# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_k14mkw12
_database_code_depnum_ccdc_archive 'CCDC 1400863'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H70 F N4 P2 Ru'
_chemical_formula_weight         993.18

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   16.7400(1)
_cell_length_b                   16.5550(1)
_cell_length_c                   19.4760(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.727(1)
_cell_angle_gamma                90.00
_cell_volume                     5080.63(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    117285
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       tabloid
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    0.416
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94717
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         27.49
_reflns_number_total             11623
_reflns_number_gt                9034
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The asymmetric unit in this structure comprises one bis-carbene complex 
and half od a hexane molecule. The latter is proximate to an inversion 
centre which serves to generate the remainder. The fluoride and hydride 
ligands are disordered with each other in a 53:47 ratio.
Fractional occupancy hydride atoms were refined with a common isotropic 
displacement parameter as well as being restrained to a distance of 
1.6Å from the transition metal centre. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0308P)²+4.1557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11623
_refine_ls_number_parameters     611
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.577653(11) 0.016753(10) 0.768016(9) 0.01970(6) Uani 1 1 d D . .
P1 P 0.43442(3) 0.00264(3) 0.69833(3) 0.02204(12) Uani 1 1 d . A .
P2 P 0.59528(3) -0.10362(3) 0.83541(3) 0.02170(12) Uani 1 1 d . A .
F1 F 0.56237(14) 0.05885(15) 0.87350(13) 0.0243(5) Uani 0.53 1 d P A 1
F1A F 0.59338(18) -0.03658(17) 0.66577(15) 0.0279(6) Uani 0.47 1 d P A 2
N1 N 0.75298(11) 0.09065(11) 0.86663(9) 0.0234(4) Uani 1 1 d . . .
N2 N 0.77497(11) -0.01012(11) 0.80709(10) 0.0257(4) Uani 1 1 d . . .
N3 N 0.52492(11) 0.20075(11) 0.74475(10) 0.0250(4) Uani 1 1 d . . .
N4 N 0.59354(12) 0.16682(11) 0.67444(10) 0.0273(4) Uani 1 1 d . . .
C1 C 0.71002(13) 0.03549(13) 0.81486(11) 0.0230(5) Uani 1 1 d . A .
C2 C 0.84040(14) 0.07707(14) 0.89248(12) 0.0283(5) Uani 1 1 d . A .
C3 C 0.85413(14) 0.01379(15) 0.85516(13) 0.0299(5) Uani 1 1 d . A .
C4 C 0.71477(15) 0.15763(14) 0.89313(12) 0.0273(5) Uani 1 1 d . A .
H4A H 0.7395 0.1599 0.9470 0.033 Uiso 1 1 calc R . .
H4B H 0.6531 0.1479 0.8799 0.033 Uiso 1 1 calc R . .
C5 C 0.72885(16) 0.23854(15) 0.86146(14) 0.0355(6) Uani 1 1 d . . .
H5A H 0.7897 0.2465 0.8710 0.053 Uiso 1 1 calc R A .
H5B H 0.7073 0.2822 0.8843 0.053 Uiso 1 1 calc R . .
H5C H 0.6986 0.2389 0.8087 0.053 Uiso 1 1 calc R . .
C6 C 0.90020(15) 0.12130(17) 0.95631(13) 0.0382(6) Uani 1 1 d . . .
H6A H 0.8868 0.1084 1.0003 0.057 Uiso 1 1 calc R A .
H6B H 0.8943 0.1796 0.9472 0.057 Uiso 1 1 calc R . .
H6C H 0.9586 0.1049 0.9631 0.057 Uiso 1 1 calc R . .
C7 C 0.93429(16) -0.03152(18) 0.86313(16) 0.0454(7) Uani 1 1 d . . .
H7A H 0.9799 -0.0117 0.9061 0.068 Uiso 1 1 calc R A .
H7B H 0.9500 -0.0233 0.8195 0.068 Uiso 1 1 calc R . .
H7C H 0.9253 -0.0892 0.8690 0.068 Uiso 1 1 calc R . .
C8 C 0.76379(16) -0.07844(15) 0.75756(14) 0.0355(6) Uani 1 1 d . A .
H8A H 0.7029 -0.0929 0.7384 0.043 Uiso 1 1 calc R . .
H8B H 0.7951 -0.1254 0.7853 0.043 Uiso 1 1 calc R . .
C9 C 0.7943(2) -0.06226(18) 0.69366(16) 0.0499(7) Uani 1 1 d . . .
H9A H 0.7597 -0.0194 0.6630 0.075 Uiso 1 1 calc R A .
H9B H 0.7889 -0.1117 0.6647 0.075 Uiso 1 1 calc R . .
H9C H 0.8538 -0.0453 0.7120 0.075 Uiso 1 1 calc R . .
C10 C 0.56598(13) 0.13582(13) 0.72735(11) 0.0232(5) Uani 1 1 d . A .
C11 C 0.52528(15) 0.26825(14) 0.70196(13) 0.0312(5) Uani 1 1 d . A .
C12 C 0.56791(15) 0.24675(14) 0.65775(13) 0.0319(5) Uani 1 1 d . A .
C13 C 0.47702(16) 0.19759(15) 0.79513(14) 0.0335(5) Uani 1 1 d . A .
H13A H 0.4791 0.1416 0.8135 0.040 Uiso 1 1 calc R . .
H13B H 0.4169 0.2103 0.7676 0.040 Uiso 1 1 calc R . .
C14 C 0.50737(18) 0.25367(17) 0.85940(15) 0.0461(7) Uani 1 1 d . . .
H14A H 0.5685 0.2463 0.8840 0.069 Uiso 1 1 calc R A .
H14B H 0.4773 0.2417 0.8935 0.069 Uiso 1 1 calc R . .
H14C H 0.4961 0.3097 0.8426 0.069 Uiso 1 1 calc R . .
C15 C 0.48071(18) 0.34541(16) 0.70533(18) 0.0488(7) Uani 1 1 d . . .
H15A H 0.5137 0.3758 0.7489 0.073 Uiso 1 1 calc R A .
H15B H 0.4243 0.3335 0.7076 0.073 Uiso 1 1 calc R . .
H15C H 0.4748 0.3776 0.6617 0.073 Uiso 1 1 calc R . .
C16 C 0.5801(2) 0.29143(17) 0.59506(15) 0.0492(7) Uani 1 1 d . . .
H16A H 0.5550 0.3454 0.5916 0.074 Uiso 1 1 calc R A .
H16B H 0.5524 0.2617 0.5497 0.074 Uiso 1 1 calc R . .
H16C H 0.6409 0.2964 0.6029 0.074 Uiso 1 1 calc R . .
C17 C 0.64689(16) 0.12447(15) 0.64052(13) 0.0340(6) Uani 1 1 d . A .
H17A H 0.6246 0.1336 0.5872 0.041 Uiso 1 1 calc R . .
H17B H 0.6447 0.0657 0.6493 0.041 Uiso 1 1 calc R . .
C18 C 0.73872(18) 0.15311(18) 0.67067(16) 0.0467(7) Uani 1 1 d . . .
H18A H 0.7407 0.2119 0.6653 0.070 Uiso 1 1 calc R A .
H18B H 0.7716 0.1271 0.6437 0.070 Uiso 1 1 calc R . .
H18C H 0.7629 0.1388 0.7224 0.070 Uiso 1 1 calc R . .
C19 C 0.40479(14) 0.06568(14) 0.61404(12) 0.0278(5) Uani 1 1 d . . .
C20 C 0.37027(16) 0.14226(15) 0.61189(13) 0.0347(6) Uani 1 1 d . A .
H20 H 0.3561 0.1609 0.6525 0.042 Uiso 1 1 calc R . .
C21 C 0.35592(18) 0.19227(17) 0.55142(15) 0.0445(7) Uani 1 1 d . . .
H21 H 0.3331 0.2448 0.5513 0.053 Uiso 1 1 calc R A .
C22 C 0.37490(17) 0.16537(19) 0.49166(15) 0.0478(7) Uani 1 1 d . A .
H22 H 0.3668 0.2000 0.4510 0.057 Uiso 1 1 calc R . .
C23 C 0.40578(18) 0.0877(2) 0.49103(15) 0.0497(8) Uani 1 1 d . . .
H23 H 0.4160 0.0680 0.4489 0.060 Uiso 1 1 calc R A .
C24 C 0.42179(17) 0.03888(18) 0.55232(14) 0.0428(7) Uani 1 1 d . A .
H24 H 0.4447 -0.0136 0.5522 0.051 Uiso 1 1 calc R . .
C25 C 0.34994(13) 0.02952(13) 0.73526(12) 0.0239(5) Uani 1 1 d . . .
C26 C 0.36992(14) 0.03191(13) 0.81039(12) 0.0266(5) Uani 1 1 d . A .
H26 H 0.4263 0.0209 0.8412 0.032 Uiso 1 1 calc R . .
C27 C 0.30823(16) 0.05026(15) 0.84108(13) 0.0325(5) Uani 1 1 d . . .
H27 H 0.3227 0.0520 0.8926 0.039 Uiso 1 1 calc R A .
C28 C 0.22569(15) 0.06603(15) 0.79665(14) 0.0341(6) Uani 1 1 d . A .
H28 H 0.1836 0.0786 0.8177 0.041 Uiso 1 1 calc R . .
C29 C 0.20475(15) 0.06340(15) 0.72187(14) 0.0360(6) Uani 1 1 d . . .
H29 H 0.1482 0.0743 0.6914 0.043 Uiso 1 1 calc R A .
C30 C 0.26594(14) 0.04489(15) 0.69119(13) 0.0312(5) Uani 1 1 d . A .
H30 H 0.2508 0.0426 0.6396 0.037 Uiso 1 1 calc R . .
C31 C 0.39472(14) -0.09687(14) 0.65735(11) 0.0262(5) Uani 1 1 d . . .
C32 C 0.32211(16) -0.13408(15) 0.66142(14) 0.0358(6) Uani 1 1 d . A .
H32 H 0.2888 -0.1073 0.6855 0.043 Uiso 1 1 calc R . .
C33 C 0.29736(18) -0.20980(17) 0.63089(16) 0.0455(7) Uani 1 1 d . . .
H33 H 0.2478 -0.2344 0.6347 0.055 Uiso 1 1 calc R A .
C34 C 0.34394(19) -0.24941(17) 0.59518(15) 0.0467(7) Uani 1 1 d . A .
H34 H 0.3257 -0.3003 0.5729 0.056 Uiso 1 1 calc R . .
C35 C 0.41699(19) -0.21488(17) 0.59189(15) 0.0458(7) Uani 1 1 d . . .
H35 H 0.4503 -0.2425 0.5684 0.055 Uiso 1 1 calc R A .
