .
H20A H 0.618800 0.213874 0.532968 0.116 Uiso 1 1 calc R U . . .
H20B H 0.525499 0.147640 0.528989 0.116 Uiso 1 1 calc R U . . .
H20C H 0.574785 0.207695 0.615184 0.116 Uiso 1 1 calc R U . . .
C21 C 0.3093(3) 0.7311(3) 0.1255(2) 0.0254(8) Uani 1 1 d . . . . .
C22 C 0.3630(3) 0.6997(3) 0.0587(3) 0.0365(10) Uani 1 1 d . . . . .
H22A H 0.378672 0.759714 0.029287 0.055 Uiso 1 1 calc R U . . .
H22B H 0.322999 0.654513 0.016474 0.055 Uiso 1 1 calc R U . . .
H22C H 0.421922 0.664854 0.087641 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2198(3) 0.7892(4) 0.0768(3) 0.0377(10) Uani 1 1 d . . . . .
H23A H 0.238267 0.841757 0.041138 0.057 Uiso 1 1 calc R U . . .
H23B H 0.189040 0.820243 0.118498 0.057 Uiso 1 1 calc R U . . .
H23C H 0.175267 0.742499 0.039968 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3739(3) 0.8028(4) 0.1904(3) 0.0450(11) Uani 1 1 d . . . . .
H24A H 0.430770 0.766356 0.221762 0.067 Uiso 1 1 calc R U . . .
H24B H 0.338986 0.828028 0.231250 0.067 Uiso 1 1 calc R U . . .
H24C H 0.392981 0.859599 0.159282 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1183(3) 0.6236(3) 0.3392(3) 0.0343(9) Uani 1 1 d . . . . .
C26 C 0.0231(4) 0.6108(7) 0.2784(4) 0.085(2) Uani 1 1 d . U . . .
H26A H -0.026135 0.638101 0.304394 0.128 Uiso 1 1 calc R U . . .
H26B H 0.011003 0.539026 0.265996 0.128 Uiso 1 1 calc R U . . .
H26C H 0.021674 0.646826 0.224638 0.128 Uiso 1 1 calc R U . . .
C27 C 0.1276(5) 0.7317(5) 0.3718(5) 0.0792(19) Uani 1 1 d . U . . .
H27A H 0.119037 0.777922 0.322721 0.119 Uiso 1 1 calc R U . . .
H27B H 0.190873 0.741719 0.410428 0.119 Uiso 1 1 calc R U . . .
H27C H 0.078719 0.745122 0.403154 0.119 Uiso 1 1 calc R U . . .
C28 C 0.1256(4) 0.5575(5) 0.4183(4) 0.0630(15) Uani 1 1 d . U . . .
H28A H 0.084739 0.584981 0.453301 0.095 Uiso 1 1 calc R U . . .
H28B H 0.191802 0.556068 0.452604 0.095 Uiso 1 1 calc R U . . .
H28C H 0.104918 0.488954 0.400040 0.095 Uiso 1 1 calc R U . . .
C29 C 0.3715(3) 0.4071(3) -0.0700(2) 0.0288(9) Uani 1 1 d . . . . .
H29A H 0.416502 0.372325 -0.097790 0.035 Uiso 1 1 calc R U . . .
H29B H 0.361670 0.476430 -0.093344 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2050(2) 0.3695(4) -0.2078(2) 0.0296(8) Uani 1 1 d . . . . .
C31 C 0.1339(4) 0.4415(4) -0.2294(3) 0.0494(13) Uani 1 1 d . . . . .
H31 H 0.111669 0.474356 -0.185395 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0946(4) 0.4659(5) -0.3165(3) 0.0632(16) Uani 1 1 d . . . . .
H32 H 0.046383 0.515872 -0.331592 0.076 Uiso 1 1 calc R U . . .
C33 C 0.1268(4) 0.4165(5) -0.3802(3) 0.0660(17) Uani 1 1 d . . . . .
H33 H 0.099803 0.431897 -0.439154 0.079 Uiso 1 1 calc R U . . .
C34 C 0.1975(4) 0.3455(5) -0.3584(3) 0.0678(18) Uani 1 1 d . . . . .
H34 H 0.219157 0.311722 -0.402316 0.081 Uiso 1 1 calc R U . . .
C35 C 0.2375(4) 0.3228(5) -0.2721(3) 0.0567(14) Uani 1 1 d . . . . .
H35 H 0.287583 0.274778 -0.257384 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2854(3) 0.2051(3) -0.0976(2) 0.0257(8) Uani 1 1 d . . . . .
C37 C 0.2086(3) 0.1384(3) -0.1261(3) 0.0406(11) Uani 1 1 d . . . . .
H37 H 0.145986 0.164312 -0.147174 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2235(4) 0.0354(4) -0.1237(4) 0.0512(13) Uani 1 1 d . . . . .
H38 H 0.171153 -0.008910 -0.143407 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3139(4) -0.0032(4) -0.0929(3) 0.0506(13) Uani 1 1 d . . . . .
H39 H 0.323774 -0.073956 -0.091489 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3901(4) 0.0613(4) -0.0642(3) 0.0504(13) Uani 1 1 d . . . . .
H40 H 0.452523 0.034837 -0.043217 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3753(3) 0.1660(4) -0.0659(3) 0.0379(10) Uani 1 1 d . . . . .
H41 H 0.427599 0.210012 -0.045013 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1284(2) 0.2164(3) 0.1233(2) 0.0223(8) Uani 1 1 d . . . . .
H42 H 0.064656 0.200042 0.084582 0.027 Uiso 1 1 calc R U . . .
C43 C 0.1187(3) 0.3141(3) 0.1715(2) 0.0244(8) Uani 1 1 d . . . . .
H43 H 0.178453 0.323478 0.218039 0.029 Uiso 1 1 calc R U . . .
C44 C 0.1574(3) 0.1298(3) 0.1866(2) 0.0242(8) Uani 1 1 d . . . . .
C45 C 0.1007(3) 0.0445(3) 0.1800(3) 0.0295(9) Uani 1 1 d . . . . .
H45 H 0.044339 0.039070 0.134824 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1267(3) -0.0337(3) 0.2400(3) 0.0391(11) Uani 1 1 d . . . . .
H46 H 0.087830 -0.092001 0.235308 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2089(3) -0.0265(3) 0.3061(3) 0.0402(11) Uani 1 1 d . . . . .
H47 H 0.226327 -0.079700 0.346632 0.048 Uiso 1 1 calc R U . . .
C48 C 0.2658(3) 0.0594(3) 0.3128(3) 0.0383(10) Uani 1 1 d . . . . .
H48 H 0.322237 0.065000 0.357936 0.046 Uiso 1 1 calc R U . . .
C49 C 0.2397(3) 0.1364(3) 0.2534(3) 0.0330(10) Uani 1 1 d . . . . .
H49 H 0.278568 0.194840 0.258289 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0357(3) 0.3030(4) 0.2143(3) 0.0386(8) Uani 1 1 d . U . . .
C51 C -0.0568(3) 0.2926(4) 0.1642(3) 0.0457(8) Uani 1 1 d . U . . .
H51 H -0.069223 0.297887 0.103251 0.055 Uiso 1 1 calc R U . . .
C52 C -0.1317(4) 0.2745(5) 0.2027(4) 0.0570(9) Uani 1 1 d . U . . .
H52 H -0.194596 0.265505 0.168039 0.068 Uiso 1 1 calc R U . . .
C53 C -0.1145(4) 0.2699(5) 0.2887(4) 0.0619(9) Uani 1 1 d . U . . .
H53 H -0.166327 0.259628 0.314268 0.074 Uiso 1 1 calc R U . . .
C54 C -0.0243(4) 0.2796(5) 0.3412(4) 0.0589(9) Uani 1 1 d . U . . .
H54 H -0.013721 0.275653 0.402121 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0522(4) 0.2954(4) 0.3032(3) 0.0481(8) Uani 1 1 d . U . . .
H55 H 0.115258 0.300944 0.338384 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.121(3) . ?
Ru1 P1 2.1741(10) . ?
Ru1 N2 2.180(3) . ?
Ru1 P2 2.2445(10) . ?
Ru1 Cl2 2.4112(11) . ?
Ru1 Cl1 2.4733(10) . ?
P1 O3 1.624(3) . ?
P1 O2 1.631(3) . ?
P1 O1 1.637(3) . ?
P2 C36 1.830(4) . ?
P2 C30 1.837(4) . ?
P2 C29 1.851(4) . ?
O1 C1 1.395(4) . ?
O2 C8 1.407(4) . ?
O3 C29 1.446(4) . ?
N1 C42 1.500(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C43 1.492(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C6 1.397(5) . ?
C1 C2 1.423(5) . ?
C2 C3 1.402(5) . ?
C2 C13 1.555(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 C17 1.552(6) . ?
C5 C6 1.418(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(5) . ?
C7 C8 1.403(5) . ?
C7 C12 1.405(5) . ?
C8 C9 1.407(5) . ?
C9 C10 1.399(5) . ?
C9 C21 1.561(5) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 C25 1.546(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.526(7) . ?
C13 C14 1.544(6) . ?
C13 C16 1.543(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.497(8) . ?
C17 C18 1.522(8) . ?
C17 C19 1.534(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(6) . ?
C21 C24 1.542(6) . ?
C21 C23 1.543(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.488(8) . ?
C25 C27 1.522(8) . ?
C25 C28 1.522(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.384(7) . ?
C30 C35 1.382(6) . ?
C31 C32 1.408(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.377(6) . ?
C36 C37 1.406(6) . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C44 1.521(5) . ?
C42 C43 1.534(5) . ?
C42 H42 1.0000 . ?
C43 C50 1.531(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.387(5) . ?
C44 C49 1.393(5) . ?
C45 C46 1.400(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.386(7) . ?
C50 C51 1.388(6) . ?
C51 C52 1.394(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.339(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P1 92.19(9) . . ?
N1 Ru1 N2 80.26(11) . . ?
P1 Ru1 N2 103.59(8) . . ?
N1 Ru1 P2 96.57(9) . . ?
P1 Ru1 P2 83.02(4) . . ?
N2 Ru1 P2 172.71(8) . . ?
N1 Ru1 Cl2 167.79(8) . . ?
P1 Ru1 Cl2 93.59(4) . . ?
N2 Ru1 Cl2 87.93(8) . . ?
P2 Ru1 Cl2 94.79(4) . . ?
N1 Ru1 Cl1 83.92(9) . . ?
P1 Ru1 Cl1 172.16(4) . . ?
N2 Ru1 Cl1 82.51(8) . . ?
P2 Ru1 Cl1 90.65(4) . . ?
Cl2 Ru1 Cl1 91.53(3) . . ?
O3 P1 O2 95.96(13) . . ?
O3 P1 O1 97.13(14) . . ?
O2 P1 O1 100.03(13) . . ?
O3 P1 Ru1 114.63(10) . . ?
O2 P1 Ru1 128.99(10) . . ?
O1 P1 Ru1 114.40(10) . . ?
C36 P2 C30 102.8(2) . . ?
C36 P2 C29 106.26(18) . . ?
C30 P2 C29 102.71(17) . . ?
C36 P2 Ru1 113.10(12) . . ?
C30 P2 Ru1 124.60(13) . . ?
C29 P2 Ru1 105.76(12) . . ?
C1 O1 P1 129.7(2) . . ?
C8 O2 P1 114.6(2) . . ?
C29 O3 P1 116.9(2) . . ?
C42 N1 Ru1 112.2(2) . . ?
C42 N1 H1A 109.2 . . ?
Ru1 N1 H1A 109.2 . . ?
C42 N1 H1B 109.2 . . ?
Ru1 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C43 N2 Ru1 111.4(2) . . ?
C43 N2 H2A 109.3 . . ?
Ru1 N2 H2A 109.3 . . ?
C43 N2 H2B 109.3 . . ?
Ru1 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 115.2(3) . . ?
C6 C1 C2 122.1(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C13 120.4(3) . . ?
C1 C2 C13 122.8(3) . . ?
C4 C3 C2 123.3(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C17 120.5(4) . . ?
C3 C4 C17 122.0(4) . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 116.9(3) . . ?
C1 C6 C7 128.0(3) . . ?
C5 C6 C7 115.1(3) . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C6 123.3(3) . . ?
C12 C7 C6 118.8(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 O2 116.7(3) . . ?
C9 C8 O2 120.7(3) . . ?
C10 C9 C8 115.3(3) . . ?
C10 C9 C21 118.7(3) . . ?
C8 C9 C21 125.8(3) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C25 121.1(3) . . ?
C10 C11 C25 122.0(4) . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C15 C13 C14 107.0(4) . . ?
C15 C13 C16 111.3(4) . . ?
C14 C13 C16 106.6(4) . . ?
C15 C13 C2 111.1(3) . . ?
C14 C13 C2 111.0(3) . . ?
C16 C13 C2 109.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 110.9(5) . . ?
C20 C17 C19 108.8(5) . . ?
C18 C17 C19 106.2(5) . . ?
C20 C17 C4 113.6(4) . . ?
C18 C17 C4 108.3(4) . . ?
C19 C17 C4 108.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 108.1(3) . . ?
C22 C21 C23 107.0(3) . . ?
C24 C21 C23 109.0(3) . . ?
C22 C21 C9 116.3(3) . . ?
C24 C21 C9 105.6(3) . . ?
C23 C21 C9 110.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 108.7(5) . . ?
C26 C25 C28 109.9(5) . . ?
C27 C25 C28 106.1(5) . . ?
C26 C25 C11 108.8(4) . . ?
C27 C25 C11 110.6(4) . . ?
C28 C25 C11 112.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 P2 109.4(2) . . ?
O3 C29 H29A 109.8 . . ?
P2 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
P2 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C35 119.6(4) . . ?
C31 C30 P2 119.6(3) . . ?
C35 C30 P2 120.8(3) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.5(5) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 118.8(4) . . ?
C41 C36 P2 123.9(3) . . ?
C37 C36 P2 116.9(3) . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.4(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
N1 C42 C44 111.9(3) . . ?
N1 C42 C43 110.2(3) . . ?
C44 C42 C43 110.4(3) . . ?
N1 C42 H42 108.0 . . ?
C44 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
N2 C43 C50 114.0(3) . . ?
N2 C43 C42 109.8(3) . . ?
C50 C43 C42 108.8(3) . . ?
N2 C43 H43 108.0 . . ?
C50 C43 H43 108.0 . . ?
C42 C43 H43 108.0 . . ?
C45 C44 C49 119.2(4) . . ?
C45 C44 C42 120.4(3) . . ?
C49 C44 C42 120.4(3) . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 121.1(4) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C55 C50 C51 118.8(4) . . ?
C55 C50 C43 120.8(4) . . ?
C51 C50 C43 120.2(4) . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.7(5) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 122.1(5) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 118.7(5) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C50 C55 C54 120.1(5) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 C1 124.9(3) . . . . ?
O2 P1 O1 C1 27.5(3) . . . . ?
Ru1 P1 O1 C1 -113.9(3) . . . . ?
O3 P1 O2 C8 172.8(2) . . . . ?
O1 P1 O2 C8 -88.8(2) . . . . ?
Ru1 P1 O2 C8 44.2(3) . . . . ?
O2 P1 O3 C29 -126.4(3) . . . . ?
O1 P1 O3 C29 132.7(3) . . . . ?
Ru1 P1 O3 C29 11.7(3) . . . . ?
P1 O1 C1 C6 23.7(5) . . . . ?
P1 O1 C1 C2 -162.1(3) . . . . ?
O1 C1 C2 C3 -171.8(3) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
O1 C1 C2 C13 8.4(5) . . . . ?
C6 C1 C2 C13 -177.3(4) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C13 C2 C3 C4 177.9(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C17 180.0(4) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C17 C4 C5 C6 -178.1(4) . . . . ?
O1 C1 C6 C5 173.1(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
O1 C1 C6 C7 -10.1(6) . . . . ?
C2 C1 C6 C7 176.0(3) . . . . ?
C4 C5 C6 C1 -1.8(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C1 C6 C7 C8 -39.7(5) . . . . ?
C5 C6 C7 C8 137.1(4) . . . . ?
C1 C6 C7 C12 148.2(4) . . . . ?
C5 C6 C7 C12 -35.0(5) . . . . ?
C12 C7 C8 C9 12.0(5) . . . . ?
C6 C7 C8 C9 -160.1(3) . . . . ?
C12 C7 C8 O2 -169.9(3) . . . . ?
C6 C7 C8 O2 18.0(5) . . . . ?
P1 O2 C8 C7 62.8(3) . . . . ?
P1 O2 C8 C9 -119.0(3) . . . . ?
C7 C8 C9 C10 -11.0(5) . . . . ?
O2 C8 C9 C10 171.0(3) . . . . ?
C7 C8 C9 C21 162.7(3) . . . . ?
O2 C8 C9 C21 -15.3(5) . . . . ?
C8 C9 C10 C11 2.1(6) . . . . ?
C21 C9 C10 C11 -172.0(3) . . . . ?
C9 C10 C11 C12 5.2(6) . . . . ?
C9 C10 C11 C25 -174.6(4) . . . . ?
C10 C11 C12 C7 -4.1(6) . . . . ?
C25 C11 C12 C7 175.6(4) . . . . ?
C8 C7 C12 C11 -4.1(5) . . . . ?
C6 C7 C12 C11 168.5(3) . . . . ?
C3 C2 C13 C15 113.5(4) . . . . ?
C1 C2 C13 C15 -66.7(5) . . . . ?
C3 C2 C13 C14 -5.4(6) . . . . ?
C1 C2 C13 C14 174.3(4) . . . . ?
C3 C2 C13 C16 -123.0(4) . . . . ?
C1 C2 C13 C16 56.8(5) . . . . ?
C5 C4 C17 C20 175.6(5) . . . . ?
C3 C4 C17 C20 -4.8(7) . . . . ?
C5 C4 C17 C18 -60.8(6) . . . . ?
C3 C4 C17 C18 118.8(5) . . . . ?
C5 C4 C17 C19 54.3(6) . . . . ?
C3 C4 C17 C19 -126.1(5) . . . . ?
C10 C9 C21 C22 -168.3(3) . . . . ?
C8 C9 C21 C22 18.3(5) . . . . ?
C10 C9 C21 C24 71.9(4) . . . . ?
C8 C9 C21 C24 -101.5(4) . . . . ?
C10 C9 C21 C23 -45.9(5) . . . . ?
C8 C9 C21 C23 140.7(4) . . . . ?
C12 C11 C25 C26 -105.5(5) . . . . ?
C10 C11 C25 C26 74.3(6) . . . . ?
C12 C11 C25 C27 135.2(5) . . . . ?
C10 C11 C25 C27 -45.1(6) . . . . ?
C12 C11 C25 C28 16.7(6) . . . . ?
C10 C11 C25 C28 -163.6(4) . . . . ?
P1 O3 C29 P2 -30.0(3) . . . . ?
C36 P2 C29 O3 -86.0(3) . . . . ?
C30 P2 C29 O3 166.4(3) . . . . ?
Ru1 P2 C29 O3 34.4(3) . . . . ?
C36 P2 C30 C31 147.4(4) . . . . ?
C29 P2 C30 C31 -102.3(4) . . . . ?
Ru1 P2 C30 C31 17.3(5) . . . . ?
C36 P2 C30 C35 -33.7(5) . . . . ?
C29 P2 C30 C35 76.5(5) . . . . ?
Ru1 P2 C30 C35 -163.9(4) . . . . ?
C35 C30 C31 C32 0.6(8) . . . . ?
P2 C30 C31 C32 179.5(5) . . . . ?
C30 C31 C32 C33 0.8(9) . . . . ?
C31 C32 C33 C34 -1.0(10) . . . . ?
C32 C33 C34 C35 -0.2(10) . . . . ?
C31 C30 C35 C34 -1.8(9) . . . . ?
P2 C30 C35 C34 179.3(5) . . . . ?
C33 C34 C35 C30 1.6(10) . . . . ?
C30 P2 C36 C41 123.0(4) . . . . ?
C29 P2 C36 C41 15.4(4) . . . . ?
Ru1 P2 C36 C41 -100.2(4) . . . . ?
C30 P2 C36 C37 -64.3(3) . . . . ?
C29 P2 C36 C37 -171.8(3) . . . . ?
Ru1 P2 C36 C37 72.6(3) . . . . ?
C41 C36 C37 C38 -1.2(7) . . . . ?
P2 C36 C37 C38 -174.3(4) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C37 C38 C39 C40 0.1(8) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C37 C36 C41 C40 1.6(7) . . . . ?
P2 C36 C41 C40 174.2(4) . . . . ?
C39 C40 C41 C36 -1.2(8) . . . . ?
Ru1 N1 C42 C44 -159.1(2) . . . . ?
Ru1 N1 C42 C43 -35.8(3) . . . . ?
Ru1 N2 C43 C50 -155.0(3) . . . . ?
Ru1 N2 C43 C42 -32.6(3) . . . . ?
N1 C42 C43 N2 44.8(4) . . . . ?
C44 C42 C43 N2 169.0(3) . . . . ?
N1 C42 C43 C50 170.2(3) . . . . ?
C44 C42 C43 C50 -65.6(4) . . . . ?
N1 C42 C44 C45 -114.9(4) . . . . ?
C43 C42 C44 C45 121.9(4) . . . . ?
N1 C42 C44 C49 66.9(5) . . . . ?
C43 C42 C44 C49 -56.3(5) . . . . ?
C49 C44 C45 C46 -0.1(6) . . . . ?
C42 C44 C45 C46 -178.3(4) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C46 C47 C48 C49 0.0(7) . . . . ?
C47 C48 C49 C44 -0.1(7) . . . . ?
C45 C44 C49 C48 0.2(7) . . . . ?
C42 C44 C49 C48 178.4(4) . . . . ?
N2 C43 C50 C55 -127.3(4) . . . . ?
C42 C43 C50 C55 109.8(5) . . . . ?
N2 C43 C50 C51 57.6(5) . . . . ?
C42 C43 C50 C51 -65.3(5) . . . . ?
C55 C50 C51 C52 -0.3(8) . . . . ?
