# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ic19697_5
_database_code_depnum_ccdc_archive 'CCDC 1920038'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 F6 N P3 Ru'
_chemical_formula_weight         826.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8030(3)
_cell_length_b                   16.6030(5)
_cell_length_c                   20.3682(6)
_cell_angle_alpha                87.6054(7)
_cell_angle_beta                 88.2701(7)
_cell_angle_gamma                87.3777(7)
_cell_volume                     3644.81(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19962
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16697
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16697
_reflns_number_gt                14399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+10.2429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16697
_refine_ls_number_parameters     921
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48077(3) 0.75045(2) 0.53142(2) 0.02297(9) Uani 1 1 d . . . . .
P1 P 0.52219(12) 0.65063(7) 0.60953(6) 0.0251(3) Uani 1 1 d . . . . .
P2 P 0.53626(11) 0.83458(7) 0.61151(7) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.3044(4) 0.7619(2) 0.5666(2) 0.0282(9) Uani 1 1 d . . . . .
C1 C 0.2037(5) 0.7744(3) 0.5813(3) 0.0338(11) Uani 1 1 d . . . . .
C2 C 0.0740(5) 0.7952(4) 0.5999(3) 0.0444(14) Uani 1 1 d . . . . .
H2A H 0.020111 0.780611 0.564100 0.053 Uiso 1 1 calc R U . . .
H2B H 0.063941 0.854213 0.604578 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0317(5) 0.7530(4) 0.6632(3) 0.0397(12) Uani 1 1 d . . . . .
C4 C 0.0677(7) 0.6747(5) 0.6794(3) 0.0586(18) Uani 1 1 d . . . . .
H4 H 0.126984 0.646846 0.652307 0.070 Uiso 1 1 calc R U . . .
C5 C 0.0188(10) 0.6360(6) 0.7346(4) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.044651 0.581658 0.745143 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0673(9) 0.6752(8) 0.7750(4) 0.086(3) Uani 1 1 d . . . . .
H6 H -0.102848 0.647463 0.812124 0.103 Uiso 1 1 calc R U . . .
C7 C -0.1013(7) 0.7552(7) 0.7607(4) 0.078(3) Uani 1 1 d . . . . .
H7 H -0.156834 0.783707 0.789507 0.093 Uiso 1 1 calc R U . . .
C8 C -0.0542(6) 0.7935(5) 0.7046(4) 0.0573(18) Uani 1 1 d . . . . .
H8 H -0.080184 0.847792 0.693955 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5361(5) 0.6938(3) 0.6906(2) 0.0339(11) Uani 1 1 d . . . . .
H9A H 0.452822 0.701963 0.711512 0.041 Uiso 1 1 calc R U . . .
H9B H 0.585824 0.656113 0.719331 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5989(5) 0.7748(3) 0.6826(3) 0.0326(11) Uani 1 1 d . . . . .
H10A H 0.689466 0.765101 0.675919 0.039 Uiso 1 1 calc R U . . .
H10B H 0.584589 0.805407 0.723003 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4059(4) 0.5746(3) 0.6250(2) 0.0276(10) Uani 1 1 d . . . . .
C12 C 0.3855(5) 0.5383(3) 0.6865(3) 0.0384(12) Uani 1 1 d . . . . .
H12 H 0.431106 0.553881 0.722689 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2983(6) 0.4788(4) 0.6959(3) 0.0440(14) Uani 1 1 d . . . . .
H13 H 0.285970 0.453540 0.738178 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2304(5) 0.4570(4) 0.6439(3) 0.0431(14) Uani 1 1 d . . . . .
H14 H 0.170541 0.417009 0.650303 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2494(6) 0.4932(4) 0.5825(3) 0.0420(14) Uani 1 1 d . . . . .
H15 H 0.203367 0.477701 0.546409 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3360(5) 0.5526(3) 0.5733(3) 0.0317(11) Uani 1 1 d . . . . .
H16 H 0.347248 0.578225 0.531106 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6658(4) 0.5893(3) 0.5980(2) 0.0274(10) Uani 1 1 d . . . . .
C18 C 0.6718(5) 0.5060(3) 0.6070(3) 0.0335(12) Uani 1 1 d . . . . .
H18 H 0.598653 0.478395 0.618563 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7842(5) 0.4625(3) 0.5992(3) 0.0411(13) Uani 1 1 d . . . . .
H19 H 0.787386 0.405437 0.605855 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8909(5) 0.5016(4) 0.5819(3) 0.0436(14) Uani 1 1 d . . . . .
H20 H 0.967346 0.471581 0.576932 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8864(5) 0.5843(4) 0.5719(3) 0.0476(15) Uani 1 1 d . . . . .
H21 H 0.959781 0.611116 0.559419 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7748(5) 0.6287(3) 0.5800(3) 0.0373(12) Uani 1 1 d . . . . .
H22 H 0.772426 0.685678 0.573384 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6571(5) 0.9078(3) 0.5984(3) 0.0282(10) Uani 1 1 d . . . . .
C24 C 0.7565(5) 0.8926(3) 0.5553(3) 0.0352(12) Uani 1 1 d . . . . .
H24 H 0.758907 0.845901 0.529838 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8522(5) 0.9454(3) 0.5494(3) 0.0401(13) Uani 1 1 d . . . . .
H25 H 0.919242 0.934992 0.519196 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8514(5) 1.0131(3) 0.5868(3) 0.0413(13) Uani 1 1 d . . . . .
H26 H 0.917557 1.048863 0.582529 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7543(5) 1.0280(3) 0.6303(3) 0.0398(13) Uani 1 1 d . . . . .
H27 H 0.753946 1.074000 0.656529 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6572(5) 0.9767(3) 0.6360(3) 0.0364(12) Uani 1 1 d . . . . .
H28 H 0.589793 0.988132 0.665767 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4043(5) 0.8963(3) 0.6431(3) 0.0309(11) Uani 1 1 d . . . . .
C30 C 0.3511(6) 0.8819(4) 0.7046(3) 0.0475(15) Uani 1 1 d . . . . .
H30 H 0.388143 0.842444 0.733922 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2423(7) 0.9253(5) 0.7242(4) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.203312 0.913691 0.765775 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1929(7) 0.9851(5) 0.6820(4) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.121349 1.016274 0.695482 0.074 Uiso 1 1 calc R U . . .
C33 C 0.2458(5) 0.9999(4) 0.6213(4) 0.0488(16) Uani 1 1 d . . . . .
H33 H 0.211381 1.041142 0.592731 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3508(5) 0.9542(3) 0.6013(3) 0.0389(13) Uani 1 1 d . . . . .
H34 H 0.385676 0.963140 0.558437 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4254(6) 0.7171(4) 0.4326(3) 0.0454(15) Uani 1 1 d . . . . .
H35 H 0.348735 0.688573 0.423146 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5396(6) 0.6801(4) 0.4450(3) 0.0446(15) Uani 1 1 d . . . . .
H36 H 0.559900 0.620674 0.445296 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6247(5) 0.7411(5) 0.4534(3) 0.0471(15) Uani 1 1 d . . . . .
H37 H 0.715849 0.732458 0.459876 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5598(7) 0.8165(4) 0.4443(3) 0.0522(17) Uani 1 1 d . . . . .
H38 H 0.596462 0.870784 0.443812 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4350(7) 0.8009(4) 0.4318(3) 0.0514(17) Uani 1 1 d . . . . .
H39 H 0.367498 0.842219 0.421146 0.062 Uiso 1 1 calc R U . . .
Ru2 Ru 0.97391(3) 0.25220(2) 0.96779(2) 0.02401(9) Uani 1 1 d . . . . .
P3 P 1.03177(11) 0.16011(7) 0.89083(6) 0.0239(3) Uani 1 1 d . . . . .
P4 P 1.04266(12) 0.34434(7) 0.88963(6) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.8069(4) 0.2634(2) 0.9256(2) 0.0292(9) Uani 1 1 d . . . . .
C40 C 0.7101(5) 0.2752(3) 0.9054(3) 0.0385(13) Uani 1 1 d . . . . .
C41 C 0.5845(5) 0.2970(4) 0.8824(4) 0.0533(18) Uani 1 1 d . . . . .
H41A H 0.580226 0.354967 0.868912 0.064 Uiso 1 1 calc R U . . .
H41B H 0.524493 0.289038 0.919574 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5463(5) 0.2491(4) 0.8259(3) 0.0454(14) Uani 1 1 d . . . . .
C43 C 0.5869(6) 0.1698(4) 0.8179(3) 0.0496(15) Uani 1 1 d . . . . .
H43 H 0.649766 0.146451 0.845206 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5378(7) 0.1241(5) 0.7708(3) 0.0600(18) Uani 1 1 d . . . . .
H44 H 0.566543 0.069567 0.766419 0.072 Uiso 1 1 calc R U . . .
C45 C 0.4481(7) 0.1566(7) 0.7305(3) 0.075(3) Uani 1 1 d . . . . .
H45 H 0.412689 0.124762 0.698871 0.090 Uiso 1 1 calc R U . . .
C46 C 0.4100(7) 0.2361(7) 0.7363(4) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.350647 0.259805 0.706952 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4562(6) 0.2823(5) 0.7838(4) 0.0547(18) Uani 1 1 d . . . . .
H47 H 0.426736 0.336671 0.787951 0.066 Uiso 1 1 calc R U . . .
C48 C 1.0484(5) 0.2129(3) 0.8095(2) 0.0310(11) Uani 1 1 d . . . . .
H48A H 1.098860 0.178569 0.779245 0.037 Uiso 1 1 calc R U . . .
H48B H 0.965832 0.223760 0.790396 0.037 Uiso 1 1 calc R U . . .
C49 C 1.1113(5) 0.2920(3) 0.8176(2) 0.0307(11) Uani 1 1 d . . . . .
H49A H 1.100977 0.327049 0.777478 0.037 Uiso 1 1 calc R U . . .
H49B H 1.201124 0.281013 0.823790 0.037 Uiso 1 1 calc R U . . .
C50 C 0.9215(4) 0.0827(3) 0.8763(3) 0.0284(10) Uani 1 1 d . . . . .
C51 C 0.8498(5) 0.0536(3) 0.9285(3) 0.0340(11) Uani 1 1 d . . . . .
H51 H 0.857046 0.074854 0.970759 0.041 Uiso 1 1 calc R U . . .
C52 C 0.7673(5) -0.0065(3) 0.9199(3) 0.0405(14) Uani 1 1 d . . . . .
H52 H 0.719156 -0.026769 0.956174 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7552(6) -0.0369(4) 0.8584(4) 0.0457(15) Uani 1 1 d . . . . .
H53 H 0.698363 -0.077732 0.852380 0.055 Uiso 1 1 calc R U . . .
C54 C 0.8252(6) -0.0080(4) 0.8062(3) 0.0453(14) Uani 1 1 d . . . . .
H54 H 0.817445 -0.029641 0.764199 0.054 Uiso 1 1 calc R U . . .
C55 C 0.9076(5) 0.0528(3) 0.8140(3) 0.0369(12) Uani 1 1 d . . . . .
H55 H 0.954029 0.073620 0.777315 0.044 Uiso 1 1 calc R U . . .
C56 C 1.1781(4) 0.1016(3) 0.9017(2) 0.0257(10) Uani 1 1 d . . . . .
C57 C 1.2799(5) 0.1398(3) 0.9256(3) 0.0336(11) Uani 1 1 d . . . . .
H57 H 1.271251 0.194890 0.936445 0.040 Uiso 1 1 calc R U . . .
C58 C 1.3922(5) 0.0982(4) 0.9335(3) 0.0415(13) Uani 1 1 d . . . . .
H58 H 1.460298 0.124602 0.949984 0.050 Uiso 1 1 calc R U . . .
C59 C 1.4058(5) 0.0183(4) 0.9174(3) 0.0476(15) Uani 1 1 d . . . . .
H59 H 1.483135 -0.010468 0.922873 0.057 Uiso 1 1 calc R U . . .
C60 C 1.3077(6) -0.0194(4) 0.8935(4) 0.0499(16) Uani 1 1 d . . . . .
H60 H 1.317732 -0.074240 0.882110 0.060 Uiso 1 1 calc R U . . .
C61 C 1.1928(5) 0.0216(3) 0.8856(3) 0.0392(13) Uani 1 1 d . . . . .
H61 H 1.125181 -0.005412 0.869266 0.047 Uiso 1 1 calc R U . . .
C62 C 0.9170(5) 0.4121(3) 0.8591(3) 0.0306(11) Uani 1 1 d . . . . .
C63 C 0.8744(7) 0.4116(5) 0.7964(3) 0.059(2) Uani 1 1 d . . . . .
H63 H 0.914247 0.377461 0.765219 0.070 Uiso 1 1 calc R U . . .
C64 C 0.7735(8) 0.4609(6) 0.7788(4) 0.081(3) Uani 1 1 d . . . . .
H64 H 0.744359 0.460514 0.735264 0.097 Uiso 1 1 calc R U . . .
C65 C 0.7142(7) 0.5108(5) 0.8236(4) 0.066(2) Uani 1 1 d . . . . .
H65 H 0.644959 0.544469 0.810776 0.079 Uiso 1 1 calc R U . . .