C36 C 0.44232(17) -0.13957(16) 0.62285(13) 0.0364(6) Uani 1 1 d . A .
H36 H 0.4933 -0.1165 0.6205 0.044 Uiso 1 1 calc R . .
C37 C 0.51333(14) -0.12442(13) 0.87777(12) 0.0252(5) Uani 1 1 d . . .
C38 C 0.43954(15) -0.16417(14) 0.83501(13) 0.0303(5) Uani 1 1 d . A .
H38 H 0.4356 -0.1837 0.7881 0.036 Uiso 1 1 calc R . .
C39 C 0.37185(16) -0.17543(15) 0.86014(14) 0.0360(6) Uani 1 1 d . . .
H39 H 0.3217 -0.2015 0.8301 0.043 Uiso 1 1 calc R A .
C40 C 0.37754(16) -0.14859(15) 0.92891(14) 0.0365(6) Uani 1 1 d . A .
H40 H 0.3312 -0.1560 0.9460 0.044 Uiso 1 1 calc R . .
C41 C 0.45079(16) -0.11089(15) 0.97288(14) 0.0338(5) Uani 1 1 d . . .
H41 H 0.4553 -0.0936 1.0205 0.041 Uiso 1 1 calc R A .
C42 C 0.51792(15) -0.09844(14) 0.94694(13) 0.0296(5) Uani 1 1 d . A .
H42 H 0.5677 -0.0718 0.9770 0.035 Uiso 1 1 calc R . .
C43 C 0.69440(14) -0.10106(13) 0.91557(11) 0.0243(5) Uani 1 1 d . . .
C44 C 0.75957(15) -0.15764(15) 0.92720(13) 0.0307(5) Uani 1 1 d . A .
H44 H 0.7519 -0.2023 0.8950 0.037 Uiso 1 1 calc R . .
C45 C 0.83540(15) -0.14987(16) 0.98498(13) 0.0348(6) Uani 1 1 d . . .
H45 H 0.8793 -0.1885 0.9915 0.042 Uiso 1 1 calc R A .
C46 C 0.84678(15) -0.08602(16) 1.03278(13) 0.0341(6) Uani 1 1 d . A .
H46 H 0.8980 -0.0814 1.0731 0.041 Uiso 1 1 calc R . .
C47 C 0.78351(15) -0.02869(14) 1.02207(12) 0.0293(5) Uani 1 1 d . . .
H47 H 0.7915 0.0153 1.0550 0.035 Uiso 1 1 calc R A .
C48 C 0.70839(14) -0.03530(13) 0.96330(12) 0.0252(5) Uani 1 1 d . A .
H48 H 0.6661 0.0053 0.9555 0.030 Uiso 1 1 calc R . .
C49 C 0.60236(14) -0.20776(13) 0.80260(12) 0.0270(5) Uani 1 1 d . . .
C50 C 0.60858(16) -0.22104(15) 0.73415(14) 0.0345(6) Uani 1 1 d . A .
H50 H 0.6092 -0.1762 0.7038 0.041 Uiso 1 1 calc R . .
C51 C 0.61401(19) -0.29922(17) 0.70925(17) 0.0477(7) Uani 1 1 d . . .
H51 H 0.6175 -0.3074 0.6621 0.057 Uiso 1 1 calc R A .
C52 C 0.61422(19) -0.36461(17) 0.75311(18) 0.0506(7) Uani 1 1 d . A .
H52 H 0.6186 -0.4178 0.7364 0.061 Uiso 1 1 calc R . .
C53 C 0.60814(17) -0.35269(16) 0.82102(16) 0.0451(7) Uani 1 1 d . . .
H53 H 0.6082 -0.3978 0.8512 0.054 Uiso 1 1 calc R A .
C54 C 0.60194(16) -0.27510(15) 0.84584(14) 0.0354(6) Uani 1 1 d . A .
H54 H 0.5974 -0.2677 0.8927 0.043 Uiso 1 1 calc R . .
C55 C 0.0350(2) 0.0055(2) 0.48356(18) 0.0606(9) Uani 1 1 d . . .
H55A H 0.0104 -0.0030 0.4302 0.073 Uiso 1 1 calc R . .
H55B H 0.0554 0.0620 0.4917 0.073 Uiso 1 1 calc R . .
C56 C 0.1100(2) -0.0504(2) 0.51380(18) 0.0680(10) Uani 1 1 d . . .
H56A H 0.0904 -0.1069 0.5028 0.082 Uiso 1 1 calc R . .
H56B H 0.1326 -0.0445 0.5675 0.082 Uiso 1 1 calc R . .
C57 C 0.1816(2) -0.0349(3) 0.4835(2) 0.0817(12) Uani 1 1 d . . .
H57A H 0.1607 -0.0435 0.4306 0.123 Uiso 1 1 calc R . .
H57B H 0.2286 -0.0721 0.5064 0.123 Uiso 1 1 calc R . .
H57C H 0.2015 0.0209 0.4941 0.123 Uiso 1 1 calc R . .
H1 H 0.585(3) -0.015(2) 0.6930(12) 0.013(9) Uiso 0.53 1 d PD B 1
H1A H 0.577(3) 0.053(3) 0.8440(13) 0.013(9) Uiso 0.47 1 d PD C 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 C10 2.109(2) . ?
Ru1 C1 2.115(2) . ?
Ru1 F1 2.264(2) . ?
Ru1 F1A 2.273(3) . ?
Ru1 P1 2.3343(6) . ?
Ru1 P2 2.3493(6) . ?
Ru1 H1 1.599(5) . ?
Ru1 H1A 1.598(5) . ?
P1 C25 1.844(2) . ?
P1 C31 1.853(2) . ?
P1 C19 1.866(2) . ?
P2 C43 1.856(2) . ?
P2 C49 1.856(2) . ?
P2 C37 1.856(2) . ?
F1 H1A 0.705(19) . ?
F1A H1 0.688(11) . ?
N1 C1 1.371(3) . ?
N1 C2 1.396(3) . ?
N1 C4 1.459(3) . ?
N2 C1 1.373(3) . ?
N2 C3 1.397(3) . ?
N2 C8 1.457(3) . ?
N3 C10 1.378(3) . ?
N3 C11 1.395(3) . ?
N3 C13 1.463(3) . ?
N4 C10 1.363(3) . ?
N4 C12 1.395(3) . ?
N4 C17 1.457(3) . ?
C2 C3 1.338(3) . ?
C2 C6 1.498(3) . ?
C3 C7 1.499(3) . ?
C4 C5 1.526(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.520(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.339(4) . ?
C11 C15 1.492(3) . ?
C12 C16 1.499(3) . ?
C13 C14 1.503(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.388(3) . ?
C19 C24 1.398(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 C30 1.401(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.391(3) . ?
C37 C38 1.399(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.397(3) . ?
C43 C48 1.399(3) . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.389(3) . ?
C49 C54 1.399(3) . ?
C50 C51 1.396(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.511(5) . ?
C55 C55 1.522(6) 3_556 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.525(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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
C10 Ru1 C1 88.61(8) . . ?
C10 Ru1 F1 91.64(8) . . ?
C1 Ru1 F1 89.22(8) . . ?
C10 Ru1 F1A 93.30(9) . . ?
C1 Ru1 F1A 91.18(9) . . ?
F1 Ru1 F1A 175.06(9) . . ?
C10 Ru1 P1 85.89(6) . . ?
C1 Ru1 P1 170.54(6) . . ?
F1 Ru1 P1 98.62(6) . . ?
F1A Ru1 P1 81.47(7) . . ?
C10 Ru1 P2 168.81(6) . . ?
C1 Ru1 P2 88.15(6) . . ?
F1 Ru1 P2 77.61(6) . . ?
F1A Ru1 P2 97.47(7) . . ?
P1 Ru1 P2 98.66(2) . . ?
C10 Ru1 H1 89.7(16) . . ?
C1 Ru1 H1 92.9(16) . . ?
F1 Ru1 H1 177.6(16) . . ?
F1A Ru1 H1 4.0(16) . . ?
P1 Ru1 H1 79.4(16) . . ?
P2 Ru1 H1 101.2(16) . . ?
C10 Ru1 H1A 88.3(18) . . ?
C1 Ru1 H1A 83.0(17) . . ?
F1 Ru1 H1A 7.0(18) . . ?
F1A Ru1 H1A 173.9(17) . . ?
P1 Ru1 H1A 104.5(17) . . ?
P2 Ru1 H1A 80.7(18) . . ?
H1 Ru1 H1A 175(2) . . ?
C25 P1 C31 99.90(10) . . ?
C25 P1 C19 101.37(10) . . ?
C31 P1 C19 99.68(10) . . ?
C25 P1 Ru1 121.43(7) . . ?
C31 P1 Ru1 119.21(7) . . ?
C19 P1 Ru1 111.80(7) . . ?
C43 P2 C49 99.67(10) . . ?
C43 P2 C37 102.43(10) . . ?
C49 P2 C37 97.08(10) . . ?
C43 P2 Ru1 111.02(7) . . ?
C49 P2 Ru1 127.31(8) . . ?
C37 P2 Ru1 115.69(7) . . ?
Ru1 F1 H1A 16(4) . . ?
Ru1 F1A H1 9(4) . . ?
C1 N1 C2 112.57(19) . . ?
C1 N1 C4 125.66(18) . . ?
C2 N1 C4 121.76(19) . . ?
C1 N2 C3 112.18(19) . . ?
C1 N2 C8 124.76(18) . . ?
C3 N2 C8 122.99(19) . . ?
C10 N3 C11 112.00(18) . . ?
C10 N3 C13 124.67(18) . . ?
C11 N3 C13 122.90(19) . . ?
C10 N4 C12 112.16(19) . . ?
C10 N4 C17 125.24(19) . . ?
C12 N4 C17 122.55(19) . . ?
N1 C1 N2 102.07(18) . . ?
N1 C1 Ru1 128.91(15) . . ?
N2 C1 Ru1 128.68(15) . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 C6 130.1(2) . . ?
N1 C2 C6 123.1(2) . . ?
C2 C3 N2 106.72(19) . . ?
C2 C3 C7 130.3(2) . . ?
N2 C3 C7 122.8(2) . . ?
N1 C4 C5 112.23(18) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 113.7(2) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 N3 102.50(18) . . ?
N4 C10 Ru1 128.58(16) . . ?
N3 C10 Ru1 128.85(15) . . ?
C12 C11 N3 106.4(2) . . ?
C12 C11 C15 129.7(2) . . ?
N3 C11 C15 123.8(2) . . ?
C11 C12 N4 106.9(2) . . ?
C11 C12 C16 129.9(2) . . ?
N4 C12 C16 122.8(2) . . ?
N3 C13 C14 115.4(2) . . ?
N3 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 111.6(2) . . ?
N4 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.9(2) . . ?