C43 C50 C51 C52 175.0(5) . . . . ?
C50 C51 C52 C53 1.9(9) . . . . ?
C51 C52 C53 C54 -1.9(10) . . . . ?
C52 C53 C54 C55 0.4(9) . . . . ?
C51 C50 C55 C54 -1.3(8) . . . . ?
C43 C50 C55 C54 -176.5(4) . . . . ?
C53 C54 C55 C50 1.2(8) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.048


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2045799'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H56 Cl2 N2 O5 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C50 H58 Cl4 N2 O5 P2 Ru'
_chemical_formula_weight         1071.79

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.604(14)
_cell_length_b                   12.869(4)
_cell_length_c                   29.396(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.68(2)
_cell_angle_gamma                90
_cell_volume                     10175(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4208
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      19.26

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             4432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            48983
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.382
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.799
_reflns_number_total             14744
_reflns_number_gt                8293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_max     0.593
_reflns_Friedel_fraction_full    0.593

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2330 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.32(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14744
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     1925
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.60008(3) 0.32356(7) 0.91410(3) 0.0372(3) Uani 1 1 d . U . . .
Cl1A Cl 0.51983(12) 0.2846(3) 0.91217(12) 0.0603(9) Uani 1 1 d . U . . .
Cl2A Cl 0.68759(11) 0.3403(2) 0.93417(11) 0.0509(8) Uani 1 1 d . U . . .
P1A P 0.57949(12) 0.2698(2) 0.83725(11) 0.0392(8) Uani 1 1 d . U . . .
P2A P 0.56748(13) 0.4729(2) 0.87364(12) 0.0457(9) Uani 1 1 d . U . . .
O1A O 0.5396(3) 0.3431(5) 0.7945(3) 0.0413(18) Uani 1 1 d . U . . .
O2A O 0.5525(3) 0.1638(5) 0.8147(3) 0.0380(17) Uani 1 1 d . U . . .
O3A O 0.6435(3) -0.1563(6) 0.9432(3) 0.061(2) Uani 1 1 d . U . . .
O4A O 0.6243(3) 0.2646(6) 0.8186(3) 0.0415(17) Uani 1 1 d . U . . .
O5A O 0.6883(3) -0.0501(7) 0.7345(3) 0.065(2) Uani 1 1 d . U . . .
N1A N 0.6183(3) 0.3757(6) 0.9887(3) 0.039(2) Uani 1 1 d . U . . .
H1A1 H 0.648079 0.409386 1.000751 0.047 Uiso 1 1 calc R U . . .
H1A2 H 0.594732 0.420781 0.988816 0.047 Uiso 1 1 calc R U . . .
N2A N 0.6212(3) 0.1768(7) 0.9524(3) 0.045(2) Uani 1 1 d . U . . .
H2A1 H 0.593590 0.137249 0.945193 0.054 Uiso 1 1 calc R U . . .
H2A2 H 0.641566 0.142342 0.941363 0.054 Uiso 1 1 calc R U . . .
C1A C 0.5717(2) 0.0674(5) 0.8395(2) 0.042(2) Uani 1 1 d G U . . .
C2A C 0.6205(3) 0.0458(5) 0.8475(2) 0.036(2) Uani 1 1 d G U . . .
C3A C 0.6467(2) -0.0324(6) 0.8807(3) 0.041(2) Uani 1 1 d G U . . .
H3A H 0.679983 -0.047231 0.886166 0.049 Uiso 1 1 calc R U . . .
C4A C 0.6241(3) -0.0890(5) 0.9057(3) 0.052(3) Uani 1 1 d G U . . .
C5A C 0.5753(3) -0.0674(6) 0.8977(3) 0.050(3) Uani 1 1 d G U . . .
H5A H 0.559887 -0.106070 0.914842 0.060 Uiso 1 1 calc R U . . .
C6A C 0.5491(2) 0.0108(6) 0.8646(3) 0.049(2) Uani 1 1 d G U . . .
C7A C 0.6908(5) -0.1959(10) 0.9504(5) 0.076(4) Uani 1 1 d . U . . .
H7A1 H 0.689258 -0.222272 0.918497 0.114 Uiso 1 1 calc R U . . .
H7A2 H 0.700165 -0.252470 0.974944 0.114 Uiso 1 1 calc R U . . .
H7A3 H 0.715616 -0.140300 0.962662 0.114 Uiso 1 1 calc R U . . .
C8A C 0.4863(4) 0.0113(10) 0.8455(5) 0.052(3) Uani 1 1 d . U . . .
C9A C 0.4771(5) 0.0154(12) 0.8900(5) 0.081(4) Uani 1 1 d . U . . .
H9A1 H 0.485312 0.084801 0.904966 0.121 Uiso 1 1 calc R U . . .
H9A2 H 0.497710 -0.036489 0.914148 0.121 Uiso 1 1 calc R U . . .
H9A3 H 0.441902 0.000712 0.881158 0.121 Uiso 1 1 calc R U . . .
C10A C 0.4683(5) -0.0886(10) 0.8200(5) 0.075(4) Uani 1 1 d . U . . .
H10A H 0.435373 -0.103677 0.818841 0.112 Uiso 1 1 calc R U . . .
H10B H 0.491472 -0.144000 0.838297 0.112 Uiso 1 1 calc R U . . .
H10C H 0.465995 -0.084728 0.785785 0.112 Uiso 1 1 calc R U . . .
C11A C 0.4616(4) 0.0955(10) 0.8111(5) 0.058(3) Uani 1 1 d . U . . .
H11A H 0.426539 0.097984 0.805259 0.087 Uiso 1 1 calc R U . . .
H11B H 0.464029 0.083661 0.779220 0.087 Uiso 1 1 calc R U . . .
H11C H 0.477651 0.161566 0.825511 0.087 Uiso 1 1 calc R U . . .
C12A C 0.6400(3) 0.1879(5) 0.7968(2) 0.037(2) Uani 1 1 d G U . . .
C13A C 0.6406(2) 0.0851(6) 0.8115(2) 0.039(2) Uani 1 1 d G U . . .
C14A C 0.6586(3) 0.0078(4) 0.7904(3) 0.042(2) Uani 1 1 d G U . . .
H14A H 0.658977 -0.062492 0.800493 0.050 Uiso 1 1 calc R U . . .
C15A C 0.6760(3) 0.0334(5) 0.7547(3) 0.046(2) Uani 1 1 d G U . . .
C16A C 0.6754(2) 0.1362(6) 0.7400(2) 0.041(2) Uani 1 1 d G U . . .
H16A H 0.687309 0.153709 0.715558 0.050 Uiso 1 1 calc R U . . .
C17A C 0.6574(3) 0.2135(4) 0.7611(2) 0.038(2) Uani 1 1 d G U . . .
C18A C 0.6936(6) -0.0404(12) 0.6916(6) 0.086(5) Uani 1 1 d . U . . .
H18A H 0.664379 -0.005231 0.666704 0.130 Uiso 1 1 calc R U . . .
H18B H 0.696808 -0.109460 0.679224 0.130 Uiso 1 1 calc R U . . .
H18C H 0.723441 0.000534 0.697584 0.130 Uiso 1 1 calc R U . . .
C19A C 0.6625(4) 0.3293(9) 0.7481(4) 0.045(2) Uani 1 1 d . U . . .
C20A C 0.6114(4) 0.3803(9) 0.7300(5) 0.060(3) Uani 1 1 d . U . . .
H20A H 0.605497 0.402549 0.758911 0.091 Uiso 1 1 calc R U . . .
H20B H 0.585799 0.330263 0.710161 0.091 Uiso 1 1 calc R U . . .
H20C H 0.610169 0.440811 0.709253 0.091 Uiso 1 1 calc R U . . .
C21A C 0.6759(5) 0.3405(10) 0.7032(5) 0.063(3) Uani 1 1 d . U . . .
H21A H 0.677241 0.414389 0.695715 0.094 Uiso 1 1 calc R U . . .
H21B H 0.650558 0.305869 0.673970 0.094 Uiso 1 1 calc R U . . .
H21C H 0.708347 0.308518 0.711160 0.094 Uiso 1 1 calc R U . . .
C22A C 0.7000(4) 0.3828(9) 0.7921(4) 0.050(3) Uani 1 1 d . U . . .
H22A H 0.731857 0.346132 0.803146 0.075 Uiso 1 1 calc R U . . .
H22B H 0.689048 0.383413 0.819245 0.075 Uiso 1 1 calc R U . . .
H22C H 0.704070 0.454393 0.783026 0.075 Uiso 1 1 calc R U . . .
C23A C 0.5176(4) 0.4219(8) 0.8112(4) 0.040(2) Uani 1 1 d . U . . .
H23A H 0.488816 0.394004 0.816247 0.048 Uiso 1 1 calc R U . . .
H23B H 0.505750 0.478704 0.786296 0.048 Uiso 1 1 calc R U . . .
C24A C 0.5971(3) 0.5700(6) 0.8504(3) 0.054(3) Uani 1 1 d G U . . .
C25A C 0.5707(3) 0.6495(7) 0.8183(3) 0.066(3) Uani 1 1 d G U . . .
H25A H 0.536247 0.658071 0.809869 0.079 Uiso 1 1 calc R U . . .
C26A C 0.5947(3) 0.7165(6) 0.7985(3) 0.073(3) Uani 1 1 d G U . . .
H26A H 0.576661 0.770888 0.776566 0.088 Uiso 1 1 calc R U . . .
C27A C 0.6451(4) 0.7041(6) 0.8108(3) 0.076(3) Uani 1 1 d G U . . .
H27A H 0.661512 0.749862 0.797307 0.092 Uiso 1 1 calc R U . . .
C28A C 0.6715(3) 0.6246(7) 0.8429(4) 0.075(3) Uani 1 1 d G U . . .
H28A H 0.705951 0.616019 0.851350 0.090 Uiso 1 1 calc R U . . .
C29A C 0.6475(3) 0.5575(6) 0.8627(3) 0.070(3) Uani 1 1 d G U . . .
H29A H 0.665538 0.503201 0.884653 0.084 Uiso 1 1 calc R U . . .
C30A C 0.5328(3) 0.5580(7) 0.8988(3) 0.061(3) Uani 1 1 d G U . . .
C31A C 0.5549(3) 0.6444(7) 0.9280(3) 0.073(3) Uani 1 1 d G U . . .
H31A H 0.588307 0.661818 0.934920 0.087 Uiso 1 1 calc R U . . .
C32A C 0.5280(4) 0.7054(6) 0.9470(3) 0.083(3) Uani 1 1 d G U . . .
H32A H 0.543094 0.764518 0.966932 0.100 Uiso 1 1 calc R U . . .
C33A C 0.4791(4) 0.6800(7) 0.9368(3) 0.081(3) Uani 1 1 d G U . . .
H33A H 0.460740 0.721708 0.949801 0.097 Uiso 1 1 calc R U . . .
C34A C 0.4570(3) 0.5936(8) 0.9076(4) 0.081(3) Uani 1 1 d G U . . .
H34A H 0.423598 0.576197 0.900659 0.097 Uiso 1 1 calc R U . . .
C35A C 0.4839(3) 0.5326(6) 0.8886(3) 0.075(3) Uani 1 1 d G U . . .
H35A H 0.468810 0.473496 0.868646 0.090 Uiso 1 1 calc R U . . .
C36A C 0.6213(4) 0.2790(9) 1.0227(4) 0.042(2) Uani 1 1 d . U . . .
H36A H 0.586369 0.255349 1.013213 0.051 Uiso 1 1 calc R U . . .
C37A C 0.6435(3) 0.3029(6) 1.0792(2) 0.044(2) Uani 1 1 d G U . . .
C38A C 0.6932(3) 0.3301(6) 1.1052(3) 0.058(3) Uani 1 1 d G U . . .
H38A H 0.714856 0.328960 1.088770 0.070 Uiso 1 1 calc R U . . .
C39A C 0.7113(2) 0.3588(6) 1.1553(3) 0.064(3) Uani 1 1 d G U . . .
H39A H 0.745270 0.377386 1.173062 0.077 Uiso 1 1 calc R U . . .
C40A C 0.6797(3) 0.3604(6) 1.1794(2) 0.066(3) Uani 1 1 d G U . . .
H40A H 0.692013 0.380074 1.213596 0.079 Uiso 1 1 calc R U . . .
C41A C 0.6300(3) 0.3332(7) 1.1534(3) 0.072(3) Uani 1 1 d G U . . .
H41A H 0.608341 0.334336 1.169838 0.086 Uiso 1 1 calc R U . . .
C42A C 0.6119(2) 0.3045(6) 1.1033(3) 0.057(3) Uani 1 1 d G U . . .
H42A H 0.577926 0.285910 1.085545 0.068 Uiso 1 1 calc R U . . .
C43A C 0.6476(4) 0.1915(8) 1.0082(4) 0.045(2) Uani 1 1 d . U . . .
H43A H 0.682291 0.214915 1.016161 0.054 Uiso 1 1 calc R U . . .
C44A C 0.6506(3) 0.0862(5) 1.0335(3) 0.047(2) Uani 1 1 d G U . . .
C45A C 0.6965(3) 0.0374(6) 1.0568(3) 0.054(3) Uani 1 1 d G U . . .
H45A H 0.725408 0.069044 1.056598 0.065 Uiso 1 1 calc R U . . .
C46A C 0.7001(3) -0.0576(6) 1.0806(3) 0.073(3) Uani 1 1 d G U . . .
H46A H 0.731459 -0.090981 1.096537 0.087 Uiso 1 1 calc R U . . .
C47A C 0.6578(4) -0.1039(5) 1.0809(3) 0.074(3) Uani 1 1 d G U . . .
H47A H 0.660272 -0.168837 1.097122 0.089 Uiso 1 1 calc R U . . .
C48A C 0.6119(3) -0.0551(7) 1.0575(3) 0.070(3) Uani 1 1 d G U . . .
H48A H 0.583032 -0.086670 1.057766 0.084 Uiso 1 1 calc R U . . .
C49A C 0.6083(2) 0.0400(7) 1.0338(3) 0.063(3) Uani 1 1 d G U . . .
H49A H 0.576980 0.073356 1.017828 0.076 Uiso 1 1 calc R U . . .
Ru1B Ru 0.90182(5) 0.20674(8) 0.58567(5) 0.0367(3) Uani 1 1 d . U . . .
Cl1B Cl 0.81405(15) 0.1919(4) 0.56515(17) 0.0481(8) Uani 1 1 d . U . . .
Cl2B Cl 0.98221(16) 0.2373(4) 0.58677(18) 0.0528(9) Uani 1 1 d . U . . .
P1B P 0.92152(18) 0.2603(4) 0.66181(19) 0.0384(8) Uani 1 1 d . U . . .
P2B P 0.93537(18) 0.0560(4) 0.62686(19) 0.0430(8) Uani 1 1 d . U . . .
O1B O 0.9624(4) 0.1855(10) 0.7039(4) 0.050(2) Uani 1 1 d . U . . .
O2B O 0.9513(4) 0.3717(8) 0.6857(4) 0.0394(18) Uani 1 1 d . U . . .
O3B O 0.8566(4) 0.7031(9) 0.5601(4) 0.072(3) Uani 1 1 d . U . . .
O4B O 0.8783(4) 0.2593(9) 0.6798(4) 0.0427(18) Uani 1 1 d . U . . .
O5B O 0.8065(5) 0.5793(12) 0.7627(5) 0.073(3) Uani 1 1 d . U . . .
N1B N 0.8806(4) 0.1607(10) 0.5059(4) 0.039(2) Uani 1 1 d . U . . .
H1B1 H 0.908624 0.147207 0.501384 0.047 Uiso 1 1 calc R U . . .
H1B2 H 0.862180 0.101490 0.499187 0.047 Uiso 1 1 calc R U . . .
N2B N 0.8788(5) 0.3490(10) 0.5454(4) 0.038(2) Uani 1 1 d . U . . .
H2B1 H 0.847502 0.364967 0.541776 0.045 Uiso 1 1 calc R U . . .
H2B2 H 0.899446 0.401134 0.563109 0.045 Uiso 1 1 calc R U . . .
C1B C 0.9295(4) 0.4579(7) 0.6582(4) 0.035(2) Uani 1 1 d G U . . .
C2B C 0.8803(4) 0.4809(9) 0.6480(4) 0.047(2) Uani 1 1 d G U . . .
C3B C 0.8563(3) 0.5625(9) 0.6161(4) 0.051(3) Uani 1 1 d G U . . .
H3B H 0.822681 0.578241 0.609099 0.061 Uiso 1 1 calc R U . . .
C4B C 0.8815(4) 0.6212(8) 0.5943(4) 0.051(3) Uani 1 1 d G U . . .
C5B C 0.9307(4) 0.5982(9) 0.6045(4) 0.047(3) Uani 1 1 d G U . . .
H5B H 0.947874 0.638289 0.589671 0.057 Uiso 1 1 calc R U . . .
C6B C 0.9546(3) 0.5166(9) 0.6365(4) 0.040(2) Uani 1 1 d G U . . .
C7B C 0.8039(6) 0.7128(14) 0.5428(7) 0.078(4) Uani 1 1 d . U . . .
H7B1 H 0.787459 0.657925 0.518332 0.117 Uiso 1 1 calc R U . . .
H7B2 H 0.793315 0.780870 0.526983 0.117 Uiso 1 1 calc R U . . .
H7B3 H 0.794934 0.706210 0.571176 0.117 Uiso 1 1 calc R U . . .
C8B C 1.0076(6) 0.5170(15) 0.6510(6) 0.050(3) Uani 1 1 d . U . . .
C9B C 1.0421(6) 0.4276(16) 0.6901(7) 0.067(4) Uani 1 1 d . U . . .
H9B1 H 1.034261 0.424962 0.719333 0.101 Uiso 1 1 calc R U . . .
H9B2 H 1.077278 0.444732 0.700824 0.101 Uiso 1 1 calc R U . . .
H9B3 H 1.035139 0.359828 0.673333 0.101 Uiso 1 1 calc R U . . .
C10B C 1.0293(7) 0.6255(17) 0.6792(8) 0.079(4) Uani 1 1 d . U . . .
H10D H 1.016880 0.682888 0.655205 0.119 Uiso 1 1 calc R U . . .
H10E H 1.065693 0.624173 0.693283 0.119 Uiso 1 1 calc R U . . .
H10F H 1.018452 0.635325 0.706147 0.119 Uiso 1 1 calc R U . . .
C11B C 1.0226(6) 0.5083(15) 0.6039(6) 0.062(3) Uani 1 1 d . U . . .
H11D H 1.002957 0.453262 0.581187 0.093 Uiso 1 1 calc R U . . .
H11E H 1.058064 0.491690 0.616108 0.093 Uiso 1 1 calc R U . . .
H11F H 1.015898 0.574631 0.585859 0.093 Uiso 1 1 calc R U . . .
C12B C 0.8621(4) 0.3406(9) 0.7020(4) 0.043(2) Uani 1 1 d G U . . .
C13B C 0.8599(4) 0.4431(10) 0.6863(3) 0.045(2) Uani 1 1 d G U . . .
C14B C 0.8410(4) 0.5197(7) 0.7069(4) 0.053(3) Uani 1 1 d G U . . .
H14B H 0.839494 0.589727 0.696137 0.063 Uiso 1 1 calc R U . . .
C15B C 0.8242(4) 0.4937(9) 0.7431(4) 0.055(3) Uani 1 1 d G U . . .
C16B C 0.8264(4) 0.3912(11) 0.7588(4) 0.051(3) Uani 1 1 d G U . . .
H16B H 0.814950 0.373480 0.783507 0.061 Uiso 1 1 calc R U . . .
C17B C 0.8454(4) 0.3146(8) 0.7382(4) 0.047(2) Uani 1 1 d G U . . .
C18B C 0.8080(7) 0.5670(17) 0.8118(6) 0.067(4) Uani 1 1 d . U . . .
H18D H 0.789269 0.504671 0.812568 0.100 Uiso 1 1 calc R U . . .
H18E H 0.793073 0.628038 0.820084 0.100 Uiso 1 1 calc R U . . .
H18F H 0.842568 0.559843 0.836286 0.100 Uiso 1 1 calc R U . . .
C19B C 0.8450(6) 0.1992(16) 0.7552(6) 0.056(3) Uani 1 1 d . U . . .
C20B C 0.8969(6) 0.1414(14) 0.7738(6) 0.072(4) Uani 1 1 d . U . . .
H20D H 0.920228 0.172538 0.805323 0.108 Uiso 1 1 calc R U . . .
H20E H 0.910203 0.148217 0.748511 0.108 Uiso 1 1 calc R U . . .
H20F H 0.892442 0.067642 0.779192 0.108 Uiso 1 1 calc R U . . .
C21B C 0.8079(6) 0.1369(15) 0.7072(7) 0.080(4) Uani 1 1 d . U . . .
H21D H 0.817797 0.146982 0.679579 0.120 Uiso 1 1 calc R U . . .
H21E H 0.774003 0.162670 0.697366 0.120 Uiso 1 1 calc R U . . .
H21F H 0.809262 0.062751 0.715273 0.120 Uiso 1 1 calc R U . . .
C22B C 0.8216(7) 0.1910(18) 0.7944(7) 0.076(4) Uani 1 1 d . U . . .
H22D H 0.822695 0.118558 0.805170 0.114 Uiso 1 1 calc R U . . .
H22E H 0.786965 0.214667 0.778978 0.114 Uiso 1 1 calc R U . . .
H22F H 0.840537 0.234575 0.823525 0.114 Uiso 1 1 calc R U . . .
C23B C 0.9841(6) 0.1009(14) 0.6838(6) 0.047(3) Uani 1 1 d . U . . .
H23C H 0.996560 0.043362 0.708200 0.057 Uiso 1 1 calc R U . . .
H23D H 1.012076 0.128362 0.677244 0.057 Uiso 1 1 calc R U . . .
C24B C 0.9667(6) -0.0293(12) 0.6012(6) 0.055(2) Uani 1 1 d . U . . .
C25B C 1.0162(6) -0.0241(12) 0.6091(6) 0.071(3) Uani 1 1 d . U . . .
