# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2frcyj
_database_code_depnum_ccdc_archive 'CCDC 2256798'
loop_
_audit_author_name
_audit_author_address
'yinyin chen'
;Sichuan University
China
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C63 H55 N5 O2 P2 Ru, Cl, 1[H2O]'
_chemical_formula_sum            'C63 H55 Cl N5 O2 P2 Ru'
_chemical_formula_weight         1112.58
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2274(5)
_cell_length_b                   24.983(2)
_cell_length_c                   21.3970(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.992(6)
_cell_angle_gamma                90
_cell_volume                     5979.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2920
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24187
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7824
_reflns_number_total             10456
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.054
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.1322
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+83.6734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41308(7) 0.30191(3) 0.64085(4) 0.0325(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2183(4) 0.4528(2) 0.2363(2) 0.1170(18) Uani 1 1 d . . . . .
P1 P 0.4542(2) 0.29453(11) 0.53523(11) 0.0318(6) Uani 1 1 d . . . . .
P2 P 0.3388(2) 0.32030(11) 0.73781(11) 0.0365(6) Uani 1 1 d . . . . .
O1 O 0.0070(7) 0.4990(4) 0.5791(4) 0.065(2) Uani 1 1 d . . . . .
O2 O -0.1182(8) 0.2094(5) 0.5193(4) 0.084(3) Uani 1 1 d . . . . .
N1 N 0.4750(7) 0.4295(3) 0.6331(3) 0.0338(18) Uani 1 1 d . . . . .
N2 N 0.4971(6) 0.3779(3) 0.6464(3) 0.0295(17) Uani 1 1 d . . . . .
N3 N 0.5844(7) 0.2838(4) 0.6773(4) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.4100(7) 0.2201(4) 0.6530(4) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.3314(8) 0.1776(4) 0.6427(4) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.5757(9) 0.4605(5) 0.6439(5) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.6630(8) 0.4278(4) 0.6655(4) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.7416 0.4377 0.6775 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6168(7) 0.3762(4) 0.6672(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.6656(9) 0.3233(5) 0.6874(4) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.7800(9) 0.3133(6) 0.7143(5) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.8357 0.3406 0.7219 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8077(10) 0.2596(6) 0.7296(5) 0.061(4) Uani 1 1 d . . . . .
H6 H 0.8846 0.2516 0.7467 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7284(10) 0.2192(6) 0.7206(5) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.7490 0.1840 0.7309 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6115(10) 0.2330(4) 0.6944(5) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.5121(11) 0.1958(5) 0.6812(5) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.4957(10) 0.1412(5) 0.6873(6) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.5516 0.1166 0.7043 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3834(14) 0.1308(6) 0.6637(7) 0.080(5) Uani 1 1 d . . . . .
C12 C 0.5776(11) 0.5189(5) 0.6278(6) 0.066(4) Uani 1 1 d . . . . .
H12A H 0.5878 0.5230 0.5839 0.099 Uiso 1 1 calc R U . . .
H12B H 0.6427 0.5360 0.6521 0.099 Uiso 1 1 calc R U . . .
H12C H 0.5035 0.5351 0.6369 0.099 Uiso 1 1 calc R U . . .
C13 C 0.3200(15) 0.0794(6) 0.6614(8) 0.101(6) Uani 1 1 d . . . . .
H13A H 0.2377 0.0852 0.6684 0.151 Uiso 1 1 calc R U . . .
H13B H 0.3561 0.0561 0.6934 0.151 Uiso 1 1 calc R U . . .
H13C H 0.3248 0.0632 0.6210 0.151 Uiso 1 1 calc R U . . .
C14 C 0.3540(8) 0.4489(4) 0.6180(4) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.3115(10) 0.4876(4) 0.6559(5) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.3598 0.5010 0.6898 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1934(10) 0.5068(5) 0.6427(5) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.1641 0.5339 0.6670 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1226(9) 0.4850(5) 0.5936(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.1673(9) 0.4468(4) 0.5550(5) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.1197 0.4334 0.5208 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2826(8) 0.4288(4) 0.5677(4) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.3128 0.4029 0.5422 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0436(11) 0.5386(6) 0.6155(8) 0.084(5) Uani 1 1 d . . . . .
H20A H -0.1277 0.5411 0.6034 0.126 Uiso 1 1 calc R U . . .
H20B H -0.0062 0.5724 0.6088 0.126 Uiso 1 1 calc R U . . .
H20C H -0.0312 0.5291 0.6590 0.126 Uiso 1 1 calc R U . . .
C21 C 0.2156(8) 0.1870(4) 0.6081(5) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.1260(12) 0.2128(6) 0.6379(6) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.1390 0.2238 0.6795 0.084 Uiso 1 1 calc R U . . .
C23 C 0.0187(12) 0.2214(6) 0.6045(6) 0.077(4) Uani 1 1 d . . . . .
H23 H -0.0398 0.2410 0.6224 0.092 Uiso 1 1 calc R U . . .
C24 C -0.0040(12) 0.2021(6) 0.5464(6) 0.062(3) Uani 1 1 d . . . . .
C25 C 0.0819(11) 0.1735(6) 0.5178(5) 0.066(4) Uani 1 1 d . . . . .
H25 H 0.0656 0.1595 0.4777 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1918(10) 0.1665(6) 0.5502(5) 0.063(4) Uani 1 1 d . . . . .
H26 H 0.2507 0.1473 0.5319 0.075 Uiso 1 1 calc R U . . .
C27 C -0.1455(13) 0.1946(8) 0.4561(6) 0.095(6) Uani 1 1 d . . . . .
H27A H -0.0888 0.2106 0.4307 0.143 Uiso 1 1 calc R U . . .
H27B H -0.2245 0.2066 0.4422 0.143 Uiso 1 1 calc R U . . .
H27C H -0.1417 0.1563 0.4524 0.143 Uiso 1 1 calc R U . . .
C28 C 0.3376(9) 0.3146(4) 0.4736(4) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.2211(9) 0.3026(5) 0.4823(4) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.2018 0.2882 0.5202 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1307(9) 0.3119(5) 0.4339(5) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.0517 0.3031 0.4390 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1607(11) 0.3341(5) 0.3793(5) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.1007 0.3405 0.3474 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2735(11) 0.3470(5) 0.3698(5) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.2916 0.3623 0.3322 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3634(9) 0.3370(4) 0.4179(4) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.4421 0.3458 0.4119 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4891(9) 0.2274(5) 0.5041(5) 0.044(3) Uani 1 1 d . . . . .
C35 C 0.5680(11) 0.1951(5) 0.5396(5) 0.058(3) Uani 1 1 d . . . . .
H35 H 0.6045 0.2082 0.5773 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5942(13) 0.1441(6) 0.5210(7) 0.073(4) Uani 1 1 d . . . . .
H36 H 0.6478 0.1232 0.5459 0.088 Uiso 1 1 calc R U . . .
C37 C 0.5416(14) 0.1241(6) 0.4661(8) 0.088(5) Uani 1 1 d . . . . .
H37 H 0.5581 0.0896 0.4532 0.105 Uiso 1 1 calc R U . . .
C38 C 0.4625(13) 0.1568(6) 0.4298(7) 0.076(4) Uani 1 1 d . . . . .
H38 H 0.4253 0.1437 0.3924 0.091 Uiso 1 1 calc R U . . .
C39 C 0.4380(9) 0.2085(4) 0.4481(6) 0.048(3) Uani 1 1 d . . . . .
H39 H 0.3872 0.2301 0.4225 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5852(7) 0.3352(5) 0.5181(4) 0.036(2) Uani 1 1 d . . . . .
C41 C 0.7027(8) 0.3132(4) 0.5269(5) 0.042(2) Uani 1 1 d . . . . .
H41 H 0.7136 0.2769 0.5353 0.051 Uiso 1 1 calc R U . . .
C42 C 0.7991(8) 0.3461(6) 0.5227(6) 0.060(4) Uani 1 1 d . . . . .
H42 H 0.8754 0.3315 0.5292 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7879(10) 0.3993(6) 0.5093(5) 0.058(3) Uani 1 1 d . . . . .
H43 H 0.8555 0.4204 0.5066 0.070 Uiso 1 1 calc R U . . .
C44 C 0.6763(10) 0.4213(5) 0.4998(5) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.6676 0.4573 0.4895 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5766(9) 0.3900(4) 0.5053(4) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.5014 0.4058 0.5004 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2837(8) 0.2645(4) 0.7834(4) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.1690(9) 0.2665(5) 0.8061(5) 0.051(3) Uani 1 1 d . . . . .
H47 H 0.1220 0.2969 0.7996 0.061 Uiso 1 1 calc R U . . .
C48 C 0.1274(12) 0.2240(6) 0.8374(6) 0.066(4) Uani 1 1 d . . . . .
H48 H 0.0508 0.2258 0.8506 0.079 Uiso 1 1 calc R U . . .
C49 C 0.1945(13) 0.1782(6) 0.8504(7) 0.081(5) Uani 1 1 d . . . . .
H49 H 0.1656 0.1501 0.8732 0.097 Uiso 1 1 calc R U . . .
C50 C 0.3065(12) 0.1760(5) 0.8279(5) 0.062(3) Uani 1 1 d . . . . .
H50 H 0.3539 0.1457 0.8350 0.075 Uiso 1 1 calc R U . . .
C51 C 0.3480(10) 0.2187(5) 0.7950(5) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.4232 0.2161 0.7801 0.063 Uiso 1 1 calc R U . . .
C52 C 0.2154(9) 0.3685(4) 0.7401(5) 0.038(2) Uani 1 1 d . . . . .
C53 C 0.1982(11) 0.3983(5) 0.7943(5) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.2560 0.3972 0.8282 0.068 Uiso 1 1 calc R U . . .
C54 C 0.0961(13) 0.4294(5) 0.7984(6) 0.068(4) Uani 1 1 d . . . . .
H54 H 0.0853 0.4484 0.8349 0.082 Uiso 1 1 calc R U . . .
C55 C 0.0127(11) 0.4319(5) 0.7487(7) 0.061(3) Uani 1 1 d . . . . .
H55 H -0.0553 0.4529 0.7508 0.073 Uiso 1 1 calc R U . . .
C56 C 0.0288(9) 0.4029(5) 0.6945(6) 0.053(3) Uani 1 1 d . . . . .
H56 H -0.0289 0.4043 0.6607 0.064 Uiso 1 1 calc R U . . .
C57 C 0.1295(9) 0.3724(5) 0.6909(5) 0.046(3) Uani 1 1 d . . . . .
H57 H 0.1396 0.3539 0.6541 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4597(9) 0.3493(5) 0.7919(4) 0.045(3) Uani 1 1 d . . . . .
C59 C 0.5430(9) 0.3183(6) 0.8264(5) 0.055(3) Uani 1 1 d . . . . .
H59 H 0.5320 0.2815 0.8287 0.066 Uiso 1 1 calc R U . . .
C60 C 0.6412(12) 0.3413(8) 0.8572(6) 0.079(5) Uani 1 1 d . . . . .
H60 H 0.6968 0.3200 0.8804 0.095 Uiso 1 1 calc R U . . .
C61 C 0.6596(12) 0.3967(8) 0.8542(7) 0.083(5) Uani 1 1 d . . . . .
H61 H 0.7262 0.4124 0.8757 0.100 Uiso 1 1 calc R U . . .
C62 C 0.5792(15) 0.4269(8) 0.8197(7) 0.100(6) Uani 1 1 d . . . . .
H62 H 0.5912 0.4637 0.8169 0.120 Uiso 1 1 calc R U . . .
C63 C 0.4813(12) 0.4045(6) 0.7890(5) 0.064(4) Uani 1 1 d . . . . .
H63 H 0.4270 0.4262 0.7654 0.077 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 P1 2.353(2) . ?
Ru1 P2 2.348(3) . ?
Ru1 N2 2.119(8) . ?
Ru1 N3 2.062(8) . ?
Ru1 N4 2.061(10) . ?
P1 C28 1.844(10) . ?
P1 C34 1.859(12) . ?
P1 C40 1.851(9) . ?
P2 C46 1.839(10) . ?
P2 C52 1.839(10) . ?
P2 C58 1.853(11) . ?
O1 C17 1.354(12) . ?
O1 C20 1.407(15) . ?
O2 C24 1.373(15) . ?
O2 C27 1.410(15) . ?
N1 N2 1.340(10) . ?
N1 C1 1.372(12) . ?
N1 C14 1.452(11) . ?
N2 C3 1.379(11) . ?
N3 C4 1.349(15) . ?
N3 C8 1.347(13) . ?
N4 N5 1.386(13) . ?
N4 C9 1.387(13) . ?
N5 C11 1.367(15) . ?
N5 C21 1.458(13) . ?
C1 C2 1.327(14) . ?
C1 C12 1.501(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(14) . ?
C3 C4 1.480(15) . ?
C4 C5 1.384(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.410(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.349(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.423(14) . ?
C8 C9 1.462(17) . ?
C9 C10 1.384(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.342(19) . ?