C20 C19 P1 121.45(18) . . ?
C24 C19 P1 120.55(19) . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 P1 118.34(16) . . ?
C30 C25 P1 123.22(17) . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 117.1(2) . . ?
C32 C31 P1 124.27(18) . . ?
C36 C31 P1 118.53(18) . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C42 C37 C38 118.1(2) . . ?
C42 C37 P2 124.43(17) . . ?
C38 C37 P2 117.33(17) . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 121.1(2) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C48 117.9(2) . . ?
C44 C43 P2 123.27(17) . . ?
C48 C43 P2 118.58(16) . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.7(2) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C50 C49 C54 118.0(2) . . ?
C50 C49 P2 120.76(18) . . ?
C54 C49 P2 121.28(18) . . ?
C49 C50 C51 121.0(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.8(2) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C56 C55 C55 114.8(4) . 3_556 ?
C56 C55 H55A 108.6 . . ?
C55 C55 H55A 108.6 3_556 . ?
C56 C55 H55B 108.6 . . ?
C55 C55 H55B 108.6 3_556 . ?
H55A C55 H55B 107.5 . . ?
C55 C56 C57 113.9(3) . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
C57 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Ru1 P1 C25 -88.13(10) . . . . ?
C1 Ru1 P1 C25 -142.7(4) . . . . ?
F1 Ru1 P1 C25 2.91(10) . . . . ?
F1A Ru1 P1 C25 177.92(11) . . . . ?
P2 Ru1 P1 C25 81.59(8) . . . . ?
C10 Ru1 P1 C31 146.96(10) . . . . ?
C1 Ru1 P1 C31 92.3(4) . . . . ?
F1 Ru1 P1 C31 -122.00(10) . . . . ?
F1A Ru1 P1 C31 53.00(11) . . . . ?
P2 Ru1 P1 C31 -43.33(8) . . . . ?
C10 Ru1 P1 C19 31.42(10) . . . . ?
C1 Ru1 P1 C19 -23.2(4) . . . . ?
F1 Ru1 P1 C19 122.46(10) . . . . ?
F1A Ru1 P1 C19 -62.54(11) . . . . ?
P2 Ru1 P1 C19 -158.86(8) . . . . ?
C10 Ru1 P2 C43 -51.0(3) . . . . ?
C1 Ru1 P2 C43 22.23(10) . . . . ?
F1 Ru1 P2 C43 -67.38(10) . . . . ?
F1A Ru1 P2 C43 113.17(11) . . . . ?
P1 Ru1 P2 C43 -164.37(8) . . . . ?
C10 Ru1 P2 C49 -172.3(3) . . . . ?
C1 Ru1 P2 C49 -99.04(11) . . . . ?
F1 Ru1 P2 C49 171.36(11) . . . . ?
F1A Ru1 P2 C49 -8.09(12) . . . . ?
P1 Ru1 P2 C49 74.36(9) . . . . ?
C10 Ru1 P2 C37 65.2(3) . . . . ?
C1 Ru1 P2 C37 138.38(10) . . . . ?
F1 Ru1 P2 C37 48.77(10) . . . . ?
F1A Ru1 P2 C37 -130.68(11) . . . . ?
P1 Ru1 P2 C37 -48.22(8) . . . . ?
C2 N1 C1 N2 -3.0(2) . . . . ?
C4 N1 C1 N2 176.41(18) . . . . ?
C2 N1 C1 Ru1 170.69(15) . . . . ?
C4 N1 C1 Ru1 -9.9(3) . . . . ?
C3 N2 C1 N1 3.1(2) . . . . ?
C8 N2 C1 N1 -180.0(2) . . . . ?
C3 N2 C1 Ru1 -170.66(16) . . . . ?
C8 N2 C1 Ru1 6.3(3) . . . . ?
C10 Ru1 C1 N1 61.41(19) . . . . ?
F1 Ru1 C1 N1 -30.25(19) . . . . ?
F1A Ru1 C1 N1 154.7(2) . . . . ?
P1 Ru1 C1 N1 115.8(3) . . . . ?
P2 Ru1 C1 N1 -107.88(19) . . . . ?
C10 Ru1 C1 N2 -126.5(2) . . . . ?
F1 Ru1 C1 N2 141.9(2) . . . . ?
F1A Ru1 C1 N2 -33.2(2) . . . . ?
P1 Ru1 C1 N2 -72.1(4) . . . . ?
P2 Ru1 C1 N2 64.22(19) . . . . ?
C1 N1 C2 C3 1.9(3) . . . . ?
C4 N1 C2 C3 -177.53(19) . . . . ?
C1 N1 C2 C6 -171.2(2) . . . . ?
C4 N1 C2 C6 9.3(3) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
C6 C2 C3 N2 172.6(2) . . . . ?
N1 C2 C3 C7 -175.1(2) . . . . ?
C6 C2 C3 C7 -2.6(4) . . . . ?
C1 N2 C3 C2 -2.1(3) . . . . ?
C8 N2 C3 C2 -179.1(2) . . . . ?
C1 N2 C3 C7 173.5(2) . . . . ?
C8 N2 C3 C7 -3.5(3) . . . . ?
C1 N1 C4 C5 -103.9(2) . . . . ?
C2 N1 C4 C5 75.4(3) . . . . ?
C1 N2 C8 C9 110.3(3) . . . . ?
C3 N2 C8 C9 -73.0(3) . . . . ?
C12 N4 C10 N3 -2.2(2) . . . . ?
C17 N4 C10 N3 175.1(2) . . . . ?
C12 N4 C10 Ru1 174.88(16) . . . . ?
C17 N4 C10 Ru1 -7.8(3) . . . . ?
C11 N3 C10 N4 1.9(2) . . . . ?
C13 N3 C10 N4 174.5(2) . . . . ?
C11 N3 C10 Ru1 -175.16(16) . . . . ?
C13 N3 C10 Ru1 -2.5(3) . . . . ?
C1 Ru1 C10 N4 68.49(19) . . . . ?
F1 Ru1 C10 N4 157.67(19) . . . . ?
F1A Ru1 C10 N4 -22.6(2) . . . . ?
P1 Ru1 C10 N4 -103.81(19) . . . . ?
P2 Ru1 C10 N4 141.7(2) . . . . ?
C1 Ru1 C10 N3 -115.20(19) . . . . ?
F1 Ru1 C10 N3 -26.03(19) . . . . ?
F1A Ru1 C10 N3 153.70(19) . . . . ?
P1 Ru1 C10 N3 72.50(18) . . . . ?
P2 Ru1 C10 N3 -42.0(4) . . . . ?
C10 N3 C11 C12 -0.9(3) . . . . ?
C13 N3 C11 C12 -173.7(2) . . . . ?
C10 N3 C11 C15 175.8(2) . . . . ?
C13 N3 C11 C15 3.0(4) . . . . ?
N3 C11 C12 N4 -0.4(3) . . . . ?
C15 C11 C12 N4 -176.9(2) . . . . ?
N3 C11 C12 C16 172.6(2) . . . . ?
C15 C11 C12 C16 -3.9(5) . . . . ?
C10 N4 C12 C11 1.7(3) . . . . ?
C17 N4 C12 C11 -175.7(2) . . . . ?
C10 N4 C12 C16 -171.9(2) . . . . ?
C17 N4 C12 C16 10.7(3) . . . . ?
C10 N3 C13 C14 121.3(2) . . . . ?
C11 N3 C13 C14 -66.8(3) . . . . ?
C10 N4 C17 C18 -102.8(3) . . . . ?
C12 N4 C17 C18 74.2(3) . . . . ?
C25 P1 C19 C20 35.9(2) . . . . ?
C31 P1 C19 C20 138.1(2) . . . . ?
Ru1 P1 C19 C20 -94.91(19) . . . . ?
C25 P1 C19 C24 -148.2(2) . . . . ?
C31 P1 C19 C24 -45.9(2) . . . . ?
Ru1 P1 C19 C24 81.1(2) . . . . ?
C24 C19 C20 C21 -2.4(4) . . . . ?
P1 C19 C20 C21 173.65(19) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 2.0(4) . . . . ?
C21 C22 C23 C24 -3.5(4) . . . . ?
C22 C23 C24 C19 2.0(4) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
P1 C19 C24 C23 -175.2(2) . . . . ?
C31 P1 C25 C26 111.78(18) . . . . ?
C19 P1 C25 C26 -146.14(18) . . . . ?
Ru1 P1 C25 C26 -21.6(2) . . . . ?
C31 P1 C25 C30 -65.9(2) . . . . ?
C19 P1 C25 C30 36.2(2) . . . . ?
Ru1 P1 C25 C30 160.68(16) . . . . ?
C30 C25 C26 C27 -0.9(3) . . . . ?
P1 C25 C26 C27 -178.72(18) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 -0.7(4) . . . . ?
C26 C25 C30 C29 1.1(3) . . . . ?
P1 C25 C30 C29 178.82(19) . . . . ?
C25 P1 C31 C32 -2.6(2) . . . . ?
C19 P1 C31 C32 -106.1(2) . . . . ?
Ru1 P1 C31 C32 132.10(18) . . . . ?
C25 P1 C31 C36 -179.57(19) . . . . ?
C19 P1 C31 C36 77.0(2) . . . . ?
Ru1 P1 C31 C36 -44.8(2) . . . . ?
C36 C31 C32 C33 -1.4(4) . . . . ?
P1 C31 C32 C33 -178.4(2) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 2.2(5) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C32 C31 C36 C35 2.0(4) . . . . ?
P1 C31 C36 C35 179.1(2) . . . . ?
C43 P2 C37 C42 31.7(2) . . . . ?
C49 P2 C37 C42 133.3(2) . . . . ?
Ru1 P2 C37 C42 -89.16(19) . . . . ?
C43 P2 C37 C38 -152.80(18) . . . . ?
C49 P2 C37 C38 -51.23(19) . . . . ?
Ru1 P2 C37 C38 86.29(18) . . . . ?
C42 C37 C38 C39 1.7(3) . . . . ?
P2 C37 C38 C39 -174.03(19) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C38 C37 C42 C41 -0.6(3) . . . . ?
P2 C37 C42 C41 174.86(18) . . . . ?
C40 C41 C42 C37 -1.0(4) . . . . ?
C49 P2 C43 C44 15.0(2) . . . . ?
C37 P2 C43 C44 114.5(2) . . . . ?
Ru1 P2 C43 C44 -121.38(18) . . . . ?
C49 P2 C43 C48 -171.11(17) . . . . ?
C37 P2 C43 C48 -71.58(18) . . . . ?
Ru1 P2 C43 C48 52.49(18) . . . . ?
C48 C43 C44 C45 1.1(3) . . . . ?