H25B H 1.036625 0.030580 0.628730 0.086 Uiso 1 1 calc R U . . .
C26B C 1.0371(6) -0.1029(12) 0.5871(6) 0.081(4) Uani 1 1 d . U . . .
H26B H 1.070950 -0.101886 0.592245 0.097 Uiso 1 1 calc R U . . .
C27B C 1.0062(6) -0.1744(13) 0.5602(6) 0.081(4) Uani 1 1 d . U . . .
H27B H 1.019929 -0.231193 0.549578 0.098 Uiso 1 1 calc R U . . .
C28B C 0.9575(6) -0.1749(12) 0.5463(6) 0.076(3) Uani 1 1 d . U . . .
H28B H 0.936478 -0.222077 0.521748 0.091 Uiso 1 1 calc R U . . .
C29B C 0.9385(6) -0.1044(12) 0.5690(6) 0.066(3) Uani 1 1 d . U . . .
H29B H 0.904188 -0.108179 0.561830 0.079 Uiso 1 1 calc R U . . .
C30B C 0.9017(6) -0.0371(11) 0.6511(6) 0.048(2) Uani 1 1 d . U . . .
C31B C 0.9307(6) -0.1202(12) 0.6811(6) 0.063(3) Uani 1 1 d . U . . .
H31B H 0.964205 -0.129171 0.685857 0.076 Uiso 1 1 calc R U . . .
C32B C 0.9093(7) -0.1887(12) 0.7037(6) 0.071(3) Uani 1 1 d . U . . .
H32B H 0.928668 -0.243017 0.724653 0.085 Uiso 1 1 calc R U . . .
C33B C 0.8615(6) -0.1775(12) 0.6956(6) 0.072(3) Uani 1 1 d . U . . .
H33B H 0.848227 -0.221092 0.713177 0.086 Uiso 1 1 calc R U . . .
C34B C 0.8313(6) -0.1056(11) 0.6630(6) 0.067(3) Uani 1 1 d . U . . .
H34B H 0.796747 -0.103416 0.655138 0.080 Uiso 1 1 calc R U . . .
C35B C 0.8538(6) -0.0318(11) 0.6406(6) 0.056(3) Uani 1 1 d . U . . .
H35B H 0.833776 0.020130 0.618269 0.067 Uiso 1 1 calc R U . . .
C36B C 0.8526(4) 0.2408(8) 0.4718(4) 0.038(2) Uani 1 1 d . U . . .
H36B H 0.818775 0.243606 0.471582 0.046 Uiso 1 1 calc R U . . .
C37B C 0.8472(4) 0.2164(10) 0.4213(4) 0.043(2) Uani 1 1 d . U . . .
C38B C 0.8826(5) 0.2248(11) 0.4054(5) 0.057(3) Uani 1 1 d . U . . .
H38B H 0.914447 0.245135 0.429629 0.068 Uiso 1 1 calc R U . . .
C39B C 0.8787(6) 0.2070(12) 0.3561(5) 0.068(3) Uani 1 1 d . U . . .
H39B H 0.906474 0.215923 0.348175 0.082 Uiso 1 1 calc R U . . .
C40B C 0.8348(5) 0.1775(12) 0.3216(5) 0.067(3) Uani 1 1 d . U . . .
H40B H 0.831004 0.162050 0.288603 0.080 Uiso 1 1 calc R U . . .
C41B C 0.7950(6) 0.1693(12) 0.3337(5) 0.067(3) Uani 1 1 d . U . . .
H41B H 0.763504 0.147834 0.309243 0.081 Uiso 1 1 calc R U . . .
C42B C 0.8014(5) 0.1937(12) 0.3841(5) 0.060(3) Uani 1 1 d . U . . .
H42B H 0.773130 0.194086 0.391588 0.071 Uiso 1 1 calc R U . . .
C43B C 0.8795(4) 0.3409(9) 0.4941(4) 0.039(2) Uani 1 1 d . U . . .
H43B H 0.914725 0.335256 0.498406 0.047 Uiso 1 1 calc R U . . .
C44B C 0.8560(5) 0.4355(9) 0.4626(4) 0.038(2) Uani 1 1 d . U . . .
C45B C 0.8099(5) 0.4625(10) 0.4468(5) 0.054(3) Uani 1 1 d . U . . .
H45B H 0.788098 0.414026 0.451558 0.064 Uiso 1 1 calc R U . . .
C46B C 0.7890(5) 0.5562(10) 0.4233(5) 0.062(3) Uani 1 1 d . U . . .
H46B H 0.754609 0.571568 0.412086 0.074 Uiso 1 1 calc R U . . .
C47B C 0.8215(5) 0.6231(11) 0.4178(5) 0.058(3) Uani 1 1 d . U . . .
H47B H 0.809056 0.688487 0.402753 0.069 Uiso 1 1 calc R U . . .
C48B C 0.8696(5) 0.6042(11) 0.4318(5) 0.061(3) Uani 1 1 d . U . . .
H48B H 0.890627 0.654047 0.426655 0.073 Uiso 1 1 calc R U . . .
C49B C 0.8885(5) 0.5071(10) 0.4549(5) 0.055(3) Uani 1 1 d . U . . .
H49B H 0.922634 0.490308 0.465052 0.066 Uiso 1 1 calc R U . . .
Cl3A Cl 0.7262(3) 0.4759(5) 0.5252(2) 0.100(2) Uani 1 1 d D U . . .
Cl4A Cl 0.7014(3) 0.4125(5) 0.6051(3) 0.179(3) Uani 1 1 d D U . . .
C50A C 0.7330(9) 0.3887(19) 0.5719(8) 0.124(6) Uani 1 1 d D U . . .
H50A H 0.723243 0.319132 0.556489 0.149 Uiso 1 1 calc R U . . .
H50B H 0.768698 0.385315 0.594938 0.149 Uiso 1 1 calc R U . . .
Cl3B Cl 0.7734(3) 0.0562(6) 0.9732(3) 0.103(2) Uani 1 1 d D U . . .
Cl4B Cl 0.8341(3) 0.1235(5) 0.9268(3) 0.144(2) Uani 1 1 d D U . . .
C50B C 0.7719(7) 0.1286(18) 0.9189(8) 0.116(5) Uani 1 1 d D U . . .
H50C H 0.749484 0.095038 0.887179 0.140 Uiso 1 1 calc R U . . .
H50D H 0.761000 0.201217 0.919222 0.140 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A N1A 2.134(12) . ?
Ru1A N2A 2.154(13) . ?
Ru1A P1A 2.192(6) . ?
Ru1A P2A 2.254(6) . ?
Ru1A Cl1A 2.405(5) . ?
Ru1A Cl2A 2.415(5) . ?
P1A O2A 1.580(11) . ?
P1A O1A 1.621(11) . ?
P1A O4A 1.633(12) . ?
P2A C24A 1.816(11) . ?
P2A C30A 1.852(10) . ?
P2A C23A 1.928(15) . ?
O1A C23A 1.401(17) . ?
O2A C1A 1.430(13) . ?
O3A C4A 1.329(13) . ?
O3A C7A 1.422(19) . ?
O4A C12A 1.361(13) . ?
O5A C15A 1.349(15) . ?
O5A C18A 1.34(2) . ?
N1A C36A 1.576(16) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N2A C43A 1.506(15) . ?
N2A H2A1 0.9100 . ?
N2A H2A2 0.9100 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C13A 1.502(11) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C8A 1.704(17) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.45(2) . ?
C8A C11A 1.45(2) . ?
C8A C10A 1.47(3) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C19A 1.56(2) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C22A 1.476(19) . ?
C19A C20A 1.53(2) . ?
C19A C21A 1.54(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.526(16) . ?
C36A C37A 1.542(13) . ?
C36A H36A 1.0000 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.529(13) . ?
C43A H43A 1.0000 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9501 . ?
Ru1B N2B 2.132(13) . ?
Ru1B P1B 2.176(6) . ?
Ru1B N1B 2.238(11) . ?
Ru1B P2B 2.282(5) . ?
Ru1B Cl2B 2.399(5) . ?
Ru1B Cl1B 2.417(5) . ?
P1B O4B 1.574(12) . ?
P1B O1B 1.633(12) . ?
P1B O2B 1.676(11) . ?
P2B C23B 1.788(15) . ?
P2B C24B 1.794(15) . ?
P2B C30B 1.879(15) . ?
O1B C23B 1.505(18) . ?
O2B C1B 1.367(13) . ?
O3B C7B 1.428(17) . ?
O3B C4B 1.431(14) . ?
O4B C12B 1.420(13) . ?
O5B C18B 1.434(19) . ?
O5B C15B 1.441(16) . ?
N1B C36B 1.435(15) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N2B C43B 1.521(15) . ?
N2B H2B1 0.9100 . ?
N2B H2B2 0.9100 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C13B 1.561(11) . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C8B 1.444(17) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C10B 1.61(3) . ?
C8B C11B 1.63(2) . ?
C8B C9B 1.65(2) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C19B 1.57(2) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C22B 1.58(2) . ?
C19B C20B 1.59(2) . ?
C19B C21B 1.59(2) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C29B 1.367(17) . ?
C24B C25B 1.386(18) . ?
C25B C26B 1.471(19) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.305(19) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.325(19) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.375(18) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30B C35B 1.320(16) . ?
C30B C31B 1.424(16) . ?
C31B C32B 1.403(17) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.342(18) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.362(17) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.467(16) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.459(16) . ?
C36B C43B 1.512(15) . ?
C36B H36B 1.0000 . ?
C37B C38B 1.320(16) . ?
C37B C42B 1.371(15) . ?
C38B C39B 1.423(17) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.327(17) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.370(18) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.448(18) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.512(15) . ?
C43B H43B 1.0000 . ?
C44B C45B 1.292(15) . ?
C44B C49B 1.417(16) . ?
C45B C46B 1.399(16) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.350(17) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.329(17) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.421(17) . ?
C48B H48B 0.9500 . ?
C49B H49B 0.9500 . ?
Cl3A C50A 1.72(2) . ?
Cl4A C50A 1.64(2) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
Cl3B C50B 1.83(2) . ?
Cl4B C50B 1.76(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ru1A N2A 81.1(5) . . ?
N1A Ru1A P1A 178.7(4) . . ?
N2A Ru1A P1A 99.0(4) . . ?
N1A Ru1A P2A 98.2(4) . . ?
N2A Ru1A P2A 172.1(4) . . ?
P1A Ru1A P2A 81.5(2) . . ?
N1A Ru1A Cl1A 85.1(4) . . ?
N2A Ru1A Cl1A 84.2(4) . . ?
P1A Ru1A Cl1A 93.61(19) . . ?
P2A Ru1A Cl1A 87.95(19) . . ?
N1A Ru1A Cl2A 86.3(4) . . ?
N2A Ru1A Cl2A 84.4(4) . . ?
P1A Ru1A Cl2A 95.07(19) . . ?
P2A Ru1A Cl2A 103.4(2) . . ?
Cl1A Ru1A Cl2A 166.60(19) . . ?
O2A P1A O1A 95.8(6) . . ?
O2A P1A O4A 99.4(6) . . ?
O1A P1A O4A 101.2(6) . . ?
O2A P1A Ru1A 125.4(5) . . ?
O1A P1A Ru1A 114.5(5) . . ?
O4A P1A Ru1A 116.3(5) . . ?
C24A P2A C30A 100.3(7) . . ?
C24A P2A C23A 100.1(7) . . ?
C30A P2A C23A 104.4(6) . . ?
C24A P2A Ru1A 128.2(5) . . ?
C30A P2A Ru1A 118.7(5) . . ?
C23A P2A Ru1A 101.6(5) . . ?
C23A O1A P1A 116.3(10) . . ?
C1A O2A P1A 120.7(8) . . ?
C4A O3A C7A 114.5(13) . . ?
C12A O4A P1A 132.3(10) . . ?
C15A O5A C18A 119.9(17) . . ?
C36A N1A Ru1A 109.1(8) . . ?
C36A N1A H1A1 109.9 . . ?
Ru1A N1A H1A1 109.9 . . ?
C36A N1A H1A2 109.9 . . ?
Ru1A N1A H1A2 109.9 . . ?
H1A1 N1A H1A2 108.3 . . ?
C43A N2A Ru1A 111.4(9) . . ?
C43A N2A H2A1 109.4 . . ?
Ru1A N2A H2A1 109.4 . . ?
C43A N2A H2A2 109.4 . . ?
Ru1A N2A H2A2 109.4 . . ?
H2A1 N2A H2A2 108.0 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A O2A 115.1(9) . . ?
C6A C1A O2A 123.2(9) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C13A 117.9(9) . . ?
C1A C2A C13A 120.1(8) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
O3A C4A C5A 109.3(10) . . ?
O3A C4A C3A 130.1(9) . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C8A 116.5(10) . . ?
C1A C6A C8A 121.6(10) . . ?
O3A C7A H7A1 109.5 . . ?
O3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C9A C8A C11A 111.9(18) . . ?
C9A C8A C10A 109.2(17) . . ?
C11A C8A C10A 109.0(15) . . ?
C9A C8A C6A 107.2(13) . . ?
C11A C8A C6A 113.2(14) . . ?
C10A C8A C6A 106.2(15) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C13A 120.4(10) . . ?
O4A C12A C17A 119.5(10) . . ?
C13A C12A C17A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C2A 125.6(9) . . ?
C14A C13A C2A 114.3(9) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
O5A C15A C14A 113.4(11) . . ?
O5A C15A C16A 126.3(11) . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A C19A 118.6(10) . . ?
C12A C17A C19A 121.0(10) . . ?
O5A C18A H18A 109.5 . . ?
O5A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O5A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C22A C19A C20A 112.2(15) . . ?
C22A C19A C21A 109.9(14) . . ?
C20A C19A C21A 103.5(14) . . ?
C22A C19A C17A 110.3(13) . . ?
C20A C19A C17A 108.2(12) . . ?
C21A C19A C17A 112.7(15) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O1A C23A P2A 107.3(10) . . ?
O1A C23A H23A 110.3 . . ?
P2A C23A H23A 110.3 . . ?
O1A C23A H23B 110.3 . . ?
P2A C23A H23B 110.3 . . ?
H23A C23A H23B 108.5 . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A P2A 122.6(8) . . ?
C29A C24A P2A 117.2(8) . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A P2A 121.6(8) . . ?
C35A C30A P2A 118.4(8) . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C43A C36A C37A 114.2(9) . . ?
C43A C36A N1A 107.8(10) . . ?
C37A C36A N1A 114.4(10) . . ?
C43A C36A H36A 106.6 . . ?
C37A C36A H36A 106.7 . . ?
N1A C36A H36A 106.7 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A C36A 121.3(7) . . ?
C42A C37A C36A 118.5(7) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
N2A C43A C36A 107.7(10) . . ?
N2A C43A C44A 108.4(10) . . ?
C36A C43A C44A 116.9(10) . . ?
N2A C43A H43A 107.9 . . ?
C36A C43A H43A 107.9 . . ?
C44A C43A H43A 107.9 . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C43A 119.2(8) . . ?
C49A C44A C43A 120.8(8) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
N2B Ru1B P1B 100.7(4) . . ?
N2B Ru1B N1B 76.2(4) . . ?
P1B Ru1B N1B 176.9(4) . . ?
N2B Ru1B P2B 172.7(4) . . ?
P1B Ru1B P2B 81.5(2) . . ?
N1B Ru1B P2B 101.6(3) . . ?
N2B Ru1B Cl2B 87.3(4) . . ?
P1B Ru1B Cl2B 95.52(18) . . ?
N1B Ru1B Cl2B 84.3(4) . . ?
P2B Ru1B Cl2B 85.56(18) . . ?
N2B Ru1B Cl1B 82.4(4) . . ?
P1B Ru1B Cl1B 94.59(19) . . ?
N1B Ru1B Cl1B 85.2(4) . . ?
P2B Ru1B Cl1B 104.5(2) . . ?
Cl2B Ru1B Cl1B 166.73(17) . . ?
O4B P1B O1B 101.0(7) . . ?
O4B P1B O2B 103.0(7) . . ?
O1B P1B O2B 95.3(6) . . ?
O4B P1B Ru1B 115.9(5) . . ?
O1B P1B Ru1B 112.8(5) . . ?
O2B P1B Ru1B 124.8(5) . . ?
C23B P2B C24B 103.6(8) . . ?
C23B P2B C30B 101.5(8) . . ?
C24B P2B C30B 102.6(8) . . ?
C23B P2B Ru1B 102.9(6) . . ?
C24B P2B Ru1B 118.9(5) . . ?
C30B P2B Ru1B 124.1(6) . . ?
C23B O1B P1B 115.6(10) . . ?
C1B O2B P1B 114.2(8) . . ?
C7B O3B C4B 118.7(12) . . ?
C12B O4B P1B 128.9(10) . . ?
C18B O5B C15B 117.1(15) . . ?
C36B N1B Ru1B 111.7(8) . . ?
C36B N1B H1B1 109.3 . . ?
Ru1B N1B H1B1 109.3 . . ?
C36B N1B H1B2 109.3 . . ?
Ru1B N1B H1B2 109.3 . . ?
H1B1 N1B H1B2 107.9 . . ?
C43B N2B Ru1B 111.0(8) . . ?
C43B N2B H2B1 109.4 . . ?
Ru1B N2B H2B1 109.4 . . ?
C43B N2B H2B2 109.4 . . ?
Ru1B N2B H2B2 109.4 . . ?
H2B1 N2B H2B2 108.0 . . ?
O2B C1B C2B 119.6(9) . . ?
O2B C1B C6B 120.1(9) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B C13B 117.6(8) . . ?
C3B C2B C13B 118.7(9) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B O3B 119.6(9) . . ?
C3B C4B O3B 120.4(9) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C8B 112.5(11) . . ?
C1B C6B C8B 126.3(11) . . ?
O3B C7B H7B1 109.5 . . ?
O3B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O3B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B C10B 107.8(15) . . ?
C6B C8B C11B 113.5(13) . . ?
C10B C8B C11B 107.8(15) . . ?
C6B C8B C9B 118.9(14) . . ?
C10B C8B C9B 104.4(13) . . ?
C11B C8B C9B 103.7(14) . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B O4B 121.6(10) . . ?
C17B C12B O4B 118.3(10) . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B C2B 123.8(10) . . ?
C14B C13B C2B 116.1(10) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B O5B 124.5(11) . . ?
C14B C15B O5B 115.5(11) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C19B 118.4(11) . . ?
C12B C17B C19B 121.5(11) . . ?
O5B C18B H18D 109.5 . . ?
O5B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O5B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B C22B 111.0(16) . . ?
C17B C19B C20B 114.9(13) . . ?
C22B C19B C20B 111.9(15) . . ?
C17B C19B C21B 106.8(13) . . ?
C22B C19B C21B 105.2(14) . . ?
C20B C19B C21B 106.2(16) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O1B C23B P2B 106.9(10) . . ?
O1B C23B H23C 110.3 . . ?
P2B C23B H23C 110.3 . . ?
O1B C23B H23D 110.3 . . ?
P2B C23B H23D 110.3 . . ?
H23C C23B H23D 108.6 . . ?
C29B C24B C25B 116.5(14) . . ?
C29B C24B P2B 116.9(12) . . ?
C25B C24B P2B 126.6(12) . . ?
C24B C25B C26B 120.2(15) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C27B C26B C25B 115.9(16) . . ?
C27B C26B H26B 122.1 . . ?
C25B C26B H26B 122.1 . . ?
C26B C27B C28B 125.9(17) . . ?
C26B C27B H27B 117.1 . . ?
C28B C27B H27B 117.1 . . ?
C27B C28B C29B 117.4(16) . . ?
C27B C28B H28B 121.3 . . ?
C29B C28B H28B 121.3 . . ?
C24B C29B C28B 123.3(15) . . ?
C24B C29B H29B 118.4 . . ?
C28B C29B H29B 118.4 . . ?
C35B C30B C31B 119.6(12) . . ?
C35B C30B P2B 124.5(11) . . ?
C31B C30B P2B 115.8(12) . . ?
C32B C31B C30B 119.4(14) . . ?
C32B C31B H31B 120.3 . . ?
C30B C31B H31B 120.3 . . ?
C33B C32B C31B 120.0(14) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 122.0(14) . . ?
C32B C33B H33B 119.0 . . ?
C34B C33B H33B 119.0 . . ?
C33B C34B C35B 118.0(14) . . ?
C33B C34B H34B 121.0 . . ?
C35B C34B H34B 121.0 . . ?
C30B C35B C34B 120.4(12) . . ?
C30B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
N1B C36B C37B 110.1(11) . . ?
N1B C36B C43B 105.3(9) . . ?
C37B C36B C43B 116.0(10) . . ?
N1B C36B H36B 108.4 . . ?
C37B C36B H36B 108.4 . . ?
C43B C36B H36B 108.4 . . ?
C38B C37B C42B 113.7(12) . . ?
C38B C37B C36B 125.2(11) . . ?
C42B C37B C36B 120.7(12) . . ?
C37B C38B C39B 127.5(13) . . ?
C37B C38B H38B 116.2 . . ?
C39B C38B H38B 116.2 . . ?
C40B C39B C38B 117.5(14) . . ?
C40B C39B H39B 121.3 . . ?
C38B C39B H39B 121.3 . . ?
C39B C40B C41B 119.9(14) . . ?
C39B C40B H40B 120.1 . . ?
C41B C40B H40B 120.1 . . ?
C40B C41B C42B 119.3(13) . . ?
C40B C41B H41B 120.3 . . ?
C42B C41B H41B 120.3 . . ?
C37B C42B C41B 121.7(13) . . ?
C37B C42B H42B 119.1 . . ?
C41B C42B H42B 119.1 . . ?
C44B C43B C36B 113.4(9) . . ?
C44B C43B N2B 111.1(10) . . ?
C36B C43B N2B 105.4(10) . . ?
C44B C43B H43B 108.9 . . ?
C36B C43B H43B 108.9 . . ?
N2B C43B H43B 108.9 . . ?
C45B C44B C49B 117.0(12) . . ?
C45B C44B C43B 125.7(12) . . ?