C11 C13 1.47(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.372(14) . ?
C14 C19 1.379(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.416(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(15) . ?
C17 C18 1.386(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(13) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.395(15) . ?
C21 C26 1.346(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.336(17) . ?
C24 C25 1.384(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(15) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.370(14) . ?
C28 C33 1.371(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.339(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(15) . ?
C34 C39 1.368(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(17) . ?
C36 H36 0.9300 . ?
C36 C37 1.364(19) . ?
C37 H37 0.9300 . ?
C37 C38 1.39(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.427(13) . ?
C40 C45 1.396(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.368(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.363(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.367(16) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.417(13) . ?
C46 C51 1.363(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.358(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(18) . ?
C49 H49 0.9300 . ?
C49 C50 1.386(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.406(14) . ?
C52 C57 1.368(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.395(16) . ?
C54 H54 0.9300 . ?
C54 C55 1.356(18) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(16) . ?
C56 H56 0.9300 . ?
C56 C57 1.371(14) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(15) . ?
C58 C63 1.403(17) . ?
C59 H59 0.9300 . ?
C59 C60 1.362(17) . ?
C60 H60 0.9300 . ?
C60 C61 1.40(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.35(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.352(18) . ?
C63 H63 0.9300 . ?

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
P2 Ru1 P1 168.11(9) . . ?
N2 Ru1 P1 90.0(2) . . ?
N2 Ru1 P2 88.1(2) . . ?
N3 Ru1 P1 95.2(2) . . ?
N3 Ru1 P2 95.8(2) . . ?
N3 Ru1 N2 77.3(3) . . ?
N4 Ru1 P1 92.9(2) . . ?
N4 Ru1 P2 94.1(2) . . ?
N4 Ru1 N2 153.4(3) . . ?
N4 Ru1 N3 76.1(4) . . ?
C28 P1 Ru1 118.6(3) . . ?
C28 P1 C34 98.5(5) . . ?
C28 P1 C40 103.7(4) . . ?
C34 P1 Ru1 118.7(3) . . ?
C40 P1 Ru1 111.9(3) . . ?
C40 P1 C34 103.2(5) . . ?
C46 P2 Ru1 118.8(3) . . ?
C46 P2 C52 101.2(4) . . ?
C46 P2 C58 103.1(5) . . ?
C52 P2 Ru1 118.6(3) . . ?
C52 P2 C58 103.9(5) . . ?
C58 P2 Ru1 109.3(3) . . ?
C17 O1 C20 118.6(10) . . ?
C24 O2 C27 119.2(10) . . ?
N2 N1 C1 111.8(8) . . ?
N2 N1 C14 121.4(8) . . ?
C1 N1 C14 126.3(9) . . ?
N1 N2 Ru1 141.1(6) . . ?
N1 N2 C3 104.8(8) . . ?
C3 N2 Ru1 114.0(6) . . ?
C4 N3 Ru1 119.6(7) . . ?
C8 N3 Ru1 119.4(8) . . ?
C8 N3 C4 120.8(9) . . ?
N5 N4 Ru1 139.2(7) . . ?
N5 N4 C9 103.0(9) . . ?
C9 N4 Ru1 117.8(8) . . ?
N4 N5 C21 119.0(9) . . ?
C11 N5 N4 110.8(10) . . ?
C11 N5 C21 130.0(11) . . ?
N1 C1 C12 122.4(9) . . ?
C2 C1 N1 106.6(9) . . ?
C2 C1 C12 130.8(10) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.2(8) . . ?
C3 C2 H2 125.9 . . ?
N2 C3 C2 108.6(8) . . ?
N2 C3 C4 116.6(9) . . ?
C2 C3 C4 134.8(9) . . ?
N3 C4 C3 112.3(8) . . ?
N3 C4 C5 121.6(11) . . ?
C5 C4 C3 126.1(12) . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.5(12) . . ?
C6 C5 H5 121.8 . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.4(10) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 121.7 . . ?
C6 C7 C8 116.7(12) . . ?
C8 C7 H7 121.7 . . ?
N3 C8 C7 120.9(11) . . ?
N3 C8 C9 113.3(9) . . ?
C7 C8 C9 125.7(11) . . ?
N4 C9 C8 113.2(10) . . ?
C10 C9 N4 111.1(11) . . ?
C10 C9 C8 135.6(11) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 C9 106.5(11) . . ?
C11 C10 H10 126.7 . . ?
N5 C11 C13 123.1(14) . . ?
C10 C11 N5 108.6(13) . . ?
C10 C11 C13 128.3(12) . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 118.0(9) . . ?
C15 C14 C19 120.5(9) . . ?
C19 C14 N1 121.5(9) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(10) . . ?
C17 C16 H16 120.4 . . ?
O1 C17 C16 123.6(11) . . ?
O1 C17 C18 115.5(10) . . ?
C16 C17 C18 120.9(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(10) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(10) . . ?
C18 C19 H19 119.7 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N5 119.3(10) . . ?
C26 C21 N5 120.1(9) . . ?
C26 C21 C22 120.3(10) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.1(11) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(13) . . ?
C24 C23 H23 119.3 . . ?
O2 C24 C25 122.9(11) . . ?
C23 C24 O2 116.1(11) . . ?
C23 C24 C25 120.9(12) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.2(11) . . ?
C26 C25 H25 120.9 . . ?
C21 C26 C25 120.9(12) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 118.1(7) . . ?
C29 C28 C33 118.9(9) . . ?
C33 C28 P1 122.8(8) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(10) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(10) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(10) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(10) . . ?
C33 C32 H32 120.8 . . ?
C28 C33 C32 121.3(10) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 P1 118.4(9) . . ?
C39 C34 P1 122.8(8) . . ?
C39 C34 C35 118.8(11) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(13) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(14) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118.2(14) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(13) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C38 119.5(12) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 P1 120.2(8) . . ?
C45 C40 P1 122.3(7) . . ?
C45 C40 C41 116.8(9) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(11) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 118.6 . . ?
C43 C42 C41 122.7(11) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.3(11) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(12) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.0 . . ?
C44 C45 C40 122.0(10) . . ?
C44 C45 H45 119.0 . . ?
C47 C46 P2 120.9(8) . . ?
C51 C46 P2 122.4(8) . . ?
C51 C46 C47 116.7(10) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(11) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(12) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 H49 121.4 . . ?
C48 C49 C50 117.2(12) . . ?
C50 C49 H49 121.4 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(12) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 C50 122.9(11) . . ?
C46 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 P2 121.8(8) . . ?
C57 C52 P2 120.6(8) . . ?
C57 C52 C53 117.3(10) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.3(11) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(12) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(11) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(11) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 121.7(11) . . ?
C52 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C59 C58 P2 122.8(9) . . ?
C59 C58 C63 117.7(11) . . ?
C63 C58 P2 118.5(9) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(14) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(14) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(13) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(18) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.5(15) . . ?
C62 C63 H63 119.3 . . ?

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
Ru1 P1 C28 C29 -38.4(10) . . . . ?
Ru1 P1 C28 C33 146.8(8) . . . . ?
Ru1 P1 C34 C35 -45.2(10) . . . . ?
Ru1 P1 C34 C39 133.4(8) . . . . ?
Ru1 P1 C40 C41 88.1(8) . . . . ?
Ru1 P1 C40 C45 -82.4(8) . . . . ?
Ru1 P2 C46 C47 -128.4(8) . . . . ?
Ru1 P2 C46 C51 49.2(10) . . . . ?
Ru1 P2 C52 C53 -153.1(8) . . . . ?
Ru1 P2 C52 C57 33.8(10) . . . . ?
Ru1 P2 C58 C59 -83.3(9) . . . . ?
Ru1 P2 C58 C63 84.4(9) . . . . ?
Ru1 N2 C3 C2 176.8(6) . . . . ?
Ru1 N2 C3 C4 -4.9(10) . . . . ?
Ru1 N3 C4 C3 -2.3(11) . . . . ?
Ru1 N3 C4 C5 177.1(8) . . . . ?
Ru1 N3 C8 C7 -179.1(8) . . . . ?
Ru1 N3 C8 C9 3.0(12) . . . . ?
Ru1 N4 N5 C11 -177.7(10) . . . . ?
Ru1 N4 N5 C21 7.3(16) . . . . ?
Ru1 N4 C9 C8 -3.9(11) . . . . ?
Ru1 N4 C9 C10 178.7(8) . . . . ?
P1 C28 C29 C30 -173.3(9) . . . . ?
P1 C28 C33 C32 173.7(8) . . . . ?
P1 C34 C35 C36 177.1(10) . . . . ?
P1 C34 C39 C38 -175.9(10) . . . . ?
P1 C40 C41 C42 -170.7(9) . . . . ?
P1 C40 C45 C44 172.4(8) . . . . ?
P2 C46 C47 C48 177.2(10) . . . . ?
P2 C46 C51 C50 -178.5(9) . . . . ?
P2 C52 C53 C54 -171.6(10) . . . . ?
P2 C52 C57 C56 171.6(9) . . . . ?
P2 C58 C59 C60 168.9(9) . . . . ?
P2 C58 C63 C62 -169.5(11) . . . . ?
O1 C17 C18 C19 -177.7(9) . . . . ?
O2 C24 C25 C26 -177.1(13) . . . . ?
N1 N2 C3 C2 -0.2(10) . . . . ?
N1 N2 C3 C4 178.1(8) . . . . ?
N1 C1 C2 C3 0.9(12) . . . . ?
N1 C14 C15 C16 -179.3(9) . . . . ?
N1 C14 C19 C18 178.5(9) . . . . ?
N2 N1 C1 C2 -1.1(12) . . . . ?
N2 N1 C1 C12 174.8(10) . . . . ?
N2 N1 C14 C15 120.0(10) . . . . ?
N2 N1 C14 C19 -59.2(13) . . . . ?
N2 C3 C4 N3 4.7(12) . . . . ?
N2 C3 C4 C5 -174.7(9) . . . . ?
N3 C4 C5 C6 1.0(16) . . . . ?
N3 C8 C9 N4 0.6(13) . . . . ?
N3 C8 C9 C10 177.1(12) . . . . ?
N4 N5 C11 C10 -0.7(16) . . . . ?
N4 N5 C11 C13 177.4(14) . . . . ?
N4 N5 C21 C22 -75.6(13) . . . . ?
N4 N5 C21 C26 110.8(12) . . . . ?
N4 C9 C10 C11 -0.6(15) . . . . ?
N5 N4 C9 C8 177.5(9) . . . . ?
N5 N4 C9 C10 0.2(12) . . . . ?
N5 C21 C22 C23 179.6(13) . . . . ?
N5 C21 C26 C25 177.9(12) . . . . ?
C1 N1 N2 Ru1 -174.8(8) . . . . ?
C1 N1 N2 C3 0.8(10) . . . . ?
C1 N1 C14 C15 -50.9(14) . . . . ?
C1 N1 C14 C19 129.9(11) . . . . ?
C1 C2 C3 N2 -0.5(12) . . . . ?
C1 C2 C3 C4 -178.4(11) . . . . ?
C2 C3 C4 N3 -177.5(11) . . . . ?
C2 C3 C4 C5 3.1(19) . . . . ?
C3 C4 C5 C6 -179.6(10) . . . . ?
C4 N3 C8 C7 -3.4(16) . . . . ?
C4 N3 C8 C9 178.7(9) . . . . ?
C4 C5 C6 C7 -1.6(18) . . . . ?
C5 C6 C7 C8 -0.2(18) . . . . ?
C6 C7 C8 N3 2.7(17) . . . . ?
C6 C7 C8 C9 -179.6(11) . . . . ?
C7 C8 C9 N4 -177.2(10) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 N3 C4 C3 -178.0(9) . . . . ?
C8 N3 C4 C5 1.4(15) . . . . ?
C8 C9 C10 C11 -177.1(13) . . . . ?
C9 N4 N5 C11 0.3(13) . . . . ?
C9 N4 N5 C21 -174.7(9) . . . . ?
C9 C10 C11 N5 0.8(16) . . . . ?
C9 C10 C11 C13 -177.2(16) . . . . ?
C11 N5 C21 C22 110.5(15) . . . . ?
C11 N5 C21 C26 -63.1(18) . . . . ?
C12 C1 C2 C3 -174.5(12) . . . . ?
C14 N1 N2 Ru1 13.1(14) . . . . ?
C14 N1 N2 C3 -171.2(8) . . . . ?
C14 N1 C1 C2 170.5(9) . . . . ?
C14 N1 C1 C12 -13.6(16) . . . . ?
C14 C15 C16 C17 2.2(17) . . . . ?
C15 C14 C19 C18 -0.7(15) . . . . ?
C15 C16 C17 O1 177.0(11) . . . . ?
C15 C16 C17 C18 -3.6(17) . . . . ?
C16 C17 C18 C19 2.8(16) . . . . ?
C17 C18 C19 C14 -0.6(15) . . . . ?
C19 C14 C15 C16 -0.1(16) . . . . ?
C20 O1 C17 C16 1.0(17) . . . . ?