C66 C 0.7552(6) 0.5116(4) 0.8861(3) 0.0466(15) Uani 1 1 d . . . . .
H66 H 0.715136 0.545988 0.917081 0.056 Uiso 1 1 calc R U . . .
C67 C 0.8559(5) 0.4618(3) 0.9039(3) 0.0362(12) Uani 1 1 d . . . . .
H67 H 0.883838 0.461588 0.947723 0.043 Uiso 1 1 calc R U . . .
C68 C 1.1658(5) 0.4136(3) 0.9039(3) 0.0294(11) Uani 1 1 d . . . . .
C69 C 1.2627(5) 0.3879(3) 0.9440(3) 0.0383(13) Uani 1 1 d . . . . .
H69 H 1.259594 0.337980 0.968385 0.046 Uiso 1 1 calc R U . . .
C70 C 1.3653(5) 0.4361(4) 0.9485(3) 0.0447(14) Uani 1 1 d . . . . .
H70 H 1.431478 0.418773 0.976115 0.054 Uiso 1 1 calc R U . . .
C71 C 1.3702(6) 0.5082(4) 0.9130(3) 0.0449(15) Uani 1 1 d . . . . .
H71 H 1.440256 0.540336 0.915666 0.054 Uiso 1 1 calc R U . . .
C72 C 1.2741(6) 0.5336(3) 0.8738(3) 0.0455(15) Uani 1 1 d . . . . .
H72 H 1.277790 0.583743 0.849726 0.055 Uiso 1 1 calc R U . . .
C73 C 1.1713(6) 0.4871(3) 0.8689(3) 0.0385(13) Uani 1 1 d . . . . .
H73 H 1.104991 0.505445 0.841653 0.046 Uiso 1 1 calc R U . . .
C74 C 0.9054(7) 0.2956(4) 1.0646(3) 0.0525(18) Uani 1 1 d . . . . .
H74 H 0.835739 0.336106 1.072609 0.063 Uiso 1 1 calc R U . . .
C75 C 1.0310(9) 0.3114(4) 1.0557(3) 0.062(2) Uani 1 1 d . . . . .
H75 H 1.066408 0.365940 1.055958 0.075 Uiso 1 1 calc R U . . .
C76 C 1.1014(6) 0.2371(5) 1.0505(3) 0.0537(18) Uani 1 1 d . . . . .
H76 H 1.193772 0.229983 1.047415 0.064 Uiso 1 1 calc R U . . .
C77 C 1.0167(6) 0.1760(4) 1.0575(3) 0.0442(14) Uani 1 1 d . . . . .
H77 H 1.037854 0.116682 1.058758 0.053 Uiso 1 1 calc R U . . .
C78 C 0.8976(6) 0.2119(4) 1.0652(3) 0.0458(15) Uani 1 1 d . . . . .
H78 H 0.819762 0.182079 1.072842 0.055 Uiso 1 1 calc R U . . .
P5 P 0.99601(13) 0.76135(8) 0.38875(7) 0.0317(3) Uani 1 1 d . . . . .
F1 F 1.0313(5) 0.8345(2) 0.3407(2) 0.0684(12) Uani 1 1 d . . . . .
F2 F 0.9306(5) 0.8205(3) 0.4383(2) 0.0756(13) Uani 1 1 d . . . . .
F3 F 0.8708(4) 0.7581(4) 0.3504(2) 0.0882(16) Uani 1 1 d . . . . .
F4 F 0.9545(6) 0.6886(3) 0.4358(2) 0.0945(18) Uani 1 1 d . . . . .
F5 F 1.0576(6) 0.7011(3) 0.3387(2) 0.0993(19) Uani 1 1 d . U . . .
F6 F 1.1188(4) 0.7665(4) 0.4262(3) 0.1040(19) Uani 1 1 d . U . . .
P6 P 0.50499(14) 0.74556(9) 0.89670(7) 0.0396(3) Uani 1 1 d D . . . .
F7 F 0.4165(6) 0.6939(4) 0.9463(3) 0.0736(17) Uani 0.710(4) 1 d D U P A 1
F8 F 0.4571(12) 0.8207(4) 0.9376(5) 0.118(3) Uani 0.710(4) 1 d D U P A 1
F9 F 0.6057(8) 0.7314(8) 0.9494(5) 0.130(4) Uani 0.710(4) 1 d D U P A 1
F10 F 0.5276(11) 0.6679(5) 0.8567(5) 0.115(3) Uani 0.710(4) 1 d D U P A 1
F11 F 0.3875(6) 0.7644(6) 0.8536(4) 0.102(3) Uani 0.710(4) 1 d D U P A 1
F12 F 0.5829(9) 0.7972(6) 0.8476(4) 0.112(3) Uani 0.710(4) 1 d D U P A 1
F7' F 0.3947(12) 0.7750(11) 0.9402(7) 0.0736(17) Uani 0.290(4) 1 d D . P A 2
F8' F 0.572(2) 0.8102(11) 0.9357(12) 0.118(3) Uani 0.290(4) 1 d D . P A 2
F9' F 0.590(2) 0.6779(12) 0.9293(14) 0.130(4) Uani 0.290(4) 1 d D . P A 2
F10' F 0.454(2) 0.6877(13) 0.8469(10) 0.115(3) Uani 0.290(4) 1 d D . P A 2
F11' F 0.4761(19) 0.8152(11) 0.8443(9) 0.102(3) Uani 0.290(4) 1 d D . P A 2
F12' F 0.6306(13) 0.7398(13) 0.8537(9) 0.112(3) Uani 0.290(4) 1 d D . 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
Ru1 N1 2.019(4) . ?
Ru1 C37 2.195(5) . ?
Ru1 C36 2.215(6) . ?
Ru1 C35 2.216(6) . ?
Ru1 C38 2.217(6) . ?
Ru1 C39 2.224(6) . ?
Ru1 P1 2.2874(13) . ?
Ru1 P2 2.3016(13) . ?
P1 C17 1.831(5) . ?
P1 C11 1.833(5) . ?
P1 C9 1.840(5) . ?
P2 C23 1.830(5) . ?
P2 C29 1.834(5) . ?
P2 C10 1.848(5) . ?
N1 C1 1.132(6) . ?
C1 C2 1.470(7) . ?
C2 C3 1.510(8) . ?
C3 C4 1.370(10) . ?
C3 C8 1.404(9) . ?
C4 C5 1.374(11) . ?
C5 C6 1.381(14) . ?
C6 C7 1.383(14) . ?
C7 C8 1.379(11) . ?
C9 C10 1.535(7) . ?
C11 C12 1.384(7) . ?
C11 C16 1.385(7) . ?
C12 C13 1.399(8) . ?
C13 C14 1.377(9) . ?
C14 C15 1.379(9) . ?
C15 C16 1.393(8) . ?
C17 C18 1.386(7) . ?
C17 C22 1.404(7) . ?
C18 C19 1.393(7) . ?
C19 C20 1.377(9) . ?
C20 C21 1.379(9) . ?
C21 C22 1.393(8) . ?
C23 C24 1.386(7) . ?
C23 C28 1.405(7) . ?
C24 C25 1.385(8) . ?
C25 C26 1.384(8) . ?
C26 C27 1.372(9) . ?
C27 C28 1.381(8) . ?
C29 C34 1.376(8) . ?
C29 C30 1.378(8) . ?
C30 C31 1.406(9) . ?
C31 C32 1.386(11) . ?
C32 C33 1.364(10) . ?
C33 C34 1.395(8) . ?
C35 C36 1.378(9) . ?
C35 C39 1.400(9) . ?
C36 C37 1.419(9) . ?
C37 C38 1.415(10) . ?
C38 C39 1.417(10) . ?
Ru2 N2 2.020(4) . ?
Ru2 C75 2.196(6) . ?
Ru2 C76 2.207(6) . ?
Ru2 C78 2.215(6) . ?
Ru2 C74 2.222(6) . ?
Ru2 C77 2.226(6) . ?
Ru2 P3 2.2889(13) . ?
Ru2 P4 2.2925(14) . ?
P3 C50 1.831(5) . ?
P3 C56 1.831(5) . ?
P3 C48 1.850(5) . ?
P4 C62 1.830(5) . ?
P4 C68 1.835(5) . ?
P4 C49 1.854(5) . ?
N2 C40 1.140(7) . ?
C40 C41 1.473(8) . ?
C41 C42 1.503(9) . ?
C42 C43 1.383(9) . ?
C42 C47 1.395(8) . ?
C43 C44 1.381(9) . ?
C44 C45 1.367(11) . ?
C45 C46 1.373(13) . ?
C46 C47 1.379(11) . ?
C48 C49 1.524(7) . ?
C50 C51 1.381(8) . ?
C50 C55 1.396(7) . ?
C51 C52 1.389(8) . ?
C52 C53 1.380(9) . ?
C53 C54 1.369(9) . ?
C54 C55 1.393(8) . ?
C56 C61 1.382(7) . ?
C56 C57 1.404(7) . ?
C57 C58 1.379(8) . ?
C58 C59 1.381(9) . ?
C59 C60 1.367(9) . ?
C60 C61 1.398(8) . ?
C62 C63 1.370(8) . ?
C62 C67 1.388(7) . ?
C63 C64 1.380(9) . ?
C64 C65 1.381(11) . ?
C65 C66 1.361(10) . ?
C66 C67 1.385(7) . ?
C68 C69 1.388(7) . ?
C68 C73 1.391(7) . ?
C69 C70 1.402(8) . ?
C70 C71 1.375(9) . ?
C71 C72 1.369(9) . ?
C72 C73 1.391(8) . ?
C74 C78 1.396(9) . ?
C74 C75 1.398(11) . ?
C75 C76 1.424(11) . ?
C76 C77 1.398(10) . ?
C77 C78 1.400(9) . ?
P5 F6 1.558(5) . ?
P5 F2 1.568(4) . ?
P5 F5 1.570(4) . ?
P5 F1 1.580(4) . ?
P5 F4 1.583(5) . ?
P5 F3 1.586(4) . ?
P6 F7' 1.538(9) . ?
P6 F12 1.545(6) . ?
P6 F9 1.555(6) . ?
P6 F10' 1.557(10) . ?
P6 F10 1.559(6) . ?
P6 F9' 1.560(10) . ?
P6 F11' 1.568(9) . ?
P6 F11 1.577(5) . ?
P6 F8' 1.577(9) . ?
P6 F8 1.587(7) . ?
P6 F12' 1.593(10) . ?
P6 F7 1.617(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 C37 154.40(19) . . ?
N1 Ru1 C36 124.3(2) . . ?
C37 Ru1 C36 37.5(2) . . ?
N1 Ru1 C35 93.7(2) . . ?
C37 Ru1 C35 61.8(2) . . ?
C36 Ru1 C35 36.2(2) . . ?
N1 Ru1 C38 126.1(2) . . ?
C37 Ru1 C38 37.4(3) . . ?
C36 Ru1 C38 62.1(2) . . ?
C35 Ru1 C38 61.7(2) . . ?
N1 Ru1 C39 94.0(2) . . ?
C37 Ru1 C39 62.2(2) . . ?
C36 Ru1 C39 61.4(2) . . ?
C35 Ru1 C39 36.7(2) . . ?
C38 Ru1 C39 37.2(3) . . ?
N1 Ru1 P1 89.99(12) . . ?
C37 Ru1 P1 107.90(19) . . ?
C36 Ru1 P1 96.82(17) . . ?
C35 Ru1 P1 119.17(18) . . ?
C38 Ru1 P1 143.7(2) . . ?
C39 Ru1 P1 155.76(19) . . ?
N1 Ru1 P2 88.16(12) . . ?
C37 Ru1 P2 111.33(17) . . ?
C36 Ru1 P2 147.47(19) . . ?
C35 Ru1 P2 156.84(18) . . ?
C38 Ru1 P2 98.85(18) . . ?
C39 Ru1 P2 120.1(2) . . ?
P1 Ru1 P2 83.87(5) . . ?
C17 P1 C11 102.9(2) . . ?
C17 P1 C9 104.5(2) . . ?
C11 P1 C9 103.1(2) . . ?
C17 P1 Ru1 116.81(17) . . ?
C11 P1 Ru1 117.52(16) . . ?
C9 P1 Ru1 110.47(18) . . ?
C23 P2 C29 102.9(2) . . ?
C23 P2 C10 100.1(2) . . ?
C29 P2 C10 106.6(3) . . ?
C23 P2 Ru1 122.88(18) . . ?
C29 P2 Ru1 112.45(17) . . ?
C10 P2 Ru1 110.28(17) . . ?
C1 N1 Ru1 172.8(4) . . ?
N1 C1 C2 177.0(6) . . ?
C1 C2 C3 113.2(5) . . ?
C4 C3 C8 118.7(6) . . ?
C4 C3 C2 122.3(5) . . ?
C8 C3 C2 118.8(6) . . ?
C3 C4 C5 120.7(7) . . ?
C4 C5 C6 120.8(9) . . ?
C5 C6 C7 119.4(8) . . ?
C8 C7 C6 119.7(8) . . ?
C7 C8 C3 120.6(8) . . ?
C10 C9 P1 109.6(4) . . ?
C9 C10 P2 110.4(3) . . ?