C49B C44B C43B 116.9(11) . . ?
C44B C45B C46B 126.4(13) . . ?
C44B C45B H45B 116.8 . . ?
C46B C45B H45B 116.8 . . ?
C47B C46B C45B 114.7(13) . . ?
C47B C46B H46B 122.7 . . ?
C45B C46B H46B 122.7 . . ?
C48B C47B C46B 124.8(14) . . ?
C48B C47B H47B 117.6 . . ?
C46B C47B H47B 117.6 . . ?
C47B C48B C49B 117.9(13) . . ?
C47B C48B H48B 121.0 . . ?
C49B C48B H48B 121.0 . . ?
C44B C49B C48B 119.2(12) . . ?
C44B C49B H49B 120.4 . . ?
C48B C49B H49B 120.4 . . ?
Cl4A C50A Cl3A 116.7(14) . . ?
Cl4A C50A H50A 108.1 . . ?
Cl3A C50A H50A 108.1 . . ?
Cl4A C50A H50B 108.1 . . ?
Cl3A C50A H50B 108.1 . . ?
H50A C50A H50B 107.3 . . ?
Cl4B C50B Cl3B 102.9(11) . . ?
Cl4B C50B H50C 111.2 . . ?
Cl3B C50B H50C 111.2 . . ?
Cl4B C50B H50D 111.2 . . ?
Cl3B C50B H50D 111.2 . . ?
H50C C50B H50D 109.1 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A P1A O1A C23A 124.0(12) . . . . ?
O4A P1A O1A C23A -135.2(11) . . . . ?
Ru1A P1A O1A C23A -9.3(13) . . . . ?
O1A P1A O2A C1A -178.1(10) . . . . ?
O4A P1A O2A C1A 79.5(11) . . . . ?
Ru1A P1A O2A C1A -52.4(12) . . . . ?
O2A P1A O4A C12A -8.8(14) . . . . ?
O1A P1A O4A C12A -106.6(13) . . . . ?
Ru1A P1A O4A C12A 128.7(11) . . . . ?
P1A O2A C1A C2A -57.1(12) . . . . ?
P1A O2A C1A C6A 107.9(10) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
O2A C1A C2A C3A 165.5(10) . . . . ?
C6A C1A C2A C13A 163.7(10) . . . . ?
O2A C1A C2A C13A -30.8(10) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C13A C2A C3A C4A -164.0(10) . . . . ?
C7A O3A C4A C5A 171.4(10) . . . . ?
C7A O3A C4A C3A -17.7(17) . . . . ?
C2A C3A C4A O3A -170.0(13) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
O3A C4A C5A C6A 171.9(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C8A 164.6(11) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
O2A C1A C6A C5A -164.3(10) . . . . ?
C2A C1A C6A C8A -163.7(12) . . . . ?
O2A C1A C6A C8A 31.9(13) . . . . ?
C5A C6A C8A C9A 56.0(17) . . . . ?
C1A C6A C8A C9A -139.7(13) . . . . ?
C5A C6A C8A C11A 179.8(12) . . . . ?
C1A C6A C8A C11A -15.9(19) . . . . ?
C5A C6A C8A C10A -60.6(16) . . . . ?
C1A C6A C8A C10A 103.7(15) . . . . ?
P1A O4A C12A C13A -38.5(15) . . . . ?
P1A O4A C12A C17A 144.1(9) . . . . ?
O4A C12A C13A C14A -177.3(10) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
O4A C12A C13A C2A 6.1(11) . . . . ?
C17A C12A C13A C2A -176.6(10) . . . . ?
C3A C2A C13A C12A -141.9(7) . . . . ?
C1A C2A C13A C12A 54.1(10) . . . . ?
C3A C2A C13A C14A 41.3(9) . . . . ?
C1A C2A C13A C14A -122.7(7) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C2A C13A C14A C15A 176.9(9) . . . . ?
C18A O5A C15A C14A 163.3(14) . . . . ?
C18A O5A C15A C16A -11(2) . . . . ?
C13A C14A C15A O5A -174.6(11) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
O5A C15A C16A C17A 173.9(13) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C15A C16A C17A C19A 173.4(10) . . . . ?
O4A C12A C17A C16A 177.4(10) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
O4A C12A C17A C19A 4.1(12) . . . . ?
C13A C12A C17A C19A -173.3(11) . . . . ?
C16A C17A C19A C22A -109.1(12) . . . . ?
C12A C17A C19A C22A 64.3(13) . . . . ?
C16A C17A C19A C20A 127.8(11) . . . . ?
C12A C17A C19A C20A -58.8(15) . . . . ?
C16A C17A C19A C21A 14.1(15) . . . . ?
C12A C17A C19A C21A -172.6(10) . . . . ?
P1A O1A C23A P2A 36.1(14) . . . . ?
C30A P2A C24A C25A -52.2(8) . . . . ?
C23A P2A C24A C25A 54.7(9) . . . . ?
Ru1A P2A C24A C25A 168.2(5) . . . . ?
C30A P2A C24A C29A 132.9(7) . . . . ?
C23A P2A C24A C29A -120.3(8) . . . . ?
Ru1A P2A C24A C29A -6.8(10) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
P2A C24A C25A C26A -174.8(10) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
P2A C24A C29A C28A 175.1(9) . . . . ?
C24A P2A C30A C31A -45.5(8) . . . . ?
C23A P2A C30A C31A -148.8(7) . . . . ?
Ru1A P2A C30A C31A 99.1(7) . . . . ?
C24A P2A C30A C35A 135.7(7) . . . . ?
C23A P2A C30A C35A 32.4(8) . . . . ?
Ru1A P2A C30A C35A -79.7(7) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
P2A C30A C31A C32A -178.8(9) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
P2A C30A C35A C34A 178.8(9) . . . . ?
Ru1A N1A C36A C43A 41.2(12) . . . . ?
Ru1A N1A C36A C37A 169.3(7) . . . . ?
C43A C36A C37A C38A 57.4(13) . . . . ?
N1A C36A C37A C38A -67.5(12) . . . . ?
C43A C36A C37A C42A -127.4(10) . . . . ?
N1A C36A C37A C42A 107.7(11) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C36A C37A C38A C39A 175.1(10) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C36A C37A C42A C41A -175.2(10) . . . . ?
Ru1A N2A C43A C36A 39.7(13) . . . . ?
Ru1A N2A C43A C44A 167.0(8) . . . . ?
C37A C36A C43A N2A 179.1(10) . . . . ?
N1A C36A C43A N2A -52.6(14) . . . . ?
C37A C36A C43A C44A 57.0(15) . . . . ?
N1A C36A C43A C44A -174.8(10) . . . . ?
N2A C43A C44A C45A 110.0(10) . . . . ?
C36A C43A C44A C45A -128.2(10) . . . . ?
N2A C43A C44A C49A -70.9(11) . . . . ?
C36A C43A C44A C49A 50.9(12) . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C43A C44A C45A C46A 179.1(9) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C43A C44A C49A C48A -179.1(9) . . . . ?
O4B P1B O1B C23B 131.3(11) . . . . ?
O2B P1B O1B C23B -124.4(12) . . . . ?
Ru1B P1B O1B C23B 7.0(13) . . . . ?
O4B P1B O2B C1B -81.1(10) . . . . ?
O1B P1B O2B C1B 176.3(10) . . . . ?
Ru1B P1B O2B C1B 53.7(11) . . . . ?
O1B P1B O4B C12B 109.2(12) . . . . ?
O2B P1B O4B C12B 11.1(13) . . . . ?
Ru1B P1B O4B C12B -128.6(11) . . . . ?
P1B O2B C1B C2B 57.0(11) . . . . ?
P1B O2B C1B C6B -116.7(8) . . . . ?
O2B C1B C2B C3B -173.8(10) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
O2B C1B C2B C13B 28.0(11) . . . . ?
C6B C1B C2B C13B -158.2(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C13B C2B C3B C4B 157.9(10) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B O3B 177.9(11) . . . . ?
C7B O3B C4B C5B 168.2(12) . . . . ?
C7B O3B C4B C3B -9.7(17) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
O3B C4B C5B C6B -177.9(11) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C8B -168.0(12) . . . . ?
O2B C1B C6B C5B 173.8(10) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
O2B C1B C6B C8B -20.0(15) . . . . ?
C2B C1B C6B C8B 166.2(13) . . . . ?
C5B C6B C8B C10B 59.9(16) . . . . ?
C1B C6B C8B C10B -107.2(15) . . . . ?
C5B C6B C8B C11B -59.5(16) . . . . ?
C1B C6B C8B C11B 133.4(12) . . . . ?
C5B C6B C8B C9B 178.2(13) . . . . ?
C1B C6B C8B C9B 11(2) . . . . ?
P1B O4B C12B C13B 39.0(15) . . . . ?
P1B O4B C12B C17B -144.9(9) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
O4B C12B C13B C14B 176.0(11) . . . . ?
C17B C12B C13B C2B 176.7(10) . . . . ?
O4B C12B C13B C2B -7.2(12) . . . . ?
C1B C2B C13B C12B -54.2(10) . . . . ?
C3B C2B C13B C12B 147.4(7) . . . . ?
C1B C2B C13B C14B 122.7(8) . . . . ?
C3B C2B C13B C14B -35.8(10) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C2B C13B C14B C15B -177.0(9) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C13B C14B C15B O5B 178.6(11) . . . . ?
C18B O5B C15B C16B 23.1(19) . . . . ?
C18B O5B C15B C14B -155.4(12) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
O5B C15B C16B C17B -178.4(13) . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C15B C16B C17B C19B -177.3(11) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
O4B C12B C17B C16B -176.2(10) . . . . ?
C13B C12B C17B C19B 177.2(12) . . . . ?
O4B C12B C17B C19B 1.0(12) . . . . ?
C16B C17B C19B C22B 0.3(16) . . . . ?
C12B C17B C19B C22B -177.0(10) . . . . ?
C16B C17B C19B C20B -128.0(13) . . . . ?
C12B C17B C19B C20B 54.8(17) . . . . ?
C16B C17B C19B C21B 114.5(12) . . . . ?
C12B C17B C19B C21B -62.8(14) . . . . ?
P1B O1B C23B P2B -36.2(14) . . . . ?
C24B P2B C23B O1B 171.6(11) . . . . ?
C30B P2B C23B O1B -82.2(12) . . . . ?
Ru1B P2B C23B O1B 47.2(12) . . . . ?
C23B P2B C24B C29B 155.9(12) . . . . ?
C30B P2B C24B C29B 50.5(13) . . . . ?
Ru1B P2B C24B C29B -90.8(12) . . . . ?
C23B P2B C24B C25B -27.0(15) . . . . ?
C30B P2B C24B C25B -132.4(13) . . . . ?
Ru1B P2B C24B C25B 86.3(13) . . . . ?
C29B C24B C25B C26B -6(2) . . . . ?
P2B C24B C25B C26B 177.2(12) . . . . ?
C24B C25B C26B C27B 1(2) . . . . ?
C25B C26B C27B C28B 8(3) . . . . ?
C26B C27B C28B C29B -12(3) . . . . ?
C25B C24B C29B C28B 2(2) . . . . ?
P2B C24B C29B C28B 179.7(12) . . . . ?
C27B C28B C29B C24B 6(2) . . . . ?
C23B P2B C30B C35B 124.5(14) . . . . ?
C24B P2B C30B C35B -128.6(14) . . . . ?
Ru1B P2B C30B C35B 10.0(16) . . . . ?
C23B P2B C30B C31B -58.1(12) . . . . ?
C24B P2B C30B C31B 48.8(12) . . . . ?
Ru1B P2B C30B C31B -172.5(9) . . . . ?
C35B C30B C31B C32B -7(2) . . . . ?
P2B C30B C31B C32B 175.4(12) . . . . ?
C30B C31B C32B C33B 2(2) . . . . ?
C31B C32B C33B C34B 5(2) . . . . ?
C32B C33B C34B C35B -7(2) . . . . ?
C31B C30B C35B C34B 5(2) . . . . ?
P2B C30B C35B C34B -177.4(12) . . . . ?
C33B C34B C35B C30B 1(2) . . . . ?
Ru1B N1B C36B C37B 169.9(8) . . . . ?
Ru1B N1B C36B C43B 44.2(12) . . . . ?
N1B C36B C37B C38B -74.6(17) . . . . ?
C43B C36B C37B C38B 44.8(18) . . . . ?
N1B C36B C37B C42B 113.3(14) . . . . ?
C43B C36B C37B C42B -127.3(13) . . . . ?
C42B C37B C38B C39B -4(2) . . . . ?
C36B C37B C38B C39B -176.7(14) . . . . ?
C37B C38B C39B C40B -1(2) . . . . ?
C38B C39B C40B C41B 3(2) . . . . ?
C39B C40B C41B C42B 0(2) . . . . ?
C38B C37B C42B C41B 7.1(19) . . . . ?
C36B C37B C42B C41B -180.0(13) . . . . ?
C40B C41B C42B C37B -6(2) . . . . ?
N1B C36B C43B C44B 178.7(10) . . . . ?
C37B C36B C43B C44B 56.8(15) . . . . ?
N1B C36B C43B N2B -59.6(13) . . . . ?
C37B C36B C43B N2B 178.5(11) . . . . ?
Ru1B N2B C43B C44B 171.5(8) . . . . ?
Ru1B N2B C43B C36B 48.3(11) . . . . ?
C36B C43B C44B C45B 53.5(17) . . . . ?
N2B C43B C44B C45B -65.0(16) . . . . ?
C36B C43B C44B C49B -134.6(12) . . . . ?
N2B C43B C44B C49B 106.9(12) . . . . ?
C49B C44B C45B C46B -1(2) . . . . ?
C43B C44B C45B C46B 171.1(12) . . . . ?
C44B C45B C46B C47B -1(2) . . . . ?
C45B C46B C47B C48B 2(2) . . . . ?
C46B C47B C48B C49B -1(2) . . . . ?
C45B C44B C49B C48B 1.6(18) . . . . ?
C43B C44B C49B C48B -171.0(11) . . . . ?
C47B C48B C49B C44B -0.9(19) . . . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.097

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1i
_database_code_depnum_ccdc_archive 'CCDC 2045800'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C60 H68 Cl2 F2 N2 O3 P2 Ru), 3(C H2 Cl2)'
_chemical_formula_sum            'C123 H142 Cl10 F4 N4 O6 P4 Ru2'
_chemical_formula_weight         2528.92

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.3642(3)
_cell_length_b                   15.0349(3)
_cell_length_c                   18.4697(4)
_cell_angle_alpha                89.2120(10)
_cell_angle_beta                 76.7380(10)
_cell_angle_gamma                66.7710(10)
_cell_volume                     3307.09(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9704
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.23

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1310
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            102854
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             23788
_reflns_number_gt                21787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+2.1159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 10131 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.044(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         23788
_refine_ls_number_parameters     1540
_refine_ls_number_restraints     761
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.59703(3) 0.44261(2) 1.06592(2) 0.02117(12) Uani 1 1 d . . . . .
Cl1A Cl 0.73752(15) 0.49879(14) 1.00334(10) 0.0341(4) Uani 1 1 d . U . . .
Cl2A Cl 0.42577(14) 0.42279(12) 1.11900(10) 0.0278(4) Uani 1 1 d . U . . .
P1A P 0.69633(14) 0.29249(12) 1.01844(10) 0.0220(4) Uani 1 1 d . . . . .
P2A P 0.66359(14) 0.39192(12) 1.16961(10) 0.0213(4) Uani 1 1 d . . . . .
F1A F 0.2884(3) 1.0559(2) 1.0979(2) 0.0521(10) Uani 1 1 d . U . . .
F2A F 0.2050(6) 0.8257(4) 0.7956(3) 0.113(2) Uani 1 1 d . U . . .
O1A O 0.7503(4) 0.2099(3) 1.0733(2) 0.0253(10) Uani 1 1 d . . . . .
O2A O 0.6509(4) 0.2259(3) 0.9782(3) 0.0230(10) Uani 1 1 d . . . . .
O3A O 0.8107(4) 0.2778(4) 0.9592(3) 0.0308(11) Uani 1 1 d . . . . .
N1A N 0.5076(5) 0.5945(4) 1.1062(3) 0.0275(14) Uani 1 1 d . . . . .
H1A1 H 0.470376 0.599171 1.154879 0.033 Uiso 1 1 calc R U . . .
H1A2 H 0.558043 0.621622 1.104219 0.033 Uiso 1 1 calc R U . . .
N2A N 0.5155(5) 0.5028(4) 0.9763(3) 0.0278(14) Uani 1 1 d . . . . .
H2A1 H 0.564163 0.476566 0.931309 0.033 Uiso 1 1 calc R U . . .
H2A2 H 0.454964 0.487762 0.979940 0.033 Uiso 1 1 calc R U . . .
C1A C 0.5956(6) 0.2629(4) 0.9235(4) 0.0227(15) Uani 1 1 d . . . . .
C2A C 0.6593(6) 0.2860(5) 0.8591(4) 0.0240(15) Uani 1 1 d . . . . .
C3A C 0.6006(6) 0.3353(5) 0.8066(4) 0.0330(17) Uani 1 1 d . . . . .
H3A H 0.640625 0.351883 0.762822 0.040 Uiso 1 1 calc R U . . .
C4A C 0.4856(6) 0.3607(5) 0.8163(4) 0.0319(17) Uani 1 1 d . . . . .
C5A C 0.4330(7) 0.3239(5) 0.8733(4) 0.0336(17) Uani 1 1 d . . . . .
H5A H 0.357799 0.332400 0.876340 0.040 Uiso 1 1 calc R U . . .
C6A C 0.4887(6) 0.2721(5) 0.9294(4) 0.0229(15) Uani 1 1 d . . . . .
C7A C 0.4243(6) 0.4173(5) 0.7567(4) 0.044(2) Uani 1 1 d D . . . .
C8A C 0.4479(9) 0.5091(6) 0.7453(6) 0.053(2) Uani 0.65 1 d D U P A 1
H8A1 H 0.400578 0.549300 0.713787 0.080 Uiso 0.65 1 d R U P A 1
H8A2 H 0.526869 0.494093 0.721561 0.080 Uiso 0.65 1 d R U P A 1
H8A3 H 0.427252 0.544416 0.794261 0.080 Uiso 0.65 1 d R U P A 1
C9A C 0.2983(8) 0.4456(9) 0.7824(7) 0.078(4) Uani 0.65 1 d D U P A 1
H9A1 H 0.262171 0.476313 0.742697 0.117 Uiso 0.65 1 d R U P A 1
H9A2 H 0.265437 0.490368 0.827731 0.117 Uiso 0.65 1 d R U P A 1
H9A3 H 0.286684 0.385856 0.792654 0.117 Uiso 0.65 1 d R U P A 1
C10A C 0.4715(10) 0.3539(7) 0.6824(5) 0.067(3) Uani 0.65 1 d D U P A 1
H10A H 0.551018 0.312816 0.677753 0.101 Uiso 0.65 1 d R U P A 1
H10B H 0.464025 0.396501 0.641563 0.101 Uiso 0.65 1 d R U P A 1
H10C H 0.430538 0.312876 0.680114 0.101 Uiso 0.65 1 d R U P A 1
C8C C 0.5018(15) 0.4334(15) 0.6884(9) 0.064(5) Uani 0.35 1 d D U P A 2
H8C1 H 0.462425 0.462787 0.649817 0.096 Uiso 0.35 1 d R U P A 2
H8C2 H 0.575517 0.382727 0.664962 0.096 Uiso 0.35 1 d R U P A 2
H8C3 H 0.511580 0.483475 0.715971 0.096 Uiso 0.35 1 d R U P A 2
C9C C 0.3392(14) 0.5161(10) 0.7972(9) 0.043(4) Uani 0.35 1 d D U P A 2
H9C1 H 0.280604 0.491813 0.815262 0.065 Uiso 0.35 1 d R U P A 2
H9C2 H 0.314505 0.566529 0.763282 0.065 Uiso 0.35 1 d R U P A 2
H9C3 H 0.353405 0.543510 0.839661 0.065 Uiso 0.35 1 d R U P A 2
C10C C 0.3568(17) 0.3658(15) 0.7312(12) 0.070(5) Uani 0.35 1 d D U P A 2
H10D H 0.334508 0.399724 0.688072 0.105 Uiso 0.35 1 d R U P A 2
H10E H 0.294459 0.352534 0.761321 0.105 Uiso 0.35 1 d R U P A 2
H10F H 0.422079 0.304411 0.713741 0.105 Uiso 0.35 1 d R U P A 2
C11A C 0.4267(5) 0.2185(5) 0.9833(4) 0.0253(15) Uani 1 1 d . . . . .
C12A C 0.4868(6) 0.1677(5) 1.0436(4) 0.0277(15) Uani 1 1 d . . . . .
H12A H 0.442972 0.136104 1.074839 0.042 Uiso 1 1 d R U . . .
H12B H 0.494950 0.215506 1.074720 0.042 Uiso 1 1 d R U . . .
H12C H 0.561280 0.118749 1.019175 0.042 Uiso 1 1 d R U . . .
C13A C 0.3064(6) 0.2854(5) 1.0226(4) 0.0362(17) Uani 1 1 d . U . . .
H13A H 0.306884 0.333727 1.057417 0.054 Uiso 1 1 d R U . . .
H13B H 0.268321 0.246787 1.050060 0.054 Uiso 1 1 d R U . . .
H13C H 0.266578 0.318548 0.985114 0.054 Uiso 1 1 d R U . . .
C14A C 0.4229(7) 0.1393(5) 0.9332(4) 0.0356(17) Uani 1 1 d . U . . .
H14A H 0.395594 0.166962 0.889557 0.053 Uiso 1 1 d R U . . .
H14B H 0.373180 0.110779 0.961632 0.053 Uiso 1 1 d R U . . .
H14C H 0.499114 0.088842 0.916565 0.053 Uiso 1 1 d R U . . .
C15A C 0.8556(6) 0.2329(5) 0.8877(4) 0.0261(15) Uani 1 1 d . U . . .
C16A C 0.7836(6) 0.2405(5) 0.8394(4) 0.0309(17) Uani 1 1 d . . . . .