C20 O1 C17 C18 -178.5(11) . . . . ?
C21 N5 C11 C10 173.6(11) . . . . ?
C21 N5 C11 C13 -8(2) . . . . ?
C21 C22 C23 C24 5(2) . . . . ?
C22 C21 C26 C25 4(2) . . . . ?
C22 C23 C24 O2 174.8(14) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C26 C21 C22 C23 -7(2) . . . . ?
C27 O2 C24 C23 174.1(15) . . . . ?
C27 O2 C24 C25 -10(2) . . . . ?
C28 P1 C34 C35 -174.6(9) . . . . ?
C28 P1 C34 C39 4.1(10) . . . . ?
C28 P1 C40 C41 -143.0(8) . . . . ?
C28 P1 C40 C45 46.5(9) . . . . ?
C28 C29 C30 C31 -1.4(18) . . . . ?
C29 C28 C33 C32 -1.0(16) . . . . ?
C29 C30 C31 C32 0.4(19) . . . . ?
C30 C31 C32 C33 0.3(19) . . . . ?
C31 C32 C33 C28 -0.1(17) . . . . ?
C33 C28 C29 C30 1.7(16) . . . . ?
C34 P1 C28 C29 91.0(9) . . . . ?
C34 P1 C28 C33 -83.8(9) . . . . ?
C34 P1 C40 C41 -40.7(9) . . . . ?
C34 P1 C40 C45 148.8(8) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C34 C39 C38 2.7(17) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C37 C38 C39 C34 -2(2) . . . . ?
C39 C34 C35 C36 -1.6(18) . . . . ?
C40 P1 C28 C29 -163.1(8) . . . . ?
C40 P1 C28 C33 22.2(10) . . . . ?
C40 P1 C34 C35 79.2(9) . . . . ?
C40 P1 C34 C39 -102.2(9) . . . . ?
C40 C41 C42 C43 -1.2(18) . . . . ?
C41 C40 C45 C44 1.6(15) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 1.6(18) . . . . ?
C43 C44 C45 C40 -2.6(17) . . . . ?
C45 C40 C41 C42 0.3(15) . . . . ?
C46 P2 C52 C53 75.1(10) . . . . ?
C46 P2 C52 C57 -98.0(9) . . . . ?
C46 P2 C58 C59 43.9(10) . . . . ?
C46 P2 C58 C63 -148.3(9) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C46 C51 C50 -0.9(17) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C49 C50 C51 C46 1(2) . . . . ?
C51 C46 C47 C48 -0.4(17) . . . . ?
C52 P2 C46 C47 3.3(10) . . . . ?
C52 P2 C46 C51 -179.2(9) . . . . ?
C52 P2 C58 C59 149.2(9) . . . . ?
C52 P2 C58 C63 -43.1(10) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C52 C57 C56 -1.7(16) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C57 -0.7(19) . . . . ?
C55 C56 C57 C52 1.3(18) . . . . ?
C57 C52 C53 C54 1.7(17) . . . . ?
C58 P2 C46 C47 110.6(9) . . . . ?
C58 P2 C46 C51 -71.9(10) . . . . ?
C58 P2 C52 C53 -31.6(10) . . . . ?
C58 P2 C52 C57 155.3(8) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C58 C63 C62 -1.1(19) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C60 C61 C62 C63 1(2) . . . . ?
C61 C62 C63 C58 0(2) . . . . ?
C63 C58 C59 C60 1.1(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.190 0.000 0.500 489.0 16.5 '2 Water'
2 -0.059 0.500 0.000 489.0 16.5 '2 Water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         17 Note
RESPONSE: The crystals for this complex are small and flaky, some 
diffraction spots cannot be collected.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_lrx_cyy_1_100k_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ggn2p
_database_code_depnum_ccdc_archive 'CCDC 2278192'
loop_
_audit_author_name
_audit_author_address
'yinyin chen'
;Sichuan University
China
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H43 Cl N5 P2 Ru, Cl, 2(H2 O)'
_chemical_formula_sum            'C49 H46 Cl2 N5 O2 P2 Ru'
_chemical_formula_weight         970.82
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8398(8)
_cell_length_b                   21.1962(19)
_cell_length_c                   19.7092(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.851(3)
_cell_angle_gamma                90
_cell_volume                     4928.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.973
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.8212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      138.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7514
_reflns_number_total             8644
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+21.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O4(H4A,H4B), O(HA,HB)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
  C24(H24), C25(H25), C26(H26), C29(H29), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53921(3) 0.64204(2) 0.38777(2) 0.01362(16) Uani 1 1 d . . . . .
P1 P 0.73610(10) 0.63735(5) 0.42138(6) 0.0172(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52656(9) 0.52676(5) 0.40524(6) 0.0205(3) Uani 1 1 d . . . . .
P3 P 0.34403(10) 0.64260(5) 0.34672(6) 0.0160(3) Uani 1 1 d . . . . .
Cl00 Cl 0.6205(3) 0.51310(17) 0.17663(19) 0.1142(10) Uani 1 1 d . . . . .
N4 N 0.5377(3) 0.73547(19) 0.39325(18) 0.0174(8) Uani 1 1 d . . . . .
N5 N 0.5000(3) 0.65611(18) 0.48521(19) 0.0166(8) Uani 1 1 d . . . . .
O4 O 0.8574(6) 0.4764(4) 0.1295(3) 0.089(2) Uani 1 1 d G . . . .
H4A H 0.9155 0.4582 0.1515 0.133 Uiso 1 1 d G U . . .
H4B H 0.8575 0.5164 0.1394 0.133 Uiso 1 1 d G U . . .
O O 0.4568(9) 0.5401(3) 0.0567(3) 0.132(4) Uani 1 1 d G U . . .
HA H 0.3885 0.5368 0.0370 0.197 Uiso 1 1 d G U . . .
HB H 0.4505 0.5670 0.0895 0.197 Uiso 1 1 d G U . . .
N1 N 0.6200(4) 0.64374(19) 0.2334(2) 0.0206(9) Uani 1 1 d . . . . .
H1 H 0.6236 0.6030 0.2256 0.025 Uiso 1 1 calc R U . . .
N2 N 0.5837(3) 0.66863(18) 0.2902(2) 0.0188(8) Uani 1 1 d . . . . .
N3 N 0.4833(3) 0.6211(2) 0.5398(2) 0.0183(8) Uani 1 1 d . . . . .
C1 C 0.8132(4) 0.5691(2) 0.3922(2) 0.0195(10) Uani 1 1 d . . . . .
C2 C 0.7695(4) 0.5342(2) 0.3372(2) 0.0222(10) Uani 1 1 d . . . . .
H2 H 0.6955 0.5430 0.3169 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8333(4) 0.4863(2) 0.3112(3) 0.0252(11) Uani 1 1 d . . . . .
H3A H 0.8035 0.4629 0.2727 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9406(4) 0.4727(2) 0.3416(3) 0.0267(11) Uani 1 1 d . . . . .
H4 H 0.9839 0.4397 0.3242 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9842(4) 0.5072(2) 0.3972(3) 0.0264(11) Uani 1 1 d . . . . .
H5 H 1.0577 0.4980 0.4179 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9212(4) 0.5549(2) 0.4225(3) 0.0244(10) Uani 1 1 d . . . . .
H6 H 0.9513 0.5783 0.4610 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8167(4) 0.7030(3) 0.3882(3) 0.0272(11) Uani 1 1 d . . . . .
C8 C 0.8033(5) 0.7642(3) 0.4135(3) 0.0356(13) Uani 1 1 d . . . . .
H8 H 0.7538 0.7714 0.4482 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8630(6) 0.8148(3) 0.3877(4) 0.0523(19) Uani 1 1 d . . . . .
H9 H 0.8551 0.8560 0.4056 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9333(6) 0.8046(4) 0.3363(4) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.9742 0.8388 0.3191 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9442(5) 0.7444(4) 0.3100(4) 0.0514(18) Uani 1 1 d . . . . .
H11 H 0.9912 0.7376 0.2740 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8867(5) 0.6943(3) 0.3361(3) 0.0351(13) Uani 1 1 d . . . . .
H12 H 0.8953 0.6532 0.3179 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7731(4) 0.6366(2) 0.5135(3) 0.0192(10) Uani 1 1 d . . . . .
C14 C 0.7292(4) 0.5856(2) 0.5486(2) 0.0218(10) Uani 1 1 d . . . . .
H14 H 0.6862 0.5540 0.5240 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7481(4) 0.5810(2) 0.6190(3) 0.0273(11) Uani 1 1 d . . . . .
H15 H 0.7182 0.5463 0.6423 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8104(5) 0.6270(3) 0.6548(3) 0.0294(12) Uani 1 1 d . . . . .
H16 H 0.8225 0.6243 0.7030 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8554(4) 0.6770(3) 0.6207(3) 0.0303(12) Uani 1 1 d . . . . .
H17 H 0.8993 0.7082 0.6455 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8365(4) 0.6816(2) 0.5505(3) 0.0250(11) Uani 1 1 d . . . . .
H18 H 0.8674 0.7161 0.5275 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5630(4) 0.7709(2) 0.3392(2) 0.0187(9) Uani 1 1 d . . . . .
C20 C 0.5923(4) 0.7323(2) 0.2826(2) 0.0204(10) Uani 1 1 d . . . . .
C21 C 0.6339(4) 0.7460(2) 0.2197(2) 0.0236(10) Uani 1 1 d . . . . .
H21 H 0.6477 0.7866 0.2018 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6505(4) 0.6888(2) 0.1894(3) 0.0252(11) Uani 1 1 d . . . . .
C23 C 0.6948(5) 0.6715(3) 0.1234(3) 0.0359(13) Uani 1 1 d . . . . .
H23A H 0.7758 0.6618 0.1309 0.054 Uiso 1 1 calc R U . . .
H23B H 0.6835 0.7068 0.0915 0.054 Uiso 1 1 calc R U . . .
H23C H 0.6541 0.6344 0.1045 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5593(5) 0.8364(2) 0.3424(3) 0.0256(11) Uani 1 1 d . . . . .
H24 H 0.5758 0.8611 0.3042 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5313(5) 0.8650(2) 0.4018(3) 0.0285(12) Uani 1 1 d . . . . .
H25 H 0.5292 0.9097 0.4047 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5059(5) 0.8282(2) 0.4578(3) 0.0271(11) Uani 1 1 d . . . . .
H26 H 0.4860 0.8474 0.4987 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5105(4) 0.7630(2) 0.4519(2) 0.0202(10) Uani 1 1 d . . . . .
C28 C 0.4904(4) 0.7164(2) 0.5046(2) 0.0190(9) Uani 1 1 d . . . . .
C29 C 0.4647(4) 0.7191(2) 0.5727(2) 0.0230(10) Uani 1 1 d . . . . .
H29 H 0.4522 0.7557 0.5987 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4616(4) 0.6571(2) 0.5938(2) 0.0203(10) Uani 1 1 d . . . . .
C31 C 0.4429(5) 0.6278(3) 0.6606(3) 0.0308(12) Uani 1 1 d . . . . .
H31A H 0.3751 0.6011 0.6556 0.046 Uiso 1 1 calc R U . . .
H31B H 0.4325 0.6610 0.6941 0.046 Uiso 1 1 calc R U . . .
H31C H 0.5088 0.6020 0.6760 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2947(4) 0.7097(2) 0.2932(2) 0.0200(10) Uani 1 1 d . . . . .
C33 C 0.2561(5) 0.7015(3) 0.2249(3) 0.0286(11) Uani 1 1 d . . . . .
H33 H 0.2601 0.6610 0.2044 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2118(5) 0.7520(3) 0.1867(3) 0.0380(14) Uani 1 1 d . . . . .
H34 H 0.1867 0.7461 0.1400 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2038(5) 0.8111(3) 0.2162(3) 0.0378(14) Uani 1 1 d . . . . .
H35 H 0.1702 0.8451 0.1904 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2444(5) 0.8205(3) 0.2828(3) 0.0323(12) Uani 1 1 d . . . . .
H36 H 0.2405 0.8611 0.3028 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2909(4) 0.7705(2) 0.3207(3) 0.0244(10) Uani 1 1 d . . . . .
H37 H 0.3209 0.7776 0.3663 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2949(4) 0.5768(2) 0.2931(2) 0.0224(10) Uani 1 1 d . . . . .
C39 C 0.3723(5) 0.5430(2) 0.2572(3) 0.0282(11) Uani 1 1 d . . . . .
H39 H 0.4510 0.5522 0.2643 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3352(6) 0.4968(3) 0.2121(3) 0.0412(15) Uani 1 1 d . . . . .
H40 H 0.3886 0.4735 0.1889 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2216(7) 0.4838(3) 0.2001(3) 0.0528(19) Uani 1 1 d . . . . .
H41 H 0.1967 0.4525 0.1677 0.063 Uiso 1 1 calc R U . . .
C42 C 0.1428(6) 0.5167(3) 0.2354(3) 0.0444(16) Uani 1 1 d . . . . .