C12 C11 C16 118.7(5) . . ?
C12 C11 P1 122.3(4) . . ?
C16 C11 P1 118.9(4) . . ?
C11 C12 C13 120.6(5) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 119.9(5) . . ?
C14 C15 C16 120.0(6) . . ?
C11 C16 C15 120.8(5) . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 P1 122.9(4) . . ?
C22 C17 P1 118.4(4) . . ?
C17 C18 C19 120.5(5) . . ?
C20 C19 C18 120.4(6) . . ?
C19 C20 C21 119.9(5) . . ?
C20 C21 C22 120.3(6) . . ?
C21 C22 C17 120.1(5) . . ?
C24 C23 C28 118.5(5) . . ?
C24 C23 P2 120.6(4) . . ?
C28 C23 P2 120.7(4) . . ?
C25 C24 C23 120.2(5) . . ?
C26 C25 C24 120.8(6) . . ?
C27 C26 C25 119.5(5) . . ?
C26 C27 C28 120.4(5) . . ?
C27 C28 C23 120.6(5) . . ?
C34 C29 C30 119.4(5) . . ?
C34 C29 P2 118.0(4) . . ?
C30 C29 P2 122.3(4) . . ?
C29 C30 C31 120.4(6) . . ?
C32 C31 C30 119.0(7) . . ?
C33 C32 C31 120.8(6) . . ?
C32 C33 C34 119.7(6) . . ?
C29 C34 C33 120.7(6) . . ?
C36 C35 C39 109.4(6) . . ?
C36 C35 Ru1 71.9(3) . . ?
C39 C35 Ru1 72.0(4) . . ?
C35 C36 C37 108.1(6) . . ?
C35 C36 Ru1 71.9(3) . . ?
C37 C36 Ru1 70.5(3) . . ?
C38 C37 C36 107.5(5) . . ?
C38 C37 Ru1 72.1(3) . . ?
C36 C37 Ru1 72.0(3) . . ?
C37 C38 C39 107.4(6) . . ?
C37 C38 Ru1 70.5(3) . . ?
C39 C38 Ru1 71.7(4) . . ?
C35 C39 C38 107.6(6) . . ?
C35 C39 Ru1 71.3(4) . . ?
C38 C39 Ru1 71.1(4) . . ?
N2 Ru2 C75 127.2(3) . . ?
N2 Ru2 C76 155.4(2) . . ?
C75 Ru2 C76 37.7(3) . . ?
N2 Ru2 C78 94.4(2) . . ?
C75 Ru2 C78 61.0(3) . . ?
C76 Ru2 C78 61.7(2) . . ?
N2 Ru2 C74 95.0(2) . . ?
C75 Ru2 C74 36.9(3) . . ?
C76 Ru2 C74 62.7(2) . . ?
C78 Ru2 C74 36.7(2) . . ?
N2 Ru2 C77 125.1(2) . . ?
C75 Ru2 C77 61.4(3) . . ?
C76 Ru2 C77 36.8(3) . . ?
C78 Ru2 C77 36.7(2) . . ?
C74 Ru2 C77 61.7(2) . . ?
N2 Ru2 P3 87.78(12) . . ?
C75 Ru2 P3 144.9(2) . . ?
C76 Ru2 P3 108.8(2) . . ?
C78 Ru2 P3 120.46(19) . . ?
C74 Ru2 P3 157.1(2) . . ?
C77 Ru2 P3 98.23(17) . . ?
N2 Ru2 P4 87.61(13) . . ?
C75 Ru2 P4 98.61(19) . . ?
C76 Ru2 P4 111.55(19) . . ?
C78 Ru2 P4 155.50(19) . . ?
C74 Ru2 P4 118.8(2) . . ?
C77 Ru2 P4 147.24(18) . . ?
P3 Ru2 P4 84.00(4) . . ?
C50 P3 C56 103.1(2) . . ?
C50 P3 C48 103.2(2) . . ?
C56 P3 C48 105.1(2) . . ?
C50 P3 Ru2 116.72(17) . . ?
C56 P3 Ru2 118.01(17) . . ?
C48 P3 Ru2 109.21(17) . . ?
C62 P4 C68 102.9(2) . . ?
C62 P4 C49 106.8(2) . . ?
C68 P4 C49 99.9(2) . . ?
C62 P4 Ru2 112.17(18) . . ?
C68 P4 Ru2 123.13(18) . . ?
C49 P4 Ru2 110.28(17) . . ?
C40 N2 Ru2 173.9(4) . . ?
N2 C40 C41 175.0(6) . . ?
C40 C41 C42 114.1(5) . . ?
C43 C42 C47 117.9(7) . . ?
C43 C42 C41 122.5(5) . . ?
C47 C42 C41 119.2(6) . . ?
C44 C43 C42 121.2(6) . . ?
C45 C44 C43 120.5(8) . . ?
C44 C45 C46 119.0(7) . . ?
C45 C46 C47 121.3(7) . . ?
C46 C47 C42 120.0(8) . . ?
C49 C48 P3 109.0(3) . . ?
C48 C49 P4 110.3(3) . . ?
C51 C50 C55 119.3(5) . . ?
C51 C50 P3 118.8(4) . . ?
C55 C50 P3 121.9(4) . . ?
C50 C51 C52 120.6(5) . . ?
C53 C52 C51 120.0(6) . . ?
C54 C53 C52 119.9(6) . . ?
C53 C54 C55 120.8(6) . . ?
C54 C55 C50 119.4(6) . . ?
C61 C56 C57 118.8(5) . . ?
C61 C56 P3 122.3(4) . . ?
C57 C56 P3 118.9(4) . . ?
C58 C57 C56 120.7(5) . . ?
C57 C58 C59 120.0(6) . . ?
C60 C59 C58 119.8(5) . . ?
C59 C60 C61 121.0(6) . . ?
C56 C61 C60 119.7(6) . . ?
C63 C62 C67 118.9(5) . . ?
C63 C62 P4 123.6(4) . . ?
C67 C62 P4 117.3(4) . . ?
C62 C63 C64 119.8(6) . . ?
C63 C64 C65 120.9(6) . . ?
C66 C65 C64 120.0(6) . . ?
C65 C66 C67 119.2(6) . . ?
C66 C67 C62 121.3(5) . . ?
C69 C68 C73 119.5(5) . . ?
C69 C68 P4 119.3(4) . . ?
C73 C68 P4 120.7(4) . . ?
C68 C69 C70 119.8(5) . . ?
C71 C70 C69 120.2(6) . . ?
C72 C71 C70 120.0(5) . . ?
C71 C72 C73 120.9(6) . . ?
C72 C73 C68 119.7(6) . . ?
C78 C74 C75 106.5(6) . . ?
C78 C74 Ru2 71.4(4) . . ?
C75 C74 Ru2 70.5(4) . . ?
C74 C75 C76 109.4(6) . . ?
C74 C75 Ru2 72.6(4) . . ?
C76 C75 Ru2 71.6(4) . . ?
C77 C76 C75 106.3(6) . . ?
C77 C76 Ru2 72.3(3) . . ?
C75 C76 Ru2 70.7(4) . . ?
C76 C77 C78 108.4(6) . . ?
C76 C77 Ru2 70.9(3) . . ?
C78 C77 Ru2 71.2(3) . . ?
C74 C78 C77 109.4(6) . . ?
C74 C78 Ru2 72.0(4) . . ?
C77 C78 Ru2 72.1(3) . . ?
F6 P5 F2 89.2(3) . . ?
F6 P5 F5 92.4(3) . . ?
F2 P5 F5 178.3(3) . . ?
F6 P5 F1 91.3(3) . . ?
F2 P5 F1 91.0(3) . . ?
F5 P5 F1 89.7(3) . . ?
F6 P5 F4 91.1(3) . . ?
F2 P5 F4 88.3(3) . . ?
F5 P5 F4 90.9(3) . . ?
F1 P5 F4 177.4(3) . . ?
F6 P5 F3 178.8(4) . . ?
F2 P5 F3 90.1(3) . . ?
F5 P5 F3 88.3(3) . . ?
F1 P5 F3 87.7(3) . . ?
F4 P5 F3 89.8(3) . . ?
F12 P6 F9 96.8(6) . . ?
F7' P6 F10' 107.1(12) . . ?
F12 P6 F10 93.1(6) . . ?
F9 P6 F10 100.4(6) . . ?
F7' P6 F9' 114.8(14) . . ?
F10' P6 F9' 93.2(14) . . ?
F7' P6 F11' 90.7(11) . . ?
F10' P6 F11' 86.5(13) . . ?
F9' P6 F11' 153.3(14) . . ?
F12 P6 F11 89.7(5) . . ?
F9 P6 F11 170.0(6) . . ?
F10 P6 F11 86.7(6) . . ?
F7' P6 F8' 81.2(12) . . ?
F10' P6 F8' 169.2(14) . . ?
F9' P6 F8' 89.4(13) . . ?
F11' P6 F8' 86.5(12) . . ?
F12 P6 F8 93.7(6) . . ?
F9 P6 F8 86.2(6) . . ?
F10 P6 F8 169.9(6) . . ?
F11 P6 F8 85.8(5) . . ?
F7' P6 F12' 164.2(11) . . ?
F10' P6 F12' 85.8(12) . . ?
F9' P6 F12' 72.6(14) . . ?
F11' P6 F12' 80.8(11) . . ?
F8' P6 F12' 85.0(13) . . ?
F12 P6 F7 176.7(5) . . ?
F9 P6 F7 86.2(5) . . ?
F10 P6 F7 87.7(4) . . ?
F11 P6 F7 87.1(4) . . ?
F8 P6 F7 85.2(5) . . ?

_refine_diff_density_max         1.800
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ic19458
_database_code_depnum_ccdc_archive 'CCDC 1920045'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H9 F5 N4'
_chemical_formula_weight         340.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6879(2)
_cell_length_b                   5.99050(10)
_cell_length_c                   15.1858(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2052(8)
_cell_angle_gamma                90
_cell_volume                     698.28(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      74.96

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.299
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5325
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         74.953
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2818
_reflns_number_gt                2768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.972

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+0.0981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1196 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2818
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.08201(18) 0.1228(2) 0.61723(9) 0.0267(3) Uani 1 1 d . . . . .
N2 N -0.0088(2) -0.0663(3) 0.59986(9) 0.0362(4) Uani 1 1 d . . . . .
N3 N 0.0876(2) -0.1887(3) 0.55217(10) 0.0418(4) Uani 1 1 d . . . . .
N4 N 0.2399(2) -0.0837(3) 0.53711(10) 0.0396(4) Uani 1 1 d . . . . .
C1 C 0.2334(2) 0.1112(3) 0.57718(10) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.3684(2) 0.2888(3) 0.57684(11) 0.0349(4) Uani 1 1 d . . . . .
H2A H 0.3109 0.4319 0.5605 0.042 Uiso 1 1 calc R U . . .
H2B H 0.4500 0.2531 0.5307 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4729(2) 0.3200(3) 0.66402(12) 0.0303(3) Uani 1 1 d . . . . .
C4 C 0.4859(2) 0.1529(3) 0.72743(12) 0.0336(4) Uani 1 1 d . . . . .
H4 H 0.4315 0.0127 0.7159 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5778(2) 0.1889(4) 0.80772(13) 0.0428(5) Uani 1 1 d . . . . .
H5 H 0.5849 0.0745 0.8511 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6587(3) 0.3918(4) 0.82406(15) 0.0490(6) Uani 1 1 d . . . . .
H6 H 0.7200 0.4179 0.8792 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6507(3) 0.5571(4) 0.76045(17) 0.0493(6) Uani 1 1 d . . . . .
H7 H 0.7087 0.6951 0.7714 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5580(2) 0.5215(3) 0.68068(15) 0.0399(4) Uani 1 1 d . . . . .
H8 H 0.5527 0.6357 0.6372 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0041(2) 0.3038(3) 0.66624(11) 0.0305(3) Uani 1 1 d . . . . .
H9A H -0.1229 0.2781 0.6673 0.037 Uiso 1 1 calc R U . . .
H9B H 0.0219 0.4464 0.6350 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0798(2) 0.3241(3) 0.76000(10) 0.0265(3) Uani 1 1 d . . . . .
C11 C 0.0549(2) 0.1597(3) 0.82231(11) 0.0296(3) Uani 1 1 d . . . . .
C12 C 0.1226(2) 0.1778(4) 0.90844(12) 0.0373(4) Uani 1 1 d . . . . .
C13 C 0.2181(3) 0.3631(4) 0.93370(12) 0.0416(5) Uani 1 1 d . . . . .
C14 C 0.2441(2) 0.5306(4) 0.87423(14) 0.0382(4) Uani 1 1 d . . . . .
C15 C 0.1743(2) 0.5095(3) 0.78854(12) 0.0307(4) Uani 1 1 d . . . . .
F1 F -0.03852(14) -0.0214(2) 0.80028(7) 0.0396(3) Uani 1 1 d . . . . .
F2 F 0.09346(18) 0.0168(3) 0.96710(8) 0.0564(4) Uani 1 1 d . . . . .
F3 F 0.2855(2) 0.3788(3) 1.01639(8) 0.0658(5) Uani 1 1 d . . . . .