C17A C 0.8363(7) 0.1967(5) 0.7659(4) 0.0360(18) Uani 1 1 d . . . . .
H17A H 0.789698 0.200748 0.733004 0.043 Uiso 1 1 calc R U . . .
C18A C 0.9502(7) 0.1485(6) 0.7388(4) 0.042(2) Uani 1 1 d . . . . .
C19A C 1.0166(7) 0.1473(6) 0.7903(4) 0.042(2) Uani 1 1 d . . . . .
H19A H 1.095997 0.117062 0.772972 0.050 Uiso 1 1 calc R U . . .
C20A C 0.9728(6) 0.1868(5) 0.8628(4) 0.0317(17) Uani 1 1 d . . . . .
C21A C 1.0038(6) 0.1035(6) 0.6603(4) 0.056(3) Uani 1 1 d D . . . .
C22A C 0.9518(9) 0.0358(8) 0.6432(7) 0.035(3) Uani 0.55 1 d D U P B 1
H22A H 0.991071 0.000668 0.593871 0.053 Uiso 0.55 1 d R U P B 1
H22B H 0.872786 0.074226 0.644200 0.053 Uiso 0.55 1 d R U P B 1
H22C H 0.956802 -0.010842 0.681269 0.053 Uiso 0.55 1 d R U P B 1
C23A C 0.9865(14) 0.1844(9) 0.6090(7) 0.072(5) Uani 0.55 1 d D U P B 1
H23A H 0.907011 0.228739 0.619279 0.108 Uiso 0.55 1 d R U P B 1
H23B H 1.011287 0.154696 0.557628 0.108 Uiso 0.55 1 d R U P B 1
H23C H 1.031170 0.220788 0.615327 0.108 Uiso 0.55 1 d R U P B 1
C24A C 1.1329(8) 0.0434(11) 0.6493(9) 0.074(5) Uani 0.55 1 d D U P B 1
H24A H 1.170857 0.027561 0.596173 0.111 Uiso 0.55 1 d R U P B 1
H24B H 1.145012 -0.016692 0.674113 0.111 Uiso 0.55 1 d R U P B 1
H24C H 1.163630 0.082222 0.672153 0.111 Uiso 0.55 1 d R U P B 1
C22C C 0.9123(12) 0.1070(14) 0.6178(9) 0.087(6) Uani 0.45 1 d D U P B 2
H22D H 0.852081 0.172333 0.626741 0.130 Uiso 0.45 1 d R U P B 2
H22E H 0.880966 0.059385 0.635277 0.130 Uiso 0.45 1 d R U P B 2
H22F H 0.947879 0.092426 0.564264 0.130 Uiso 0.45 1 d R U P B 2
C23C C 1.0708(13) 0.1554(11) 0.6140(8) 0.061(4) Uani 0.45 1 d D U P B 2
H23D H 1.139047 0.138330 0.631989 0.091 Uiso 0.45 1 d R U P B 2
H23E H 1.029314 0.226102 0.619723 0.091 Uiso 0.45 1 d R U P B 2
H23F H 1.091228 0.132057 0.561200 0.091 Uiso 0.45 1 d R U P B 2
C24C C 1.0785(14) -0.0033(8) 0.6612(10) 0.085(6) Uani 0.45 1 d D U P B 2
H24D H 1.031431 -0.040311 0.667523 0.128 Uiso 0.45 1 d R U P B 2
H24E H 1.114516 -0.011716 0.702878 0.128 Uiso 0.45 1 d R U P B 2
H24F H 1.136301 -0.026856 0.614154 0.128 Uiso 0.45 1 d R U P B 2
C25A C 1.0487(6) 0.1839(6) 0.9152(4) 0.043(2) Uani 1 1 d . . . . .
C26A C 1.0396(7) 0.2843(7) 0.9348(5) 0.050(2) Uani 1 1 d . . . . .
H26A H 1.080622 0.281036 0.973114 0.076 Uiso 1 1 d R U . . .
H26B H 0.960386 0.327509 0.954060 0.076 Uiso 1 1 d R U . . .
H26C H 1.071740 0.309485 0.890311 0.076 Uiso 1 1 d R U . . .
C27A C 1.0266(7) 0.1317(7) 0.9839(5) 0.057(2) Uani 1 1 d . . . . .
H27A H 0.947416 0.161790 1.010890 0.086 Uiso 1 1 d R U . . .
H27B H 1.073642 0.134142 1.016829 0.086 Uiso 1 1 d R U . . .
H27C H 1.046080 0.063811 0.967787 0.086 Uiso 1 1 d R U . . .
C28A C 1.1762(7) 0.1201(9) 0.8725(7) 0.081(4) Uani 1 1 d . . . . .
H28A H 1.219042 0.106050 0.910797 0.122 Uiso 1 1 d R U . . .
H28B H 1.205229 0.155969 0.834558 0.122 Uiso 1 1 d R U . . .
H28C H 1.183689 0.059066 0.848931 0.122 Uiso 1 1 d R U . . .
C29A C 0.6410(5) 0.2836(5) 1.1967(4) 0.0264(15) Uani 1 1 d . . . . .
C30A C 0.6846(6) 0.2049(4) 1.1420(4) 0.0268(15) Uani 1 1 d . . . . .
C31A C 0.6749(6) 0.1194(5) 1.1554(4) 0.0303(16) Uani 1 1 d . . . . .
H31A H 0.708281 0.066766 1.117722 0.036 Uiso 1 1 calc R U . . .
C32A C 0.6134(6) 0.1101(5) 1.2274(5) 0.0339(17) Uani 1 1 d . . . . .
H32A H 0.602291 0.052047 1.237312 0.041 Uiso 1 1 calc R U . . .
C33A C 0.5715(6) 0.1835(5) 1.2807(4) 0.0325(17) Uani 1 1 d . . . . .
H33A H 0.532324 0.176731 1.328877 0.039 Uiso 1 1 calc R U . . .
C34A C 0.5851(6) 0.2715(5) 1.2657(4) 0.0278(16) Uani 1 1 d . . . . .
H34A H 0.554897 0.322933 1.304129 0.033 Uiso 1 1 calc R U . . .
C35A C 0.8144(6) 0.3517(5) 1.1670(4) 0.0236(14) Uani 1 1 d . U . . .
C36A C 0.8701(6) 0.2663(5) 1.1995(5) 0.0376(17) Uani 1 1 d . U . . .
H36A H 0.831730 0.226986 1.220451 0.045 Uiso 1 1 calc R U . . .
C37A C 0.9801(7) 0.2408(6) 1.2005(5) 0.0445(19) Uani 1 1 d . U . . .
H37A H 1.016661 0.184162 1.223546 0.053 Uiso 1 1 calc R U . . .
C38A C 1.0381(6) 0.2934(5) 1.1699(4) 0.0359(17) Uani 1 1 d . U . . .
H38A H 1.115203 0.272821 1.169600 0.043 Uiso 1 1 calc R U . . .
C39A C 0.9829(6) 0.3786(6) 1.1386(4) 0.0362(17) Uani 1 1 d . U . . .
H39A H 1.021175 0.418369 1.118537 0.043 Uiso 1 1 calc R U . . .
C40A C 0.8733(6) 0.4043(5) 1.1371(4) 0.0284(15) Uani 1 1 d . U . . .
H40A H 0.837138 0.461237 1.114175 0.034 Uiso 1 1 calc R U . . .
C41A C 0.5949(6) 0.4719(4) 1.2537(4) 0.0257(15) Uani 1 1 d . . . . .
C42A C 0.6542(6) 0.4926(5) 1.3018(4) 0.0285(15) Uani 1 1 d . . . . .
H42A H 0.733925 0.466907 1.287180 0.034 Uiso 1 1 calc R U . . .
C43A C 0.6005(7) 0.5477(6) 1.3675(5) 0.0417(19) Uani 1 1 d . . . . .
H43A H 0.642094 0.559460 1.398870 0.050 Uiso 1 1 calc R U . . .
C44A C 0.4802(7) 0.5882(5) 1.3893(4) 0.0398(19) Uani 1 1 d . . . . .
H44A H 0.441365 0.628168 1.434713 0.048 Uiso 1 1 calc R U . . .
C45A C 0.4215(6) 0.5691(6) 1.3444(5) 0.0409(18) Uani 1 1 d . . . . .
H45A H 0.341791 0.596164 1.359146 0.049 Uiso 1 1 calc R U . . .
C46A C 0.4747(6) 0.5122(5) 1.2791(4) 0.0286(15) Uani 1 1 d . . . . .
H46A H 0.431671 0.498837 1.249746 0.034 Uiso 1 1 calc R U . . .
C47A C 0.4251(5) 0.6504(3) 1.0621(3) 0.0298(11) Uani 1 1 d . . . . .
H47A H 0.356420 0.636592 1.078936 0.036 Uiso 1 1 calc R U . . .
C48A C 0.3901(6) 0.7592(5) 1.0717(4) 0.0297(15) Uani 1 1 d . . . . .
C49A C 0.2876(6) 0.8166(5) 1.1168(4) 0.0328(16) Uani 1 1 d . . . . .
H49A H 0.239845 0.787187 1.142244 0.039 Uiso 1 1 calc R U . . .
C50A C 0.2518(6) 0.9170(5) 1.1263(4) 0.0343(16) Uani 1 1 d . . . . .
H50A H 0.180225 0.956506 1.157083 0.041 Uiso 1 1 calc R U . . .
C51A C 0.3228(6) 0.9568(5) 1.0898(4) 0.0358(16) Uani 1 1 d . . . . .
C52A C 0.4285(6) 0.9022(5) 1.0445(4) 0.0366(15) Uani 1 1 d . . . . .
H52A H 0.476426 0.931824 1.019744 0.044 Uiso 1 1 calc R U . . .
C53A C 0.4604(6) 0.8037(5) 1.0373(4) 0.0320(15) Uani 1 1 d . . . . .
H53A H 0.532920 0.764274 1.007694 0.038 Uiso 1 1 calc R U . . .
C54A C 0.4785(5) 0.6109(4) 0.9816(3) 0.0286(13) Uani 1 1 d . . . . .
H54A H 0.547767 0.624137 0.966177 0.034 Uiso 1 1 calc R U . . .
C55A C 0.4025(7) 0.6628(6) 0.9299(4) 0.0391(19) Uani 1 1 d . . . . .
C56A C 0.2906(6) 0.6848(6) 0.9454(4) 0.0495(18) Uani 1 1 d . . . . .
H56A H 0.257493 0.663663 0.989632 0.059 Uiso 1 1 calc R U . . .
C57A C 0.2241(7) 0.7351(6) 0.9011(4) 0.064(2) Uani 1 1 d . . . . .
H57A H 0.147464 0.744672 0.911113 0.077 Uiso 1 1 calc R U . . .
C58A C 0.2709(10) 0.7714(7) 0.8420(5) 0.070(3) Uani 1 1 d . . . . .
C59A C 0.3804(12) 0.7537(8) 0.8210(7) 0.090(4) Uani 1 1 d . . . . .
H59A H 0.409295 0.777830 0.776869 0.108 Uiso 1 1 calc R U . . .
C60A C 0.4515(8) 0.6991(6) 0.8651(4) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.529148 0.686468 0.852634 0.072 Uiso 1 1 calc R U . . .
Ru1B Ru 0.97318(2) 0.67090(2) 0.30424(2) 0.01980(12) Uani 1 1 d . . . . .
Cl1B Cl 1.14776(13) 0.68441(12) 0.24991(10) 0.0284(4) Uani 1 1 d . U . . .
Cl2B Cl 0.82795(14) 0.62254(12) 0.37065(10) 0.0297(4) Uani 1 1 d . U . . .
P1B P 0.87737(14) 0.82251(11) 0.34968(10) 0.0198(4) Uani 1 1 d . . . . .
P2B P 0.90833(14) 0.72000(11) 0.20073(9) 0.0191(4) Uani 1 1 d . . . . .
F1B F 1.3371(4) 0.0590(3) 0.2573(3) 0.0824(17) Uani 1 1 d . U . . .
F2B F 1.2502(6) 0.2822(4) 0.6114(3) 0.116(2) Uani 1 1 d . U . . .
O1B O 0.8267(3) 0.9044(3) 0.2947(3) 0.0235(10) Uani 1 1 d . . . . .
O2B O 0.7613(4) 0.8402(3) 0.4072(3) 0.0262(10) Uani 1 1 d . . . . .
O3B O 0.9224(3) 0.8907(3) 0.3910(2) 0.0206(10) Uani 1 1 d . . . . .
N1B N 1.0628(5) 0.5168(4) 0.2635(3) 0.0277(14) Uani 1 1 d . . . . .
H1B1 H 1.020819 0.498055 0.239734 0.033 Uiso 1 1 calc R U . . .
H1B2 H 1.129093 0.506882 0.230638 0.033 Uiso 1 1 calc R U . . .
N2B N 1.0533(5) 0.6102(4) 0.3946(3) 0.0286(14) Uani 1 1 d . . . . .
H2B1 H 1.089226 0.646640 0.405641 0.034 Uiso 1 1 calc R U . . .
H2B2 H 0.999674 0.612981 0.436147 0.034 Uiso 1 1 calc R U . . .
C1B C 0.7199(6) 0.8814(5) 0.4808(4) 0.0266(16) Uani 1 1 d . . . . .
C2B C 0.7883(6) 0.8704(5) 0.5290(4) 0.0259(15) Uani 1 1 d . . . . .
C3B C 0.7387(6) 0.9088(6) 0.6020(4) 0.0371(18) Uani 1 1 d . . . . .
H3B H 0.784620 0.903785 0.635574 0.045 Uiso 1 1 calc R U . . .
C4B C 0.6209(7) 0.9553(6) 0.6278(5) 0.044(2) Uani 1 1 d . . . . .
C5B C 0.5571(6) 0.9628(6) 0.5803(4) 0.041(2) Uani 1 1 d . . . . .
H5B H 0.477908 0.993965 0.598391 0.049 Uiso 1 1 calc R U . . .
C6B C 0.6015(6) 0.9265(5) 0.5035(4) 0.0336(18) Uani 1 1 d . . . . .
C7B C 0.5700(6) 1.0026(6) 0.7095(5) 0.063(3) Uani 1 1 d D . . . .
C8B C 0.4416(9) 1.0425(14) 0.7297(11) 0.106(7) Uani 0.6 1 d D U P C 1
H8B1 H 0.412236 1.084891 0.692008 0.159 Uiso 0.6 1 d R U P C 1
H8B2 H 0.416689 1.080726 0.777888 0.159 Uiso 0.6 1 d R U P C 1
H8B3 H 0.413787 0.990883 0.734258 0.159 Uiso 0.6 1 d R U P C 1
C9B C 0.6152(13) 0.9197(11) 0.7586(9) 0.094(6) Uani 0.6 1 d D U P C 1
H9B1 H 0.560455 0.933153 0.806887 0.140 Uiso 0.6 1 d R U P C 1
H9B2 H 0.687542 0.913800 0.766467 0.140 Uiso 0.6 1 d R U P C 1
H9B3 H 0.624264 0.858892 0.733734 0.140 Uiso 0.6 1 d R U P C 1
C10B C 0.6092(15) 1.0814(11) 0.7211(14) 0.073(6) Uani 0.6 1 d D U P C 1
H10G H 0.571785 1.112496 0.771876 0.109 Uiso 0.6 1 d R U P C 1
H10H H 0.592674 1.130535 0.685130 0.109 Uiso 0.6 1 d R U P C 1
H10I H 0.690471 1.050498 0.715915 0.109 Uiso 0.6 1 d R U P C 1
C8D C 0.4506(12) 1.0878(13) 0.7129(14) 0.070(7) Uani 0.4 1 d D U P C 2
H8D1 H 0.433459 1.139439 0.751307 0.106 Uiso 0.4 1 d R U P C 2
H8D2 H 0.391588 1.062833 0.723456 0.106 Uiso 0.4 1 d R U P C 2
H8D3 H 0.454308 1.113786 0.663857 0.106 Uiso 0.4 1 d R U P C 2
C9D C 0.552(2) 0.9311(16) 0.7629(14) 0.098(8) Uani 0.4 1 d D U P C 2
H9D1 H 0.577272 0.938250 0.807609 0.148 Uiso 0.4 1 d R U P C 2
H9D2 H 0.592737 0.863837 0.740676 0.148 Uiso 0.4 1 d R U P C 2
H9D3 H 0.471600 0.947206 0.776554 0.148 Uiso 0.4 1 d R U P C 2
C10D C 0.641(2) 1.0502(17) 0.732(2) 0.079(9) Uani 0.4 1 d D U P C 2
H10J H 0.721187 1.011340 0.711742 0.119 Uiso 0.4 1 d R U P C 2
H10K H 0.623183 1.053581 0.786438 0.119 Uiso 0.4 1 d R U P C 2
H10L H 0.621453 1.115907 0.715441 0.119 Uiso 0.4 1 d R U P C 2
C11B C 0.5201(6) 0.9366(6) 0.4550(5) 0.041(2) Uani 1 1 d . . . . .
C12B C 0.5331(8) 0.8356(7) 0.4283(6) 0.058(2) Uani 1 1 d . . . . .
H12D H 0.522664 0.801068 0.472955 0.087 Uiso 1 1 d R U . . .
H12E H 0.608206 0.799759 0.396092 0.087 Uiso 1 1 d R U . . .
H12F H 0.476407 0.840731 0.401135 0.087 Uiso 1 1 d R U . . .
C13B C 0.4007(7) 0.9928(7) 0.4926(5) 0.061(3) Uani 1 1 d . U . . .
H13D H 0.390551 1.060290 0.501426 0.092 Uiso 1 1 d R U . . .
H13E H 0.385001 0.966156 0.540561 0.092 Uiso 1 1 d R U . . .
H13F H 0.349000 0.990551 0.463349 0.092 Uiso 1 1 d R U . . .
C14B C 0.5526(8) 0.9834(8) 0.3827(6) 0.077(3) Uani 1 1 d . U . . .
H14D H 0.623902 0.936562 0.351891 0.115 Uiso 1 1 d R U . . .
H14E H 0.561578 1.042222 0.395976 0.115 Uiso 1 1 d R U . . .
H14F H 0.494610 1.000125 0.354556 0.115 Uiso 1 1 d R U . . .
C15B C 0.9773(5) 0.8466(4) 0.4470(4) 0.0221(15) Uani 1 1 d . U . . .
C16B C 0.9160(6) 0.8251(5) 0.5093(4) 0.0273(16) Uani 1 1 d . . . . .
C17B C 0.9697(6) 0.7718(5) 0.5611(4) 0.0296(16) Uani 1 1 d . . . . .
H17B H 0.929015 0.749629 0.601021 0.036 Uiso 1 1 calc R U . . .
C18B C 1.0828(7) 0.7503(5) 0.5556(4) 0.0348(18) Uani 1 1 d . . . . .
C19B C 1.1385(6) 0.7834(5) 0.4939(4) 0.0271(15) Uani 1 1 d . . . . .
H19B H 1.215380 0.769527 0.489927 0.033 Uiso 1 1 calc R U . . .
C20B C 1.0923(5) 0.8334(5) 0.4394(4) 0.0241(15) Uani 1 1 d . . . . .
C21B C 1.1427(6) 0.6923(5) 0.6119(4) 0.0402(19) Uani 1 1 d D . . . .
C22B C 1.0691(10) 0.6515(10) 0.6658(7) 0.075(4) Uani 0.65 1 d D U P D 1
H22G H 1.016927 0.635894 0.644206 0.113 Uiso 0.65 1 d R U P D 1
H22H H 1.026784 0.707232 0.703122 0.113 Uiso 0.65 1 d R U P D 1
H22I H 1.112130 0.595328 0.689702 0.113 Uiso 0.65 1 d R U P D 1
C23B C 1.2484(9) 0.6020(8) 0.5689(7) 0.071(4) Uani 0.65 1 d D U P D 1
H23G H 1.299124 0.617375 0.528300 0.106 Uiso 0.65 1 d R U P D 1
H23H H 1.213231 0.565625 0.548153 0.106 Uiso 0.65 1 d R U P D 1
H23I H 1.291205 0.562698 0.603003 0.106 Uiso 0.65 1 d R U P D 1
C24B C 1.1790(13) 0.7555(9) 0.6516(8) 0.087(4) Uani 0.65 1 d D U P D 1
H24G H 1.122726 0.821617 0.668150 0.130 Uiso 0.65 1 d R U P D 1
H24H H 1.241387 0.758084 0.612778 0.130 Uiso 0.65 1 d R U P D 1
H24I H 1.207165 0.724530 0.694011 0.130 Uiso 0.65 1 d R U P D 1
C22D C 1.0609(14) 0.7349(15) 0.6906(8) 0.068(5) Uani 0.35 1 d D U P D 2
H22J H 1.069865 0.681429 0.722874 0.102 Uiso 0.35 1 d R U P D 2
H22K H 0.984316 0.761769 0.683556 0.102 Uiso 0.35 1 d R U P D 2
H22L H 1.074746 0.785753 0.713782 0.102 Uiso 0.35 1 d R U P D 2
C23D C 1.1674(19) 0.5859(9) 0.6018(13) 0.076(5) Uani 0.35 1 d D U P D 2
H23J H 1.246023 0.548037 0.602387 0.114 Uiso 0.35 1 d R U P D 2
H23K H 1.156235 0.575063 0.552623 0.114 Uiso 0.35 1 d R U P D 2
H23L H 1.118626 0.565489 0.640084 0.114 Uiso 0.35 1 d R U P D 2
C24D C 1.2508(12) 0.7073(15) 0.6126(10) 0.059(5) Uani 0.35 1 d D U P D 2
H24J H 1.239800 0.773893 0.601337 0.088 Uiso 0.35 1 d R U P D 2
H24K H 1.315002 0.661391 0.575402 0.088 Uiso 0.35 1 d R U P D 2
H24L H 1.265186 0.696760 0.662396 0.088 Uiso 0.35 1 d R U P D 2
C25B C 1.1549(6) 0.8833(5) 0.3859(4) 0.0263(15) Uani 1 1 d . . . . .