H42 H 0.0642 0.5076 0.2277 0.053 Uiso 1 1 calc R U . . .
C43 C 0.1805(4) 0.5629(3) 0.2817(3) 0.0291(11) Uani 1 1 d . . . . .
H43 H 0.1272 0.5853 0.3060 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2487(4) 0.6424(2) 0.4153(2) 0.0197(10) Uani 1 1 d . . . . .
C45 C 0.2616(4) 0.5915(2) 0.4604(2) 0.0221(10) Uani 1 1 d . . . . .
H45 H 0.3119 0.5581 0.4517 0.027 Uiso 1 1 calc R U . . .
C46 C 0.2011(4) 0.5895(2) 0.5180(3) 0.0248(11) Uani 1 1 d . . . . .
H46 H 0.2100 0.5547 0.5483 0.030 Uiso 1 1 calc R U . . .
C47 C 0.1285(4) 0.6378(2) 0.5311(3) 0.0267(11) Uani 1 1 d . . . . .
H47 H 0.0884 0.6368 0.5708 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1142(5) 0.6880(3) 0.4863(3) 0.0314(12) Uani 1 1 d . . . . .
H48 H 0.0637 0.7212 0.4951 0.038 Uiso 1 1 calc R U . . .
C49 C 0.1734(4) 0.6899(2) 0.4283(3) 0.0266(11) Uani 1 1 d . . . . .
H49 H 0.1620 0.7241 0.3973 0.032 Uiso 1 1 calc R U . . .
H3 H 0.491(4) 0.582(3) 0.538(2) 0.010(12) Uiso 1 1 d . . . . .


_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 P1 2.3709(12) . ?
Ru1 Cl2 2.4738(11) . ?
Ru1 P3 2.3831(12) . ?
Ru1 N4 1.983(4) . ?
Ru1 N5 2.035(4) . ?
Ru1 N2 2.114(4) . ?
P1 C1 1.830(5) . ?
P1 C7 1.839(5) . ?
P1 C13 1.832(5) . ?
P3 C32 1.836(5) . ?
P3 C38 1.816(5) . ?
P3 C44 1.832(5) . ?
N4 C19 1.356(6) . ?
N4 C27 1.358(6) . ?
N5 N3 1.336(6) . ?
N5 C28 1.342(6) . ?
O4 H4A 0.8700 . ?
O4 H4B 0.8696 . ?
O HA 0.8700 . ?
O HB 0.8704 . ?
N1 H1 0.8800 . ?
N1 N2 1.339(6) . ?
N1 C22 1.360(6) . ?
N2 C20 1.362(6) . ?
N3 C30 1.352(7) . ?
N3 H3 0.83(5) . ?
C1 C2 1.377(7) . ?
C1 C6 1.398(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(8) . ?
C7 C12 1.387(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(7) . ?
C13 C18 1.383(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.450(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.402(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(7) . ?
C22 C23 1.489(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(7) . ?
C27 C28 1.467(7) . ?
C28 C29 1.403(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(7) . ?
C30 C31 1.488(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.396(7) . ?
C32 C37 1.402(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(7) . ?
C38 C43 1.386(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(7) . ?
C44 C49 1.383(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(7) . ?
C49 H49 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
P1 Ru1 Cl2 89.39(4) . . ?
P1 Ru1 P3 175.82(4) . . ?
P3 Ru1 Cl2 89.07(4) . . ?
N4 Ru1 P1 92.29(11) . . ?
N4 Ru1 Cl2 167.86(11) . . ?
N4 Ru1 P3 90.03(11) . . ?
N4 Ru1 N5 78.38(15) . . ?
N4 Ru1 N2 77.73(15) . . ?
N5 Ru1 P1 92.27(11) . . ?
N5 Ru1 Cl2 89.55(11) . . ?
N5 Ru1 P3 91.60(11) . . ?
N5 Ru1 N2 156.05(16) . . ?
N2 Ru1 P1 87.16(11) . . ?
N2 Ru1 Cl2 114.37(11) . . ?
N2 Ru1 P3 89.94(11) . . ?
C1 P1 Ru1 116.77(16) . . ?
C1 P1 C7 101.5(2) . . ?
C1 P1 C13 102.8(2) . . ?
C7 P1 Ru1 113.35(16) . . ?
C13 P1 Ru1 115.09(16) . . ?
C13 P1 C7 105.7(2) . . ?
C32 P3 Ru1 116.81(16) . . ?
C38 P3 Ru1 116.58(17) . . ?
C38 P3 C32 100.9(2) . . ?
C38 P3 C44 103.9(2) . . ?
C44 P3 Ru1 112.92(16) . . ?
C44 P3 C32 103.9(2) . . ?
C19 N4 Ru1 120.4(3) . . ?
C19 N4 C27 121.0(4) . . ?
C27 N4 Ru1 118.6(3) . . ?
N3 N5 Ru1 137.7(3) . . ?
N3 N5 C28 106.1(4) . . ?
C28 N5 Ru1 116.1(3) . . ?
H4A O4 H4B 109.5 . . ?
HA O HB 104.5 . . ?
N2 N1 H1 123.9 . . ?
N2 N1 C22 112.2(4) . . ?
C22 N1 H1 123.9 . . ?
N1 N2 Ru1 141.0(3) . . ?
N1 N2 C20 105.5(4) . . ?
C20 N2 Ru1 113.0(3) . . ?
N5 N3 C30 111.8(4) . . ?
N5 N3 H3 120(3) . . ?
C30 N3 H3 128(3) . . ?
C2 C1 P1 120.5(4) . . ?
C2 C1 C6 119.4(4) . . ?
C6 C1 P1 119.9(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 119.8(4) . . ?
C12 C7 P1 121.5(4) . . ?
C12 C7 C8 118.6(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(6) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 115.3(4) . . ?
C18 C13 P1 126.1(4) . . ?
C18 C13 C14 118.5(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.9(5) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N4 C19 C20 112.0(4) . . ?
N4 C19 C24 120.5(4) . . ?
C24 C19 C20 127.4(4) . . ?
N2 C20 C19 116.7(4) . . ?
N2 C20 C21 109.7(4) . . ?
C21 C20 C19 133.5(4) . . ?
C20 C21 H21 127.0 . . ?
C22 C21 C20 105.9(4) . . ?
C22 C21 H21 127.0 . . ?
N1 C22 C21 106.7(4) . . ?
N1 C22 C23 121.1(5) . . ?
C21 C22 C23 132.2(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24 120.5 . . ?
C25 C24 C19 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.3(5) . . ?
C27 C26 H26 120.9 . . ?
N4 C27 C26 120.9(4) . . ?
N4 C27 C28 112.2(4) . . ?
C26 C27 C28 126.9(4) . . ?
N5 C28 C27 114.7(4) . . ?
N5 C28 C29 110.0(4) . . ?
C29 C28 C27 135.4(4) . . ?
C28 C29 H29 127.3 . . ?
C30 C29 C28 105.3(4) . . ?
C30 C29 H29 127.3 . . ?
N3 C30 C29 106.8(4) . . ?
N3 C30 C31 120.8(5) . . ?
C29 C30 C31 132.4(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P3 121.4(4) . . ?
C33 C32 C37 118.0(4) . . ?
C37 C32 P3 120.6(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.4(5) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 P3 119.7(4) . . ?
C43 C38 P3 121.2(4) . . ?
C43 C38 C39 118.9(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 H42 120.3 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C45 C44 P3 115.5(4) . . ?
C49 C44 P3 125.6(4) . . ?
C49 C44 C45 118.7(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 120.6(5) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?

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
Ru1 P1 C1 C2 20.3(4) . . . . ?
Ru1 P1 C1 C6 -164.6(3) . . . . ?
Ru1 P1 C7 C8 69.9(4) . . . . ?
Ru1 P1 C7 C12 -106.8(4) . . . . ?
Ru1 P1 C13 C14 60.2(4) . . . . ?
Ru1 P1 C13 C18 -118.2(4) . . . . ?
Ru1 P3 C32 C33 115.0(4) . . . . ?
Ru1 P3 C32 C37 -67.5(4) . . . . ?
Ru1 P3 C38 C39 -23.9(5) . . . . ?
Ru1 P3 C38 C43 162.3(4) . . . . ?
Ru1 P3 C44 C45 -58.2(4) . . . . ?
Ru1 P3 C44 C49 116.7(4) . . . . ?
Ru1 N4 C19 C20 -1.7(5) . . . . ?
Ru1 N4 C19 C24 178.4(4) . . . . ?
Ru1 N4 C27 C26 -178.6(4) . . . . ?
Ru1 N4 C27 C28 2.4(5) . . . . ?
Ru1 N5 N3 C30 178.2(4) . . . . ?
Ru1 N5 C28 C27 -0.3(5) . . . . ?
Ru1 N5 C28 C29 -179.3(3) . . . . ?
Ru1 N2 C20 C19 -3.9(5) . . . . ?
Ru1 N2 C20 C21 173.6(3) . . . . ?
P1 C1 C2 C3 173.7(4) . . . . ?
P1 C1 C6 C5 -174.2(4) . . . . ?
P1 C7 C8 C9 -178.9(5) . . . . ?
P1 C7 C12 C11 177.9(5) . . . . ?
P1 C13 C14 C15 -177.8(4) . . . . ?
P1 C13 C18 C17 177.6(4) . . . . ?
P3 C32 C33 C34 175.4(4) . . . . ?
P3 C32 C37 C36 -174.0(4) . . . . ?
P3 C38 C39 C40 -174.4(4) . . . . ?
P3 C38 C43 C42 173.4(4) . . . . ?
P3 C44 C45 C46 174.0(4) . . . . ?
P3 C44 C49 C48 -172.8(4) . . . . ?
N4 C19 C20 N2 3.7(6) . . . . ?
N4 C19 C20 C21 -173.0(5) . . . . ?
N4 C19 C24 C25 1.0(7) . . . . ?
N4 C27 C28 N5 -1.3(6) . . . . ?
N4 C27 C28 C29 177.3(5) . . . . ?
N5 N3 C30 C29 -0.1(5) . . . . ?
N5 N3 C30 C31 -178.6(4) . . . . ?
N5 C28 C29 C30 1.1(5) . . . . ?
N1 N2 C20 C19 -177.1(4) . . . . ?
N1 N2 C20 C21 0.4(5) . . . . ?
N2 N1 C22 C21 0.5(6) . . . . ?
N2 N1 C22 C23 179.2(5) . . . . ?
N2 C20 C21 C22 -0.1(6) . . . . ?
N3 N5 C28 C27 177.7(4) . . . . ?
N3 N5 C28 C29 -1.2(5) . . . . ?
C1 P1 C7 C8 -164.1(4) . . . . ?
C1 P1 C7 C12 19.2(5) . . . . ?
C1 P1 C13 C14 -67.8(4) . . . . ?
C1 P1 C13 C18 113.8(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
C7 P1 C1 C2 -103.5(4) . . . . ?
C7 P1 C1 C6 71.6(4) . . . . ?
C7 P1 C13 C14 -173.9(4) . . . . ?
C7 P1 C13 C18 7.8(5) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C8 C7 C12 C11 1.2(8) . . . . ?
C8 C9 C10 C11 0.4(10) . . . . ?
C9 C10 C11 C12 -1.4(10) . . . . ?
C10 C11 C12 C7 0.6(9) . . . . ?
C12 C7 C8 C9 -2.1(8) . . . . ?
C13 P1 C1 C2 147.2(4) . . . . ?
C13 P1 C1 C6 -37.6(4) . . . . ?
C13 P1 C7 C8 -57.1(5) . . . . ?
C13 P1 C7 C12 126.2(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C13 C18 C17 -0.7(7) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 -0.1(8) . . . . ?
C18 C13 C14 C15 0.7(7) . . . . ?
C19 N4 C27 C26 1.2(7) . . . . ?
C19 N4 C27 C28 -177.8(4) . . . . ?
C19 C20 C21 C22 176.8(5) . . . . ?
C19 C24 C25 C26 -0.6(8) . . . . ?
C20 C19 C24 C25 -178.8(5) . . . . ?
C20 C21 C22 N1 -0.2(6) . . . . ?
C20 C21 C22 C23 -178.8(6) . . . . ?
C22 N1 N2 Ru1 -170.5(4) . . . . ?
C22 N1 N2 C20 -0.5(5) . . . . ?
C24 C19 C20 N2 -176.4(5) . . . . ?
C24 C19 C20 C21 6.8(9) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 N4 -0.7(8) . . . . ?
C25 C26 C27 C28 178.1(5) . . . . ?
C26 C27 C28 N5 179.8(5) . . . . ?
C26 C27 C28 C29 -1.6(9) . . . . ?
C27 N4 C19 C20 178.5(4) . . . . ?
C27 N4 C19 C24 -1.3(7) . . . . ?
C27 C28 C29 C30 -177.5(5) . . . . ?
C28 N5 N3 C30 0.8(5) . . . . ?
C28 C29 C30 N3 -0.6(5) . . . . ?
C28 C29 C30 C31 177.6(5) . . . . ?