F4 F 0.33699(17) 0.7109(2) 0.89840(9) 0.0566(4) Uani 1 1 d . . . . .
F5 F 0.20257(14) 0.67632(18) 0.73254(8) 0.0403(3) Uani 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
N1 C1 1.345(2) . ?
N1 N2 1.349(2) . ?
N1 C9 1.463(2) . ?
N2 N3 1.293(2) . ?
N3 N4 1.360(3) . ?
N4 C1 1.319(2) . ?
C1 C2 1.487(3) . ?
C2 C3 1.521(2) . ?
C3 C4 1.388(3) . ?
C3 C8 1.390(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.382(4) . ?
C7 C8 1.387(3) . ?
C9 C10 1.513(2) . ?
C10 C15 1.383(3) . ?
C10 C11 1.387(2) . ?
C11 F1 1.333(2) . ?
C11 C12 1.385(2) . ?
C12 F2 1.340(2) . ?
C12 C13 1.374(3) . ?
C13 F3 1.335(2) . ?
C13 C14 1.372(3) . ?
C14 F4 1.335(2) . ?
C14 C15 1.385(3) . ?
C15 F5 1.338(2) . ?

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
C1 N1 N2 108.64(14) . . ?
C1 N1 C9 131.13(15) . . ?
N2 N1 C9 120.01(14) . . ?
N3 N2 N1 106.22(15) . . ?
N2 N3 N4 110.98(15) . . ?
C1 N4 N3 106.07(16) . . ?
N4 C1 N1 108.08(17) . . ?
N4 C1 C2 125.99(17) . . ?
N1 C1 C2 125.93(16) . . ?
C1 C2 C3 114.82(15) . . ?
C4 C3 C8 119.02(17) . . ?
C4 C3 C2 121.94(17) . . ?
C8 C3 C2 119.04(18) . . ?
C3 C4 C5 120.62(19) . . ?
C6 C5 C4 119.7(2) . . ?
C5 C6 C7 120.17(19) . . ?
C6 C7 C8 120.1(2) . . ?
C7 C8 C3 120.4(2) . . ?
N1 C9 C10 113.06(14) . . ?
C15 C10 C11 116.52(15) . . ?
C15 C10 C9 121.81(16) . . ?
C11 C10 C9 121.65(16) . . ?
F1 C11 C12 118.01(17) . . ?
F1 C11 C10 119.99(15) . . ?
C12 C11 C10 121.99(17) . . ?
F2 C12 C13 120.19(17) . . ?
F2 C12 C11 120.21(19) . . ?
C13 C12 C11 119.60(18) . . ?
F3 C13 C14 120.3(2) . . ?
F3 C13 C12 119.5(2) . . ?
C14 C13 C12 120.16(16) . . ?
F4 C14 C13 120.40(17) . . ?
F4 C14 C15 120.4(2) . . ?
C13 C14 C15 119.23(18) . . ?
F5 C15 C10 120.11(15) . . ?
F5 C15 C14 117.41(17) . . ?
C10 C15 C14 122.47(17) . . ?

_refine_diff_density_max         0.134
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_ic19425
_database_code_depnum_ccdc_archive 'CCDC 1920039'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 N4 P2 Ru'
_chemical_formula_weight         723.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   9.2404(3)
_cell_length_b                   30.6560(11)
_cell_length_c                   11.7644(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3332.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8293
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13746
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7510
_reflns_number_gt                6702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.986

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+0.8625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2832 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.028(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7510
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.45011(3) 0.58253(2) 0.45698(3) 0.01741(7) Uani 1 1 d . . . . .
P1 P 0.34746(11) 0.61072(3) 0.61518(8) 0.0157(2) Uani 1 1 d . . . . .
P2 P 0.33928(11) 0.63904(3) 0.36715(9) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.6328(3) 0.66172(10) 0.5340(3) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.6302(3) 0.62231(10) 0.4823(3) 0.0196(7) Uani 1 1 d . . . . .
N3 N 0.7594(3) 0.61215(11) 0.4420(4) 0.0287(8) Uani 1 1 d . . . . .
N4 N 0.8494(3) 0.64494(11) 0.4666(4) 0.0279(7) Uani 1 1 d . . . . .
C1 C 0.7702(4) 0.67438(13) 0.5223(3) 0.0213(9) Uani 1 1 d . . . . .
C2 C 0.8319(5) 0.71554(13) 0.5694(4) 0.0283(10) Uani 1 1 d . . . . .
H2A H 0.7526 0.7369 0.5793 0.034 Uiso 1 1 calc R U . . .
H2B H 0.9008 0.7278 0.5135 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9090(4) 0.70992(13) 0.6817(4) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.8843(5) 0.67419(15) 0.7520(4) 0.0366(11) Uani 1 1 d . . . . .
H4 H 0.8165 0.6525 0.7297 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9576(6) 0.66982(18) 0.8543(5) 0.0468(13) Uani 1 1 d . . . . .
H5 H 0.9414 0.6449 0.9006 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0538(6) 0.70141(18) 0.8889(5) 0.0455(13) Uani 1 1 d . . . . .
H6 H 1.1028 0.6983 0.9594 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0789(5) 0.73701(15) 0.8229(5) 0.0386(12) Uani 1 1 d . . . . .
H7 H 1.1453 0.7588 0.8472 0.046 Uiso 1 1 calc R U . . .
C8 C 1.0069(5) 0.74149(14) 0.7192(5) 0.0325(12) Uani 1 1 d . . . . .
H8 H 1.0248 0.7664 0.6734 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2753(4) 0.66569(11) 0.5880(3) 0.0194(8) Uani 1 1 d . . . . .
H9A H 0.1943 0.6716 0.6409 0.023 Uiso 1 1 calc R U . . .
H9B H 0.3519 0.6876 0.6023 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2216(4) 0.67007(11) 0.4651(4) 0.0210(8) Uani 1 1 d . . . . .
H10A H 0.2212 0.7012 0.4429 0.025 Uiso 1 1 calc R U . . .
H10B H 0.1212 0.6590 0.4596 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1950(4) 0.57855(12) 0.6689(3) 0.0195(8) Uani 1 1 d . . . . .
C12 C 0.0629(5) 0.58001(14) 0.6135(4) 0.0340(11) Uani 1 1 d . . . . .
H12 H 0.0501 0.5995 0.5515 0.041 Uiso 1 1 calc R U . . .
C13 C -0.0507(5) 0.55363(16) 0.6468(5) 0.0408(12) Uani 1 1 d . . . . .
H13 H -0.1410 0.5554 0.6085 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0333(5) 0.52481(15) 0.7354(5) 0.0390(12) Uani 1 1 d . . . . .
H14 H -0.1109 0.5063 0.7574 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0959(5) 0.52284(16) 0.7915(5) 0.0433(13) Uani 1 1 d . . . . .
H15 H 0.1079 0.5031 0.8531 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2100(5) 0.54969(14) 0.7588(4) 0.0326(11) Uani 1 1 d . . . . .
H16 H 0.2993 0.5482 0.7986 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4577(4) 0.61702(12) 0.7429(3) 0.0183(8) Uani 1 1 d . . . . .
C18 C 0.5687(4) 0.58722(12) 0.7627(4) 0.0229(9) Uani 1 1 d . . . . .
H18 H 0.5892 0.5654 0.7078 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6494(5) 0.58917(13) 0.8619(4) 0.0267(9) Uani 1 1 d . . . . .
H19 H 0.7244 0.5686 0.8749 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6210(5) 0.62108(13) 0.9419(4) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.6749 0.6221 1.0106 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5132(5) 0.65163(15) 0.9212(4) 0.0292(10) Uani 1 1 d . . . . .
H21 H 0.4957 0.6742 0.9747 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4308(5) 0.64926(13) 0.8226(3) 0.0224(9) Uani 1 1 d . . . . .
H22 H 0.3557 0.6698 0.8099 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4581(5) 0.67882(14) 0.2972(3) 0.0258(9) Uani 1 1 d . . . . .
C24 C 0.4277(5) 0.72326(15) 0.2918(4) 0.0359(11) Uani 1 1 d . . . . .
H24 H 0.3451 0.7346 0.3298 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5180(6) 0.75116(19) 0.2310(5) 0.0472(16) Uani 1 1 d . . . . .
H25 H 0.4968 0.7815 0.2277 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6386(6) 0.73495(19) 0.1754(4) 0.0473(15) Uani 1 1 d . . . . .
H26 H 0.6983 0.7539 0.1319 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6716(5) 0.69141(17) 0.1833(4) 0.0391(12) Uani 1 1 d . . . . .
H27 H 0.7556 0.6804 0.1468 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5834(5) 0.66361(16) 0.2441(4) 0.0301(10) Uani 1 1 d . . . . .
H28 H 0.6083 0.6336 0.2499 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2181(4) 0.62280(13) 0.2504(3) 0.0228(9) Uani 1 1 d . . . . .
C30 C 0.2683(5) 0.61943(18) 0.1407(4) 0.0428(13) Uani 1 1 d . . . . .
H30 H 0.3633 0.6292 0.1231 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1826(6) 0.60198(19) 0.0551(4) 0.0519(15) Uani 1 1 d . . . . .
H31 H 0.2196 0.5998 -0.0201 0.062 Uiso 1 1 calc R U . . .
C32 C 0.0458(6) 0.58789(16) 0.0781(4) 0.0404(12) Uani 1 1 d . . . . .
H32 H -0.0120 0.5755 0.0196 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0080(5) 0.59171(15) 0.1868(5) 0.0367(11) Uani 1 1 d . . . . .
H33 H -0.1043 0.5828 0.2028 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0781(5) 0.60854(14) 0.2732(4) 0.0295(10) Uani 1 1 d . . . . .
H34 H 0.0410 0.6103 0.3484 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5454(6) 0.53170(14) 0.3461(4) 0.0390(12) Uani 1 1 d . . . . .
H35 H 0.6227 0.5361 0.2877 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3958(6) 0.53373(14) 0.3275(4) 0.0369(12) Uani 1 1 d . . . . .
H36 H 0.3479 0.5399 0.2530 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3242(6) 0.52289(13) 0.4289(5) 0.0402(14) Uani 1 1 d . . . . .
H37 H 0.2173 0.5196 0.4390 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4305(6) 0.51348(14) 0.5101(4) 0.0409(13) Uani 1 1 d . . . . .
H38 H 0.4123 0.5030 0.5894 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5661(5) 0.51884(12) 0.4600(7) 0.0413(11) Uani 1 1 d . . . . .
H39 H 0.6615 0.5131 0.4972 0.050 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
Ru N2 2.085(3) . ?
Ru C37 2.192(4) . ?
Ru C36 2.193(4) . ?
Ru C38 2.215(4) . ?
Ru C35 2.215(4) . ?
Ru C39 2.228(4) . ?
Ru P1 2.2606(10) . ?
Ru P2 2.2730(10) . ?
P1 C17 1.825(4) . ?
P1 C11 1.832(4) . ?
P1 C9 1.840(4) . ?
P2 C23 1.836(4) . ?
P2 C29 1.840(4) . ?
P2 C10 1.848(4) . ?
N1 C1 1.335(5) . ?
N1 N2 1.353(4) . ?
N2 N3 1.321(4) . ?
N3 N4 1.336(4) . ?
N4 C1 1.334(5) . ?
C1 C2 1.491(5) . ?
C2 C3 1.512(6) . ?
C3 C4 1.391(6) . ?
C3 C8 1.396(6) . ?
C4 C5 1.387(7) . ?
C5 C6 1.376(7) . ?
C6 C7 1.360(7) . ?
C7 C8 1.396(7) . ?
C9 C10 1.535(6) . ?
C11 C12 1.385(6) . ?
C11 C16 1.385(6) . ?
C12 C13 1.381(6) . ?
C13 C14 1.375(7) . ?
C14 C15 1.366(7) . ?
C15 C16 1.392(6) . ?
C17 C22 1.385(5) . ?
C17 C18 1.393(5) . ?
C18 C19 1.386(6) . ?
C19 C20 1.382(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.389(6) . ?
C23 C24 1.392(6) . ?
C23 C28 1.395(6) . ?
C24 C25 1.393(7) . ?
C25 C26 1.385(8) . ?
C26 C27 1.372(7) . ?
C27 C28 1.379(6) . ?
C29 C30 1.376(6) . ?
C29 C34 1.392(6) . ?
C30 C31 1.388(7) . ?
C31 C32 1.363(7) . ?
C32 C33 1.377(7) . ?
C33 C34 1.390(6) . ?
C35 C36 1.401(7) . ?
C35 C39 1.410(9) . ?
C36 C37 1.404(7) . ?
C37 C38 1.401(7) . ?
C38 C39 1.395(8) . ?

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
N2 Ru C37 158.94(16) . . ?
N2 Ru C36 132.92(17) . . ?
C37 Ru C36 37.34(19) . . ?
N2 Ru C38 125.74(18) . . ?
C37 Ru C38 37.06(19) . . ?
C36 Ru C38 61.66(19) . . ?
N2 Ru C35 100.28(16) . . ?
C37 Ru C35 62.32(18) . . ?
C36 Ru C35 37.05(19) . . ?
C38 Ru C35 61.73(19) . . ?
N2 Ru C39 97.25(15) . . ?