P2 C43 C44 C45 174.99(18) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C44 C45 C46 C47 -1.6(4) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C46 C47 C48 C43 2.1(3) . . . . ?
C44 C43 C48 C47 -2.6(3) . . . . ?
P2 C43 C48 C47 -176.82(16) . . . . ?
C43 P2 C49 C50 -117.4(2) . . . . ?
C37 P2 C49 C50 138.7(2) . . . . ?
Ru1 P2 C49 C50 8.6(2) . . . . ?
C43 P2 C49 C54 62.4(2) . . . . ?
C37 P2 C49 C54 -41.6(2) . . . . ?
Ru1 P2 C49 C54 -171.67(16) . . . . ?
C54 C49 C50 C51 0.2(4) . . . . ?
P2 C49 C50 C51 179.9(2) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 C49 -0.5(4) . . . . ?
C50 C49 C54 C53 0.4(4) . . . . ?
P2 C49 C54 C53 -179.3(2) . . . . ?
C55 C55 C56 C57 -176.4(3) 3_556 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_s14mkw1
_database_code_depnum_ccdc_archive 'CCDC 1400864'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 F5 N4 P Ru'
_chemical_formula_weight         835.88

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
_cell_length_a                   31.0451(7)
_cell_length_b                   8.9768(2)
_cell_length_c                   14.4306(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     4021.62(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5870
_cell_measurement_theta_min      3.7340
_cell_measurement_theta_max      28.6290

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.2290
_exptl_crystal_size_mid          0.1332
_exptl_crystal_size_min          0.0912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22071
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.3195
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7401
_reflns_number_gt                6368
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

H1 located and refined at a distance of 1.6Å from Ru1. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.1620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         7401
_chemical_absolute_configuration ad
_refine_ls_number_parameters     490
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.875917(8) 0.64441(3) 0.45423(3) 0.01946(8) Uani 1 1 d D . .
P1 P 0.87518(3) 0.56383(11) 0.60393(7) 0.0202(2) Uani 1 1 d . . .
F1 F 0.92955(10) 0.9313(3) 0.3742(2) 0.0528(8) Uani 1 1 d . . .
F2 F 0.93771(8) 1.0537(3) 0.2075(2) 0.0396(7) Uani 1 1 d . . .
F3 F 0.89211(10) 0.9507(3) 0.0620(2) 0.0481(8) Uani 1 1 d . . .
F4 F 0.83867(10) 0.7132(4) 0.0839(2) 0.0578(9) Uani 1 1 d . . .
F5 F 0.83190(8) 0.5796(3) 0.24842(19) 0.0394(6) Uani 1 1 d . . .
N1 N 0.97702(9) 0.5841(3) 0.4708(2) 0.0220(8) Uani 1 1 d . . .
N2 N 0.94490(9) 0.4317(3) 0.3804(2) 0.0207(7) Uani 1 1 d . . .
N3 N 0.79612(10) 0.8512(3) 0.4854(3) 0.0260(8) Uani 1 1 d . . .
N4 N 0.77577(9) 0.6287(3) 0.4579(4) 0.0316(8) Uani 1 1 d . . .
C1 C 0.93741(11) 0.5559(4) 0.4332(2) 0.0190(9) Uani 1 1 d . . .
C2 C 1.00722(11) 0.4757(4) 0.4461(4) 0.0251(8) Uani 1 1 d . . .
C3 C 0.98761(12) 0.3804(4) 0.3891(3) 0.0267(9) Uani 1 1 d . . .
C4 C 0.98579(14) 0.7092(5) 0.5317(3) 0.0369(11) Uani 1 1 d . . .
H4A H 0.9991 0.6715 0.5895 0.044 Uiso 1 1 calc R . .
H4B H 0.9582 0.7575 0.5484 0.044 Uiso 1 1 calc R . .
C5 C 1.01548(15) 0.8252(5) 0.4890(4) 0.0508(16) Uani 1 1 d . . .
H5A H 1.0198 0.9070 0.5331 0.076 Uiso 1 1 calc R . .
H5B H 1.0024 0.8641 0.4321 0.076 Uiso 1 1 calc R . .
H5C H 1.0433 0.7793 0.4744 0.076 Uiso 1 1 calc R . .
C6 C 1.05203(13) 0.4708(5) 0.4845(3) 0.0411(12) Uani 1 1 d . . .
H6A H 1.0510 0.4834 0.5520 0.062 Uiso 1 1 calc R . .
H6B H 1.0692 0.5512 0.4571 0.062 Uiso 1 1 calc R . .
H6C H 1.0653 0.3746 0.4696 0.062 Uiso 1 1 calc R . .
C7 C 1.00331(13) 0.2414(5) 0.3444(4) 0.0357(11) Uani 1 1 d . . .
H7A H 1.0323 0.2181 0.3673 0.054 Uiso 1 1 calc R . .
H7B H 1.0043 0.2553 0.2771 0.054 Uiso 1 1 calc R . .
H7C H 0.9837 0.1592 0.3594 0.054 Uiso 1 1 calc R . .
C8 C 0.91204(14) 0.3614(5) 0.3233(3) 0.0291(11) Uani 1 1 d . . .
H8A H 0.8834 0.3988 0.3425 0.035 Uiso 1 1 calc R . .
H8B H 0.9126 0.2525 0.3345 0.035 Uiso 1 1 calc R . .
C9 C 0.91799(15) 0.3899(5) 0.2220(3) 0.0346(10) Uani 1 1 d . . .
H9A H 0.9206 0.4973 0.2113 0.052 Uiso 1 1 calc R . .
H9B H 0.8931 0.3514 0.1879 0.052 Uiso 1 1 calc R . .
H9C H 0.9442 0.3396 0.2005 0.052 Uiso 1 1 calc R . .
C10 C 0.81194(11) 0.7142(4) 0.4646(3) 0.0225(8) Uani 1 1 d . . .
C11 C 0.75122(13) 0.8511(5) 0.4931(4) 0.0383(12) Uani 1 1 d . . .
C12 C 0.73818(12) 0.7105(5) 0.4768(4) 0.0408(13) Uani 1 1 d . . .
C13 C 0.82265(14) 0.9832(5) 0.4946(4) 0.0366(11) Uani 1 1 d . . .
H13A H 0.8527 0.9525 0.5069 0.044 Uiso 1 1 calc R . .
H13B H 0.8126 1.0416 0.5486 0.044 Uiso 1 1 calc R . .
C14 C 0.82178(15) 1.0810(5) 0.4099(4) 0.0451(13) Uani 1 1 d . . .
H14A H 0.8387 1.1712 0.4215 0.068 Uiso 1 1 calc R . .
H14B H 0.7919 1.1086 0.3958 0.068 Uiso 1 1 calc R . .
H14C H 0.8341 1.0268 0.3572 0.068 Uiso 1 1 calc R . .
C15 C 0.72558(16) 0.9860(6) 0.5163(5) 0.070(2) Uani 1 1 d . . .
H15A H 0.7261 1.0552 0.4638 0.105 Uiso 1 1 calc R . .
H15B H 0.7380 1.0347 0.5709 0.105 Uiso 1 1 calc R . .
H15C H 0.6958 0.9571 0.5296 0.105 Uiso 1 1 calc R . .
C16 C 0.69431(15) 0.6436(6) 0.4788(5) 0.068(2) Uani 1 1 d . . .
H16A H 0.6957 0.5450 0.5079 0.102 Uiso 1 1 calc R . .
H16B H 0.6834 0.6338 0.4154 0.102 Uiso 1 1 calc R . .
H16C H 0.6750 0.7079 0.5146 0.102 Uiso 1 1 calc R . .
C17 C 0.77636(16) 0.4690(4) 0.4394(4) 0.0493(15) Uani 1 1 d . . .
H17A H 0.7619 0.4168 0.4912 0.059 Uiso 1 1 calc R . .
H17B H 0.8067 0.4348 0.4377 0.059 Uiso 1 1 calc R . .
C18 C 0.75456(16) 0.4249(5) 0.3491(4) 0.0465(14) Uani 1 1 d . . .
H18A H 0.7233 0.4362 0.3555 0.070 Uiso 1 1 calc R . .
H18B H 0.7614 0.3209 0.3346 0.070 Uiso 1 1 calc R . .
H18C H 0.7649 0.4893 0.2989 0.070 Uiso 1 1 calc R . .
C19 C 0.88047(13) 0.7470(5) 0.3211(3) 0.0273(10) Uani 1 1 d . . .
C20 C 0.90630(14) 0.8676(4) 0.3039(3) 0.0275(9) Uani 1 1 d . . .
C21 C 0.91065(14) 0.9364(4) 0.2191(3) 0.0283(9) Uani 1 1 d . . .
C22 C 0.88801(15) 0.8859(5) 0.1453(3) 0.0321(10) Uani 1 1 d . . .
C23 C 0.86120(15) 0.7648(5) 0.1566(3) 0.0329(10) Uani 1 1 d . . .
C24 C 0.85841(14) 0.7000(5) 0.2422(3) 0.0282(9) Uani 1 1 d . . .
C25 C 0.88078(12) 0.7041(5) 0.6984(3) 0.0214(8) Uani 1 1 d . . .
C26 C 0.86881(14) 0.6708(5) 0.7889(3) 0.0279(10) Uani 1 1 d . . .
H26 H 0.8592 0.5732 0.8037 0.033 Uiso 1 1 calc R . .
C27 C 0.87078(13) 0.7783(5) 0.8581(3) 0.0310(10) Uani 1 1 d . . .
H27 H 0.8622 0.7541 0.9195 0.037 Uiso 1 1 calc R . .
C28 C 0.88518(15) 0.9208(5) 0.8377(4) 0.0331(11) Uani 1 1 d . . .
H28 H 0.8866 0.9944 0.8849 0.040 Uiso 1 1 calc R . .
C29 C 0.89746(15) 0.9549(5) 0.7481(3) 0.0309(10) Uani 1 1 d . . .
H29 H 0.9076 1.0520 0.7335 0.037 Uiso 1 1 calc R . .
C30 C 0.89504(13) 0.8473(4) 0.6797(3) 0.0251(9) Uani 1 1 d . . .
H30 H 0.9034 0.8722 0.6182 0.030 Uiso 1 1 calc R . .
C31 C 0.82650(13) 0.4710(5) 0.6513(3) 0.0270(9) Uani 1 1 d . . .
C32 C 0.78977(13) 0.5590(5) 0.6653(3) 0.0351(11) Uani 1 1 d . . .
H32 H 0.7904 0.6617 0.6496 0.042 Uiso 1 1 calc R . .
C33 C 0.75288(15) 0.4977(6) 0.7016(4) 0.0478(14) Uani 1 1 d . . .
H33 H 0.7281 0.5582 0.7098 0.057 Uiso 1 1 calc R . .