C32 P3 C38 C39 103.7(4) . . . . ?
C32 P3 C38 C43 -70.1(4) . . . . ?
C32 P3 C44 C45 174.2(4) . . . . ?
C32 P3 C44 C49 -10.9(5) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C33 C32 C37 C36 3.7(7) . . . . ?
C33 C34 C35 C36 2.8(9) . . . . ?
C34 C35 C36 C37 -1.4(9) . . . . ?
C35 C36 C37 C32 -1.9(8) . . . . ?
C37 C32 C33 C34 -2.2(8) . . . . ?
C38 P3 C32 C33 -12.5(5) . . . . ?
C38 P3 C32 C37 165.1(4) . . . . ?
C38 P3 C44 C45 69.0(4) . . . . ?
C38 P3 C44 C49 -116.1(5) . . . . ?
C38 C39 C40 C41 1.5(9) . . . . ?
C39 C38 C43 C42 -0.5(8) . . . . ?
C39 C40 C41 C42 -1.7(10) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C41 C42 C43 C38 0.2(9) . . . . ?
C43 C38 C39 C40 -0.4(8) . . . . ?
C44 P3 C32 C33 -120.0(4) . . . . ?
C44 P3 C32 C37 57.6(4) . . . . ?
C44 P3 C38 C39 -148.9(4) . . . . ?
C44 P3 C38 C43 37.3(5) . . . . ?
C44 C45 C46 C47 -0.3(7) . . . . ?
C45 C44 C49 C48 2.0(8) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 C44 -1.2(8) . . . . ?
C49 C44 C45 C46 -1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT601_mo_lrx_cyy_1_100k_0m_a 
;
PROBLEM:  Unit Cell Contains Solvent Accessible VOIDS of . 363 Ang**3
RESPONSE: we believe these voids contain disordered water molecules,  that 
cannot be located exactly.
;
_vrf_PLAT420_mo_lrx_cyy_1_100k_0m_a 
;
PROBLEM:  D-H Bond Without Acceptor O --Ha . Please Check
RESPONSE: The water molecules are highly disordered.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_lrx_cyy_2_120k_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ggn5s
_database_code_depnum_ccdc_archive 'CCDC 2278195'
loop_
_audit_author_name
_audit_author_address
'yinyin chen'
;Sichuan University
China
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H49 F6 N5 P2 Ru, Cl, 2(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C69 H63 Cl5 F6 N5 O P2 Ru'
_chemical_formula_weight         1432.50
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5849(7)
_cell_length_b                   13.4625(10)
_cell_length_c                   22.7608(16)
_cell_angle_alpha                103.721(3)
_cell_angle_beta                 95.440(2)
_cell_angle_gamma                101.016(2)
_cell_volume                     3348.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.666
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.9207.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65880
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10295
_reflns_number_total             11738
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11738
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+6.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F2A \\sim F2 \\sim C02B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
F2A \\sim F2 \\sim F00P \\sim F00X: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(F2A) = Uanis(F2)
Uanis(F2) = Uanis(F2A) = Uanis(F00P)
4. Others
 Sof(F2A)=1-FVAR(1)
 Sof(F2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C02C(H02N,H02O), C02E(H02E,H02F), C02F(H02G,H02H), C02H(H02L,H02M)
5.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C00V(H00V), C00U(H00U), C00S(H00S), C00R(H00R), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01V(H01W), C01W(H01X), C01Y(H01Z), C01Z(H01), C02A(H02A), C011(H011),
 C012(H012), C013(H013), C015(H015), C016(H016), C018(H018), C019(H019),
 C020(H020), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C029(H029)
5.c Idealised Me refined as rotating group:
 C01U(H01A,H01U,H01V), C01X(H01Y,H,HA), C02D(H02B,H02C,H02D), C02G(H02I,H02J,
 H02K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ru01 Ru 0.37546(2) 0.76397(2) 0.26814(2) 0.01568(9) Uani 1 1 d . U . . .
P02 P 0.55485(7) 0.72793(6) 0.23738(4) 0.01805(18) Uani 1 1 d . U . . .
P03 P 0.19273(7) 0.80779(6) 0.28300(4) 0.01776(17) Uani 1 1 d . U . . .
Cl04 Cl 0.37961(10) 0.33928(8) 0.39679(5) 0.0412(2) Uani 1 1 d . . . . .
Cl05 Cl 1.00745(15) 0.76852(13) 0.54241(8) 0.0809(4) Uani 1 1 d . U . . .
Cl06 Cl 0.80525(15) 0.43584(13) 0.48587(10) 0.0940(6) Uani 1 1 d . U . . .
Cl1 Cl 0.74450(18) 0.5904(2) 0.42442(9) 0.1313(10) Uani 1 1 d . U . . .
Cl Cl 1.0178(2) 0.73870(17) 0.66400(10) 0.1200(8) Uani 1 1 d . U . . .
F009 F 0.4878(2) 1.1681(2) 0.07912(11) 0.0451(6) Uani 1 1 d . U . . .
F00X F 0.2611(3) 0.6422(3) -0.04379(15) 0.0914(12) Uani 1 1 d . U . . .
F00P F 0.0786(3) 0.5843(3) -0.05343(13) 0.0827(9) Uani 1 1 d . U . . .
F00E F 0.3267(3) 1.0517(2) 0.05364(11) 0.0587(8) Uani 1 1 d . U . . .
F00D F 0.3271(3) 1.2072(2) 0.10448(12) 0.0581(7) Uani 1 1 d . U . . .
N00A N 0.4115(2) 0.7388(2) 0.35329(12) 0.0210(6) Uani 1 1 d . U . . .
N00G N 0.2428(2) 0.5226(2) 0.20729(13) 0.0236(6) Uani 1 1 d . U . . .
N00F N 0.4946(2) 1.0144(2) 0.31873(12) 0.0223(6) Uani 1 1 d . U . . .
N00C N 0.3041(2) 0.6053(2) 0.25381(12) 0.0198(5) Uani 1 1 d . U . . .
N00B N 0.4608(2) 0.9132(2) 0.32293(12) 0.0193(5) Uani 1 1 d . U . . .
C00Z C 0.5584(3) 1.0180(3) 0.41378(16) 0.0282(8) Uani 1 1 d . U . . .
H00Z H 0.593701 1.040339 0.455475 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.0701(3) 0.6966(3) 0.28025(15) 0.0239(7) Uani 1 1 d . U . . .
C00W C 0.3162(3) 0.5666(3) 0.30292(15) 0.0229(7) Uani 1 1 d . U . . .
C00V C 0.1735(3) 0.8883(3) 0.17912(15) 0.0258(7) Uani 1 1 d . U . . .
H00V H 0.239155 0.858988 0.167949 0.031 Uiso 1 1 calc R U . . .
C00U C 0.4875(3) 0.9848(3) 0.20841(16) 0.0242(7) Uani 1 1 d . U . . .
H00U H 0.521298 0.925468 0.207229 0.029 Uiso 1 1 calc R U . . .
C00T C 0.2269(3) 0.5311(3) 0.14605(15) 0.0248(7) Uani 1 1 d . U . . .
C00S C 0.1674(3) 0.6037(3) 0.13122(16) 0.0290(8) Uani 1 1 d . U . . .
H00S H 0.135938 0.647557 0.161837 0.035 Uiso 1 1 calc R U . . .
C00R C 0.4145(3) 1.1294(3) 0.26583(16) 0.0260(7) Uani 1 1 d . U . . .
H00R H 0.398539 1.168577 0.303552 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.4729(3) 0.8191(3) 0.39969(15) 0.0231(7) Uani 1 1 d . U . . .
C00O C 0.1267(3) 0.8751(3) 0.23157(15) 0.0231(7) Uani 1 1 d . U . . .
C00N C 0.4990(3) 0.9164(3) 0.38140(14) 0.0220(7) Uani 1 1 d . U . . .
C00M C 0.3789(3) 0.6402(3) 0.35972(16) 0.0241(7) Uani 1 1 d . U . . .
C00L C 0.4648(3) 1.0430(3) 0.26377(15) 0.0224(7) Uani 1 1 d . U . . .
O00K O -0.1002(3) 0.1689(2) 0.09722(15) 0.0510(8) Uani 1 1 d . U . . .
C00J C 0.5953(3) 0.7524(3) 0.16504(15) 0.0219(7) Uani 1 1 d . U . . .
C00I C 0.1962(3) 0.9014(3) 0.35750(14) 0.0194(6) Uani 1 1 d . U . . .
C00H C 0.6894(3) 0.8023(3) 0.29173(14) 0.0207(7) Uani 1 1 d . U . . .
C01A C 0.5557(3) 1.0789(3) 0.37373(16) 0.0287(8) Uani 1 1 d . U . . .
C01B C 0.8142(3) 0.9734(3) 0.34327(17) 0.0305(8) Uani 1 1 d . U . . .
H01B H 0.833643 1.046994 0.348164 0.037 Uiso 1 1 calc R U . . .
C01C C 0.4609(3) 1.0136(3) 0.15552(16) 0.0267(7) Uani 1 1 d . U . . .
H01C H 0.476043 0.974071 0.117690 0.032 Uiso 1 1 calc R U . . .
C01D C 0.8794(3) 0.9288(3) 0.37960(16) 0.0310(8) Uani 1 1 d . U . . .
H01D H 0.942912 0.971559 0.409918 0.037 Uiso 1 1 calc R U . . .
C01E C 0.2304(3) 1.0079(3) 0.36168(16) 0.0273(7) Uani 1 1 d . U . . .
H01E H 0.247410 1.029914 0.326159 0.033 Uiso 1 1 calc R U . . .
C01F C 0.1243(3) 0.9442(3) 0.14296(16) 0.0314(8) Uani 1 1 d . U . . .
H01F H 0.156059 0.951878 0.106914 0.038 Uiso 1 1 calc R U . . .
C01G C 0.2402(3) 1.0825(3) 0.41663(18) 0.0353(9) Uani 1 1 d . U . . .
H01G H 0.264819 1.154820 0.418665 0.042 Uiso 1 1 calc R U . . .
C01H C 0.2609(3) 0.4600(3) 0.28793(17) 0.0286(8) Uani 1 1 d . U . . .
H01H H 0.256754 0.415018 0.314489 0.034 Uiso 1 1 calc R U . . .
C01I C 0.5719(3) 0.5282(3) 0.16780(18) 0.0295(8) Uani 1 1 d . U . . .
H01I H 0.571936 0.557079 0.133572 0.035 Uiso 1 1 calc R U . . .
C01J C -0.0285(3) 0.6644(3) 0.23490(17) 0.0320(8) Uani 1 1 d . U . . .
H01J H -0.037446 0.703594 0.205780 0.038 Uiso 1 1 calc R U . . .
C01K C 0.5071(3) 0.7403(3) 0.11589(16) 0.0285(8) Uani 1 1 d . U . . .
H01K H 0.425743 0.724275 0.120883 0.034 Uiso 1 1 calc R U . . .
C01L C 0.2142(3) 1.0515(3) 0.46844(17) 0.0353(9) Uani 1 1 d . U . . .
H01L H 0.218194 1.102485 0.505899 0.042 Uiso 1 1 calc R U . . .
C01M C 0.1538(4) 0.6123(3) 0.07154(17) 0.0370(9) Uani 1 1 d . U . . .
H01M H 0.114401 0.663155 0.061558 0.044 Uiso 1 1 calc R U . . .
C01N C 0.8516(3) 0.8224(3) 0.37156(16) 0.0317(8) Uani 1 1 d . U . . .
H01N H 0.897231 0.791446 0.396067 0.038 Uiso 1 1 calc R U . . .
C01O C 0.0803(3) 0.6362(3) 0.32174(18) 0.0294(8) Uani 1 1 d . U . . .
H01O H 0.147997 0.655740 0.352452 0.035 Uiso 1 1 calc R U . . .
C01P C 0.2717(3) 0.4657(3) 0.10108(18) 0.0357(9) Uani 1 1 d . U . . .
H01P H 0.312802 0.415837 0.110971 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.5681(3) 0.4406(3) 0.2665(2) 0.0377(9) Uani 1 1 d . U . . .
H01Q H 0.565608 0.410106 0.300061 0.045 Uiso 1 1 calc R U . . .
C01R C 0.5766(3) 0.3811(3) 0.2092(2) 0.0423(10) Uani 1 1 d . U . . .
H01R H 0.582026 0.310014 0.203757 0.051 Uiso 1 1 calc R U . . .
C01S C 0.4110(3) 0.6190(3) 0.41504(17) 0.0325(8) Uani 1 1 d . U . . .
H01S H 0.389851 0.549905 0.419722 0.039 Uiso 1 1 calc R U . . .
C01T C 0.5373(4) 0.7514(3) 0.05996(17) 0.0368(9) Uani 1 1 d . U . . .
H01T H 0.476788 0.743137 0.026848 0.044 Uiso 1 1 calc R U . . .
C01U C 0.1375(4) 0.3337(3) 0.1881(2) 0.0405(10) Uani 1 1 d . U . . .