C37 Ru C39 61.77(17) . . ?
C36 Ru C39 61.5(2) . . ?
C38 Ru C39 36.6(2) . . ?
C35 Ru C39 37.0(2) . . ?
N2 Ru P1 89.65(9) . . ?
C37 Ru P1 102.71(14) . . ?
C36 Ru P1 137.43(15) . . ?
C38 Ru P1 95.66(14) . . ?
C35 Ru P1 157.04(14) . . ?
C39 Ru P1 121.6(2) . . ?
N2 Ru P2 88.87(9) . . ?
C37 Ru P2 109.05(15) . . ?
C36 Ru P2 95.39(13) . . ?
C38 Ru P2 145.38(16) . . ?
C35 Ru P2 116.19(15) . . ?
C39 Ru P2 153.2(2) . . ?
P1 Ru P2 84.40(4) . . ?
C17 P1 C11 101.65(18) . . ?
C17 P1 C9 104.38(17) . . ?
C11 P1 C9 105.93(18) . . ?
C17 P1 Ru 118.94(13) . . ?
C11 P1 Ru 113.63(13) . . ?
C9 P1 Ru 111.05(13) . . ?
C23 P2 C29 102.06(18) . . ?
C23 P2 C10 106.84(18) . . ?
C29 P2 C10 104.27(19) . . ?
C23 P2 Ru 116.43(14) . . ?
C29 P2 Ru 114.51(13) . . ?
C10 P2 Ru 111.57(14) . . ?
C1 N1 N2 103.3(3) . . ?
N3 N2 N1 110.8(3) . . ?
N3 N2 Ru 122.2(2) . . ?
N1 N2 Ru 126.9(2) . . ?
N2 N3 N4 107.9(3) . . ?
C1 N4 N3 105.9(3) . . ?
N4 C1 N1 112.1(3) . . ?
N4 C1 C2 123.0(4) . . ?
N1 C1 C2 124.9(4) . . ?
C1 C2 C3 114.1(3) . . ?
C4 C3 C8 117.7(4) . . ?
C4 C3 C2 122.2(4) . . ?
C8 C3 C2 120.2(4) . . ?
C5 C4 C3 120.8(4) . . ?
C6 C5 C4 120.3(5) . . ?
C7 C6 C5 120.4(5) . . ?
C6 C7 C8 119.8(4) . . ?
C3 C8 C7 121.1(5) . . ?
C10 C9 P1 111.1(2) . . ?
C9 C10 P2 110.6(2) . . ?
C12 C11 C16 117.9(4) . . ?
C12 C11 P1 119.9(3) . . ?
C16 C11 P1 122.1(3) . . ?
C13 C12 C11 121.1(4) . . ?
C14 C13 C12 120.1(5) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 120.1(5) . . ?
C11 C16 C15 120.9(4) . . ?
C22 C17 C18 119.1(4) . . ?
C22 C17 P1 122.2(3) . . ?
C18 C17 P1 118.7(3) . . ?
C19 C18 C17 120.6(4) . . ?
C20 C19 C18 120.1(4) . . ?
C19 C20 C21 119.6(4) . . ?
C20 C21 C22 120.3(4) . . ?
C17 C22 C21 120.3(4) . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 P2 123.3(4) . . ?
C28 C23 P2 118.4(3) . . ?
C23 C24 C25 120.2(5) . . ?
C26 C25 C24 120.3(5) . . ?
C27 C26 C25 119.7(5) . . ?
C26 C27 C28 120.4(5) . . ?
C27 C28 C23 121.0(5) . . ?
C30 C29 C34 118.1(4) . . ?
C30 C29 P2 121.0(3) . . ?
C34 C29 P2 120.5(3) . . ?
C29 C30 C31 121.1(5) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 119.5(5) . . ?
C32 C33 C34 120.3(5) . . ?
C33 C34 C29 120.5(4) . . ?
C36 C35 C39 107.1(4) . . ?
C36 C35 Ru 70.6(3) . . ?
C39 C35 Ru 72.0(3) . . ?
C35 C36 C37 108.8(5) . . ?
C35 C36 Ru 72.3(3) . . ?
C37 C36 Ru 71.3(3) . . ?
C38 C37 C36 107.3(5) . . ?
C38 C37 Ru 72.3(3) . . ?
C36 C37 Ru 71.4(3) . . ?
C39 C38 C37 108.5(5) . . ?
C39 C38 Ru 72.2(3) . . ?
C37 C38 Ru 70.6(3) . . ?
C38 C39 C35 108.2(5) . . ?
C38 C39 Ru 71.2(2) . . ?
C35 C39 Ru 71.0(2) . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_ic19419
_database_code_depnum_ccdc_archive 'CCDC 1920040'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 F11 N4 P3 Ru'
_chemical_formula_weight         1049.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   20.9469(5)
_cell_length_b                   19.2948(4)
_cell_length_c                   22.1464(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8950.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19858
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51195
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10241
_reflns_number_gt                7791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+10.3035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10241
_refine_ls_number_parameters     629
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.30227(2) 0.29458(2) 0.71765(2) 0.02719(7) Uani 1 1 d . . . . .
P1 P 0.22412(4) 0.32253(4) 0.65037(3) 0.03333(16) Uani 1 1 d . . . . .
P2 P 0.28884(4) 0.18477(4) 0.68207(4) 0.03472(17) Uani 1 1 d . . . . .
N1 N 0.42380(11) 0.35239(12) 0.66466(11) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.37129(10) 0.31396(11) 0.65218(10) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.36873(10) 0.29573(11) 0.59553(10) 0.0297(5) Uani 1 1 d . . . . .
N4 N 0.42142(11) 0.32360(11) 0.57041(10) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.45421(14) 0.35826(14) 0.61282(14) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.51685(15) 0.39371(17) 0.60375(17) 0.0508(8) Uani 1 1 d . . . . .
H2A H 0.5260 0.4235 0.6391 0.061 Uiso 1 1 calc R U . . .
H2B H 0.5142 0.4239 0.5677 0.061 Uiso 1 1 calc R U . . .
C3 C 0.57062(15) 0.3428(2) 0.59559(16) 0.0506(9) Uani 1 1 d . . . . .
C4 C 0.61800(17) 0.3556(2) 0.55327(17) 0.0664(11) Uani 1 1 d . . . . .
H4 H 0.6162 0.3966 0.5296 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6671(2) 0.3101(3) 0.5452(2) 0.0810(15) Uani 1 1 d . . . . .
H5 H 0.6998 0.3204 0.5169 0.097 Uiso 1 1 calc R U . . .
C6 C 0.66955(18) 0.2501(3) 0.5775(2) 0.0771(14) Uani 1 1 d . . . . .
H6 H 0.7030 0.2180 0.5704 0.093 Uiso 1 1 calc R U . . .
C7 C 0.62362(19) 0.2357(3) 0.6204(2) 0.0796(13) Uani 1 1 d . . . . .
H7 H 0.6256 0.1943 0.6435 0.096 Uiso 1 1 calc R U . . .
C8 C 0.57393(17) 0.2834(2) 0.6295(2) 0.0659(11) Uani 1 1 d . . . . .
H8 H 0.5424 0.2745 0.6593 0.079 Uiso 1 1 calc R U . . .
C9 C 0.43315(15) 0.31797(15) 0.50499(13) 0.0398(7) Uani 1 1 d . . . . .
H9A H 0.4762 0.3363 0.4958 0.048 Uiso 1 1 calc R U . . .
H9B H 0.4016 0.3467 0.4831 0.048 Uiso 1 1 calc R U . . .
C10 C 0.42852(14) 0.24425(15) 0.48304(12) 0.0353(6) Uani 1 1 d . . . . .
C11 C 0.48197(15) 0.20315(17) 0.47550(15) 0.0449(7) Uani 1 1 d . . . . .
C12 C 0.47786(17) 0.13649(18) 0.45374(17) 0.0536(9) Uani 1 1 d . . . . .
C13 C 0.41921(18) 0.10928(17) 0.43950(16) 0.0517(8) Uani 1 1 d . . . . .
C14 C 0.36529(16) 0.14841(17) 0.44631(13) 0.0433(7) Uani 1 1 d . . . . .
C15 C 0.37049(14) 0.21505(16) 0.46737(13) 0.0376(7) Uani 1 1 d . . . . .
C16 C 0.2141(4) 0.2519(5) 0.5973(5) 0.0386(15) Uani 0.473(4) 1 d . . P A 1
H16A H 0.1727 0.2564 0.5761 0.046 Uiso 0.473(4) 1 calc R U P A 1
H16B H 0.2486 0.2528 0.5669 0.046 Uiso 0.473(4) 1 calc R U P A 1
C17 C 0.2162(4) 0.1828(4) 0.6334(4) 0.0376(11) Uani 0.473(4) 1 d . . P A 1
H17A H 0.2182 0.1429 0.6053 0.045 Uiso 0.473(4) 1 calc R U P A 1
H17B H 0.1774 0.1781 0.6586 0.045 Uiso 0.473(4) 1 calc R U P A 1
C16' C 0.1916(4) 0.2406(5) 0.6129(4) 0.0386(15) Uani 0.527(4) 1 d . . P A 2
H16C H 0.1546 0.2232 0.6362 0.046 Uiso 0.527(4) 1 calc R U P A 2
H16D H 0.1770 0.2516 0.5715 0.046 Uiso 0.527(4) 1 calc R U P A 2
C17' C 0.2423(3) 0.1860(3) 0.6104(3) 0.0376(11) Uani 0.527(4) 1 d . . P A 2
H17C H 0.2714 0.1953 0.5761 0.045 Uiso 0.527(4) 1 calc R U P A 2
H17D H 0.2223 0.1401 0.6039 0.045 Uiso 0.527(4) 1 calc R U P A 2
C18 C 0.24260(15) 0.38921(17) 0.59390(13) 0.0418(7) Uani 1 1 d . . . . .
C19 C 0.29044(16) 0.43708(17) 0.60423(15) 0.0465(8) Uani 1 1 d . . . . .
H19 H 0.3133 0.4358 0.6412 0.056 Uiso 1 1 calc R U . . .
C20 C 0.30565(19) 0.4871(2) 0.56137(18) 0.0602(10) Uani 1 1 d . . . . .
H20 H 0.3393 0.5190 0.5686 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2713(2) 0.4898(3) 0.5082(2) 0.0801(14) Uani 1 1 d . . . . .
H21 H 0.2817 0.5234 0.4785 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2223(2) 0.4443(3) 0.4981(2) 0.0879(15) Uani 1 1 d . . . . .
H22 H 0.1980 0.4474 0.4620 0.105 Uiso 1 1 calc R U . . .
C23 C 0.20790(18) 0.3935(2) 0.54052(16) 0.0637(10) Uani 1 1 d . . . . .