C34 C 0.75145(17) 0.3488(6) 0.7263(4) 0.0553(16) Uani 1 1 d . . .
H34 H 0.7261 0.3076 0.7529 0.066 Uiso 1 1 calc R . .
C35 C 0.78717(16) 0.2613(6) 0.7119(4) 0.0485(13) Uani 1 1 d . . .
H35 H 0.7865 0.1588 0.7283 0.058 Uiso 1 1 calc R . .
C36 C 0.82414(14) 0.3219(5) 0.6737(4) 0.0356(11) Uani 1 1 d . . .
H36 H 0.8483 0.2596 0.6627 0.043 Uiso 1 1 calc R . .
C37 C 0.91685(12) 0.4241(5) 0.6341(3) 0.0239(9) Uani 1 1 d . . .
C38 C 0.94684(13) 0.4399(5) 0.7051(3) 0.0293(10) Uani 1 1 d . . .
H38 H 0.9450 0.5232 0.7455 0.035 Uiso 1 1 calc R . .
C39 C 0.97935(14) 0.3361(5) 0.7178(4) 0.0388(12) Uani 1 1 d . . .
H39 H 0.9995 0.3473 0.7668 0.047 Uiso 1 1 calc R . .
C40 C 0.98213(14) 0.2159(5) 0.6581(4) 0.0416(12) Uani 1 1 d . . .
H40 H 1.0045 0.1447 0.6660 0.050 Uiso 1 1 calc R . .
C41 C 0.95297(14) 0.1987(5) 0.5879(3) 0.0340(10) Uani 1 1 d . . .
H41 H 0.9550 0.1151 0.5477 0.041 Uiso 1 1 calc R . .
C42 C 0.92055(13) 0.3025(5) 0.5752(3) 0.0263(9) Uani 1 1 d . . .
H42 H 0.9007 0.2905 0.5257 0.032 Uiso 1 1 calc R . .
H1 H 0.8956(12) 0.804(2) 0.479(3) 0.045(13) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C10 2.088(3) . ?
Ru1 C1 2.090(3) . ?
Ru1 C19 2.136(4) . ?
Ru1 P1 2.2783(11) . ?
Ru1 H1 1.596(5) . ?
P1 C37 1.854(4) . ?
P1 C31 1.857(4) . ?
P1 C25 1.864(4) . ?
F1 C20 1.371(5) . ?
F2 C21 1.357(5) . ?
F3 C22 1.341(5) . ?
F4 C23 1.343(5) . ?
F5 C24 1.361(5) . ?
N1 C1 1.368(4) . ?
N1 C2 1.397(4) . ?
N1 C4 1.453(5) . ?
N2 C1 1.370(4) . ?
N2 C3 1.409(5) . ?
N2 C8 1.455(5) . ?
N3 C10 1.358(4) . ?
N3 C11 1.398(5) . ?
N3 C13 1.449(5) . ?
N4 C10 1.363(4) . ?
N4 C12 1.405(5) . ?
N4 C17 1.458(5) . ?
C2 C3 1.333(6) . ?
C2 C6 1.498(5) . ?
C3 C7 1.487(5) . ?
C4 C5 1.521(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.496(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.346(6) . ?
C11 C15 1.488(6) . ?
C12 C16 1.489(6) . ?
C13 C14 1.505(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.370(6) . ?
C19 C24 1.393(6) . ?
C20 C21 1.377(6) . ?
C21 C22 1.354(6) . ?
C22 C23 1.378(6) . ?
C23 C24 1.369(6) . ?
C25 C30 1.386(5) . ?
C25 C26 1.390(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.378(6) . ?
C31 C32 1.402(6) . ?
C32 C33 1.374(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.388(6) . ?
C37 C38 1.391(6) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Ru1 C1 173.39(15) . . ?
C10 Ru1 C19 89.91(16) . . ?
C1 Ru1 C19 88.43(14) . . ?
C10 Ru1 P1 91.00(13) . . ?
C1 Ru1 P1 91.51(10) . . ?
C19 Ru1 P1 172.21(12) . . ?
C10 Ru1 H1 94.5(15) . . ?
C1 Ru1 H1 91.4(15) . . ?
C19 Ru1 H1 77.6(17) . . ?
P1 Ru1 H1 94.6(17) . . ?
C37 P1 C31 100.24(19) . . ?
C37 P1 C25 102.72(19) . . ?
C31 P1 C25 96.31(19) . . ?
C37 P1 Ru1 115.51(14) . . ?
C31 P1 Ru1 120.00(14) . . ?
C25 P1 Ru1 118.56(14) . . ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C4 123.5(3) . . ?
C2 N1 C4 124.5(3) . . ?
C1 N2 C3 112.1(3) . . ?
C1 N2 C8 123.3(3) . . ?
C3 N2 C8 124.6(3) . . ?
C10 N3 C11 112.1(3) . . ?
C10 N3 C13 123.7(3) . . ?
C11 N3 C13 124.1(3) . . ?
C10 N4 C12 112.1(3) . . ?
C10 N4 C17 123.8(3) . . ?
C12 N4 C17 124.0(3) . . ?
N1 C1 N2 102.6(3) . . ?
N1 C1 Ru1 133.9(3) . . ?
N2 C1 Ru1 123.0(2) . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 C6 129.3(4) . . ?
N1 C2 C6 123.3(4) . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 C7 131.0(4) . . ?
N2 C3 C7 122.9(4) . . ?
N1 C4 C5 113.4(4) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 113.1(4) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 103.2(3) . . ?
N3 C10 Ru1 129.1(2) . . ?
N4 C10 Ru1 127.6(3) . . ?
C12 C11 N3 106.7(3) . . ?
C12 C11 C15 129.9(4) . . ?
N3 C11 C15 123.4(4) . . ?
C11 C12 N4 105.9(3) . . ?
C11 C12 C16 130.5(4) . . ?
N4 C12 C16 123.5(4) . . ?
N3 C13 C14 113.1(4) . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 114.0(4) . . ?
N4 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N4 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 112.3(4) . . ?
C20 C19 Ru1 122.8(3) . . ?
C24 C19 Ru1 124.8(3) . . ?
F1 C20 C19 120.3(4) . . ?
F1 C20 C21 114.8(4) . . ?
C19 C20 C21 124.9(4) . . ?
F2 C21 C22 118.9(4) . . ?
F2 C21 C20 121.2(4) . . ?
C22 C21 C20 119.8(4) . . ?
F3 C22 C21 120.7(4) . . ?
F3 C22 C23 120.3(4) . . ?
C21 C22 C23 119.0(4) . . ?
F4 C23 C24 121.7(4) . . ?
F4 C23 C22 119.6(4) . . ?
C24 C23 C22 118.7(4) . . ?
F5 C24 C23 115.8(4) . . ?
F5 C24 C19 119.0(4) . . ?
C23 C24 C19 125.2(4) . . ?
C30 C25 C26 117.9(4) . . ?
C30 C25 P1 120.9(3) . . ?
C26 C25 P1 121.1(3) . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.7(4) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C36 C31 C32 118.1(4) . . ?
C36 C31 P1 124.4(3) . . ?
C32 C31 P1 117.5(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 119.1(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.2(5) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C42 C37 C38 118.4(4) . . ?
C42 C37 P1 116.5(3) . . ?
C38 C37 P1 124.8(3) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.2(5) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.5(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Ru1 P1 C37 158.97(18) . . . . ?
C1 Ru1 P1 C37 -14.92(18) . . . . ?
C19 Ru1 P1 C37 -104.4(8) . . . . ?
C10 Ru1 P1 C31 38.79(19) . . . . ?
C1 Ru1 P1 C31 -135.10(19) . . . . ?
C19 Ru1 P1 C31 135.4(8) . . . . ?
C10 Ru1 P1 C25 -78.51(17) . . . . ?
C1 Ru1 P1 C25 107.60(17) . . . . ?
C19 Ru1 P1 C25 18.1(9) . . . . ?
C2 N1 C1 N2 -3.3(4) . . . . ?
C4 N1 C1 N2 178.7(4) . . . . ?
C2 N1 C1 Ru1 168.8(3) . . . . ?
C4 N1 C1 Ru1 -9.2(6) . . . . ?
C3 N2 C1 N1 2.9(4) . . . . ?
C8 N2 C1 N1 -177.8(3) . . . . ?
C3 N2 C1 Ru1 -170.3(3) . . . . ?
C8 N2 C1 Ru1 9.0(5) . . . . ?
C10 Ru1 C1 N1 -175.3(12) . . . . ?
C19 Ru1 C1 N1 109.2(4) . . . . ?
P1 Ru1 C1 N1 -63.0(3) . . . . ?
C10 Ru1 C1 N2 -4.5(15) . . . . ?
C19 Ru1 C1 N2 -80.0(3) . . . . ?
P1 Ru1 C1 N2 107.8(3) . . . . ?
C1 N1 C2 C3 2.6(5) . . . . ?
C4 N1 C2 C3 -179.5(4) . . . . ?
C1 N1 C2 C6 -174.2(4) . . . . ?
C4 N1 C2 C6 3.7(7) . . . . ?
N1 C2 C3 N2 -0.7(5) . . . . ?
C6 C2 C3 N2 175.9(5) . . . . ?
N1 C2 C3 C7 -177.4(4) . . . . ?
C6 C2 C3 C7 -0.8(9) . . . . ?
C1 N2 C3 C2 -1.5(5) . . . . ?
C8 N2 C3 C2 179.3(4) . . . . ?
C1 N2 C3 C7 175.6(4) . . . . ?
C8 N2 C3 C7 -3.7(6) . . . . ?
C1 N1 C4 C5 -112.3(4) . . . . ?
C2 N1 C4 C5 70.0(6) . . . . ?
C1 N2 C8 C9 105.8(4) . . . . ?
C3 N2 C8 C9 -75.0(5) . . . . ?
C11 N3 C10 N4 1.0(5) . . . . ?
C13 N3 C10 N4 -176.5(4) . . . . ?
C11 N3 C10 Ru1 -175.1(4) . . . . ?
C13 N3 C10 Ru1 7.3(7) . . . . ?
C12 N4 C10 N3 -1.7(6) . . . . ?
C17 N4 C10 N3 -177.8(5) . . . . ?
C12 N4 C10 Ru1 174.6(4) . . . . ?
C17 N4 C10 Ru1 -1.6(8) . . . . ?
C1 Ru1 C10 N3 -153.0(11) . . . . ?
C19 Ru1 C10 N3 -77.5(4) . . . . ?
P1 Ru1 C10 N3 94.7(4) . . . . ?
C1 Ru1 C10 N4 31.8(16) . . . . ?
C19 Ru1 C10 N4 107.2(5) . . . . ?
P1 Ru1 C10 N4 -80.6(5) . . . . ?
C10 N3 C11 C12 0.0(6) . . . . ?