H01A H 0.065460 0.348120 0.168801 0.061 Uiso 1 1 calc R U . . .
H01U H 0.115548 0.284972 0.213115 0.061 Uiso 1 1 calc R U . . .
H01V H 0.181134 0.302312 0.156373 0.061 Uiso 1 1 calc R U . . .
C01V C 0.6555(4) 0.7745(3) 0.05234(18) 0.0387(9) Uani 1 1 d . U . . .
H01W H 0.676248 0.782568 0.014075 0.046 Uiso 1 1 calc R U . . .
C01W C 0.7429(4) 0.7859(3) 0.10012(18) 0.0386(9) Uani 1 1 d . U . . .
H01X H 0.824086 0.801549 0.094710 0.046 Uiso 1 1 calc R U . . .
C01X C 0.6135(4) 1.1908(3) 0.38124(19) 0.0401(10) Uani 1 1 d . U . . .
H01Y H 0.649819 1.197821 0.344822 0.060 Uiso 1 1 calc R U . . .
H H 0.675039 1.214785 0.417269 0.060 Uiso 1 1 calc R U . . .
HA H 0.553736 1.233572 0.386550 0.060 Uiso 1 1 calc R U . . .
C01Y C 0.0293(3) 0.9176(3) 0.24658(17) 0.0325(8) Uani 1 1 d . U . . .
H01Z H -0.004850 0.907527 0.281642 0.039 Uiso 1 1 calc R U . . .
C01Z C 0.5773(3) 0.4238(3) 0.1603(2) 0.0393(9) Uani 1 1 d . U . . .
H01 H 0.581612 0.381861 0.120947 0.047 Uiso 1 1 calc R U . . .
C02A C -0.1034(4) 0.5174(3) 0.2737(2) 0.0511(12) Uani 1 1 d . U . . .
H02A H -0.162611 0.456552 0.271327 0.061 Uiso 1 1 calc R U . . .
C02B C 0.1821(5) 0.5609(5) -0.03727(19) 0.0635(14) Uani 1 1 d . U . . .
C02C C 0.6923(5) 0.5031(4) 0.4671(2) 0.0668(14) Uani 1 1 d . U . . .
H02N H 0.620944 0.451281 0.443274 0.080 Uiso 1 1 calc R U . . .
H02O H 0.669380 0.542189 0.505206 0.080 Uiso 1 1 calc R U . . .
C02D C -0.2115(5) 0.1830(5) 0.1800(3) 0.0716(16) Uani 1 1 d . U . . .
H02B H -0.193333 0.259730 0.189205 0.107 Uiso 1 1 calc R U . . .
H02C H -0.150387 0.160561 0.203354 0.107 Uiso 1 1 calc R U . . .
H02D H -0.289313 0.158461 0.191401 0.107 Uiso 1 1 calc R U . . .
C02E C -0.0960(5) 0.1339(5) 0.0345(3) 0.0692(15) Uani 1 1 d . U . . .
H02E H -0.152184 0.162287 0.011079 0.083 Uiso 1 1 calc R U . . .
H02F H -0.119455 0.056432 0.021284 0.083 Uiso 1 1 calc R U . . .
C02F C -0.2135(5) 0.1381(5) 0.1137(3) 0.0729(16) Uani 1 1 d . U . . .
H02G H -0.236643 0.060706 0.103897 0.087 Uiso 1 1 calc R U . . .
H02H H -0.273126 0.162809 0.090007 0.087 Uiso 1 1 calc R U . . .
C02G C 0.0279(5) 0.1702(6) 0.0225(3) 0.0792(18) Uani 1 1 d . U . . .
H02I H 0.032597 0.142421 -0.020849 0.119 Uiso 1 1 calc R U . . .
H02J H 0.083529 0.144824 0.047455 0.119 Uiso 1 1 calc R U . . .
H02K H 0.048573 0.246951 0.033127 0.119 Uiso 1 1 calc R U . . .
C02H C 0.9422(6) 0.6975(5) 0.5899(3) 0.0872(19) Uani 1 1 d . U . . .
H02L H 0.859017 0.705109 0.590603 0.105 Uiso 1 1 calc R U . . .
H02M H 0.940657 0.622270 0.572993 0.105 Uiso 1 1 calc R U . . .
C010 C 0.5662(3) 0.5908(3) 0.22556(16) 0.0236(7) Uani 1 1 d . U . . .
C011 C 0.5631(3) 0.5451(3) 0.27468(17) 0.0283(8) Uani 1 1 d . U . . .
H011 H 0.557491 0.586009 0.314095 0.034 Uiso 1 1 calc R U . . .
C012 C 0.7207(3) 0.9111(3) 0.29973(17) 0.0276(7) Uani 1 1 d . U . . .
H012 H 0.676857 0.942602 0.274775 0.033 Uiso 1 1 calc R U . . .
C013 C 0.5047(3) 0.8020(3) 0.45593(16) 0.0308(8) Uani 1 1 d . U . . .
H013 H 0.546669 0.858382 0.489207 0.037 Uiso 1 1 calc R U . . .
C014 C 0.4116(3) 1.1008(3) 0.15746(16) 0.0276(7) Uani 1 1 d . U . . .
C015 C 0.3881(3) 1.1577(3) 0.21239(17) 0.0292(8) Uani 1 1 d . U . . .
H015 H 0.353498 1.216537 0.213411 0.035 Uiso 1 1 calc R U . . .
C016 C 0.1740(3) 0.8717(3) 0.41053(15) 0.0252(7) Uani 1 1 d . U . . .
H016 H 0.152647 0.799363 0.409255 0.030 Uiso 1 1 calc R U . . .
C017 C 0.2144(3) 0.4337(3) 0.22762(17) 0.0277(7) Uani 1 1 d . U . . .
C018 C 0.7575(3) 0.7590(3) 0.32803(15) 0.0253(7) Uani 1 1 d . U . . .
H018 H 0.739790 0.685414 0.323116 0.030 Uiso 1 1 calc R U . . .
C019 C 0.7136(3) 0.7748(3) 0.15614(16) 0.0293(8) Uani 1 1 d . U . . .
H019 H 0.774897 0.782509 0.188800 0.035 Uiso 1 1 calc R U . . .
C020 C 0.1827(3) 0.9468(3) 0.46544(16) 0.0330(8) Uani 1 1 d . U . . .
H020 H 0.166539 0.925385 0.501253 0.040 Uiso 1 1 calc R U . . .
C021 C 0.3881(3) 1.1310(3) 0.09924(18) 0.0341(8) Uani 1 1 d . U . . .
C022 C 0.0301(3) 0.9884(3) 0.15880(18) 0.0359(9) Uani 1 1 d . U . . .
H022 H -0.001591 1.028128 0.134521 0.043 Uiso 1 1 calc R U . . .
C023 C -0.1143(3) 0.5744(3) 0.2321(2) 0.0456(11) Uani 1 1 d . U . . .
H023 H -0.181217 0.552654 0.200806 0.055 Uiso 1 1 calc R U . . .
C024 C -0.0181(3) 0.9744(3) 0.21080(18) 0.0374(9) Uani 1 1 d . U . . .
H024 H -0.083778 1.003829 0.221774 0.045 Uiso 1 1 calc R U . . .
C025 C 0.2552(4) 0.4749(3) 0.04145(18) 0.0454(10) Uani 1 1 d . U . . .
H025 H 0.284645 0.429987 0.010384 0.054 Uiso 1 1 calc R U . . .
C026 C 0.4741(4) 0.7002(3) 0.46304(17) 0.0366(9) Uani 1 1 d . U . . .
H026 H 0.496989 0.686968 0.501167 0.044 Uiso 1 1 calc R U . . .
C027 C 0.1973(4) 0.5475(4) 0.02658(18) 0.0427(10) Uani 1 1 d . U . . .
C029 C -0.0070(4) 0.5478(3) 0.3188(2) 0.0440(10) Uani 1 1 d . U . . .
H029 H 0.000182 0.508555 0.348048 0.053 Uiso 1 1 calc R U . . .
F2 F 0.2355(14) 0.4940(10) -0.0741(4) 0.0827(9) Uani 0.372(10) 1 d . U P A 1
F2A F 0.1669(8) 0.4712(6) -0.0797(2) 0.0827(9) Uani 0.628(10) 1 d . U P A 2


_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
Ru01 P02 2.3547(8) . ?
Ru01 P03 2.3370(8) . ?
Ru01 N00A 2.063(3) . ?
Ru01 N00C 2.073(3) . ?
Ru01 N00B 2.094(3) . ?
P02 C00J 1.839(3) . ?
P02 C00H 1.847(3) . ?
P02 C010 1.833(3) . ?
P03 C00Y 1.840(3) . ?
P03 C00O 1.837(3) . ?
P03 C00I 1.849(3) . ?
Cl05 C02H 1.738(7) . ?
Cl06 C02C 1.801(7) . ?
Cl1 C02C 1.753(6) . ?
Cl C02H 1.735(7) . ?
F009 C021 1.335(4) . ?
F00X C02B 1.333(6) . ?
F00P C02B 1.338(7) . ?
F00E C021 1.330(5) . ?
F00D C021 1.342(5) . ?
N00A C00Q 1.346(4) . ?
N00A C00M 1.355(4) . ?
N00G N00C 1.364(4) . ?
N00G C00T 1.423(4) . ?
N00G C017 1.378(4) . ?
N00F N00B 1.373(4) . ?
N00F C00L 1.424(4) . ?
N00F C01A 1.380(4) . ?
N00C C00W 1.347(4) . ?
N00B C00N 1.350(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C00N 1.398(5) . ?
C00Z C01A 1.364(5) . ?
C00Y C01J 1.390(5) . ?
C00Y C01O 1.396(5) . ?
C00W C00M 1.456(5) . ?
C00W C01H 1.401(5) . ?
C00V H00V 0.9500 . ?
C00V C00O 1.391(5) . ?
C00V C01F 1.392(5) . ?
C00U H00U 0.9500 . ?
C00U C00L 1.395(5) . ?
C00U C01C 1.375(5) . ?
C00T C00S 1.384(5) . ?
C00T C01P 1.393(5) . ?
C00S H00S 0.9500 . ?
C00S C01M 1.387(5) . ?
C00R H00R 0.9500 . ?
C00R C00L 1.390(5) . ?
C00R C015 1.383(5) . ?
C00Q C00N 1.454(5) . ?
C00Q C013 1.382(5) . ?
C00O C01Y 1.395(5) . ?
C00M C01S 1.388(5) . ?
O00K C02E 1.401(6) . ?
O00K C02F 1.412(6) . ?
C00J C01K 1.398(5) . ?
C00J C019 1.391(5) . ?
C00I C01E 1.390(5) . ?
C00I C016 1.390(5) . ?
C00H C012 1.403(5) . ?
C00H C018 1.387(5) . ?
C01A C01X 1.490(5) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.379(6) . ?
C01B C012 1.384(5) . ?
C01C H01C 0.9500 . ?
C01C C014 1.394(5) . ?
C01D H01D 0.9500 . ?
C01D C01N 1.371(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.385(5) . ?
C01F H01F 0.9500 . ?
C01F C022 1.377(6) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.381(6) . ?
C01H H01H 0.9500 . ?
C01H C017 1.363(5) . ?
C01I H01I 0.9500 . ?
C01I C01Z 1.388(5) . ?
C01I C010 1.398(5) . ?
C01J H01J 0.9500 . ?
C01J C023 1.397(6) . ?
C01K H01K 0.9500 . ?
C01K C01T 1.386(5) . ?
C01L H01L 0.9500 . ?
C01L C020 1.370(6) . ?
C01M H01M 0.9500 . ?
C01M C027 1.380(6) . ?
C01N H01N 0.9500 . ?
C01N C018 1.391(5) . ?
C01O H01O 0.9500 . ?
C01O C029 1.390(5) . ?
C01P H01P 0.9500 . ?
C01P C025 1.390(6) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.382(6) . ?
C01Q C011 1.388(5) . ?
C01R H01R 0.9500 . ?
C01R C01Z 1.370(6) . ?
C01S H01S 0.9500 . ?
C01S C026 1.378(6) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.381(6) . ?
C01U H01A 0.9800 . ?
C01U H01U 0.9800 . ?
C01U H01V 0.9800 . ?
C01U C017 1.493(5) . ?
C01V H01W 0.9500 . ?
C01V C01W 1.373(6) . ?
C01W H01X 0.9500 . ?
C01W C019 1.384(5) . ?
C01X H01Y 0.9800 . ?
C01X H 0.9800 . ?
C01X HA 0.9800 . ?
C01Y H01Z 0.9500 . ?
C01Y C024 1.386(5) . ?
C01Z H01 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C023 1.364(7) . ?
C02A C029 1.371(7) . ?
C02B C027 1.505(6) . ?
C02B F2 1.360(13) . ?
C02B F2A 1.325(8) . ?
C02C H02N 0.9900 . ?
C02C H02O 0.9900 . ?
C02D H02B 0.9800 . ?
C02D H02C 0.9800 . ?
C02D H02D 0.9800 . ?