H23 H 0.1743 0.3617 0.5330 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1498(10) 0.3518(9) 0.6737(8) 0.0283(19) Uani 0.473(4) 1 d D U P A 1
C25 C 0.0993(10) 0.3066(12) 0.6814(18) 0.058(3) Uani 0.473(4) 1 d D . P A 1
H25 H 0.1046 0.2589 0.6722 0.070 Uiso 0.473(4) 1 calc R U P A 1
C26 C 0.0411(8) 0.3305(8) 0.7026(7) 0.063(2) Uani 0.473(4) 1 d D . P A 1
H26 H 0.0051 0.3005 0.7021 0.075 Uiso 0.473(4) 1 calc R U P A 1
C27 C 0.0345(6) 0.3972(6) 0.7243(6) 0.0486(19) Uani 0.473(4) 1 d D U P A 1
H27 H -0.0049 0.4113 0.7417 0.058 Uiso 0.473(4) 1 calc R U P A 1
C28 C 0.0844(8) 0.4431(8) 0.7209(11) 0.0509(18) Uani 0.473(4) 1 d D U P A 1
H28 H 0.0819 0.4883 0.7379 0.061 Uiso 0.473(4) 1 calc R U P A 1
C29 C 0.1387(8) 0.4199(12) 0.6914(14) 0.037(3) Uani 0.473(4) 1 d D . P A 1
H29 H 0.1708 0.4532 0.6825 0.044 Uiso 0.473(4) 1 calc R U P A 1
C24' C 0.1483(9) 0.3588(8) 0.6863(7) 0.0283(19) Uani 0.527(4) 1 d D . P A 2
C25' C 0.0929(9) 0.3210(10) 0.6939(15) 0.058(3) Uani 0.527(4) 1 d D . P A 2
H25' H 0.0914 0.2742 0.6807 0.070 Uiso 0.527(4) 1 calc R U P A 2
C26' C 0.0393(7) 0.3505(6) 0.7207(7) 0.063(2) Uani 0.527(4) 1 d D . P A 2
H26' H 0.0036 0.3225 0.7309 0.075 Uiso 0.527(4) 1 calc R U P A 2
C27' C 0.0384(6) 0.4209(4) 0.7322(6) 0.0486(19) Uani 0.527(4) 1 d D . P A 2
H27' H 0.0012 0.4426 0.7479 0.058 Uiso 0.527(4) 1 calc R U P A 2
C28' C 0.0923(7) 0.4585(7) 0.7204(10) 0.0509(18) Uani 0.527(4) 1 d D . P A 2
H28' H 0.0909 0.5074 0.7258 0.061 Uiso 0.527(4) 1 calc R U P A 2
C29' C 0.1488(7) 0.4288(10) 0.7010(12) 0.037(3) Uani 0.527(4) 1 d D . P A 2
H29' H 0.1868 0.4554 0.6978 0.044 Uiso 0.527(4) 1 calc R U P A 2
C30 C 0.2658(8) 0.1218(11) 0.7453(6) 0.034(2) Uani 0.473(4) 1 d . U P A 1
C31 C 0.2025(6) 0.1038(6) 0.7577(5) 0.0496(18) Uani 0.473(4) 1 d . . P A 1
H31 H 0.1689 0.1213 0.7331 0.059 Uiso 0.473(4) 1 calc R U P A 1
C32 C 0.1885(6) 0.0597(6) 0.8068(6) 0.058(2) Uani 0.473(4) 1 d . . P A 1
H32 H 0.1455 0.0480 0.8157 0.070 Uiso 0.473(4) 1 calc R U P A 1
C33 C 0.2366(6) 0.0342(6) 0.8411(5) 0.061(3) Uani 0.473(4) 1 d . . P A 1
H33 H 0.2274 0.0026 0.8729 0.073 Uiso 0.473(4) 1 calc R U P A 1
C34 C 0.2988(6) 0.0539(8) 0.8302(6) 0.062(3) Uani 0.473(4) 1 d . . P A 1
H34 H 0.3320 0.0377 0.8559 0.075 Uiso 0.473(4) 1 calc R U P A 1
C35 C 0.3133(6) 0.0973(15) 0.7820(12) 0.046(2) Uani 0.473(4) 1 d . . P A 1
H35A H 0.3564 0.1099 0.7744 0.055 Uiso 0.473(4) 1 calc R U P A 1
C30' C 0.2551(7) 0.1229(9) 0.7308(5) 0.034(2) Uani 0.527(4) 1 d . . P A 2
C31' C 0.1912(5) 0.1080(6) 0.7306(4) 0.0496(18) Uani 0.527(4) 1 d . . P A 2
H31' H 0.1648 0.1250 0.6990 0.059 Uiso 0.527(4) 1 calc R U P A 2
C32' C 0.1648(5) 0.0683(4) 0.7765(4) 0.058(2) Uani 0.527(4) 1 d . . P A 2
H32' H 0.1205 0.0577 0.7758 0.070 Uiso 0.527(4) 1 calc R U P A 2
C33' C 0.2022(6) 0.0443(5) 0.8227(5) 0.061(3) Uani 0.527(4) 1 d . . P A 2
H33' H 0.1831 0.0199 0.8552 0.073 Uiso 0.527(4) 1 calc R U P A 2
C34' C 0.2662(6) 0.0549(7) 0.8226(6) 0.062(3) Uani 0.527(4) 1 d . . P A 2
H34' H 0.2925 0.0356 0.8532 0.075 Uiso 0.527(4) 1 calc R U P A 2
C35' C 0.2925(5) 0.0951(13) 0.7759(10) 0.046(2) Uani 0.527(4) 1 d . . P A 2
H35' H 0.3372 0.1034 0.7755 0.055 Uiso 0.527(4) 1 calc R U P A 2
C36 C 0.35853(17) 0.14029(15) 0.65124(14) 0.0451(8) Uani 1 1 d . . . . .
C37 C 0.3530(2) 0.08820(17) 0.60752(16) 0.0632(11) Uani 1 1 d . . . . .
H37 H 0.3121 0.0751 0.5928 0.076 Uiso 1 1 calc R U . . .
C38 C 0.4078(3) 0.0558(2) 0.5858(2) 0.0848(14) Uani 1 1 d . U . . .
H38 H 0.4043 0.0212 0.5555 0.102 Uiso 1 1 calc R U . . .
C39 C 0.4659(3) 0.0731(2) 0.6075(2) 0.0918(15) Uani 1 1 d . U . . .
H39 H 0.5028 0.0504 0.5921 0.110 Uiso 1 1 calc R U . . .
C40 C 0.4726(2) 0.1233(2) 0.6516(2) 0.0831(15) Uani 1 1 d . . . . .
H40 H 0.5135 0.1345 0.6673 0.100 Uiso 1 1 calc R U . . .
C41 C 0.41815(17) 0.15692(17) 0.67249(18) 0.0560(9) Uani 1 1 d . . . . .
H41 H 0.4223 0.1922 0.7021 0.067 Uiso 1 1 calc R U . . .
C42 C 0.3493(2) 0.3610(2) 0.78662(16) 0.0672(12) Uani 1 1 d . . . . .
H42 H 0.3865 0.3924 0.7791 0.081 Uiso 1 1 calc R U . . .
C43 C 0.2866(2) 0.3797(2) 0.78294(15) 0.0602(10) Uani 1 1 d . . . . .
H43 H 0.2704 0.4270 0.7727 0.072 Uiso 1 1 calc R U . . .
C44 C 0.24871(17) 0.3232(2) 0.79885(14) 0.0511(9) Uani 1 1 d . . . . .
H44 H 0.2012 0.3235 0.8030 0.061 Uiso 1 1 calc R U . . .
C45 C 0.28903(19) 0.26828(18) 0.81315(13) 0.0527(9) Uani 1 1 d . . . . .
H45 H 0.2755 0.2222 0.8293 0.063 Uiso 1 1 calc R U . . .
C46 C 0.35332(18) 0.2913(2) 0.80564(15) 0.0640(12) Uani 1 1 d . . . . .
H46 H 0.3931 0.2648 0.8152 0.077 Uiso 1 1 calc R U . . .
F1 F 0.53978(9) 0.22792(12) 0.48933(11) 0.0663(6) Uani 1 1 d . . . . .
F2 F 0.53064(11) 0.09783(12) 0.44809(13) 0.0873(8) Uani 1 1 d . . . . .
F3 F 0.41429(12) 0.04381(11) 0.41930(12) 0.0785(7) Uani 1 1 d . . . . .
F4 F 0.30810(9) 0.12140(11) 0.43293(9) 0.0596(5) Uani 1 1 d . . . . .
F5 F 0.31708(8) 0.25311(10) 0.47215(8) 0.0510(5) Uani 1 1 d . . . . .
P3 P 0.51331(5) 0.39505(5) 0.35813(4) 0.0543(2) Uani 1 1 d . . . . .
F6 F 0.5626(2) 0.3561(2) 0.39804(18) 0.177(2) Uani 1 1 d . . . . .
F7 F 0.46661(18) 0.4355(2) 0.31908(17) 0.1445(14) Uani 1 1 d . . . . .
F8 F 0.48898(17) 0.43244(13) 0.41688(13) 0.1073(10) Uani 1 1 d . U . . .
F9 F 0.54178(18) 0.35605(16) 0.30158(13) 0.1163(11) Uani 1 1 d . . . . .
F10 F 0.46594(19) 0.33498(15) 0.37009(15) 0.1285(13) Uani 1 1 d . . . . .
F11 F 0.56019(18) 0.45783(19) 0.34804(17) 0.1426(14) Uani 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
Ru N2 2.081(2) . ?
Ru C44 2.190(3) . ?
Ru C45 2.193(3) . ?
Ru C43 2.212(3) . ?
Ru C46 2.224(3) . ?
Ru C42 2.224(3) . ?
Ru P2 2.2778(7) . ?
Ru P1 2.2784(8) . ?
P1 C24 1.73(2) . ?
P1 C16 1.812(11) . ?
P1 C18 1.836(3) . ?
P1 C24' 1.908(18) . ?
P1 C16' 1.910(9) . ?
P2 C30' 1.757(16) . ?
P2 C36 1.826(3) . ?
P2 C17' 1.862(7) . ?
P2 C17 1.865(8) . ?
P2 C30 1.916(17) . ?
N1 C1 1.318(4) . ?
N1 N2 1.355(3) . ?
N2 N3 1.304(3) . ?
N3 N4 1.348(3) . ?
N4 C1 1.342(4) . ?
N4 C9 1.473(4) . ?
C1 C2 1.493(4) . ?
C2 C3 1.505(5) . ?
C3 C8 1.372(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.364(6) . ?
C5 C6 1.362(7) . ?
C6 C7 1.381(6) . ?
C7 C8 1.403(5) . ?
C9 C10 1.506(4) . ?
C10 C11 1.382(4) . ?
C10 C15 1.384(4) . ?
C11 F1 1.337(4) . ?
C11 C12 1.376(5) . ?
C12 F2 1.340(4) . ?
C12 C13 1.373(5) . ?
C13 F3 1.344(4) . ?
C13 C14 1.367(5) . ?
C14 F4 1.340(3) . ?
C14 C15 1.372(4) . ?
C15 F5 1.342(3) . ?
C16 C17 1.555(13) . ?
C16' C17' 1.498(12) . ?
C18 C19 1.382(5) . ?
C18 C23 1.390(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.381(6) . ?
C21 C22 1.370(7) . ?
C22 C23 1.389(6) . ?
C24 C25 1.381(9) . ?
C24 C29 1.391(8) . ?
C25 C26 1.386(9) . ?
C26 C27 1.381(8) . ?
C27 C28 1.374(9) . ?
C28 C29 1.387(9) . ?
C24' C25' 1.381(8) . ?
C24' C29' 1.389(8) . ?
C25' C26' 1.393(8) . ?
C26' C27' 1.381(8) . ?
C27' C28' 1.369(8) . ?
C28' C29' 1.384(8) . ?
C30 C35 1.37(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.411(16) . ?
C32 C33 1.356(16) . ?
C33 C34 1.378(18) . ?
C34 C35 1.39(3) . ?
C30' C31' 1.370(19) . ?
C30' C35' 1.378(19) . ?
C31' C32' 1.387(12) . ?
C32' C33' 1.370(13) . ?
C33' C34' 1.356(16) . ?
C34' C35' 1.40(3) . ?
C36 C41 1.373(5) . ?
C36 C37 1.400(5) . ?
C37 C38 1.394(6) . ?
C38 C39 1.349(7) . ?
C39 C40 1.383(7) . ?
C40 C41 1.392(5) . ?
C42 C43 1.365(6) . ?
C42 C46 1.412(6) . ?
C43 C44 1.393(5) . ?
C44 C45 1.392(5) . ?
C45 C46 1.428(5) . ?
P3 F7 1.522(3) . ?
P3 F10 1.548(3) . ?
P3 F6 1.553(3) . ?
P3 F8 1.573(3) . ?
P3 F11 1.575(3) . ?
P3 F9 1.578(3) . ?

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
N2 Ru C44 151.93(12) . . ?
N2 Ru C45 143.26(12) . . ?
C44 Ru C45 37.03(13) . . ?
N2 Ru C43 115.16(13) . . ?
C44 Ru C43 36.88(14) . . ?
C45 Ru C43 61.48(14) . . ?
N2 Ru C46 106.35(12) . . ?
C44 Ru C46 62.23(13) . . ?
C45 Ru C46 37.72(14) . . ?
C43 Ru C46 61.30(15) . . ?
N2 Ru C42 93.84(12) . . ?
C44 Ru C42 61.18(14) . . ?
C45 Ru C42 61.77(14) . . ?
C43 Ru C42 35.84(15) . . ?
C46 Ru C42 37.01(16) . . ?
N2 Ru P2 90.68(6) . . ?
C44 Ru P2 117.09(11) . . ?
C45 Ru P2 95.90(9) . . ?
C43 Ru P2 153.90(11) . . ?
C46 Ru P2 109.64(12) . . ?
C42 Ru P2 145.93(14) . . ?
N2 Ru P1 90.06(6) . . ?
C44 Ru P1 96.26(10) . . ?
C45 Ru P1 126.49(11) . . ?
C43 Ru P1 98.33(11) . . ?
C46 Ru P1 157.72(9) . . ?
C42 Ru P1 129.12(14) . . ?
P2 Ru P1 84.56(3) . . ?
C24 P1 C16 109.5(6) . . ?
C24 P1 C18 99.4(6) . . ?
C16 P1 C18 96.3(3) . . ?
C18 P1 C24' 101.7(5) . . ?
C18 P1 C16' 111.1(3) . . ?
C24' P1 C16' 100.8(5) . . ?
C24 P1 Ru 121.8(6) . . ?
C16 P1 Ru 109.2(4) . . ?
C18 P1 Ru 117.38(11) . . ?
C24' P1 Ru 114.3(5) . . ?
C16' P1 Ru 110.1(3) . . ?
C30' P2 C36 103.4(5) . . ?
C30' P2 C17' 108.7(4) . . ?
C36 P2 C17' 96.1(2) . . ?
C36 P2 C17 115.2(3) . . ?
C36 P2 C30 100.2(6) . . ?
C17 P2 C30 101.8(5) . . ?
C30' P2 Ru 118.0(5) . . ?
C36 P2 Ru 117.90(11) . . ?
C17' P2 Ru 110.4(2) . . ?
C17 P2 Ru 108.7(2) . . ?
C30 P2 Ru 111.6(5) . . ?
C1 N1 N2 105.2(2) . . ?
N3 N2 N1 112.2(2) . . ?
N3 N2 Ru 126.38(17) . . ?