C13 N3 C11 C12 177.5(4) . . . . ?
C10 N3 C11 C15 179.3(5) . . . . ?
C13 N3 C11 C15 -3.1(8) . . . . ?
N3 C11 C12 N4 -1.0(6) . . . . ?
C15 C11 C12 N4 179.7(6) . . . . ?
N3 C11 C12 C16 177.6(6) . . . . ?
C15 C11 C12 C16 -1.6(11) . . . . ?
C10 N4 C12 C11 1.7(7) . . . . ?
C17 N4 C12 C11 177.9(5) . . . . ?
C10 N4 C12 C16 -177.0(5) . . . . ?
C17 N4 C12 C16 -0.8(9) . . . . ?
C10 N3 C13 C14 100.4(5) . . . . ?
C11 N3 C13 C14 -76.9(6) . . . . ?
C10 N4 C17 C18 -117.2(6) . . . . ?
C12 N4 C17 C18 67.0(8) . . . . ?
C10 Ru1 C19 C20 113.4(4) . . . . ?
C1 Ru1 C19 C20 -73.0(4) . . . . ?
P1 Ru1 C19 C20 16.8(11) . . . . ?
C10 Ru1 C19 C24 -67.3(4) . . . . ?
C1 Ru1 C19 C24 106.3(4) . . . . ?
P1 Ru1 C19 C24 -164.0(6) . . . . ?
C24 C19 C20 F1 178.3(4) . . . . ?
Ru1 C19 C20 F1 -2.4(6) . . . . ?
C24 C19 C20 C21 -0.1(6) . . . . ?
Ru1 C19 C20 C21 179.3(3) . . . . ?
F1 C20 C21 F2 3.0(6) . . . . ?
C19 C20 C21 F2 -178.6(4) . . . . ?
F1 C20 C21 C22 -177.8(4) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
F2 C21 C22 F3 -0.2(7) . . . . ?
C20 C21 C22 F3 -179.4(4) . . . . ?
F2 C21 C22 C23 178.6(4) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
F3 C22 C23 F4 -0.9(7) . . . . ?
C21 C22 C23 F4 -179.8(4) . . . . ?
F3 C22 C23 C24 178.9(4) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
F4 C23 C24 F5 0.8(7) . . . . ?
C22 C23 C24 F5 -179.0(4) . . . . ?
F4 C23 C24 C19 -179.7(4) . . . . ?
C22 C23 C24 C19 0.5(8) . . . . ?
C20 C19 C24 F5 179.1(4) . . . . ?
Ru1 C19 C24 F5 -0.3(6) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
Ru1 C19 C24 C23 -179.8(4) . . . . ?
C37 P1 C25 C30 113.8(3) . . . . ?
C31 P1 C25 C30 -144.2(3) . . . . ?
Ru1 P1 C25 C30 -14.9(4) . . . . ?
C37 P1 C25 C26 -69.4(4) . . . . ?
C31 P1 C25 C26 32.6(4) . . . . ?
Ru1 P1 C25 C26 161.9(3) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
P1 C25 C26 C27 -176.4(3) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C25 -0.5(7) . . . . ?
C26 C25 C30 C29 0.0(6) . . . . ?
P1 C25 C30 C29 176.9(3) . . . . ?
C37 P1 C31 C36 -17.2(4) . . . . ?
C25 P1 C31 C36 -121.4(4) . . . . ?
Ru1 P1 C31 C36 110.3(4) . . . . ?
C37 P1 C31 C32 162.7(4) . . . . ?
C25 P1 C31 C32 58.5(4) . . . . ?
Ru1 P1 C31 C32 -69.8(4) . . . . ?
C36 C31 C32 C33 1.0(7) . . . . ?
P1 C31 C32 C33 -178.9(4) . . . . ?
C31 C32 C33 C34 1.0(8) . . . . ?
C32 C33 C34 C35 -1.6(9) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C32 C31 C36 C35 -2.2(7) . . . . ?
P1 C31 C36 C35 177.6(4) . . . . ?
C34 C35 C36 C31 1.6(8) . . . . ?
C31 P1 C37 C42 80.9(4) . . . . ?
C25 P1 C37 C42 179.8(3) . . . . ?
Ru1 P1 C37 C42 -49.6(4) . . . . ?
C31 P1 C37 C38 -105.6(4) . . . . ?
C25 P1 C37 C38 -6.7(4) . . . . ?
Ru1 P1 C37 C38 123.9(3) . . . . ?
C42 C37 C38 C39 -0.9(7) . . . . ?
P1 C37 C38 C39 -174.2(3) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C40 C41 C42 C37 -0.9(7) . . . . ?
C38 C37 C42 C41 1.0(6) . . . . ?
P1 C37 C42 C41 174.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_k14mkw14
_database_code_depnum_ccdc_archive 'CCDC 1400865'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H47 F5 N2 P2 Ru'
_chemical_formula_weight         945.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6690(2)
_cell_length_b                   13.1530(2)
_cell_length_c                   15.5900(3)
_cell_angle_alpha                96.300(1)
_cell_angle_beta                 105.626(1)
_cell_angle_gamma                116.893(1)
_cell_volume                     2148.63(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32207
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    0.500
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40103
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.42
_reflns_number_total             9725
_reflns_number_gt                7782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Hydride located and refined at a distance of 1.6Å from Ru1. H5A, 
H5B and H5C located and refined with the single restrict of being 
located 0.98Å from C5.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0236P)²+1.3446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9725
_refine_ls_number_parameters     569
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.825204(15) 0.270626(15) 0.254861(11) 0.01822(6) Uani 1 1 d D . .
P1 P 0.89103(5) 0.36866(5) 0.14613(4) 0.01911(12) Uani 1 1 d . . .
P2 P 0.74375(5) 0.13846(5) 0.33832(4) 0.01871(12) Uani 1 1 d . . .
F1 F 0.53503(12) 0.13438(12) 0.08644(9) 0.0312(3) Uani 1 1 d . . .
F2 F 0.34016(12) 0.16998(13) 0.05219(10) 0.0414(4) Uani 1 1 d . . .
F3 F 0.34746(14) 0.34625(14) 0.16766(11) 0.0446(4) Uani 1 1 d . . .
F4 F 0.56176(14) 0.49125(13) 0.31911(10) 0.0439(4) Uani 1 1 d . . .
F5 F 0.76154(12) 0.46241(11) 0.35466(9) 0.0317(3) Uani 1 1 d . . .
N1 N 1.01705(16) 0.17993(15) 0.24779(12) 0.0207(4) Uani 1 1 d . . .
N2 N 1.09116(16) 0.32771(15) 0.36391(12) 0.0213(4) Uani 1 1 d . . .
C1 C 0.98385(19) 0.25318(18) 0.28829(14) 0.0201(4) Uani 1 1 d . . .
C2 C 1.1877(2) 0.3016(2) 0.37045(15) 0.0253(5) Uani 1 1 d . . .
C3 C 1.1418(2) 0.2094(2) 0.29697(15) 0.0251(5) Uani 1 1 d . . .
C4 C 1.1017(2) 0.4195(2) 0.43309(15) 0.0265(5) Uani 1 1 d . . .
H4A H 1.1910 0.4849 0.4600 0.032 Uiso 1 1 calc R . .
H4B H 1.0788 0.3862 0.4836 0.032 Uiso 1 1 calc R . .
C5 C 1.0175(2) 0.4686(2) 0.39370(16) 0.0262(5) Uani 1 1 d D . .
C6 C 1.3149(2) 0.3704(2) 0.44645(17) 0.0367(6) Uani 1 1 d . . .
H6A H 1.3689 0.3389 0.4368 0.055 Uiso 1 1 calc R . .
H6B H 1.3048 0.3633 0.5061 0.055 Uiso 1 1 calc R . .
H6C H 1.3542 0.4539 0.4463 0.055 Uiso 1 1 calc R . .
C7 C 1.2060(2) 0.1483(2) 0.26736(17) 0.0328(6) Uani 1 1 d . . .
H7A H 1.2981 0.1987 0.2985 0.049 Uiso 1 1 calc R . .
H7B H 1.1845 0.1332 0.2002 0.049 Uiso 1 1 calc R . .
H7C H 1.1777 0.0731 0.2840 0.049 Uiso 1 1 calc R . .
C8 C 0.9331(2) 0.08356(19) 0.16219(14) 0.0249(5) Uani 1 1 d . . .
H8A H 0.9763 0.0956 0.1168 0.030 Uiso 1 1 calc R . .
H8B H 0.8551 0.0875 0.1357 0.030 Uiso 1 1 calc R . .
C9 C 0.8960(2) -0.0391(2) 0.17646(17) 0.0310(5) Uani 1 1 d . . .
H9A H 0.9720 -0.0460 0.1980 0.047 Uiso 1 1 calc R . .
H9B H 0.8367 -0.0994 0.1178 0.047 Uiso 1 1 calc R . .
H9C H 0.8554 -0.0509 0.2227 0.047 Uiso 1 1 calc R . .
C10 C 0.66262(19) 0.29475(18) 0.22466(14) 0.0207(4) Uani 1 1 d . . .
C11 C 0.5497(2) 0.22558(19) 0.14911(15) 0.0238(5) Uani 1 1 d . . .
C12 C 0.4458(2) 0.2416(2) 0.12838(15) 0.0288(5) Uani 1 1 d . . .
C13 C 0.4482(2) 0.3301(2) 0.18556(17) 0.0304(5) Uani 1 1 d . . .
C14 C 0.5563(2) 0.4019(2) 0.26181(16) 0.0294(5) Uani 1 1 d . . .
C15 C 0.6571(2) 0.3824(2) 0.27815(15) 0.0244(5) Uani 1 1 d . . .
C16 C 0.81241(19) 0.44906(18) 0.09893(14) 0.0206(4) Uani 1 1 d . . .
C17 C 0.8026(2) 0.52571(19) 0.16203(15) 0.0246(5) Uani 1 1 d . . .
H17 H 0.8353 0.5333 0.2263 0.030 Uiso 1 1 calc R . .
C18 C 0.7464(2) 0.5903(2) 0.13224(16) 0.0292(5) Uani 1 1 d . . .
H18 H 0.7406 0.6420 0.1760 0.035 Uiso 1 1 calc R . .
C19 C 0.6980(2) 0.5799(2) 0.03840(17) 0.0317(5) Uani 1 1 d . . .
H19 H 0.6587 0.6239 0.0177 0.038 Uiso 1 1 calc R . .
C20 C 0.7076(2) 0.5052(2) -0.02454(16) 0.0282(5) Uani 1 1 d . . .
H20 H 0.6750 0.4982 -0.0887 0.034 Uiso 1 1 calc R . .
C21 C 0.7646(2) 0.43981(19) 0.00492(15) 0.0233(5) Uani 1 1 d . . .