C26B C 1.1033(6) 0.9317(5) 0.3222(4) 0.0298(15) Uani 1 1 d . . . . .
H26D H 1.027198 0.980515 0.342978 0.045 Uiso 1 1 d R U . . .
H26E H 1.100238 0.882210 0.289902 0.045 Uiso 1 1 d R U . . .
H26F H 1.149308 0.963101 0.293051 0.045 Uiso 1 1 d R U . . .
C27B C 1.1611(8) 0.9627(6) 0.4330(5) 0.049(2) Uani 1 1 d . . . . .
H27D H 1.200423 0.931860 0.471256 0.073 Uiso 1 1 d R U . . .
H27E H 1.085491 1.010040 0.457090 0.073 Uiso 1 1 d R U . . .
H27F H 1.202752 0.995954 0.401489 0.073 Uiso 1 1 d R U . . .
C28B C 1.2750(6) 0.8103(6) 0.3483(4) 0.0405(18) Uani 1 1 d . . . . .
H28D H 1.271273 0.757669 0.319879 0.061 Uiso 1 1 d R U . . .
H28E H 1.315524 0.783415 0.386889 0.061 Uiso 1 1 d R U . . .
H28F H 1.314537 0.843338 0.314580 0.061 Uiso 1 1 d R U . . .
C29B C 0.9337(5) 0.8278(4) 0.1714(3) 0.0190(13) Uani 1 1 d . . . . .
C30B C 0.8912(5) 0.9062(4) 0.2246(3) 0.0181(13) Uani 1 1 d . . . . .
C31B C 0.9082(5) 0.9914(4) 0.2077(4) 0.0225(14) Uani 1 1 d . . . . .
H31B H 0.881916 1.043595 0.245045 0.027 Uiso 1 1 calc R U . . .
C32B C 0.9625(6) 0.9985(5) 0.1374(4) 0.0314(17) Uani 1 1 d . . . . .
H32B H 0.970439 1.057256 0.124830 0.038 Uiso 1 1 calc R U . . .
C33B C 1.0075(6) 0.9182(5) 0.0828(4) 0.0311(16) Uani 1 1 d . . . . .
H33B H 1.047618 0.922612 0.034227 0.037 Uiso 1 1 calc R U . . .
C34B C 0.9934(5) 0.8353(5) 0.0999(4) 0.0262(15) Uani 1 1 d . . . . .
H34B H 1.024058 0.781787 0.063208 0.031 Uiso 1 1 calc R U . . .
C35B C 0.9770(6) 0.6367(4) 0.1139(4) 0.0230(14) Uani 1 1 d . U . . .
C36B C 0.9164(6) 0.6207(5) 0.0701(4) 0.0328(16) Uani 1 1 d . U . . .
H36B H 0.836732 0.650350 0.084143 0.039 Uiso 1 1 calc R U . . .
C37B C 0.9727(6) 0.5593(5) 0.0029(4) 0.0349(17) Uani 1 1 d . U . . .
H37B H 0.930395 0.546990 -0.027615 0.042 Uiso 1 1 calc R U . . .
C38B C 1.0850(7) 0.5185(6) -0.0177(4) 0.0422(18) Uani 1 1 d . U . . .
H38B H 1.122281 0.478349 -0.063145 0.051 Uiso 1 1 calc R U . . .
C39B C 1.1475(7) 0.5352(5) 0.0277(4) 0.0394(17) Uani 1 1 d . U . . .
H39B H 1.227188 0.507953 0.012548 0.047 Uiso 1 1 calc R U . . .
C40B C 1.0920(6) 0.5922(5) 0.0956(4) 0.0309(15) Uani 1 1 d . U . . .
H40B H 1.133584 0.599978 0.128633 0.037 Uiso 1 1 calc R U . . .
C41B C 0.7610(5) 0.7594(4) 0.2014(4) 0.0220(14) Uani 1 1 d . . . . .
C42B C 0.7024(6) 0.8456(5) 0.1724(4) 0.0277(15) Uani 1 1 d . . . . .
H42B H 0.741227 0.884443 0.151247 0.033 Uiso 1 1 calc R U . . .
C43B C 0.5889(6) 0.8769(5) 0.1732(4) 0.0350(17) Uani 1 1 d . . . . .
H43B H 0.550422 0.936195 0.153871 0.042 Uiso 1 1 calc R U . . .
C44B C 0.5329(6) 0.8168(6) 0.2041(4) 0.0341(17) Uani 1 1 d . . . . .
H44B H 0.456111 0.835475 0.204425 0.041 Uiso 1 1 calc R U . . .
C45B C 0.5880(6) 0.7331(6) 0.2331(4) 0.0356(18) Uani 1 1 d . . . . .
H45B H 0.548141 0.695325 0.254819 0.043 Uiso 1 1 calc R U . . .
C46B C 0.7032(6) 0.7008(5) 0.2319(4) 0.0318(16) Uani 1 1 d . . . . .
H46B H 0.741008 0.641118 0.251142 0.038 Uiso 1 1 calc R U . . .
C47B C 1.0836(4) 0.4592(3) 0.3289(3) 0.0234(10) Uani 1 1 d . . . . .
H47B H 1.009342 0.465310 0.360639 0.028 Uiso 1 1 calc R U . . .
C48B C 1.1556(5) 0.3518(4) 0.3066(4) 0.0228(13) Uani 1 1 d . . . . .
C49B C 1.2584(6) 0.3192(5) 0.2570(4) 0.0331(16) Uani 1 1 d . . . . .
H49B H 1.287436 0.364005 0.234362 0.040 Uiso 1 1 calc R U . . .
C50B C 1.3195(6) 0.2204(6) 0.2402(4) 0.047(2) Uani 1 1 d . . . . .
H50B H 1.391024 0.196780 0.205852 0.057 Uiso 1 1 calc R U . . .
C51B C 1.2758(8) 0.1553(5) 0.2740(5) 0.056(3) Uani 1 1 d . . . . .
C52B C 1.1760(7) 0.1860(5) 0.3228(5) 0.050(2) Uani 1 1 d . . . . .
H52B H 1.147141 0.140940 0.344938 0.061 Uiso 1 1 calc R U . . .
C53B C 1.1150(7) 0.2853(5) 0.3406(4) 0.0397(17) Uani 1 1 d . . . . .
H53B H 1.044866 0.308179 0.376420 0.048 Uiso 1 1 calc R U . . .
C54B C 1.1348(5) 0.5083(4) 0.3743(3) 0.0298(13) Uani 1 1 d . . . . .
H54B H 1.205887 0.507937 0.341612 0.036 Uiso 1 1 calc R U . . .
C55B C 1.1626(6) 0.4505(4) 0.4404(4) 0.0263(15) Uani 1 1 d . . . . .
C56B C 1.2744(7) 0.3975(6) 0.4404(5) 0.057(2) Uani 1 1 d . . . . .
H56B H 1.330851 0.401560 0.400178 0.069 Uiso 1 1 calc R U . . .
C57B C 1.3070(9) 0.3395(6) 0.4959(6) 0.075(3) Uani 1 1 d . . . . .
H57B H 1.383845 0.302427 0.494369 0.091 Uiso 1 1 calc R U . . .
C58B C 1.2226(11) 0.3378(6) 0.5536(6) 0.071(3) Uani 1 1 d . . . . .
C59B C 1.1129(9) 0.3897(6) 0.5581(4) 0.071(2) Uani 1 1 d . . . . .
H59B H 1.056573 0.387697 0.599394 0.085 Uiso 1 1 calc R U . . .
C60B C 1.0845(7) 0.4482(5) 0.4979(4) 0.0497(19) Uani 1 1 d . . . . .
H60B H 1.007783 0.486088 0.499526 0.060 Uiso 1 1 calc R U . . .
Cl3A Cl 0.8025(7) 0.4694(5) 0.7479(4) 0.102(2) Uani 0.53 1 d D U P E 1
Cl4A Cl 1.0086(8) 0.4595(9) 0.7801(7) 0.118(3) Uani 0.53 1 d D U P E 1
C61A C 0.8994(13) 0.4216(14) 0.8023(10) 0.057(5) Uani 0.53 1 d D U P E 1
H61A H 0.860137 0.441418 0.855595 0.069 Uiso 0.53 1 calc R U P E 1
H61B H 0.930579 0.349757 0.795415 0.069 Uiso 0.53 1 calc R U P E 1
Cl3B Cl 0.7285(5) 0.5087(5) 0.7911(3) 0.0836(16) Uani 0.47 1 d D U P F 2
Cl4B Cl 0.9584(8) 0.4903(9) 0.7713(9) 0.122(3) Uani 0.47 1 d D U P F 2
C61B C 0.8569(10) 0.4488(14) 0.8115(12) 0.064(5) Uani 0.47 1 d D U P F 2
H61C H 0.884942 0.379009 0.794995 0.077 Uiso 0.47 1 calc R U P F 2
H61D H 0.846097 0.454261 0.866335 0.077 Uiso 0.47 1 calc R U P F 2
Cl5A Cl 0.7971(6) 0.6292(6) 0.6099(5) 0.094(2) Uani 0.6 1 d D U P G 1
Cl6A Cl 0.5641(8) 0.6721(8) 0.6179(5) 0.139(3) Uani 0.6 1 d D U P G 1
C62A C 0.6817(15) 0.692(2) 0.5750(16) 0.067(4) Uani 0.6 1 d D U P G 1
H62A H 0.700939 0.672988 0.520822 0.080 Uiso 0.6 1 calc R U P G 1
H62B H 0.663781 0.762482 0.581086 0.080 Uiso 0.6 1 calc R U P G 1
Cl5B Cl 0.7472(10) 0.6499(11) 0.6349(7) 0.115(4) Uani 0.4 1 d D U P H 2
Cl6B Cl 0.5546(11) 0.6540(10) 0.5888(6) 0.092(3) Uani 0.4 1 d D U P H 2
C62B C 0.665(3) 0.689(4) 0.572(2) 0.072(6) Uani 0.4 1 d D U P H 2
H62C H 0.635238 0.760415 0.573605 0.087 Uiso 0.4 1 calc R U P H 2
H62D H 0.712171 0.662366 0.521100 0.087 Uiso 0.4 1 calc R U P H 2
Cl7 Cl 0.7559(4) 0.9231(3) 0.9756(3) 0.1800(18) Uani 1 1 d D U . . .
Cl8 Cl 0.9470(5) 0.9302(4) 0.8695(3) 0.191(2) Uani 1 1 d D U . . .
C63 C 0.8263(8) 0.9901(7) 0.9293(6) 0.111(4) Uani 1 1 d D U . . .
H63A H 0.776066 1.037835 0.902240 0.133 Uiso 1 1 calc R U . . .
H63B H 0.839553 1.027254 0.967215 0.133 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A N1A 2.164(5) . ?
Ru1A N2A 2.181(6) . ?
Ru1A P1A 2.1868(17) . ?
Ru1A P2A 2.2905(18) . ?
Ru1A Cl2A 2.4059(17) . ?
Ru1A Cl1A 2.4091(17) . ?
P1A O3A 1.599(5) . ?
P1A O2A 1.622(5) . ?
P1A O1A 1.638(5) . ?
P2A C41A 1.797(7) . ?
P2A C29A 1.814(7) . ?
P2A C35A 1.851(7) . ?
F1A C51A 1.374(7) . ?
F2A C58A 1.392(9) . ?
O1A C30A 1.388(8) . ?
O2A C1A 1.372(8) . ?
O3A C15A 1.377(8) . ?
N1A C47A 1.500(7) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N2A C54A 1.499(7) . ?
N2A H2A1 0.9100 . ?
N2A H2A2 0.9100 . ?
C1A C6A 1.358(10) . ?
C1A C2A 1.420(9) . ?
C2A C3A 1.406(10) . ?
C2A C16A 1.481(10) . ?
C3A C4A 1.397(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.363(10) . ?
C4A C7A 1.565(10) . ?
C5A C6A 1.452(10) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.567(9) . ?
C7A C9A 1.521(9) . ?
C7A C8C 1.521(11) . ?
C7A C10A 1.533(9) . ?
C7A C8A 1.534(9) . ?
C7A C9C 1.539(10) . ?
C7A C10C 1.545(11) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C10C H10D 0.9800 . ?
C10C H10E 0.9800 . ?
C10C H10F 0.9800 . ?
C11A C13A 1.527(9) . ?
C11A C12A 1.540(10) . ?
C11A C14A 1.541(10) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C20A 1.403(10) . ?
C15A C16A 1.428(10) . ?
C16A C17A 1.412(10) . ?
C17A C18A 1.373(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.438(12) . ?
C18A C21A 1.497(10) . ?
C19A C20A 1.369(10) . ?
C19A H19A 0.9500 . ?
C20A C25A 1.544(11) . ?
C21A C22A 1.512(9) . ?
C21A C23A 1.510(10) . ?
C21A C24C 1.522(10) . ?
C21A C23C 1.524(10) . ?
C21A C24A 1.565(10) . ?
C21A C22C 1.582(11) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22C H22D 0.9800 . ?
C22C H22E 0.9800 . ?
C22C H22F 0.9800 . ?
C23C H23D 0.9800 . ?
C23C H23E 0.9800 . ?
C23C H23F 0.9800 . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
C25A C26A 1.507(12) . ?
C25A C27A 1.516(12) . ?
C25A C28A 1.600(11) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9799 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C34A 1.371(9) . ?
C29A C30A 1.406(9) . ?
C30A C31A 1.356(9) . ?
C31A C32A 1.432(10) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.338(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.420(9) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C40A 1.353(10) . ?
C35A C36A 1.412(10) . ?
C36A C37A 1.369(11) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.348(11) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.397(11) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.367(10) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.428(9) . ?
C41A C46A 1.435(9) . ?
C42A C43A 1.355(10) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.434(11) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.366(11) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.359(10) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.514(8) . ?
C47A C54A 1.508(8) . ?
C47A H47A 1.0000 . ?
C48A C49A 1.371(10) . ?
C48A C53A 1.394(9) . ?
C49A C50A 1.392(9) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.361(10) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.390(10) . ?
C52A C53A 1.369(9) . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.533(9) . ?
C54A H54A 1.0000 . ?
C55A C56A 1.358(11) . ?
C55A C60A 1.437(10) . ?
C56A C57A 1.348(10) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.349(13) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.341(15) . ?
C59A C60A 1.401(13) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
Ru1B N2B 2.185(6) . ?
Ru1B N1B 2.194(5) . ?
Ru1B P1B 2.1901(16) . ?
Ru1B P2B 2.2733(18) . ?
Ru1B Cl1B 2.4054(17) . ?
Ru1B Cl2B 2.4076(17) . ?
P1B O2B 1.591(5) . ?
P1B O1B 1.621(4) . ?
P1B O3B 1.648(5) . ?
P2B C41B 1.815(7) . ?
P2B C29B 1.833(6) . ?
P2B C35B 1.858(7) . ?
F1B C51B 1.351(8) . ?
F2B C58B 1.374(9) . ?
O1B C30B 1.388(7) . ?
O2B C1B 1.395(8) . ?
O3B C15B 1.412(8) . ?
N1B C47B 1.490(7) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N2B C54B 1.479(8) . ?
N2B H2B1 0.9100 . ?
N2B H2B2 0.9100 . ?
C1B C2B 1.380(10) . ?
C1B C6B 1.413(10) . ?
C2B C3B 1.379(10) . ?
C2B C16B 1.521(10) . ?
C3B C4B 1.411(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.332(12) . ?
C4B C7B 1.557(11) . ?
C5B C6B 1.427(11) . ?
C5B H5B 0.9500 . ?
C6B C11B 1.525(11) . ?
C7B C9D 1.499(11) . ?
C7B C10B 1.508(11) . ?
C7B C10D 1.516(12) . ?
C7B C8B 1.530(10) . ?
C7B C9B 1.539(11) . ?
C7B C8D 1.592(11) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9801 . ?
C8B H8B3 0.9799 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C11B C13B 1.479(11) . ?
C11B C12B 1.533(12) . ?
C11B C14B 1.555(12) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9799 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.366(9) . ?
C15B C20B 1.442(9) . ?
C16B C17B 1.384(10) . ?
C17B C18B 1.394(11) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.410(10) . ?
C18B C21B 1.512(11) . ?
C19B C20B 1.362(10) . ?
C19B H19B 0.9500 . ?
C20B C25B 1.528(9) . ?
C21B C24B 1.491(9) . ?
C21B C23D 1.504(11) . ?
C21B C22B 1.532(9) . ?
C21B C24D 1.550(11) . ?
C21B C22D 1.569(11) . ?
C21B C23B 1.571(9) . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25B C27B 1.526(10) . ?
C25B C26B 1.530(10) . ?
C25B C28B 1.544(9) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.388(8) . ?
C29B C34B 1.406(9) . ?
C30B C31B 1.406(8) . ?
C31B C32B 1.359(9) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.421(10) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.355(9) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.353(10) . ?
C35B C40B 1.372(10) . ?
C36B C37B 1.418(10) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.339(11) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.398(11) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.400(10) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.398(9) . ?
C41B C46B 1.420(9) . ?
C42B C43B 1.395(9) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.422(10) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.358(11) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.414(10) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.522(7) . ?
C47B C54B 1.548(7) . ?
C47B H47B 1.0000 . ?
C48B C49B 1.367(9) . ?
C48B C53B 1.393(9) . ?
C49B C50B 1.382(11) . ?
C49B H49B 0.9500 . ?
C50B C51B 1.398(12) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.334(12) . ?
C52B C53B 1.390(10) . ?
C52B H52B 0.9500 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.519(8) . ?
C54B H54B 1.0000 . ?
C55B C60B 1.318(10) . ?
C55B C56B 1.389(11) . ?
C56B C57B 1.371(11) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.371(14) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.345(14) . ?
C59B C60B 1.434(9) . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
Cl3A C61A 1.745(11) . ?
Cl4A C61A 1.733(11) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
Cl3B C61B 1.723(12) . ?
Cl4B C61B 1.724(12) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
Cl5A C62A 1.726(12) . ?
Cl6A C62A 1.728(11) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
Cl5B C62B 1.722(13) . ?
Cl6B C62B 1.713(13) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
Cl7 C63 1.728(9) . ?
Cl8 C63 1.642(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ru1A N2A 78.3(2) . . ?
N1A Ru1A P1A 175.47(17) . . ?
N2A Ru1A P1A 100.12(15) . . ?
N1A Ru1A P2A 96.22(15) . . ?
N2A Ru1A P2A 173.18(17) . . ?
P1A Ru1A P2A 85.60(6) . . ?
N1A Ru1A Cl2A 87.43(16) . . ?
N2A Ru1A Cl2A 83.91(16) . . ?
P1A Ru1A Cl2A 96.67(6) . . ?
P2A Ru1A Cl2A 91.79(6) . . ?
N1A Ru1A Cl1A 81.99(16) . . ?
N2A Ru1A Cl1A 84.75(16) . . ?
P1A Ru1A Cl1A 93.64(7) . . ?
P2A Ru1A Cl1A 98.67(6) . . ?
Cl2A Ru1A Cl1A 165.85(6) . . ?
O3A P1A O2A 101.9(3) . . ?
O3A P1A O1A 97.8(3) . . ?
O2A P1A O1A 94.3(2) . . ?
O3A P1A Ru1A 113.7(2) . . ?
O2A P1A Ru1A 125.39(18) . . ?
O1A P1A Ru1A 118.84(18) . . ?
C41A P2A C29A 102.4(3) . . ?
C41A P2A C35A 103.3(3) . . ?
C29A P2A C35A 101.0(3) . . ?
C41A P2A Ru1A 117.0(2) . . ?
C29A P2A Ru1A 109.2(2) . . ?
C35A P2A Ru1A 121.3(2) . . ?
C30A O1A P1A 120.0(4) . . ?
C1A O2A P1A 118.9(4) . . ?
C15A O3A P1A 131.2(5) . . ?
C47A N1A Ru1A 112.8(4) . . ?
C47A N1A H1A1 109.0 . . ?
Ru1A N1A H1A1 109.0 . . ?
C47A N1A H1A2 109.0 . . ?
Ru1A N1A H1A2 109.0 . . ?
H1A1 N1A H1A2 107.8 . . ?
C54A N2A Ru1A 109.6(4) . . ?
C54A N2A H2A1 109.7 . . ?
Ru1A N2A H2A1 109.7 . . ?
C54A N2A H2A2 109.7 . . ?
Ru1A N2A H2A2 109.7 . . ?
H2A1 N2A H2A2 108.2 . . ?
C6A C1A O2A 121.7(6) . . ?
C6A C1A C2A 122.5(7) . . ?
O2A C1A C2A 115.6(6) . . ?
C3A C2A C1A 116.6(6) . . ?
C3A C2A C16A 120.6(6) . . ?
C1A C2A C16A 121.3(6) . . ?
C4A C3A C2A 122.4(7) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C5A C4A C3A 118.0(7) . . ?
C5A C4A C7A 121.3(7) . . ?
C3A C4A C7A 120.1(7) . . ?
C4A C5A C6A 121.8(7) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A H5A 119.1 . . ?
C1A C6A C5A 117.1(6) . . ?
C1A C6A C11A 125.8(6) . . ?
C5A C6A C11A 116.4(6) . . ?
C9A C7A C10A 110.0(7) . . ?
C9A C7A C8A 109.6(6) . . ?
C10A C7A C8A 108.7(6) . . ?
C8C C7A C9C 109.4(8) . . ?
C8C C7A C10C 109.1(8) . . ?
C9C C7A C10C 107.3(8) . . ?
C9A C7A C4A 111.0(7) . . ?
C8C C7A C4A 114.1(10) . . ?
C10A C7A C4A 109.5(6) . . ?
C8A C7A C4A 108.1(6) . . ?
C9C C7A C4A 105.5(8) . . ?
C10C C7A C4A 111.1(10) . . ?
C7A C8A H8A1 108.0 . . ?
C7A C8A H8A2 112.3 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 108.1 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.8 . . ?
C7A C9A H9A2 111.3 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 107.3 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10A 109.1 . . ?
C7A C10A H10B 108.6 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 110.7 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7A C8C H8C1 112.2 . . ?