N1 N2 Ru 121.34(17) . . ?
N2 N3 N4 104.8(2) . . ?
C1 N4 N3 109.2(2) . . ?
C1 N4 C9 129.7(2) . . ?
N3 N4 C9 120.9(2) . . ?
N1 C1 N4 108.6(2) . . ?
N1 C1 C2 125.5(3) . . ?
N4 C1 C2 125.7(3) . . ?
C1 C2 C3 112.0(3) . . ?
C8 C3 C4 118.8(4) . . ?
C8 C3 C2 121.2(3) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 120.9(5) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C6 C7 C8 118.9(5) . . ?
C3 C8 C7 120.5(4) . . ?
N4 C9 C10 112.1(2) . . ?
C11 C10 C15 116.6(3) . . ?
C11 C10 C9 121.9(3) . . ?
C15 C10 C9 121.5(3) . . ?
F1 C11 C12 118.1(3) . . ?
F1 C11 C10 120.0(3) . . ?
C12 C11 C10 121.9(3) . . ?
F2 C12 C13 120.3(3) . . ?
F2 C12 C11 120.1(3) . . ?
C13 C12 C11 119.6(3) . . ?
F3 C13 C14 119.5(3) . . ?
F3 C13 C12 120.3(3) . . ?
C14 C13 C12 120.2(3) . . ?
F4 C14 C13 120.0(3) . . ?
F4 C14 C15 120.7(3) . . ?
C13 C14 C15 119.3(3) . . ?
F5 C15 C14 118.3(3) . . ?
F5 C15 C10 119.3(3) . . ?
C14 C15 C10 122.4(3) . . ?
C17 C16 P1 108.0(7) . . ?
C16 C17 P2 107.6(5) . . ?
C17' C16' P1 110.2(5) . . ?
C16' C17' P2 110.4(5) . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 P1 120.6(2) . . ?
C23 C18 P1 120.7(3) . . ?
C18 C19 C20 121.1(3) . . ?
C21 C20 C19 119.3(4) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 120.3(4) . . ?
C22 C23 C18 120.2(4) . . ?
C25 C24 C29 115.7(19) . . ?
C25 C24 P1 121.2(13) . . ?
C29 C24 P1 122.8(14) . . ?
C24 C25 C26 120.4(17) . . ?
C27 C26 C25 121.0(15) . . ?
C28 C27 C26 120.4(14) . . ?
C27 C28 C29 116.2(16) . . ?
C28 C29 C24 125(2) . . ?
C25' C24' C29' 119.3(16) . . ?
C25' C24' P1 123.8(10) . . ?
C29' C24' P1 116.6(12) . . ?
C24' C25' C26' 121.0(14) . . ?
C27' C26' C25' 119.4(13) . . ?
C28' C27' C26' 118.4(12) . . ?
C27' C28' C29' 123.0(14) . . ?
C28' C29' C24' 118.1(16) . . ?
C35 C30 C31 119.2(15) . . ?
C35 C30 P2 118.0(15) . . ?
C31 C30 P2 122.6(10) . . ?
C30 C31 C32 119.8(11) . . ?
C33 C32 C31 119.9(13) . . ?
C32 C33 C34 120.2(12) . . ?
C33 C34 C35 120.5(10) . . ?
C30 C35 C34 120.3(14) . . ?
C31' C30' C35' 118.4(14) . . ?
C31' C30' P2 122.3(9) . . ?
C35' C30' P2 118.8(12) . . ?
C30' C31' C32' 120.3(9) . . ?
C33' C32' C31' 120.3(10) . . ?
C34' C33' C32' 121.0(11) . . ?
C33' C34' C35' 118.1(10) . . ?
C30' C35' C34' 121.8(11) . . ?
C41 C36 C37 118.7(3) . . ?
C41 C36 P2 119.3(2) . . ?
C37 C36 P2 122.0(3) . . ?
C38 C37 C36 119.5(4) . . ?
C39 C38 C37 120.7(4) . . ?
C38 C39 C40 121.0(4) . . ?
C39 C40 C41 118.6(5) . . ?
C36 C41 C40 121.5(4) . . ?
C43 C42 C46 109.0(4) . . ?
C43 C42 Ru 71.6(2) . . ?
C46 C42 Ru 71.5(2) . . ?
C42 C43 C44 109.1(4) . . ?
C42 C43 Ru 72.6(2) . . ?
C44 C43 Ru 70.70(19) . . ?
C45 C44 C43 107.9(3) . . ?
C45 C44 Ru 71.57(18) . . ?
C43 C44 Ru 72.42(19) . . ?
C44 C45 C46 108.0(3) . . ?
C44 C45 Ru 71.40(18) . . ?
C46 C45 Ru 72.32(19) . . ?
C42 C46 C45 106.0(3) . . ?
C42 C46 Ru 71.5(2) . . ?
C45 C46 Ru 69.96(18) . . ?
F7 P3 F10 94.0(2) . . ?
F7 P3 F6 177.9(3) . . ?
F10 P3 F6 88.1(3) . . ?
F7 P3 F8 91.5(2) . . ?
F10 P3 F8 89.67(16) . . ?
F6 P3 F8 88.1(2) . . ?
F7 P3 F11 85.7(2) . . ?
F10 P3 F11 177.73(19) . . ?
F6 P3 F11 92.2(3) . . ?
F8 P3 F11 88.09(17) . . ?
F7 P3 F9 92.1(2) . . ?
F10 P3 F9 91.21(18) . . ?
F6 P3 F9 88.3(2) . . ?
F8 P3 F9 176.2(2) . . ?
F11 P3 F9 91.06(18) . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_ic19626
_database_code_depnum_ccdc_archive 'CCDC 1920044'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 Cl2 F6 N5 P3 Ru'
_chemical_formula_weight         1069.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.5765(2)
_cell_length_b                   20.0279(4)
_cell_length_c                   22.2569(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.6313(7)
_cell_angle_gamma                90
_cell_volume                     4705.10(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18514
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33066
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13697
_reflns_number_gt                10630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+4.9283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13697
_refine_ls_number_parameters     602
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.64754(2) 0.97927(2) 0.67934(2) 0.01723(5) Uani 1 1 d . . . . .
P1 P 0.58947(6) 0.92612(3) 0.76487(3) 0.01942(12) Uani 1 1 d . . . . .
P2 P 0.48289(5) 0.92047(3) 0.63350(3) 0.01906(12) Uani 1 1 d . . . . .
N1 N 0.88597(19) 0.90948(10) 0.64338(10) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.76584(18) 0.90029(9) 0.66071(9) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.73870(19) 0.83717(10) 0.66646(9) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.84381(19) 0.80434(10) 0.65297(10) 0.0225(4) Uani 1 1 d . . . . .
N5 N 0.330(4) 0.576(4) 0.522(3) 0.092(9) Uani 0.534(4) 1 d . . P A 1
N5' N 0.362(5) 0.571(4) 0.510(3) 0.092(9) Uani 0.466(4) 1 d . . P A 2
C1 C 0.9330(2) 0.84880(12) 0.63913(12) 0.0248(5) Uani 1 1 d . . . . .
C2 C 1.0602(2) 0.83166(13) 0.61869(14) 0.0312(6) Uani 1 1 d . . . . .
H2A H 1.105399 0.802954 0.649250 0.037 Uiso 1 1 calc R U . . .
H2B H 1.110184 0.873088 0.614924 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0509(3) 0.79554(14) 0.55860(15) 0.0364(7) Uani 1 1 d . . . . .
C4 C 1.1222(3) 0.73830(15) 0.54925(17) 0.0432(8) Uani 1 1 d . . . . .
H4 H 1.178641 0.721842 0.580702 0.052 Uiso 1 1 calc R U . . .
C5 C 1.1113(4) 0.70520(18) 0.4944(2) 0.0602(11) Uani 1 1 d . . . . .
H5 H 1.161225 0.666655 0.488328 0.072 Uiso 1 1 calc R U . . .
C6 C 1.0284(5) 0.7280(2) 0.44879(19) 0.0701(12) Uani 1 1 d . . . . .
H6 H 1.019248 0.704573 0.411646 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9593(4) 0.7845(2) 0.45726(18) 0.0680(12) Uani 1 1 d . . . . .
H7 H 0.903762 0.800907 0.425421 0.082 Uiso 1 1 calc R U . . .
C8 C 0.9694(4) 0.81829(18) 0.51170(16) 0.0511(9) Uani 1 1 d . . . . .
H8 H 0.920125 0.857271 0.516968 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8513(2) 0.73144(12) 0.66087(13) 0.0268(5) Uani 1 1 d . . . . .
H9A H 0.854537 0.720743 0.704370 0.032 Uiso 1 1 calc R U . . .
H9B H 0.930426 0.714848 0.644591 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7400(2) 0.69652(12) 0.62959(13) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.7428(3) 0.67943(16) 0.56945(14) 0.0411(7) Uani 1 1 d . . . . .
H11 H 0.814665 0.690172 0.547790 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6404(4) 0.64659(18) 0.54094(16) 0.0531(9) Uani 1 1 d . . . . .
H12 H 0.641774 0.634832 0.499635 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5362(3) 0.63096(16) 0.57282(17) 0.0473(8) Uani 1 1 d . . . . .
C14 C 0.5321(3) 0.64784(15) 0.63262(16) 0.0429(8) Uani 1 1 d . . . . .
H14 H 0.460105 0.636933 0.654112 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6338(3) 0.68081(14) 0.66099(14) 0.0335(6) Uani 1 1 d . . . . .
H15 H 0.631486 0.692891 0.702182 0.040 Uiso 1 1 calc R U . . .
C16 C 0.419(5) 0.598(3) 0.548(2) 0.061(5) Uani 0.534(4) 1 d . . P A 1
C16' C 0.442(5) 0.598(4) 0.535(2) 0.061(5) Uani 0.466(4) 1 d . . P A 2
C17 C 0.4350(2) 0.88508(12) 0.74957(11) 0.0238(5) Uani 1 1 d . . . . .
H17A H 0.424774 0.848699 0.778983 0.029 Uiso 1 1 calc R U . . .
H17B H 0.365894 0.917798 0.753762 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4273(2) 0.85668(12) 0.68588(11) 0.0232(5) Uani 1 1 d . . . . .
H18A H 0.338826 0.844025 0.673891 0.028 Uiso 1 1 calc R U . . .
H18B H 0.480791 0.816214 0.684407 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6972(2) 0.86050(12) 0.79354(11) 0.0242(5) Uani 1 1 d . . . . .
C20 C 0.8268(3) 0.87474(14) 0.79835(13) 0.0317(6) Uani 1 1 d . . . . .
H20 H 0.855352 0.918437 0.789622 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9146(3) 0.82537(15) 0.81586(14) 0.0398(7) Uani 1 1 d . . . . .
H21 H 1.002516 0.835411 0.818868 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8735(3) 0.76205(15) 0.82876(14) 0.0420(8) Uani 1 1 d . . . . .
H22 H 0.933184 0.728248 0.840265 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7460(3) 0.74768(14) 0.82500(13) 0.0383(7) Uani 1 1 d . . . . .
H23 H 0.718205 0.704158 0.834869 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6573(3) 0.79617(13) 0.80691(12) 0.0293(6) Uani 1 1 d . . . . .
H24 H 0.569625 0.785429 0.803679 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5651(2) 0.97708(12) 0.83140(11) 0.0226(5) Uani 1 1 d . . . . .
C26 C 0.6322(3) 0.96707(13) 0.88642(12) 0.0315(6) Uani 1 1 d . . . . .
H26 H 0.693649 0.932512 0.890540 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6097(3) 1.00736(16) 0.93532(14) 0.0419(7) Uani 1 1 d . . . . .
H27 H 0.656032 1.000307 0.972764 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5205(3) 1.05762(15) 0.92986(14) 0.0406(7) Uani 1 1 d . . . . .
H28 H 0.505166 1.084823 0.963595 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4536(3) 1.06844(14) 0.87553(14) 0.0359(6) Uani 1 1 d . . . . .
H29 H 0.392198 1.103057 0.871783 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4761(3) 1.02876(13) 0.82655(13) 0.0304(6) Uani 1 1 d . . . . .
H30 H 0.430598 1.036705 0.789064 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5150(2) 0.87329(12) 0.56597(11) 0.0228(5) Uani 1 1 d . . . . .
C32 C 0.6077(2) 0.89550(13) 0.52943(12) 0.0269(5) Uani 1 1 d . . . . .
H32 H 0.654667 0.934574 0.540293 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6329(3) 0.86144(15) 0.47721(12) 0.0332(6) Uani 1 1 d . . . . .
H33 H 0.696900 0.877175 0.452695 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5650(3) 0.80472(14) 0.46086(13) 0.0354(6) Uani 1 1 d . . . . .
H34 H 0.583290 0.780841 0.425571 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4702(3) 0.78284(14) 0.49605(14) 0.0402(7) Uani 1 1 d . . . . .
H35 H 0.421535 0.744644 0.484185 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4456(3) 0.81650(14) 0.54882(14) 0.0342(6) Uani 1 1 d . . . . .
H36 H 0.381410 0.800690 0.573196 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3372(2) 0.96596(11) 0.61067(11) 0.0214(5) Uani 1 1 d . . . . .