H21 H 0.7708 0.3888 -0.0391 0.028 Uiso 1 1 calc R . .
C22 C 1.0600(2) 0.48663(19) 0.18668(14) 0.0223(5) Uani 1 1 d . . .
C23 C 1.0964(2) 0.6055(2) 0.19605(15) 0.0255(5) Uani 1 1 d . . .
H23 H 1.0338 0.6266 0.1731 0.031 Uiso 1 1 calc R . .
C24 C 1.2231(2) 0.6941(2) 0.23852(17) 0.0330(6) Uani 1 1 d . . .
H24 H 1.2460 0.7747 0.2446 0.040 Uiso 1 1 calc R . .
C25 C 1.3155(2) 0.6651(2) 0.27177(16) 0.0334(6) Uani 1 1 d . . .
H25 H 1.4016 0.7257 0.3025 0.040 Uiso 1 1 calc R . .
C26 C 1.2820(2) 0.5474(2) 0.26009(16) 0.0309(5) Uani 1 1 d . . .
H26 H 1.3457 0.5270 0.2809 0.037 Uiso 1 1 calc R . .
C27 C 1.1559(2) 0.4590(2) 0.21816(15) 0.0255(5) Uani 1 1 d . . .
H27 H 1.1341 0.3785 0.2106 0.031 Uiso 1 1 calc R . .
C28 C 0.8721(2) 0.27200(19) 0.04169(14) 0.0221(5) Uani 1 1 d . . .
C29 C 0.9717(2) 0.2908(2) 0.01163(16) 0.0285(5) Uani 1 1 d . . .
H29 H 1.0532 0.3587 0.0437 0.034 Uiso 1 1 calc R . .
C30 C 0.9529(3) 0.2108(2) -0.06504(18) 0.0380(6) Uani 1 1 d . . .
H30 H 1.0220 0.2227 -0.0839 0.046 Uiso 1 1 calc R . .
C31 C 0.8337(3) 0.1140(2) -0.11378(18) 0.0398(6) Uani 1 1 d . . .
H31 H 0.8208 0.0597 -0.1664 0.048 Uiso 1 1 calc R . .
C32 C 0.7334(2) 0.0962(2) -0.08605(17) 0.0350(6) Uani 1 1 d . . .
H32 H 0.6510 0.0308 -0.1206 0.042 Uiso 1 1 calc R . .
C33 C 0.7525(2) 0.17323(19) -0.00804(15) 0.0264(5) Uani 1 1 d . . .
H33 H 0.6837 0.1588 0.0119 0.032 Uiso 1 1 calc R . .
C34 C 0.61555(19) 0.13194(19) 0.37653(14) 0.0219(5) Uani 1 1 d . . .
C35 C 0.5031(2) 0.0277(2) 0.36061(16) 0.0286(5) Uani 1 1 d . . .
H35 H 0.4869 -0.0445 0.3246 0.034 Uiso 1 1 calc R . .
C36 C 0.4144(2) 0.0281(2) 0.39687(18) 0.0375(6) Uani 1 1 d . . .
H36 H 0.3382 -0.0437 0.3856 0.045 Uiso 1 1 calc R . .
C37 C 0.4366(2) 0.1321(3) 0.44918(17) 0.0375(6) Uani 1 1 d . . .
H37 H 0.3764 0.1319 0.4747 0.045 Uiso 1 1 calc R . .
C38 C 0.5470(2) 0.2371(2) 0.46439(16) 0.0325(5) Uani 1 1 d . . .
H38 H 0.5624 0.3090 0.5001 0.039 Uiso 1 1 calc R . .
C39 C 0.6346(2) 0.2370(2) 0.42757(15) 0.0269(5) Uani 1 1 d . . .
H39 H 0.7091 0.3096 0.4371 0.032 Uiso 1 1 calc R . .
C40 C 0.85894(19) 0.15496(18) 0.44978(14) 0.0213(4) Uani 1 1 d . . .
C41 C 0.8587(2) 0.1948(2) 0.53640(15) 0.0266(5) Uani 1 1 d . . .
H41 H 0.7938 0.2107 0.5403 0.032 Uiso 1 1 calc R . .
C42 C 0.9521(2) 0.2115(2) 0.61717(16) 0.0342(6) Uani 1 1 d . . .
H42 H 0.9506 0.2387 0.6756 0.041 Uiso 1 1 calc R . .
C43 C 1.0467(2) 0.1887(2) 0.61277(16) 0.0345(6) Uani 1 1 d . . .
H43 H 1.1107 0.2007 0.6680 0.041 Uiso 1 1 calc R . .
C44 C 1.0480(2) 0.1483(2) 0.52765(16) 0.0295(5) Uani 1 1 d . . .
H44 H 1.1130 0.1323 0.5245 0.035 Uiso 1 1 calc R . .
C45 C 0.9553(2) 0.13108(19) 0.44710(15) 0.0240(5) Uani 1 1 d . . .
H45 H 0.9570 0.1026 0.3891 0.029 Uiso 1 1 calc R . .
C46 C 0.67619(19) -0.01971(18) 0.28135(14) 0.0211(4) Uani 1 1 d . . .
C47 C 0.6877(2) -0.09815(19) 0.33136(16) 0.0254(5) Uani 1 1 d . . .
H47 H 0.7301 -0.0706 0.3966 0.030 Uiso 1 1 calc R . .
C48 C 0.6376(2) -0.2165(2) 0.28663(17) 0.0309(5) Uani 1 1 d . . .
H48 H 0.6470 -0.2691 0.3211 0.037 Uiso 1 1 calc R . .
C49 C 0.5741(2) -0.2572(2) 0.19188(18) 0.0333(6) Uani 1 1 d . . .
H49 H 0.5415 -0.3375 0.1611 0.040 Uiso 1 1 calc R . .
C50 C 0.5579(2) -0.1818(2) 0.14184(17) 0.0316(5) Uani 1 1 d . . .
H50 H 0.5115 -0.2109 0.0771 0.038 Uiso 1 1 calc R . .
C51 C 0.6094(2) -0.0631(2) 0.18589(15) 0.0264(5) Uani 1 1 d . . .
H51 H 0.5991 -0.0113 0.1509 0.032 Uiso 1 1 calc R . .
H1 H 0.7434(19) 0.1579(14) 0.1676(11) 0.038(7) Uiso 1 1 d D . .
H5A H 0.9271(8) 0.4089(17) 0.3739(17) 0.042(7) Uiso 1 1 d D . .
H5B H 1.039(2) 0.504(2) 0.3443(12) 0.039(7) Uiso 1 1 d D . .
H5C H 1.031(2) 0.5314(14) 0.4431(11) 0.027(6) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.060(2) . ?
Ru1 C10 2.160(2) . ?
Ru1 P2 2.3188(6) . ?
Ru1 P1 2.3452(6) . ?
Ru1 H1 1.591(5) . ?
Ru1 H5A 2.07(2) . ?
P1 C16 1.839(2) . ?
P1 C28 1.840(2) . ?
P1 C22 1.855(2) . ?
P2 C34 1.846(2) . ?
P2 C46 1.850(2) . ?
P2 C40 1.860(2) . ?
F1 C11 1.368(2) . ?
F2 C12 1.359(3) . ?
F3 C13 1.349(3) . ?
F4 C14 1.359(3) . ?
F5 C15 1.377(2) . ?
N1 C1 1.371(3) . ?
N1 C3 1.401(3) . ?
N1 C8 1.471(3) . ?
N2 C1 1.370(3) . ?
N2 C2 1.394(3) . ?
N2 C4 1.459(3) . ?
C2 C3 1.349(3) . ?
C2 C6 1.496(3) . ?
C3 C7 1.495(3) . ?
C4 C5 1.514(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.983(5) . ?
C5 H5B 0.980(5) . ?
C5 H5C 0.982(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.386(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.369(3) . ?
C13 C14 1.373(3) . ?
C14 C15 1.378(3) . ?
C16 C21 1.395(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C27 1.402(3) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C39 1.398(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.395(3) . ?
C40 C45 1.401(3) . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.395(3) . ?
C46 C51 1.398(3) . ?
C47 C48 1.394(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C10 177.73(8) . . ?
C1 Ru1 P2 89.41(6) . . ?
C10 Ru1 P2 90.62(6) . . ?
C1 Ru1 P1 88.87(6) . . ?
C10 Ru1 P1 91.56(6) . . ?
P2 Ru1 P1 168.093(19) . . ?
C1 Ru1 H1 94.9(9) . . ?
C10 Ru1 H1 87.4(9) . . ?
P2 Ru1 H1 85.2(9) . . ?
P1 Ru1 H1 83.2(9) . . ?
C1 Ru1 H5A 84.9(6) . . ?
C10 Ru1 H5A 92.9(6) . . ?
P2 Ru1 H5A 90.7(6) . . ?
P1 Ru1 H5A 100.9(6) . . ?
H1 Ru1 H5A 175.9(11) . . ?
C16 P1 C28 103.05(9) . . ?
C16 P1 C22 100.73(10) . . ?
C28 P1 C22 103.07(9) . . ?
C16 P1 Ru1 117.24(7) . . ?
C28 P1 Ru1 114.52(7) . . ?
C22 P1 Ru1 116.12(7) . . ?
C34 P2 C46 100.90(10) . . ?
C34 P2 C40 100.23(9) . . ?
C46 P2 C40 100.36(10) . . ?
C34 P2 Ru1 120.06(7) . . ?
C46 P2 Ru1 116.00(7) . . ?
C40 P2 Ru1 116.11(7) . . ?
C1 N1 C3 111.73(17) . . ?
C1 N1 C8 124.27(17) . . ?
C3 N1 C8 123.99(17) . . ?
C1 N2 C2 112.24(16) . . ?
C1 N2 C4 124.28(17) . . ?
C2 N2 C4 123.38(17) . . ?
N2 C1 N1 102.95(17) . . ?
N2 C1 Ru1 122.50(14) . . ?
N1 C1 Ru1 134.48(15) . . ?
C3 C2 N2 106.46(18) . . ?
C3 C2 C6 130.7(2) . . ?
N2 C2 C6 122.87(19) . . ?
C2 C3 N1 106.61(18) . . ?
C2 C3 C7 129.5(2) . . ?
N1 C3 C7 123.89(19) . . ?
N2 C4 C5 112.79(17) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 H5A 111.7(16) . . ?
C4 C5 H5B 111.0(15) . . ?
H5A C5 H5B 113(2) . . ?
C4 C5 H5C 108.6(13) . . ?
H5A C5 H5C 105(2) . . ?
H5B C5 H5C 108(2) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 113.45(18) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 110.70(19) . . ?
C15 C10 Ru1 124.25(15) . . ?
C11 C10 Ru1 125.05(15) . . ?