C7A C8C H8C2 121.9 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7A C8C H8C3 92.6 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C7A C9C H9C1 93.2 . . ?
C7A C9C H9C2 113.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C7A C9C H9C3 120.2 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C7A C10C H10D 103.8 . . ?
C7A C10C H10E 128.3 . . ?
H10D C10C H10E 109.5 . . ?
C7A C10C H10F 94.7 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C13A C11A C12A 107.8(6) . . ?
C13A C11A C14A 108.5(6) . . ?
C12A C11A C14A 107.6(5) . . ?
C13A C11A C6A 112.8(6) . . ?
C12A C11A C6A 114.5(5) . . ?
C14A C11A C6A 105.5(6) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.9 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.0 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.9 . . ?
C11A C13A H13B 109.4 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.1 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 110.4 . . ?
C11A C14A H14B 109.7 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 108.3 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O3A C15A C20A 118.2(7) . . ?
O3A C15A C16A 119.9(6) . . ?
C20A C15A C16A 121.7(6) . . ?
C17A C16A C15A 116.6(7) . . ?
C17A C16A C2A 116.4(7) . . ?
C15A C16A C2A 126.9(6) . . ?
C18A C17A C16A 124.4(8) . . ?
C18A C17A H17A 117.8 . . ?
C16A C17A H17A 117.8 . . ?
C17A C18A C19A 115.4(7) . . ?
C17A C18A C21A 123.2(8) . . ?
C19A C18A C21A 121.3(7) . . ?
C20A C19A C18A 124.2(7) . . ?
C20A C19A H19A 117.9 . . ?
C18A C19A H19A 117.9 . . ?
C19A C20A C15A 117.7(7) . . ?
C19A C20A C25A 121.7(7) . . ?
C15A C20A C25A 120.5(6) . . ?
C18A C21A C22A 109.3(7) . . ?
C18A C21A C23A 107.9(8) . . ?
C22A C21A C23A 111.7(7) . . ?
C18A C21A C24C 109.6(9) . . ?
C18A C21A C23C 113.0(8) . . ?
C24C C21A C23C 110.3(8) . . ?
C18A C21A C24A 111.0(8) . . ?
C22A C21A C24A 108.4(7) . . ?
C23A C21A C24A 108.5(7) . . ?
C18A C21A C22C 111.1(8) . . ?
C24C C21A C22C 106.6(8) . . ?
C23C C21A C22C 106.1(8) . . ?
C21A C22A H22A 110.5 . . ?
C21A C22A H22B 108.8 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.2 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 110.6 . . ?
C21A C23A H23B 107.6 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 110.2 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 110.9 . . ?
C21A C24A H24B 109.0 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 108.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C22C H22D 109.0 . . ?
C21A C22C H22E 110.8 . . ?
H22D C22C H22E 109.5 . . ?
C21A C22C H22F 108.6 . . ?
H22D C22C H22F 109.5 . . ?
H22E C22C H22F 109.5 . . ?
C21A C23C H23D 106.3 . . ?
C21A C23C H23E 112.3 . . ?
H23D C23C H23E 109.5 . . ?
C21A C23C H23F 109.8 . . ?
H23D C23C H23F 109.5 . . ?
H23E C23C H23F 109.5 . . ?
C21A C24C H24D 108.3 . . ?
C21A C24C H24E 109.7 . . ?
H24D C24C H24E 109.5 . . ?
C21A C24C H24F 110.4 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C26A C25A C27A 112.3(7) . . ?
C26A C25A C20A 111.3(7) . . ?
C27A C25A C20A 111.9(7) . . ?
C26A C25A C28A 107.8(7) . . ?
C27A C25A C28A 105.0(8) . . ?
C20A C25A C28A 108.3(7) . . ?
C25A C26A H26A 109.1 . . ?
C25A C26A H26B 109.4 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.9 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 110.7 . . ?
C25A C27A H27B 109.4 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 108.3 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 105.8 . . ?
C25A C28A H28B 111.4 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 111.2 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C34A C29A C30A 117.0(6) . . ?
C34A C29A P2A 125.8(5) . . ?
C30A C29A P2A 117.1(5) . . ?
C31A C30A O1A 117.2(6) . . ?
C31A C30A C29A 123.0(7) . . ?
O1A C30A C29A 119.5(6) . . ?
C30A C31A C32A 118.6(6) . . ?
C30A C31A H31A 120.7 . . ?
C32A C31A H31A 120.7 . . ?
C33A C32A C31A 119.7(6) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C32A C33A C34A 120.5(6) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 121.2(7) . . ?
C29A C34A H34A 119.4 . . ?
C33A C34A H34A 119.4 . . ?
C40A C35A C36A 118.1(7) . . ?
C40A C35A P2A 121.7(5) . . ?
C36A C35A P2A 120.2(5) . . ?
C37A C36A C35A 119.1(7) . . ?
C37A C36A H36A 120.4 . . ?
C35A C36A H36A 120.4 . . ?
C38A C37A C36A 122.2(8) . . ?
C38A C37A H37A 118.9 . . ?
C36A C37A H37A 118.9 . . ?
C37A C38A C39A 118.8(7) . . ?
C37A C38A H38A 120.6 . . ?
C39A C38A H38A 120.6 . . ?
C40A C39A C38A 119.3(7) . . ?
C40A C39A H39A 120.4 . . ?
C38A C39A H39A 120.4 . . ?
C35A C40A C39A 122.5(7) . . ?
C35A C40A H40A 118.8 . . ?
C39A C40A H40A 118.8 . . ?
C42A C41A C46A 116.4(6) . . ?
C42A C41A P2A 123.2(5) . . ?
C46A C41A P2A 120.2(6) . . ?
C43A C42A C41A 122.1(7) . . ?
C43A C42A H42A 119.0 . . ?
C41A C42A H42A 119.0 . . ?
C42A C43A C44A 119.2(8) . . ?
C42A C43A H43A 120.4 . . ?
C44A C43A H43A 120.4 . . ?
C45A C44A C43A 119.7(7) . . ?
C45A C44A H44A 120.1 . . ?
C43A C44A H44A 120.1 . . ?
C46A C45A C44A 121.4(7) . . ?
C46A C45A H45A 119.3 . . ?
C44A C45A H45A 119.3 . . ?
C45A C46A C41A 121.1(7) . . ?
C45A C46A H46A 119.4 . . ?
C41A C46A H46A 119.4 . . ?
N1A C47A C48A 113.5(5) . . ?
N1A C47A C54A 106.8(5) . . ?
C48A C47A C54A 111.7(5) . . ?
N1A C47A H47A 108.2 . . ?
C48A C47A H47A 108.2 . . ?
C54A C47A H47A 108.2 . . ?
C49A C48A C53A 118.1(6) . . ?
C49A C48A C47A 119.8(6) . . ?
C53A C48A C47A 122.0(6) . . ?
C48A C49A C50A 121.5(7) . . ?
C48A C49A H49A 119.2 . . ?
C50A C49A H49A 119.2 . . ?
C51A C50A C49A 117.7(7) . . ?
C51A C50A H50A 121.1 . . ?
C49A C50A H50A 121.1 . . ?
C50A C51A F1A 118.6(6) . . ?
C50A C51A C52A 123.3(6) . . ?
F1A C51A C52A 118.1(6) . . ?
C53A C52A C51A 116.8(6) . . ?
C53A C52A H52A 121.6 . . ?
C51A C52A H52A 121.6 . . ?
C52A C53A C48A 122.4(6) . . ?
C52A C53A H53A 118.8 . . ?
C48A C53A H53A 118.8 . . ?
N2A C54A C47A 109.1(5) . . ?
N2A C54A C55A 114.1(5) . . ?
C47A C54A C55A 112.1(5) . . ?
N2A C54A H54A 107.1 . . ?
C47A C54A H54A 107.1 . . ?
C55A C54A H54A 107.1 . . ?
C56A C55A C60A 118.3(7) . . ?
C56A C55A C54A 124.3(7) . . ?
C60A C55A C54A 117.1(7) . . ?
C57A C56A C55A 123.3(8) . . ?
C57A C56A H56A 118.3 . . ?
C55A C56A H56A 118.3 . . ?
C58A C57A C56A 117.3(8) . . ?
C58A C57A H57A 121.4 . . ?
C56A C57A H57A 121.4 . . ?
C57A C58A C59A 124.4(8) . . ?
C57A C58A F2A 119.4(10) . . ?
C59A C58A F2A 116.1(9) . . ?
C58A C59A C60A 118.9(9) . . ?
C58A C59A H59A 120.5 . . ?
C60A C59A H59A 120.5 . . ?
C59A C60A C55A 117.5(9) . . ?
C59A C60A H60A 121.3 . . ?
C55A C60A H60A 121.3 . . ?
N2B Ru1B N1B 78.4(2) . . ?
N2B Ru1B P1B 100.47(15) . . ?
N1B Ru1B P1B 176.81(17) . . ?
N2B Ru1B P2B 173.03(16) . . ?
N1B Ru1B P2B 95.66(15) . . ?
P1B Ru1B P2B 85.63(6) . . ?
N2B Ru1B Cl1B 84.03(17) . . ?
N1B Ru1B Cl1B 85.73(16) . . ?
P1B Ru1B Cl1B 97.16(6) . . ?
P2B Ru1B Cl1B 91.92(6) . . ?
N2B Ru1B Cl2B 83.98(17) . . ?
N1B Ru1B Cl2B 84.47(16) . . ?
P1B Ru1B Cl2B 92.44(6) . . ?
P2B Ru1B Cl2B 99.22(6) . . ?
Cl1B Ru1B Cl2B 165.82(6) . . ?
O2B P1B O1B 97.0(2) . . ?
O2B P1B O3B 101.5(2) . . ?
O1B P1B O3B 93.5(2) . . ?
O2B P1B Ru1B 113.33(18) . . ?
O1B P1B Ru1B 119.38(18) . . ?
O3B P1B Ru1B 126.70(17) . . ?
C41B P2B C29B 101.3(3) . . ?
C41B P2B C35B 101.5(3) . . ?
C29B P2B C35B 101.8(3) . . ?
C41B P2B Ru1B 122.0(2) . . ?
C29B P2B Ru1B 109.6(2) . . ?
C35B P2B Ru1B 117.9(2) . . ?
C30B O1B P1B 120.9(4) . . ?
C1B O2B P1B 130.0(4) . . ?
C15B O3B P1B 114.7(4) . . ?
C47B N1B Ru1B 108.2(3) . . ?
C47B N1B H1B1 110.1 . . ?
Ru1B N1B H1B1 110.1 . . ?
C47B N1B H1B2 110.1 . . ?
Ru1B N1B H1B2 110.1 . . ?
H1B1 N1B H1B2 108.4 . . ?
C54B N2B Ru1B 111.7(4) . . ?
C54B N2B H2B1 109.3 . . ?
Ru1B N2B H2B1 109.3 . . ?
C54B N2B H2B2 109.3 . . ?
Ru1B N2B H2B2 109.3 . . ?
H2B1 N2B H2B2 107.9 . . ?
C2B C1B O2B 122.6(6) . . ?
C2B C1B C6B 123.1(7) . . ?
O2B C1B C6B 114.0(7) . . ?
C1B C2B C3B 118.3(7) . . ?
C1B C2B C16B 126.8(6) . . ?
C3B C2B C16B 114.8(6) . . ?
C2B C3B C4B 121.1(8) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C5B C4B C3B 119.2(7) . . ?
C5B C4B C7B 121.9(7) . . ?
C3B C4B C7B 118.8(8) . . ?
C4B C5B C6B 123.4(7) . . ?
C4B C5B H5B 118.3 . . ?
C6B C5B H5B 118.3 . . ?
C1B C6B C5B 114.9(7) . . ?
C1B C6B C11B 126.3(7) . . ?
C5B C6B C11B 118.7(7) . . ?
C9D C7B C10D 112.1(11) . . ?
C10B C7B C8B 110.7(9) . . ?
C10B C7B C9B 109.9(9) . . ?
C8B C7B C9B 108.9(8) . . ?
C9D C7B C4B 111.6(13) . . ?
C10B C7B C4B 110.3(11) . . ?
C10D C7B C4B 110.9(15) . . ?
C8B C7B C4B 111.7(10) . . ?
C9B C7B C4B 105.2(9) . . ?
C9D C7B C8D 107.8(9) . . ?
C10D C7B C8D 106.1(9) . . ?
C4B C7B C8D 108.0(11) . . ?
C7B C8B H8B1 109.9 . . ?
C7B C8B H8B2 106.0 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 112.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 108.6 . . ?
C7B C9B H9B2 111.3 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 108.4 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10G 108.2 . . ?
C7B C10B H10H 112.5 . . ?
H10G C10B H10H 109.5 . . ?
C7B C10B H10I 107.6 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
C7B C8D H8D1 110.7 . . ?
C7B C8D H8D2 110.6 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7B C8D H8D3 107.1 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7B C9D H9D1 109.5 . . ?
C7B C9D H9D2 112.3 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7B C9D H9D3 106.6 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C7B C10D H10J 111.6 . . ?
C7B C10D H10K 105.2 . . ?
H10J C10D H10K 109.5 . . ?
C7B C10D H10L 111.6 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C13B C11B C12B 108.0(7) . . ?
C13B C11B C6B 114.4(7) . . ?
C12B C11B C6B 109.7(7) . . ?
C13B C11B C14B 109.7(8) . . ?
C12B C11B C14B 105.2(8) . . ?
C6B C11B C14B 109.4(7) . . ?
C11B C12B H12D 107.1 . . ?
C11B C12B H12E 110.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 110.8 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 107.4 . . ?
C11B C13B H13E 107.8 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 113.2 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B H14D 108.4 . . ?
C11B C14B H14E 109.3 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 110.7 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B O3B 118.1(6) . . ?
C16B C15B C20B 122.5(6) . . ?
O3B C15B C20B 119.2(6) . . ?
C15B C16B C17B 119.6(7) . . ?
C15B C16B C2B 121.5(6) . . ?
C17B C16B C2B 118.4(6) . . ?
C16B C17B C18B 120.9(6) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
C17B C18B C19B 116.4(7) . . ?
C17B C18B C21B 121.5(6) . . ?
C19B C18B C21B 122.1(7) . . ?
C20B C19B C18B 126.1(7) . . ?
C20B C19B H19B 116.9 . . ?
C18B C19B H19B 116.9 . . ?
C19B C20B C15B 113.6(6) . . ?
C19B C20B C25B 119.8(6) . . ?
C15B C20B C25B 125.8(6) . . ?
C24B C21B C18B 108.3(8) . . ?
C23D C21B C18B 112.5(10) . . ?
C24B C21B C22B 112.2(7) . . ?
C18B C21B C22B 111.7(7) . . ?
C23D C21B C24D 110.8(8) . . ?
C18B C21B C24D 112.5(9) . . ?
C23D C21B C22D 108.8(8) . . ?
C18B C21B C22D 105.9(9) . . ?
C24D C21B C22D 105.8(8) . . ?
C24B C21B C23B 109.7(7) . . ?
C18B C21B C23B 108.6(7) . . ?
C22B C21B C23B 106.2(6) . . ?
C21B C22B H22G 114.5 . . ?
C21B C22B H22H 100.0 . . ?
H22G C22B H22H 109.5 . . ?
C21B C22B H22I 113.4 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C21B C23B H23G 115.0 . . ?
C21B C23B H23H 101.3 . . ?
H23G C23B H23H 109.5 . . ?
C21B C23B H23I 111.7 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C21B C24B H24G 115.7 . . ?
C21B C24B H24H 101.3 . . ?
H24G C24B H24H 109.5 . . ?
C21B C24B H24I 111.0 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C21B C22D H22J 108.1 . . ?
C21B C22D H22K 107.2 . . ?
H22J C22D H22K 109.5 . . ?
C21B C22D H22L 113.0 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C21B C23D H23J 108.9 . . ?
C21B C23D H23K 106.2 . . ?
H23J C23D H23K 109.5 . . ?
C21B C23D H23L 113.3 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C21B C24D H24J 109.2 . . ?
C21B C24D H24K 110.4 . . ?
H24J C24D H24K 109.5 . . ?
C21B C24D H24L 108.8 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C20B C25B C27B 106.6(6) . . ?
C20B C25B C26B 117.4(6) . . ?
C27B C25B C26B 107.0(6) . . ?
C20B C25B C28B 110.6(6) . . ?
C27B C25B C28B 109.3(7) . . ?
C26B C25B C28B 105.8(6) . . ?
C25B C26B H26D 109.4 . . ?
C25B C26B H26E 109.1 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.9 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 107.9 . . ?
C25B C27B H27E 110.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 110.0 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.4 . . ?
C25B C28B H28E 109.2 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.8 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B C34B 118.8(5) . . ?
C30B C29B P2B 116.6(4) . . ?
C34B C29B P2B 124.6(5) . . ?
C29B C30B O1B 121.1(5) . . ?
C29B C30B C31B 120.7(5) . . ?
O1B C30B C31B 118.1(6) . . ?
C32B C31B C30B 119.5(6) . . ?
C32B C31B H31B 120.2 . . ?
C30B C31B H31B 120.2 . . ?
C31B C32B C33B 120.1(6) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C34B C33B C32B 120.1(7) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C33B C34B C29B 120.7(6) . . ?
C33B C34B H34B 119.7 . . ?
C29B C34B H34B 119.7 . . ?
C36B C35B C40B 121.0(6) . . ?
C36B C35B P2B 121.6(5) . . ?
C40B C35B P2B 117.4(5) . . ?
C35B C36B C37B 119.6(7) . . ?
C35B C36B H36B 120.2 . . ?
C37B C36B H36B 120.2 . . ?
C38B C37B C36B 120.4(7) . . ?
C38B C37B H37B 119.8 . . ?
C36B C37B H37B 119.8 . . ?
C37B C38B C39B 120.0(7) . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 119.7(8) . . ?
C40B C39B H39B 120.2 . . ?
C38B C39B H39B 120.2 . . ?
C35B C40B C39B 119.2(7) . . ?
C35B C40B H40B 120.4 . . ?
C39B C40B H40B 120.4 . . ?
C42B C41B C46B 118.6(6) . . ?
C42B C41B P2B 122.2(5) . . ?
C46B C41B P2B 119.2(5) . . ?
C41B C42B C43B 122.5(6) . . ?
C41B C42B H42B 118.7 . . ?
C43B C42B H42B 118.7 . . ?
C42B C43B C44B 117.7(6) . . ?
C42B C43B H43B 121.1 . . ?
C44B C43B H43B 121.1 . . ?
C45B C44B C43B 120.7(7) . . ?
C45B C44B H44B 119.6 . . ?
C43B C44B H44B 119.6 . . ?
C44B C45B C46B 121.8(7) . . ?
C44B C45B H45B 119.1 . . ?
C46B C45B H45B 119.1 . . ?
C45B C46B C41B 118.6(6) . . ?
C45B C46B H46B 120.7 . . ?
C41B C46B H46B 120.7 . . ?
N1B C47B C48B 112.9(4) . . ?
N1B C47B C54B 106.6(4) . . ?
C48B C47B C54B 113.4(4) . . ?
N1B C47B H47B 107.9 . . ?
C48B C47B H47B 107.9 . . ?
C54B C47B H47B 107.9 . . ?
C49B C48B C53B 119.9(6) . . ?
C49B C48B C47B 122.6(6) . . ?
C53B C48B C47B 117.5(6) . . ?
C48B C49B C50B 119.2(7) . . ?
C48B C49B H49B 120.4 . . ?
C50B C49B H49B 120.4 . . ?
C49B C50B C51B 119.8(7) . . ?
C49B C50B H50B 120.1 . . ?
C51B C50B H50B 120.1 . . ?
C52B C51B F1B 119.5(9) . . ?
C52B C51B C50B 121.6(7) . . ?
F1B C51B C50B 118.9(8) . . ?
C51B C52B C53B 118.7(8) . . ?
C51B C52B H52B 120.6 . . ?
C53B C52B H52B 120.6 . . ?
C52B C53B C48B 120.8(7) . . ?
C52B C53B H53B 119.6 . . ?
C48B C53B H53B 119.6 . . ?
N2B C54B C55B 114.5(5) . . ?
N2B C54B C47B 106.9(4) . . ?
C55B C54B C47B 109.3(4) . . ?
N2B C54B H54B 108.7 . . ?
C55B C54B H54B 108.7 . . ?
C47B C54B H54B 108.7 . . ?
C60B C55B C56B 118.5(7) . . ?
C60B C55B C54B 122.6(6) . . ?
C56B C55B C54B 119.0(6) . . ?
C57B C56B C55B 122.9(9) . . ?
C57B C56B H56B 118.6 . . ?
C55B C56B H56B 118.6 . . ?
C56B C57B C58B 116.4(9) . . ?
C56B C57B H57B 121.8 . . ?
C58B C57B H57B 121.8 . . ?
C59B C58B C57B 123.6(8) . . ?
C59B C58B F2B 117.4(10) . . ?
C57B C58B F2B 119.0(10) . . ?
C58B C59B C60B 117.2(8) . . ?
C58B C59B H59B 121.4 . . ?
C60B C59B H59B 121.4 . . ?
C55B C60B C59B 121.4(8) . . ?
C55B C60B H60B 119.3 . . ?
C59B C60B H60B 119.3 . . ?
Cl4A C61A Cl3A 112.8(8) . . ?
Cl4A C61A H61A 109.0 . . ?
Cl3A C61A H61A 109.0 . . ?
Cl4A C61A H61B 109.0 . . ?
Cl3A C61A H61B 109.0 . . ?
H61A C61A H61B 107.8 . . ?
Cl3B C61B Cl4B 115.2(9) . . ?
Cl3B C61B H61C 108.5 . . ?
Cl4B C61B H61C 108.5 . . ?
Cl3B C61B H61D 108.5 . . ?
Cl4B C61B H61D 108.5 . . ?
H61C C61B H61D 107.5 . . ?
Cl5A C62A Cl6A 113.5(8) . . ?
Cl5A C62A H62A 108.9 . . ?
Cl6A C62A H62A 108.9 . . ?