C02D C02F 1.483(8) . ?
C02E H02E 0.9900 . ?
C02E H02F 0.9900 . ?
C02E C02G 1.497(8) . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02H H02L 0.9900 . ?
C02H H02M 0.9900 . ?
C010 C011 1.398(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C026 1.400(5) . ?
C014 C015 1.384(5) . ?
C014 C021 1.491(5) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C020 1.391(5) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C022 C024 1.393(6) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C027 1.373(7) . ?
C026 H026 0.9500 . ?
C029 H029 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
P03 Ru01 P02 170.22(3) . . ?
N00A Ru01 P02 94.00(8) . . ?
N00A Ru01 P03 95.72(7) . . ?
N00A Ru01 N00C 76.69(11) . . ?
N00A Ru01 N00B 76.65(11) . . ?
N00C Ru01 P02 90.74(7) . . ?
N00C Ru01 P03 92.54(7) . . ?
N00C Ru01 N00B 153.31(10) . . ?
N00B Ru01 P02 92.36(7) . . ?
N00B Ru01 P03 88.84(7) . . ?
C00J P02 Ru01 118.99(11) . . ?
C00J P02 C00H 101.58(15) . . ?
C00H P02 Ru01 114.50(10) . . ?
C010 P02 Ru01 115.04(11) . . ?
C010 P02 C00J 100.48(15) . . ?
C010 P02 C00H 104.03(15) . . ?
C00Y P03 Ru01 115.04(11) . . ?
C00Y P03 C00I 104.38(14) . . ?
C00O P03 Ru01 119.14(11) . . ?
C00O P03 C00Y 102.53(16) . . ?
C00O P03 C00I 99.90(15) . . ?
C00I P03 Ru01 113.71(10) . . ?
C00Q N00A Ru01 119.2(2) . . ?
C00Q N00A C00M 122.0(3) . . ?
C00M N00A Ru01 118.7(2) . . ?
N00C N00G C00T 121.2(3) . . ?
N00C N00G C017 110.7(3) . . ?
C017 N00G C00T 127.7(3) . . ?
N00B N00F C00L 121.7(3) . . ?
N00B N00F C01A 110.6(3) . . ?
C01A N00F C00L 127.7(3) . . ?
N00G N00C Ru01 138.5(2) . . ?
C00W N00C Ru01 116.0(2) . . ?
C00W N00C N00G 105.5(3) . . ?
N00F N00B Ru01 140.0(2) . . ?
C00N N00B Ru01 114.7(2) . . ?
C00N N00B N00F 105.3(3) . . ?
C00N C00Z H00Z 126.7 . . ?
C01A C00Z H00Z 126.7 . . ?
C01A C00Z C00N 106.5(3) . . ?
C01J C00Y P03 122.5(3) . . ?
C01J C00Y C01O 118.1(3) . . ?
C01O C00Y P03 119.2(3) . . ?
N00C C00W C00M 116.6(3) . . ?
N00C C00W C01H 110.5(3) . . ?
C01H C00W C00M 132.8(3) . . ?
C00O C00V H00V 119.9 . . ?
C00O C00V C01F 120.2(3) . . ?
C01F C00V H00V 119.9 . . ?
C00L C00U H00U 120.1 . . ?
C01C C00U H00U 120.1 . . ?
C01C C00U C00L 119.7(3) . . ?
C00S C00T N00G 120.3(3) . . ?
C00S C00T C01P 120.2(3) . . ?
C01P C00T N00G 119.5(3) . . ?
C00T C00S H00S 120.1 . . ?
C00T C00S C01M 119.9(3) . . ?
C01M C00S H00S 120.1 . . ?
C00L C00R H00R 120.3 . . ?
C015 C00R H00R 120.3 . . ?
C015 C00R C00L 119.3(3) . . ?
N00A C00Q C00N 111.8(3) . . ?
N00A C00Q C013 119.9(3) . . ?
C013 C00Q C00N 128.3(3) . . ?
C00V C00O P03 122.0(3) . . ?
C00V C00O C01Y 118.9(3) . . ?
C01Y C00O P03 119.1(3) . . ?
N00B C00N C00Z 110.7(3) . . ?
N00B C00N C00Q 117.5(3) . . ?
C00Z C00N C00Q 131.8(3) . . ?
N00A C00M C00W 111.9(3) . . ?
N00A C00M C01S 120.0(3) . . ?
C01S C00M C00W 128.0(3) . . ?
C00U C00L N00F 119.7(3) . . ?
C00R C00L N00F 119.8(3) . . ?
C00R C00L C00U 120.5(3) . . ?
C02E O00K C02F 113.7(4) . . ?
C01K C00J P02 120.4(3) . . ?
C019 C00J P02 121.0(3) . . ?
C019 C00J C01K 118.3(3) . . ?
C01E C00I P03 118.0(2) . . ?
C016 C00I P03 124.0(3) . . ?
C016 C00I C01E 117.9(3) . . ?
C012 C00H P02 117.8(3) . . ?
C018 C00H P02 124.5(3) . . ?
C018 C00H C012 117.6(3) . . ?
N00F C01A C01X 122.6(3) . . ?
C00Z C01A N00F 107.0(3) . . ?
C00Z C01A C01X 130.2(3) . . ?
C01D C01B H01B 119.9 . . ?
C01D C01B C012 120.1(3) . . ?
C012 C01B H01B 119.9 . . ?
C00U C01C H01C 120.0 . . ?
C00U C01C C014 120.0(3) . . ?
C014 C01C H01C 120.0 . . ?
C01B C01D H01D 120.3 . . ?
C01N C01D C01B 119.4(3) . . ?
C01N C01D H01D 120.3 . . ?
C00I C01E H01E 119.3 . . ?
C01G C01E C00I 121.3(3) . . ?
C01G C01E H01E 119.3 . . ?
C00V C01F H01F 119.6 . . ?
C022 C01F C00V 120.8(3) . . ?
C022 C01F H01F 119.6 . . ?
C01E C01G H01G 120.0 . . ?
C01L C01G C01E 119.9(4) . . ?
C01L C01G H01G 120.0 . . ?
C00W C01H H01H 126.9 . . ?
C017 C01H C00W 106.3(3) . . ?
C017 C01H H01H 126.9 . . ?
C01Z C01I H01I 119.9 . . ?
C01Z C01I C010 120.3(4) . . ?
C010 C01I H01I 119.9 . . ?
C00Y C01J H01J 120.0 . . ?
C00Y C01J C023 120.1(4) . . ?
C023 C01J H01J 120.0 . . ?
C00J C01K H01K 119.7 . . ?
C01T C01K C00J 120.6(3) . . ?
C01T C01K H01K 119.7 . . ?
C01G C01L H01L 120.2 . . ?
C020 C01L C01G 119.5(3) . . ?
C020 C01L H01L 120.2 . . ?
C00S C01M H01M 119.8 . . ?
C027 C01M C00S 120.4(4) . . ?
C027 C01M H01M 119.8 . . ?
C01D C01N H01N 119.5 . . ?
C01D C01N C018 120.9(3) . . ?
C018 C01N H01N 119.5 . . ?
C00Y C01O H01O 119.5 . . ?
C029 C01O C00Y 121.0(4) . . ?
C029 C01O H01O 119.5 . . ?
C00T C01P H01P 120.6 . . ?
C025 C01P C00T 118.8(4) . . ?
C025 C01P H01P 120.6 . . ?
C01R C01Q H01Q 120.1 . . ?
C01R C01Q C011 119.7(4) . . ?
C011 C01Q H01Q 120.1 . . ?
C01Q C01R H01R 119.8 . . ?
C01Z C01R C01Q 120.4(4) . . ?
C01Z C01R H01R 119.8 . . ?
C00M C01S H01S 120.6 . . ?
C026 C01S C00M 118.8(3) . . ?
C026 C01S H01S 120.6 . . ?
C01K C01T H01T 120.0 . . ?
C01V C01T C01K 120.0(4) . . ?
C01V C01T H01T 120.0 . . ?
H01A C01U H01U 109.5 . . ?
H01A C01U H01V 109.5 . . ?
H01U C01U H01V 109.5 . . ?
C017 C01U H01A 109.5 . . ?
C017 C01U H01U 109.5 . . ?
C017 C01U H01V 109.5 . . ?
C01T C01V H01W 120.0 . . ?
C01W C01V C01T 119.9(3) . . ?
C01W C01V H01W 120.0 . . ?
C01V C01W H01X 119.8 . . ?
C01V C01W C019 120.5(4) . . ?
C019 C01W H01X 119.8 . . ?
C01A C01X H01Y 109.5 . . ?
C01A C01X H 109.5 . . ?
C01A C01X HA 109.5 . . ?
H01Y C01X H 109.5 . . ?
H01Y C01X HA 109.5 . . ?
H C01X HA 109.5 . . ?
C00O C01Y H01Z 119.7 . . ?
C024 C01Y C00O 120.6(3) . . ?
C024 C01Y H01Z 119.7 . . ?
C01I C01Z H01 119.8 . . ?
C01R C01Z C01I 120.4(4) . . ?
C01R C01Z H01 119.8 . . ?
C023 C02A H02A 120.0 . . ?
C023 C02A C029 120.1(4) . . ?
C029 C02A H02A 120.0 . . ?
F00X C02B F00P 102.3(5) . . ?
F00X C02B C027 112.4(4) . . ?
F00X C02B F2 90.0(7) . . ?
F00P C02B C027 113.6(4) . . ?
F00P C02B F2 125.3(6) . . ?
F2 C02B C027 109.8(6) . . ?
F2A C02B F00X 117.1(5) . . ?
F2A C02B F00P 97.4(5) . . ?
F2A C02B C027 112.6(5) . . ?
Cl06 C02C H02N 109.5 . . ?
Cl06 C02C H02O 109.5 . . ?
Cl1 C02C Cl06 110.6(3) . . ?
Cl1 C02C H02N 109.5 . . ?
Cl1 C02C H02O 109.5 . . ?
H02N C02C H02O 108.1 . . ?
H02B C02D H02C 109.5 . . ?
H02B C02D H02D 109.5 . . ?
H02C C02D H02D 109.5 . . ?
C02F C02D H02B 109.5 . . ?
C02F C02D H02C 109.5 . . ?
C02F C02D H02D 109.5 . . ?
O00K C02E H02E 109.9 . . ?
O00K C02E H02F 109.9 . . ?
O00K C02E C02G 109.1(4) . . ?
H02E C02E H02F 108.3 . . ?
C02G C02E H02E 109.9 . . ?
C02G C02E H02F 109.9 . . ?
O00K C02F C02D 110.1(4) . . ?
O00K C02F H02G 109.6 . . ?
O00K C02F H02H 109.6 . . ?
C02D C02F H02G 109.6 . . ?
C02D C02F H02H 109.6 . . ?
H02G C02F H02H 108.2 . . ?
C02E C02G H02I 109.5 . . ?
C02E C02G H02J 109.5 . . ?
C02E C02G H02K 109.5 . . ?
H02I C02G H02J 109.5 . . ?
H02I C02G H02K 109.5 . . ?
H02J C02G H02K 109.5 . . ?
Cl05 C02H H02L 109.2 . . ?
Cl05 C02H H02M 109.2 . . ?
Cl C02H Cl05 112.3(4) . . ?
Cl C02H H02L 109.2 . . ?
Cl C02H H02M 109.2 . . ?
H02L C02H H02M 107.9 . . ?
C01I C010 P02 121.8(3) . . ?
C01I C010 C011 118.4(3) . . ?
C011 C010 P02 119.7(3) . . ?
C01Q C011 C010 120.7(4) . . ?
C01Q C011 H011 119.7 . . ?
C010 C011 H011 119.7 . . ?
C00H C012 H012 119.4 . . ?
C01B C012 C00H 121.2(3) . . ?
C01B C012 H012 119.4 . . ?
C00Q C013 H013 120.6 . . ?
C00Q C013 C026 118.9(3) . . ?
C026 C013 H013 120.6 . . ?
C01C C014 C021 117.9(3) . . ?
C015 C014 C01C 120.1(3) . . ?
C015 C014 C021 122.0(3) . . ?
C00R C015 C014 120.4(3) . . ?
C00R C015 H015 119.8 . . ?
C014 C015 H015 119.8 . . ?
C00I C016 H016 119.7 . . ?
C00I C016 C020 120.6(3) . . ?
C020 C016 H016 119.7 . . ?
N00G C017 C01U 122.4(3) . . ?
C01H C017 N00G 107.0(3) . . ?
C01H C017 C01U 130.4(3) . . ?
C00H C018 C01N 120.7(3) . . ?
C00H C018 H018 119.7 . . ?
C01N C018 H018 119.7 . . ?
C00J C019 H019 119.7 . . ?
C01W C019 C00J 120.6(3) . . ?
C01W C019 H019 119.7 . . ?
C01L C020 C016 120.7(3) . . ?
C01L C020 H020 119.7 . . ?
C016 C020 H020 119.7 . . ?
F009 C021 F00D 105.0(3) . . ?