C38 C 0.2764(2) 0.95983(13) 0.55358(12) 0.0274(5) Uani 1 1 d . . . . .
H38 H 0.312465 0.932753 0.524065 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1630(3) 0.99327(15) 0.53966(13) 0.0339(6) Uani 1 1 d . . . . .
H39 H 0.122818 0.989354 0.500417 0.041 Uiso 1 1 calc R U . . .
C40 C 0.1082(2) 1.03196(14) 0.58208(13) 0.0309(6) Uani 1 1 d . . . . .
H40 H 0.029806 1.053771 0.572316 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1672(2) 1.03896(14) 0.63866(13) 0.0297(6) Uani 1 1 d . . . . .
H41 H 0.130068 1.065743 0.668040 0.036 Uiso 1 1 calc R U . . .
C42 C 0.2817(2) 1.00653(13) 0.65249(12) 0.0279(5) Uani 1 1 d . . . . .
H42 H 0.322955 1.012176 0.691332 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6230(3) 1.07181(13) 0.62560(16) 0.0395(7) Uani 1 1 d . . . . .
H43 H 0.568479 1.076578 0.587478 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5843(3) 1.08338(13) 0.68354(18) 0.0445(9) Uani 1 1 d . . . . .
H44 H 0.498734 1.099077 0.694098 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6923(3) 1.07521(13) 0.72398(15) 0.0440(8) Uani 1 1 d . . . . .
H45 H 0.695749 1.083530 0.768355 0.053 Uiso 1 1 calc R U . . .
C46 C 0.7953(3) 1.05766(13) 0.69062(15) 0.0352(7) Uani 1 1 d . . . . .
H46 H 0.884831 1.051126 0.706776 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7508(3) 1.05570(13) 0.62931(14) 0.0325(6) Uani 1 1 d . . . . .
H47 H 0.803632 1.046939 0.594445 0.039 Uiso 1 1 calc R U . . .
P3 P 0.23765(7) 0.69888(4) 0.75511(4) 0.03156(16) Uani 1 1 d . . . . .
F1 F 0.2605(2) 0.62169(8) 0.74330(9) 0.0503(5) Uani 1 1 d . . . . .
F2 F 0.2718(2) 0.71405(10) 0.68728(10) 0.0644(6) Uani 1 1 d . . . . .
F3 F 0.09332(18) 0.69026(11) 0.73210(11) 0.0624(6) Uani 1 1 d . . . . .
F4 F 0.2122(2) 0.77629(9) 0.76435(11) 0.0638(6) Uani 1 1 d . . . . .
F5 F 0.2021(2) 0.68319(11) 0.82188(9) 0.0594(6) Uani 1 1 d . . . . .
F6 F 0.38142(19) 0.70742(13) 0.77683(12) 0.0789(8) Uani 1 1 d . . . . .
C48 C 0.3526(12) 0.4608(6) 0.6343(4) 0.092(3) Uani 0.534(4) 1 d D U P A 1
H48A H 0.315989 0.503182 0.618157 0.111 Uiso 0.534(4) 1 calc R U P A 1
H48B H 0.433610 0.453265 0.615380 0.111 Uiso 0.534(4) 1 calc R U P A 1
Cl1 Cl 0.2469(14) 0.3943(5) 0.6144(7) 0.106(2) Uani 0.534(4) 1 d D U P A 1
Cl2 Cl 0.3831(3) 0.46855(19) 0.7136(2) 0.0862(9) Uani 0.534(4) 1 d D U P A 1
C48' C 0.3012(16) 0.4500(6) 0.6068(5) 0.092(3) Uani 0.466(4) 1 d D . P A 2
H48C H 0.369921 0.452181 0.578665 0.111 Uiso 0.466(4) 1 calc R U P A 2
H48D H 0.232080 0.479847 0.591304 0.111 Uiso 0.466(4) 1 calc R U P A 2
Cl1' Cl 0.2441(16) 0.3679(6) 0.6093(8) 0.106(2) Uani 0.466(4) 1 d D . P A 2
Cl2' Cl 0.3585(4) 0.4777(2) 0.6774(2) 0.0862(9) Uani 0.466(4) 1 d D . 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
Ru N2 2.0749(19) . ?
Ru C44 2.194(3) . ?
Ru C45 2.201(3) . ?
Ru C43 2.212(3) . ?
Ru C46 2.218(2) . ?
Ru C47 2.220(3) . ?
Ru P2 2.2880(6) . ?
Ru P1 2.2983(6) . ?
P1 C19 1.828(2) . ?
P1 C25 1.830(3) . ?
P1 C17 1.842(2) . ?
P2 C31 1.825(3) . ?
P2 C37 1.833(2) . ?
P2 C18 1.850(2) . ?
N1 C1 1.319(3) . ?
N1 N2 1.363(3) . ?
N2 N3 1.304(3) . ?
N3 N4 1.342(3) . ?
N4 C1 1.347(3) . ?
N4 C9 1.472(3) . ?
N5 C16 1.16(8) . ?
N5' C16' 1.12(10) . ?
C1 C2 1.488(3) . ?
C2 C3 1.518(4) . ?
C3 C8 1.388(5) . ?
C3 C4 1.395(4) . ?
C4 C5 1.387(5) . ?
C5 C6 1.377(6) . ?
C6 C7 1.367(6) . ?
C7 C8 1.386(5) . ?
C9 C10 1.502(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.396(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.384(5) . ?
C13 C14 1.377(5) . ?
C13 C16' 1.43(6) . ?
C13 C16 1.48(5) . ?
C14 C15 1.380(4) . ?
C17 C18 1.525(3) . ?
C19 C24 1.394(3) . ?
C19 C20 1.397(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.392(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.398(3) . ?
C26 C27 1.387(4) . ?
C27 C28 1.380(4) . ?
C28 C29 1.379(4) . ?
C29 C30 1.382(4) . ?
C31 C32 1.387(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.388(4) . ?
C33 C34 1.380(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.393(4) . ?
C37 C38 1.393(3) . ?
C37 C42 1.393(4) . ?
C38 C39 1.392(4) . ?
C39 C40 1.377(4) . ?
C40 C41 1.377(4) . ?
C41 C42 1.391(3) . ?
C43 C47 1.387(4) . ?
C43 C44 1.397(5) . ?
C44 C45 1.419(5) . ?
C45 C46 1.401(4) . ?
C46 C47 1.416(4) . ?
P3 F6 1.575(2) . ?
P3 F5 1.587(2) . ?
P3 F3 1.588(2) . ?
P3 F1 1.5891(18) . ?
P3 F4 1.5892(19) . ?
P3 F2 1.603(2) . ?
C48 Cl1 1.777(9) . ?
C48 Cl2 1.782(8) . ?
C48' Cl2' 1.739(8) . ?
C48' Cl1' 1.754(9) . ?

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
N2 Ru C44 157.30(10) . . ?
N2 Ru C45 129.82(12) . . ?
C44 Ru C45 37.67(13) . . ?
N2 Ru C43 125.61(11) . . ?
C44 Ru C43 36.97(12) . . ?
C45 Ru C43 61.78(12) . . ?
N2 Ru C46 97.63(9) . . ?
C44 Ru C46 62.41(11) . . ?
C45 Ru C46 36.96(11) . . ?
C43 Ru C46 61.69(11) . . ?
N2 Ru C47 95.93(9) . . ?
C44 Ru C47 61.77(11) . . ?
C45 Ru C47 61.69(11) . . ?
C43 Ru C47 36.46(11) . . ?
C46 Ru C47 37.20(11) . . ?
N2 Ru P2 88.29(6) . . ?
C44 Ru P2 106.42(9) . . ?
C45 Ru P2 141.87(10) . . ?
C43 Ru P2 97.49(8) . . ?
C46 Ru P2 157.76(8) . . ?
C47 Ru P2 121.06(8) . . ?
N2 Ru P1 90.49(6) . . ?
C44 Ru P1 107.86(10) . . ?
C45 Ru P1 95.26(8) . . ?
C43 Ru P1 143.86(9) . . ?
C46 Ru P1 117.21(8) . . ?
C47 Ru P1 154.21(8) . . ?
P2 Ru P1 83.99(2) . . ?
C19 P1 C25 103.60(11) . . ?
C19 P1 C17 105.66(12) . . ?
C25 P1 C17 103.27(11) . . ?
C19 P1 Ru 115.40(9) . . ?
C25 P1 Ru 118.08(8) . . ?
C17 P1 Ru 109.52(8) . . ?
C31 P2 C37 103.04(11) . . ?
C31 P2 C18 104.14(11) . . ?
C37 P2 C18 102.88(11) . . ?
C31 P2 Ru 117.24(8) . . ?
C37 P2 Ru 118.05(8) . . ?
C18 P2 Ru 109.72(8) . . ?
C1 N1 N2 104.98(19) . . ?
N3 N2 N1 111.93(19) . . ?
N3 N2 Ru 125.44(15) . . ?
N1 N2 Ru 122.56(15) . . ?
N2 N3 N4 105.21(18) . . ?
N3 N4 C1 109.24(19) . . ?
N3 N4 C9 119.9(2) . . ?
C1 N4 C9 130.5(2) . . ?
N1 C1 N4 108.6(2) . . ?
N1 C1 C2 126.0(2) . . ?
N4 C1 C2 125.3(2) . . ?
C1 C2 C3 111.7(2) . . ?
C8 C3 C4 118.3(3) . . ?
C8 C3 C2 120.6(3) . . ?
C4 C3 C2 121.2(3) . . ?
C5 C4 C3 120.6(4) . . ?
C6 C5 C4 120.3(4) . . ?
C7 C6 C5 119.6(4) . . ?
C6 C7 C8 120.8(4) . . ?
C7 C8 C3 120.5(4) . . ?
N4 C9 C10 111.8(2) . . ?
C11 C10 C15 119.7(3) . . ?
C11 C10 C9 119.9(2) . . ?
C15 C10 C9 120.3(3) . . ?
C10 C11 C12 119.7(3) . . ?
C13 C12 C11 119.8(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 C16' 128.4(15) . . ?
C12 C13 C16' 110.6(14) . . ?
C14 C13 C16 113.5(14) . . ?
C12 C13 C16 125.5(13) . . ?
C13 C14 C15 119.2(3) . . ?
C14 C15 C10 120.5(3) . . ?
N5 C16 C13 173(4) . . ?
N5' C16' C13 173(4) . . ?
C18 C17 P1 109.41(16) . . ?
C17 C18 P2 109.15(16) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 P1 123.3(2) . . ?
C20 C19 P1 117.82(19) . . ?
C21 C20 C19 120.6(3) . . ?
C22 C21 C20 119.9(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 C24 120.8(3) . . ?
C23 C24 C19 119.9(3) . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 P1 122.82(19) . . ?
C30 C25 P1 118.62(19) . . ?
C27 C26 C25 120.3(3) . . ?
C28 C27 C26 120.3(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 119.8(3) . . ?
C29 C30 C25 120.9(3) . . ?
C32 C31 C36 118.7(2) . . ?
C32 C31 P2 119.48(18) . . ?
C36 C31 P2 121.7(2) . . ?
C31 C32 C33 120.9(2) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 C31 120.2(3) . . ?
C38 C37 C42 118.1(2) . . ?
C38 C37 P2 122.7(2) . . ?
C42 C37 P2 119.14(18) . . ?
C39 C38 C37 120.2(2) . . ?
C40 C39 C38 120.8(2) . . ?
C41 C40 C39 119.9(2) . . ?
C40 C41 C42 119.5(3) . . ?
C41 C42 C37 121.5(2) . . ?
C47 C43 C44 109.0(3) . . ?
C47 C43 Ru 72.09(15) . . ?
C44 C43 Ru 70.80(16) . . ?
C43 C44 C45 107.2(3) . . ?
C43 C44 Ru 72.24(16) . . ?
C45 C44 Ru 71.45(16) . . ?
C46 C45 C44 108.3(3) . . ?
C46 C45 Ru 72.19(16) . . ?
C44 C45 Ru 70.89(16) . . ?
C45 C46 C47 107.2(3) . . ?
C45 C46 Ru 70.85(15) . . ?
C47 C46 Ru 71.48(15) . . ?
C43 C47 C46 108.3(3) . . ?
C43 C47 Ru 71.44(16) . . ?
C46 C47 Ru 71.32(15) . . ?
F6 P3 F5 90.90(14) . . ?
F6 P3 F3 179.06(15) . . ?
F5 P3 F3 90.02(12) . . ?
F6 P3 F1 90.16(12) . . ?
F5 P3 F1 90.56(11) . . ?
F3 P3 F1 89.65(12) . . ?
F6 P3 F4 91.29(13) . . ?
F5 P3 F4 91.14(12) . . ?
F3 P3 F4 88.88(12) . . ?
F1 P3 F4 177.75(13) . . ?
F6 P3 F2 89.88(14) . . ?
F5 P3 F2 179.12(14) . . ?
F3 P3 F2 89.20(13) . . ?
F1 P3 F2 89.03(11) . . ?
F4 P3 F2 89.25(12) . . ?
Cl1 C48 Cl2 112.5(7) . . ?
Cl2' C48' Cl1' 111.9(9) . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.082