Cl5A C62A H62B 108.9 . . ?
Cl6A C62A H62B 108.9 . . ?
H62A C62A H62B 107.7 . . ?
Cl6B C62B Cl5B 113.4(10) . . ?
Cl6B C62B H62C 108.9 . . ?
Cl5B C62B H62C 108.9 . . ?
Cl6B C62B H62D 108.9 . . ?
Cl5B C62B H62D 108.9 . . ?
H62C C62B H62D 107.7 . . ?
Cl8 C63 Cl7 117.3(6) . . ?
Cl8 C63 H63A 108.0 . . ?
Cl7 C63 H63A 108.0 . . ?
Cl8 C63 H63B 108.0 . . ?
Cl7 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3A P1A O1A C30A 169.4(5) . . . . ?
O2A P1A O1A C30A -88.0(5) . . . . ?
Ru1A P1A O1A C30A 46.8(5) . . . . ?
O3A P1A O2A C1A -80.9(5) . . . . ?
O1A P1A O2A C1A -179.7(4) . . . . ?
Ru1A P1A O2A C1A 50.0(5) . . . . ?
O2A P1A O3A C15A 8.3(6) . . . . ?
O1A P1A O3A C15A 104.3(6) . . . . ?
Ru1A P1A O3A C15A -129.4(6) . . . . ?
P1A O2A C1A C6A -121.0(6) . . . . ?
P1A O2A C1A C2A 62.2(7) . . . . ?
C6A C1A C2A C3A 11.0(10) . . . . ?
O2A C1A C2A C3A -172.2(6) . . . . ?
C6A C1A C2A C16A -154.7(7) . . . . ?
O2A C1A C2A C16A 22.1(9) . . . . ?
C1A C2A C3A C4A -0.1(10) . . . . ?
C16A C2A C3A C4A 165.7(7) . . . . ?
C2A C3A C4A C5A -9.6(11) . . . . ?
C2A C3A C4A C7A 178.8(6) . . . . ?
C3A C4A C5A C6A 9.2(11) . . . . ?
C7A C4A C5A C6A -179.4(6) . . . . ?
O2A C1A C6A C5A 172.0(6) . . . . ?
C2A C1A C6A C5A -11.4(10) . . . . ?
O2A C1A C6A C11A -18.2(10) . . . . ?
C2A C1A C6A C11A 158.4(6) . . . . ?
C4A C5A C6A C1A 1.0(10) . . . . ?
C4A C5A C6A C11A -169.8(6) . . . . ?
C5A C4A C7A C9A 14.3(10) . . . . ?
C3A C4A C7A C9A -174.5(8) . . . . ?
C5A C4A C7A C8C -167.1(10) . . . . ?
C3A C4A C7A C8C 4.1(12) . . . . ?
C5A C4A C7A C10A -107.3(9) . . . . ?
C3A C4A C7A C10A 63.9(9) . . . . ?
C5A C4A C7A C8A 134.4(8) . . . . ?
C3A C4A C7A C8A -54.3(9) . . . . ?
C5A C4A C7A C9C 72.7(10) . . . . ?
C3A C4A C7A C9C -116.0(9) . . . . ?
C5A C4A C7A C10C -43.3(11) . . . . ?
C3A C4A C7A C10C 128.0(10) . . . . ?
C1A C6A C11A C13A 135.9(7) . . . . ?
C5A C6A C11A C13A -54.2(8) . . . . ?
C1A C6A C11A C12A 12.3(10) . . . . ?
C5A C6A C11A C12A -177.9(6) . . . . ?
C1A C6A C11A C14A -105.8(8) . . . . ?
C5A C6A C11A C14A 64.0(7) . . . . ?
P1A O3A C15A C20A -147.6(6) . . . . ?
P1A O3A C15A C16A 37.1(10) . . . . ?
O3A C15A C16A C17A 176.9(6) . . . . ?
C20A C15A C16A C17A 1.8(10) . . . . ?
O3A C15A C16A C2A -5.7(11) . . . . ?
C20A C15A C16A C2A 179.2(7) . . . . ?
C3A C2A C16A C17A -37.1(10) . . . . ?
C1A C2A C16A C17A 128.0(7) . . . . ?
C3A C2A C16A C15A 145.5(7) . . . . ?
C1A C2A C16A C15A -49.4(11) . . . . ?
C15A C16A C17A C18A -0.2(11) . . . . ?
C2A C16A C17A C18A -177.8(7) . . . . ?
C16A C17A C18A C19A -1.9(12) . . . . ?
C16A C17A C18A C21A -179.4(7) . . . . ?
C17A C18A C19A C20A 2.6(12) . . . . ?
C21A C18A C19A C20A -179.8(7) . . . . ?
C18A C19A C20A C15A -1.2(12) . . . . ?
C18A C19A C20A C25A -179.4(7) . . . . ?
O3A C15A C20A C19A -176.3(6) . . . . ?
C16A C15A C20A C19A -1.1(11) . . . . ?
O3A C15A C20A C25A 1.9(10) . . . . ?
C16A C15A C20A C25A 177.1(7) . . . . ?
C17A C18A C21A C22A -53.5(11) . . . . ?
C19A C18A C21A C22A 129.1(8) . . . . ?
C17A C18A C21A C23A 68.1(11) . . . . ?
C19A C18A C21A C23A -109.3(10) . . . . ?
C17A C18A C21A C24C -125.0(10) . . . . ?
C19A C18A C21A C24C 57.6(11) . . . . ?
C17A C18A C21A C23C 111.6(10) . . . . ?
C19A C18A C21A C23C -65.8(11) . . . . ?
C17A C18A C21A C24A -173.1(9) . . . . ?
C19A C18A C21A C24A 9.5(11) . . . . ?
C17A C18A C21A C22C -7.4(12) . . . . ?
C19A C18A C21A C22C 175.2(10) . . . . ?
C19A C20A C25A C26A 112.5(8) . . . . ?
C15A C20A C25A C26A -65.7(9) . . . . ?
C19A C20A C25A C27A -121.0(8) . . . . ?
C15A C20A C25A C27A 60.8(10) . . . . ?
C19A C20A C25A C28A -5.9(11) . . . . ?
C15A C20A C25A C28A 176.0(8) . . . . ?
C41A P2A C29A C34A -0.4(7) . . . . ?
C35A P2A C29A C34A 105.9(7) . . . . ?
Ru1A P2A C29A C34A -125.1(6) . . . . ?
C41A P2A C29A C30A 179.5(6) . . . . ?
C35A P2A C29A C30A -74.1(6) . . . . ?
Ru1A P2A C29A C30A 54.8(6) . . . . ?
P1A O1A C30A C31A 123.0(6) . . . . ?
P1A O1A C30A C29A -63.3(8) . . . . ?
C34A C29A C30A C31A -1.0(10) . . . . ?
P2A C29A C30A C31A 179.0(6) . . . . ?
C34A C29A C30A O1A -174.4(6) . . . . ?
P2A C29A C30A O1A 5.6(9) . . . . ?
O1A C30A C31A C32A 176.3(6) . . . . ?
C29A C30A C31A C32A 2.8(10) . . . . ?
C30A C31A C32A C33A -3.1(11) . . . . ?
C31A C32A C33A C34A 1.7(11) . . . . ?
C30A C29A C34A C33A -0.5(11) . . . . ?
P2A C29A C34A C33A 179.5(6) . . . . ?
C32A C33A C34A C29A 0.1(11) . . . . ?
C41A P2A C35A C40A -85.5(6) . . . . ?
C29A P2A C35A C40A 168.8(6) . . . . ?
Ru1A P2A C35A C40A 48.1(7) . . . . ?
C41A P2A C35A C36A 91.6(6) . . . . ?
C29A P2A C35A C36A -14.0(6) . . . . ?
Ru1A P2A C35A C36A -134.8(5) . . . . ?
C40A C35A C36A C37A 0.8(11) . . . . ?
P2A C35A C36A C37A -176.4(6) . . . . ?
C35A C36A C37A C38A -1.5(13) . . . . ?
C36A C37A C38A C39A 2.4(12) . . . . ?
C37A C38A C39A C40A -2.6(12) . . . . ?
C36A C35A C40A C39A -1.2(11) . . . . ?
P2A C35A C40A C39A 176.1(5) . . . . ?
C38A C39A C40A C35A 2.1(11) . . . . ?
C29A P2A C41A C42A 104.6(6) . . . . ?
C35A P2A C41A C42A 0.0(6) . . . . ?
Ru1A P2A C41A C42A -136.0(5) . . . . ?
C29A P2A C41A C46A -70.0(6) . . . . ?
C35A P2A C41A C46A -174.6(5) . . . . ?
Ru1A P2A C41A C46A 49.4(6) . . . . ?
C46A C41A C42A C43A -0.4(10) . . . . ?
P2A C41A C42A C43A -175.3(6) . . . . ?
C41A C42A C43A C44A -1.1(11) . . . . ?
C42A C43A C44A C45A 1.4(12) . . . . ?
C43A C44A C45A C46A 0.0(12) . . . . ?
C44A C45A C46A C41A -1.7(11) . . . . ?
C42A C41A C46A C45A 1.8(10) . . . . ?
P2A C41A C46A C45A 176.8(6) . . . . ?
Ru1A N1A C47A C48A -161.1(4) . . . . ?
Ru1A N1A C47A C54A -37.6(5) . . . . ?
N1A C47A C48A C49A -102.9(7) . . . . ?
C54A C47A C48A C49A 136.3(7) . . . . ?
N1A C47A C48A C53A 75.6(8) . . . . ?
C54A C47A C48A C53A -45.2(8) . . . . ?
C53A C48A C49A C50A 2.4(11) . . . . ?
C47A C48A C49A C50A -179.1(6) . . . . ?
C48A C49A C50A C51A -0.8(12) . . . . ?
C49A C50A C51A F1A 179.4(7) . . . . ?
C49A C50A C51A C52A -0.4(12) . . . . ?
C50A C51A C52A C53A 0.1(12) . . . . ?
F1A C51A C52A C53A -179.7(6) . . . . ?
C51A C52A C53A C48A 1.6(11) . . . . ?
C49A C48A C53A C52A -2.8(11) . . . . ?
C47A C48A C53A C52A 178.7(6) . . . . ?
Ru1A N2A C54A C47A -43.8(5) . . . . ?
Ru1A N2A C54A C55A -170.0(5) . . . . ?
N1A C47A C54A N2A 53.0(6) . . . . ?
C48A C47A C54A N2A 177.7(5) . . . . ?
N1A C47A C54A C55A -179.6(5) . . . . ?
C48A C47A C54A C55A -55.0(7) . . . . ?
N2A C54A C55A C56A 80.8(9) . . . . ?
C47A C54A C55A C56A -43.8(9) . . . . ?
N2A C54A C55A C60A -106.0(8) . . . . ?
C47A C54A C55A C60A 129.3(7) . . . . ?
C60A C55A C56A C57A 3.2(13) . . . . ?
C54A C55A C56A C57A 176.2(7) . . . . ?
C55A C56A C57A C58A -5.4(13) . . . . ?
C56A C57A C58A C59A 6.0(15) . . . . ?
C56A C57A C58A F2A -178.6(8) . . . . ?
C57A C58A C59A C60A -4.2(17) . . . . ?
F2A C58A C59A C60A -179.7(9) . . . . ?
C58A C59A C60A C55A 1.6(15) . . . . ?
C56A C55A C60A C59A -1.1(13) . . . . ?
C54A C55A C60A C59A -174.7(8) . . . . ?
O2B P1B O1B C30B -166.1(5) . . . . ?
O3B P1B O1B C30B 91.8(5) . . . . ?
Ru1B P1B O1B C30B -44.3(5) . . . . ?
O1B P1B O2B C1B -109.3(6) . . . . ?
O3B P1B O2B C1B -14.3(6) . . . . ?
Ru1B P1B O2B C1B 124.5(5) . . . . ?
O2B P1B O3B C15B 82.6(4) . . . . ?
O1B P1B O3B C15B -179.6(4) . . . . ?
Ru1B P1B O3B C15B -48.4(5) . . . . ?
P1B O2B C1B C2B -34.2(9) . . . . ?
P1B O2B C1B C6B 151.9(5) . . . . ?
O2B C1B C2B C3B -176.0(6) . . . . ?
C6B C1B C2B C3B -2.6(10) . . . . ?
O2B C1B C2B C16B 8.2(10) . . . . ?
C6B C1B C2B C16B -178.4(7) . . . . ?
C1B C2B C3B C4B 2.1(11) . . . . ?
C16B C2B C3B C4B 178.4(7) . . . . ?
C2B C3B C4B C5B -0.6(13) . . . . ?
C2B C3B C4B C7B -176.4(7) . . . . ?
C3B C4B C5B C6B -0.4(14) . . . . ?
C7B C4B C5B C6B 175.3(7) . . . . ?
C2B C1B C6B C5B 1.6(10) . . . . ?
O2B C1B C6B C5B 175.6(6) . . . . ?
C2B C1B C6B C11B -176.4(7) . . . . ?
O2B C1B C6B C11B -2.5(10) . . . . ?
C4B C5B C6B C1B -0.1(12) . . . . ?
C4B C5B C6B C11B 178.1(8) . . . . ?
C5B C4B C7B C9D 96.5(14) . . . . ?
C3B C4B C7B C9D -87.8(13) . . . . ?
C5B C4B C7B C10B -114.7(11) . . . . ?
C3B C4B C7B C10B 60.9(12) . . . . ?
C5B C4B C7B C10D -137.7(12) . . . . ?
C3B C4B C7B C10D 38.0(14) . . . . ?
C5B C4B C7B C8B 8.8(13) . . . . ?
C3B C4B C7B C8B -175.5(10) . . . . ?
C5B C4B C7B C9B 126.8(11) . . . . ?
C3B C4B C7B C9B -57.6(11) . . . . ?
C5B C4B C7B C8D -21.8(13) . . . . ?
C3B C4B C7B C8D 153.8(10) . . . . ?
C1B C6B C11B C13B -176.4(8) . . . . ?
C5B C6B C11B C13B 5.6(11) . . . . ?
C1B C6B C11B C12B 62.0(10) . . . . ?
C5B C6B C11B C12B -116.0(8) . . . . ?
C1B C6B C11B C14B -52.9(11) . . . . ?
C5B C6B C11B C14B 129.1(8) . . . . ?
P1B O3B C15B C16B -64.8(7) . . . . ?
P1B O3B C15B C20B 120.3(5) . . . . ?
O3B C15B C16B C17B 172.5(6) . . . . ?
C20B C15B C16B C17B -12.7(10) . . . . ?
O3B C15B C16B C2B -16.6(9) . . . . ?
C20B C15B C16B C2B 158.3(6) . . . . ?
C1B C2B C16B C15B 44.3(10) . . . . ?
C3B C2B C16B C15B -131.6(7) . . . . ?
C1B C2B C16B C17B -144.6(7) . . . . ?
C3B C2B C16B C17B 39.5(9) . . . . ?
C15B C16B C17B C18B 8.1(11) . . . . ?
C2B C16B C17B C18B -163.1(7) . . . . ?
C16B C17B C18B C19B -1.6(11) . . . . ?
C16B C17B C18B C21B 179.9(7) . . . . ?
C17B C18B C19B C20B -0.5(11) . . . . ?
C21B C18B C19B C20B 177.9(7) . . . . ?
C18B C19B C20B C15B -3.4(10) . . . . ?
C18B C19B C20B C25B 166.7(6) . . . . ?
C16B C15B C20B C19B 10.1(9) . . . . ?
O3B C15B C20B C19B -175.1(6) . . . . ?
C16B C15B C20B C25B -159.3(6) . . . . ?
O3B C15B C20B C25B 15.4(9) . . . . ?
C17B C18B C21B C24B -116.5(9) . . . . ?
C19B C18B C21B C24B 65.1(10) . . . . ?
C17B C18B C21B C23D 74.2(12) . . . . ?
C19B C18B C21B C23D -104.1(11) . . . . ?
C17B C18B C21B C22B 7.5(10) . . . . ?
C19B C18B C21B C22B -170.8(8) . . . . ?
C17B C18B C21B C24D -159.7(10) . . . . ?
C19B C18B C21B C24D 22.0(12) . . . . ?
C17B C18B C21B C22D -44.5(11) . . . . ?
C19B C18B C21B C22D 137.1(10) . . . . ?
C17B C18B C21B C23B 124.4(9) . . . . ?
C19B C18B C21B C23B -54.0(10) . . . . ?
C19B C20B C25B C27B -64.7(8) . . . . ?
C15B C20B C25B C27B 104.1(8) . . . . ?
C19B C20B C25B C26B 175.4(6) . . . . ?
C15B C20B C25B C26B -15.7(10) . . . . ?
C19B C20B C25B C28B 54.0(8) . . . . ?
C15B C20B C25B C28B -137.2(7) . . . . ?
C41B P2B C29B C30B 75.2(5) . . . . ?
C35B P2B C29B C30B 179.5(5) . . . . ?
Ru1B P2B C29B C30B -55.0(5) . . . . ?
C41B P2B C29B C34B -105.5(6) . . . . ?
C35B P2B C29B C34B -1.1(6) . . . . ?
Ru1B P2B C29B C34B 124.4(5) . . . . ?
C34B C29B C30B O1B 176.6(6) . . . . ?
P2B C29B C30B O1B -4.0(8) . . . . ?
C34B C29B C30B C31B -0.6(9) . . . . ?
P2B C29B C30B C31B 178.8(5) . . . . ?
P1B O1B C30B C29B 60.1(7) . . . . ?
P1B O1B C30B C31B -122.6(5) . . . . ?
C29B C30B C31B C32B 3.0(9) . . . . ?
O1B C30B C31B C32B -174.3(6) . . . . ?
C30B C31B C32B C33B -3.7(10) . . . . ?
C31B C32B C33B C34B 2.1(11) . . . . ?
C32B C33B C34B C29B 0.4(10) . . . . ?
C30B C29B C34B C33B -1.1(10) . . . . ?
P2B C29B C34B C33B 179.6(5) . . . . ?
C41B P2B C35B C36B 0.5(6) . . . . ?
C29B P2B C35B C36B -103.7(6) . . . . ?
Ru1B P2B C35B C36B 136.5(5) . . . . ?
C41B P2B C35B C40B -179.8(5) . . . . ?
C29B P2B C35B C40B 76.0(6) . . . . ?
Ru1B P2B C35B C40B -43.8(6) . . . . ?
C40B C35B C36B C37B -2.0(10) . . . . ?
P2B C35B C36B C37B 177.7(5) . . . . ?
C35B C36B C37B C38B -1.0(11) . . . . ?
C36B C37B C38B C39B 1.1(12) . . . . ?
C37B C38B C39B C40B 1.8(12) . . . . ?
C36B C35B C40B C39B 4.9(11) . . . . ?
P2B C35B C40B C39B -174.9(5) . . . . ?
C38B C39B C40B C35B -4.8(11) . . . . ?
C29B P2B C41B C42B 9.4(6) . . . . ?
C35B P2B C41B C42B -95.2(6) . . . . ?
Ru1B P2B C41B C42B 131.3(5) . . . . ?
C29B P2B C41B C46B -171.0(6) . . . . ?
C35B P2B C41B C46B 84.4(6) . . . . ?
Ru1B P2B C41B C46B -49.2(6) . . . . ?
C46B C41B C42B C43B 1.0(11) . . . . ?
P2B C41B C42B C43B -179.5(5) . . . . ?
C41B C42B C43B C44B -1.0(11) . . . . ?
C42B C43B C44B C45B 1.4(11) . . . . ?
C43B C44B C45B C46B -1.9(12) . . . . ?
C44B C45B C46B C41B 1.9(12) . . . . ?
C42B C41B C46B C45B -1.4(10) . . . . ?
P2B C41B C46B C45B 179.1(5) . . . . ?
Ru1B N1B C47B C48B -174.3(4) . . . . ?
Ru1B N1B C47B C54B -49.1(5) . . . . ?
N1B C47B C48B C49B 54.3(8) . . . . ?
C54B C47B C48B C49B -67.1(7) . . . . ?
N1B C47B C48B C53B -127.9(6) . . . . ?
C54B C47B C48B C53B 110.8(7) . . . . ?
C53B C48B C49B C50B 1.4(10) . . . . ?
C47B C48B C49B C50B 179.2(6) . . . . ?
C48B C49B C50B C51B 0.0(11) . . . . ?
C49B C50B C51B C52B -0.4(13) . . . . ?
C49B C50B C51B F1B -179.5(7) . . . . ?
F1B C51B C52B C53B 178.6(7) . . . . ?
C50B C51B C52B C53B -0.5(13) . . . . ?
C51B C52B C53B C48B 1.9(13) . . . . ?
C49B C48B C53B C52B -2.3(11) . . . . ?
C47B C48B C53B C52B 179.7(7) . . . . ?
Ru1B N2B C54B C55B -159.3(4) . . . . ?
Ru1B N2B C54B C47B -38.1(5) . . . . ?
N1B C47B C54B N2B 57.8(6) . . . . ?
C48B C47B C54B N2B -177.4(5) . . . . ?
N1B C47B C54B C55B -177.8(5) . . . . ?
C48B C47B C54B C55B -52.9(6) . . . . ?
N2B C54B C55B C60B 49.6(9) . . . . ?
C47B C54B C55B C60B -70.3(8) . . . . ?
N2B C54B C55B C56B -130.8(7) . . . . ?
C47B C54B C55B C56B 109.4(7) . . . . ?
C60B C55B C56B C57B 3.0(12) . . . . ?
C54B C55B C56B C57B -176.6(7) . . . . ?
C55B C56B C57B C58B -1.6(14) . . . . ?
C56B C57B C58B C59B -0.5(15) . . . . ?
C56B C57B C58B F2B -179.0(8) . . . . ?
C57B C58B C59B C60B 1.1(15) . . . . ?
F2B C58B C59B C60B 179.6(7) . . . . ?
C56B C55B C60B C59B -2.4(11) . . . . ?
C54B C55B C60B C59B 177.3(6) . . . . ?
C58B C59B C60B C55B 0.4(13) . . . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.056