F009 C021 C014 112.6(3) . . ?
F00E C021 F009 105.9(3) . . ?
F00E C021 F00D 106.3(3) . . ?
F00E C021 C014 113.2(3) . . ?
F00D C021 C014 113.1(3) . . ?
C01F C022 H022 120.4 . . ?
C01F C022 C024 119.3(3) . . ?
C024 C022 H022 120.4 . . ?
C01J C023 H023 119.6 . . ?
C02A C023 C01J 120.8(4) . . ?
C02A C023 H023 119.6 . . ?
C01Y C024 C022 120.2(4) . . ?
C01Y C024 H024 119.9 . . ?
C022 C024 H024 119.9 . . ?
C01P C025 H025 119.4 . . ?
C027 C025 C01P 121.3(4) . . ?
C027 C025 H025 119.4 . . ?
C01S C026 C013 120.4(3) . . ?
C01S C026 H026 119.8 . . ?
C013 C026 H026 119.8 . . ?
C01M C027 C02B 118.4(4) . . ?
C025 C027 C01M 119.5(4) . . ?
C025 C027 C02B 122.0(4) . . ?
C01O C029 H029 120.0 . . ?
C02A C029 C01O 119.9(4) . . ?
C02A C029 H029 120.0 . . ?

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
Ru01 P02 C00J C01K -32.1(3) . . . . ?
Ru01 P02 C00J C019 153.2(2) . . . . ?
Ru01 P02 C00H C012 -67.5(3) . . . . ?
Ru01 P02 C00H C018 108.3(3) . . . . ?
Ru01 P02 C010 C01I 114.3(3) . . . . ?
Ru01 P02 C010 C011 -62.3(3) . . . . ?
Ru01 P03 C00Y C01J -114.7(3) . . . . ?
Ru01 P03 C00Y C01O 59.5(3) . . . . ?
Ru01 P03 C00O C00V 8.9(3) . . . . ?
Ru01 P03 C00O C01Y -168.8(3) . . . . ?
Ru01 P03 C00I C01E 86.5(3) . . . . ?
Ru01 P03 C00I C016 -89.3(3) . . . . ?
Ru01 N00A C00Q C00N 3.3(4) . . . . ?
Ru01 N00A C00Q C013 -175.6(2) . . . . ?
Ru01 N00A C00M C00W -2.7(4) . . . . ?
Ru01 N00A C00M C01S 174.4(3) . . . . ?
Ru01 N00C C00W C00M -0.8(4) . . . . ?
Ru01 N00C C00W C01H 177.9(2) . . . . ?
Ru01 N00B C00N C00Z 177.8(2) . . . . ?
Ru01 N00B C00N C00Q -2.4(4) . . . . ?
P02 C00J C01K C01T -175.4(3) . . . . ?
P02 C00J C019 C01W 175.5(3) . . . . ?
P02 C00H C012 C01B 174.5(3) . . . . ?
P02 C00H C018 C01N -174.4(3) . . . . ?
P02 C010 C011 C01Q 178.1(3) . . . . ?
P03 C00Y C01J C023 174.8(3) . . . . ?
P03 C00Y C01O C029 -176.0(3) . . . . ?
P03 C00O C01Y C024 176.1(3) . . . . ?
P03 C00I C01E C01G -177.1(3) . . . . ?
P03 C00I C016 C020 177.5(3) . . . . ?
F00X C02B C027 C01M 78.4(6) . . . . ?
F00X C02B C027 C025 -99.9(6) . . . . ?
F00P C02B C027 C01M -37.2(6) . . . . ?
F00P C02B C027 C025 144.4(5) . . . . ?
N00A C00Q C00N N00B -0.5(4) . . . . ?
N00A C00Q C00N C00Z 179.2(3) . . . . ?
N00A C00Q C013 C026 1.3(5) . . . . ?
N00A C00M C01S C026 1.2(5) . . . . ?
N00G N00C C00W C00M -179.6(3) . . . . ?
N00G N00C C00W C01H -1.0(4) . . . . ?
N00G C00T C00S C01M 179.1(3) . . . . ?
N00G C00T C01P C025 179.9(3) . . . . ?
N00F N00B C00N C00Z -1.1(3) . . . . ?
N00F N00B C00N C00Q 178.7(3) . . . . ?
N00C N00G C00T C00S -60.7(4) . . . . ?
N00C N00G C00T C01P 119.3(3) . . . . ?
N00C N00G C017 C01H -1.3(4) . . . . ?
N00C N00G C017 C01U 174.2(3) . . . . ?
N00C C00W C00M N00A 2.2(4) . . . . ?
N00C C00W C00M C01S -174.6(3) . . . . ?
N00C C00W C01H C017 0.2(4) . . . . ?
N00B N00F C00L C00U -49.8(4) . . . . ?
N00B N00F C00L C00R 130.9(3) . . . . ?
N00B N00F C01A C00Z -1.3(4) . . . . ?
N00B N00F C01A C01X 173.9(3) . . . . ?
C00Y P03 C00O C00V -119.4(3) . . . . ?
C00Y P03 C00O C01Y 62.9(3) . . . . ?
C00Y P03 C00I C01E -147.4(3) . . . . ?
C00Y P03 C00I C016 36.9(3) . . . . ?
C00Y C01J C023 C02A 0.4(6) . . . . ?
C00Y C01O C029 C02A 1.7(6) . . . . ?
C00W C00M C01S C026 177.8(3) . . . . ?
C00W C01H C017 N00G 0.7(4) . . . . ?
C00W C01H C017 C01U -174.3(4) . . . . ?
C00V C00O C01Y C024 -1.7(6) . . . . ?
C00V C01F C022 C024 -1.7(6) . . . . ?
C00U C01C C014 C015 -0.8(5) . . . . ?
C00U C01C C014 C021 178.0(3) . . . . ?
C00T N00G N00C Ru01 9.8(5) . . . . ?
C00T N00G N00C C00W -171.7(3) . . . . ?
C00T N00G C017 C01H 171.3(3) . . . . ?
C00T N00G C017 C01U -13.3(5) . . . . ?
C00T C00S C01M C027 1.3(6) . . . . ?
C00T C01P C025 C027 0.8(6) . . . . ?
C00S C00T C01P C025 -0.2(5) . . . . ?
C00S C01M C027 C02B -179.1(4) . . . . ?
C00S C01M C027 C025 -0.6(6) . . . . ?
C00Q N00A C00M C00W -178.5(3) . . . . ?
C00Q N00A C00M C01S -1.4(5) . . . . ?
C00Q C013 C026 C01S -1.4(6) . . . . ?
C00O P03 C00Y C01J 16.2(3) . . . . ?
C00O P03 C00Y C01O -169.6(3) . . . . ?
C00O P03 C00I C01E -41.6(3) . . . . ?
C00O P03 C00I C016 142.7(3) . . . . ?
C00O C00V C01F C022 0.9(6) . . . . ?
C00O C01Y C024 C022 0.9(6) . . . . ?
C00N C00Z C01A N00F 0.6(4) . . . . ?
C00N C00Z C01A C01X -174.1(4) . . . . ?
C00N C00Q C013 C026 -177.5(3) . . . . ?
C00M N00A C00Q C00N 179.1(3) . . . . ?
C00M N00A C00Q C013 0.1(5) . . . . ?
C00M C00W C01H C017 178.5(4) . . . . ?
C00M C01S C026 C013 0.2(6) . . . . ?
C00L N00F N00B Ru01 4.3(5) . . . . ?
C00L N00F N00B C00N -177.3(3) . . . . ?
C00L N00F C01A C00Z 177.3(3) . . . . ?
C00L N00F C01A C01X -7.4(5) . . . . ?
C00L C00U C01C C014 0.1(5) . . . . ?
C00L C00R C015 C014 -0.2(5) . . . . ?
C00J P02 C00H C012 62.1(3) . . . . ?
C00J P02 C00H C018 -122.1(3) . . . . ?
C00J P02 C010 C01I -14.8(3) . . . . ?
C00J P02 C010 C011 168.6(3) . . . . ?
C00J C01K C01T C01V 0.1(6) . . . . ?
C00I P03 C00Y C01J 120.0(3) . . . . ?
C00I P03 C00Y C01O -65.8(3) . . . . ?
C00I P03 C00O C00V 133.3(3) . . . . ?
C00I P03 C00O C01Y -44.4(3) . . . . ?
C00I C01E C01G C01L -0.9(6) . . . . ?
C00I C016 C020 C01L -0.5(5) . . . . ?
C00H P02 C00J C01K -158.8(3) . . . . ?
C00H P02 C00J C019 26.5(3) . . . . ?
C00H P02 C010 C01I -119.6(3) . . . . ?
C00H P02 C010 C011 63.7(3) . . . . ?
C01A N00F N00B Ru01 -177.0(2) . . . . ?
C01A N00F N00B C00N 1.5(3) . . . . ?
C01A N00F C00L C00U 131.7(4) . . . . ?
C01A N00F C00L C00R -47.6(5) . . . . ?
C01A C00Z C00N N00B 0.3(4) . . . . ?
C01A C00Z C00N C00Q -179.4(3) . . . . ?
C01B C01D C01N C018 -1.1(5) . . . . ?
C01C C00U C00L N00F -178.8(3) . . . . ?
C01C C00U C00L C00R 0.5(5) . . . . ?
C01C C014 C015 C00R 0.8(5) . . . . ?
C01C C014 C021 F009 -69.2(4) . . . . ?
C01C C014 C021 F00E 51.0(5) . . . . ?
C01C C014 C021 F00D 172.0(3) . . . . ?
C01D C01B C012 C00H 0.4(5) . . . . ?
C01D C01N C018 C00H -0.1(5) . . . . ?
C01E C00I C016 C020 1.8(5) . . . . ?
C01E C01G C01L C020 2.2(6) . . . . ?
C01F C00V C00O P03 -176.9(3) . . . . ?
C01F C00V C00O C01Y 0.9(5) . . . . ?
C01F C022 C024 C01Y 0.8(6) . . . . ?
C01G C01L C020 C016 -1.5(6) . . . . ?
C01H C00W C00M N00A -176.1(3) . . . . ?
C01H C00W C00M C01S 7.1(6) . . . . ?
C01I C010 C011 C01Q 1.4(5) . . . . ?
C01J C00Y C01O C029 -1.6(5) . . . . ?
C01K C00J C019 C01W 0.7(5) . . . . ?
C01K C01T C01V C01W 0.4(6) . . . . ?
C01O C00Y C01J C023 0.6(5) . . . . ?
C01P C00T C00S C01M -0.8(5) . . . . ?
C01P C025 C027 C01M -0.4(6) . . . . ?
C01P C025 C027 C02B 178.0(4) . . . . ?
C01Q C01R C01Z C01I 1.3(6) . . . . ?
C01R C01Q C011 C010 0.2(5) . . . . ?
C01T C01V C01W C019 -0.3(6) . . . . ?
C01V C01W C019 C00J -0.3(6) . . . . ?
C01Z C01I C010 P02 -178.3(3) . . . . ?
C01Z C01I C010 C011 -1.7(5) . . . . ?
C02E O00K C02F C02D -177.0(5) . . . . ?
C02F O00K C02E C02G -179.5(5) . . . . ?
C010 P02 C00J C01K 94.3(3) . . . . ?
C010 P02 C00J C019 -80.3(3) . . . . ?
C010 P02 C00H C012 166.2(3) . . . . ?
C010 P02 C00H C018 -18.1(3) . . . . ?
C010 C01I C01Z C01R 0.4(6) . . . . ?
C011 C01Q C01R C01Z -1.6(6) . . . . ?
C012 C00H C018 C01N 1.4(5) . . . . ?
C012 C01B C01D C01N 0.9(5) . . . . ?
C013 C00Q C00N N00B 178.3(3) . . . . ?
C013 C00Q C00N C00Z -1.9(6) . . . . ?
C015 C00R C00L N00F 178.8(3) . . . . ?
C015 C00R C00L C00U -0.5(5) . . . . ?
C015 C014 C021 F009 109.6(4) . . . . ?
C015 C014 C021 F00E -130.2(4) . . . . ?
C015 C014 C021 F00D -9.2(5) . . . . ?
C016 C00I C01E C01G -1.1(5) . . . . ?
C017 N00G N00C Ru01 -177.0(2) . . . . ?
C017 N00G N00C C00W 1.4(3) . . . . ?
C017 N00G C00T C00S 127.5(4) . . . . ?
C017 N00G C00T C01P -52.6(5) . . . . ?
C018 C00H C012 C01B -1.6(5) . . . . ?
C019 C00J C01K C01T -0.6(5) . . . . ?
C021 C014 C015 C00R -177.9(3) . . . . ?
C023 C02A C029 C01O -0.7(6) . . . . ?
C029 C02A C023 C01J -0.3(6) . . . . ?
F2 C02B C027 C01M 177.0(8) . . . . ?
F2 C02B C027 C025 -1.4(9) . . . . ?
F2A C02B C027 C01M -146.8(6) . . . . ?
F2A C02B C027 C025 34.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