F1 C11 C12 114.01(18) . . ?
F1 C11 C10 120.53(18) . . ?
C12 C11 C10 125.4(2) . . ?
F2 C12 C13 119.1(2) . . ?
F2 C12 C11 121.0(2) . . ?
C13 C12 C11 119.9(2) . . ?
F3 C13 C12 121.0(2) . . ?
F3 C13 C14 120.9(2) . . ?
C12 C13 C14 118.1(2) . . ?
F4 C14 C13 119.3(2) . . ?
F4 C14 C15 121.4(2) . . ?
C13 C14 C15 119.3(2) . . ?
F5 C15 C14 114.03(18) . . ?
F5 C15 C10 119.39(18) . . ?
C14 C15 C10 126.5(2) . . ?
C21 C16 C17 118.5(2) . . ?
C21 C16 P1 124.04(16) . . ?
C17 C16 P1 117.43(16) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 C27 117.6(2) . . ?
C23 C22 P1 122.12(16) . . ?
C27 C22 P1 119.92(17) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C33 118.67(19) . . ?
C29 C28 P1 123.18(16) . . ?
C33 C28 P1 118.12(16) . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 118.1(2) . . ?
C35 C34 P2 123.74(17) . . ?
C39 C34 P2 118.06(16) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.8(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 121.1(2) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C41 C40 C45 117.75(19) . . ?
C41 C40 P2 123.92(16) . . ?
C45 C40 P2 118.27(16) . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.7(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 120.9(2) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C47 C46 C51 118.7(2) . . ?
C47 C46 P2 121.78(16) . . ?
C51 C46 P2 119.54(17) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 P1 C16 -166.08(9) . . . . ?
C10 Ru1 P1 C16 11.69(9) . . . . ?
P2 Ru1 P1 C16 112.15(12) . . . . ?
C1 Ru1 P1 C28 73.00(9) . . . . ?
C10 Ru1 P1 C28 -109.24(9) . . . . ?
P2 Ru1 P1 C28 -8.78(13) . . . . ?
C1 Ru1 P1 C22 -47.03(9) . . . . ?
C10 Ru1 P1 C22 130.74(9) . . . . ?
P2 Ru1 P1 C22 -128.80(11) . . . . ?
C1 Ru1 P2 C34 161.43(10) . . . . ?
C10 Ru1 P2 C34 -16.30(10) . . . . ?
P1 Ru1 P2 C34 -116.86(12) . . . . ?
C1 Ru1 P2 C46 -76.89(9) . . . . ?
C10 Ru1 P2 C46 105.39(9) . . . . ?
P1 Ru1 P2 C46 4.83(13) . . . . ?
C1 Ru1 P2 C40 40.62(9) . . . . ?
C10 Ru1 P2 C40 -137.10(9) . . . . ?
P1 Ru1 P2 C40 122.34(11) . . . . ?
C2 N2 C1 N1 -0.2(2) . . . . ?
C4 N2 C1 N1 -176.71(19) . . . . ?
C2 N2 C1 Ru1 -177.64(15) . . . . ?
C4 N2 C1 Ru1 5.8(3) . . . . ?
C3 N1 C1 N2 -0.4(2) . . . . ?
C8 N1 C1 N2 -179.32(18) . . . . ?
C3 N1 C1 Ru1 176.58(17) . . . . ?
C8 N1 C1 Ru1 -2.3(3) . . . . ?
C10 Ru1 C1 N2 -2(2) . . . . ?
P2 Ru1 C1 N2 -92.74(17) . . . . ?
P1 Ru1 C1 N2 99.05(17) . . . . ?
C10 Ru1 C1 N1 -178(100) . . . . ?
P2 Ru1 C1 N1 90.7(2) . . . . ?
P1 Ru1 C1 N1 -77.5(2) . . . . ?
C1 N2 C2 C3 0.7(3) . . . . ?
C4 N2 C2 C3 177.3(2) . . . . ?
C1 N2 C2 C6 179.6(2) . . . . ?
C4 N2 C2 C6 -3.8(3) . . . . ?
N2 C2 C3 N1 -0.9(2) . . . . ?
C6 C2 C3 N1 -179.7(2) . . . . ?
N2 C2 C3 C7 177.3(2) . . . . ?
C6 C2 C3 C7 -1.5(4) . . . . ?
C1 N1 C3 C2 0.9(3) . . . . ?
C8 N1 C3 C2 179.8(2) . . . . ?
C1 N1 C3 C7 -177.5(2) . . . . ?
C8 N1 C3 C7 1.4(3) . . . . ?
C1 N2 C4 C5 -29.7(3) . . . . ?
C2 N2 C4 C5 154.1(2) . . . . ?
C1 N1 C8 C9 -114.5(2) . . . . ?
C3 N1 C8 C9 66.8(3) . . . . ?
C1 Ru1 C10 C15 1(2) . . . . ?
P2 Ru1 C10 C15 91.99(18) . . . . ?
P1 Ru1 C10 C15 -99.71(18) . . . . ?
C1 Ru1 C10 C11 -179(100) . . . . ?
P2 Ru1 C10 C11 -88.38(18) . . . . ?
P1 Ru1 C10 C11 79.92(18) . . . . ?
C15 C10 C11 F1 179.30(19) . . . . ?
Ru1 C10 C11 F1 -0.4(3) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
Ru1 C10 C11 C12 -178.91(18) . . . . ?
F1 C11 C12 F2 0.6(3) . . . . ?
C10 C11 C12 F2 179.2(2) . . . . ?
F1 C11 C12 C13 -179.9(2) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
F2 C12 C13 F3 0.5(3) . . . . ?
C11 C12 C13 F3 -179.0(2) . . . . ?
F2 C12 C13 C14 -179.5(2) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
F3 C13 C14 F4 -0.8(3) . . . . ?
C12 C13 C14 F4 179.2(2) . . . . ?
F3 C13 C14 C15 179.7(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
F4 C14 C15 F5 -1.6(3) . . . . ?
C13 C14 C15 F5 177.8(2) . . . . ?
F4 C14 C15 C10 -179.7(2) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C11 C10 C15 F5 -177.97(18) . . . . ?
Ru1 C10 C15 F5 1.7(3) . . . . ?
C11 C10 C15 C14 0.0(3) . . . . ?
Ru1 C10 C15 C14 179.71(18) . . . . ?
C28 P1 C16 C21 -5.5(2) . . . . ?
C22 P1 C16 C21 100.78(19) . . . . ?
Ru1 P1 C16 C21 -132.25(16) . . . . ?
C28 P1 C16 C17 175.76(16) . . . . ?
C22 P1 C16 C17 -77.98(17) . . . . ?
Ru1 P1 C16 C17 49.00(18) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
P1 C16 C17 C18 179.22(17) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 -0.5(3) . . . . ?
P1 C16 C21 C20 -179.27(16) . . . . ?
C16 P1 C22 C23 14.52(19) . . . . ?
C28 P1 C22 C23 120.77(18) . . . . ?
Ru1 P1 C22 C23 -113.19(17) . . . . ?
C16 P1 C22 C27 -172.13(17) . . . . ?
C28 P1 C22 C27 -65.88(18) . . . . ?
Ru1 P1 C22 C27 60.15(18) . . . . ?
C27 C22 C23 C24 -2.5(3) . . . . ?
P1 C22 C23 C24 170.96(17) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 2.0(4) . . . . ?
C24 C25 C26 C27 -2.3(4) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
P1 C22 C27 C26 -171.38(17) . . . . ?
C16 P1 C28 C29 107.5(2) . . . . ?
C22 P1 C28 C29 3.1(2) . . . . ?
Ru1 P1 C28 C29 -123.99(18) . . . . ?
C16 P1 C28 C33 -74.36(19) . . . . ?
C22 P1 C28 C33 -178.83(17) . . . . ?
Ru1 P1 C28 C33 54.11(19) . . . . ?
C33 C28 C29 C30 -1.7(3) . . . . ?
P1 C28 C29 C30 176.39(19) . . . . ?
C28 C29 C30 C31 2.2(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 -1.8(4) . . . . ?
C31 C32 C33 C28 2.2(4) . . . . ?
C29 C28 C33 C32 -0.5(3) . . . . ?
P1 C28 C33 C32 -178.68(18) . . . . ?
C46 P2 C34 C35 -0.2(2) . . . . ?
C40 P2 C34 C35 -102.96(19) . . . . ?
Ru1 P2 C34 C35 128.64(17) . . . . ?
C46 P2 C34 C39 177.14(17) . . . . ?
C40 P2 C34 C39 74.38(18) . . . . ?
Ru1 P2 C34 C39 -54.02(18) . . . . ?
C39 C34 C35 C36 -1.8(3) . . . . ?
P2 C34 C35 C36 175.51(18) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C34 -1.5(4) . . . . ?
C35 C34 C39 C38 2.5(3) . . . . ?
P2 C34 C39 C38 -174.95(18) . . . . ?
C34 P2 C40 C41 -20.1(2) . . . . ?
C46 P2 C40 C41 -123.31(19) . . . . ?
Ru1 P2 C40 C41 110.82(18) . . . . ?
C34 P2 C40 C45 162.81(17) . . . . ?
C46 P2 C40 C45 59.62(18) . . . . ?
Ru1 P2 C40 C45 -66.25(18) . . . . ?
C45 C40 C41 C42 0.8(3) . . . . ?
P2 C40 C41 C42 -176.30(19) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C40 0.5(4) . . . . ?
C41 C40 C45 C44 -1.0(3) . . . . ?
P2 C40 C45 C44 176.23(18) . . . . ?
C34 P2 C46 C47 -84.32(18) . . . . ?
C40 P2 C46 C47 18.33(19) . . . . ?
Ru1 P2 C46 C47 144.27(15) . . . . ?
C34 P2 C46 C51 94.34(18) . . . . ?
C40 P2 C46 C51 -163.01(17) . . . . ?
Ru1 P2 C46 C51 -37.07(19) . . . . ?
C51 C46 C47 C48 2.3(3) . . . . ?
P2 C46 C47 C48 -179.05(16) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C50 -1.4(3) . . . . ?
C48 C49 C50 C51 2.3(3) . . . . ?
C49 C50 C51 C46 -1.0(3) . . . . ?
C47 C46 C51 C50 -1.3(3) . . . . ?
P2 C46 C51 C50 179.99(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_e15mkw6
_database_code_depnum_ccdc_archive 'CCDC 1400866'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H63 N4 P2 Ru, 2(C4 H8 O), 3(F)'
_chemical_formula_sum            'C62 H81 F3 N4 O2 P2 Ru'
_chemical_formula_weight         1134.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4810(4)
_cell_length_b                   15.6824(3)
_cell_length_c                   20.8972(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.399(2)
_cell_angle_gamma                90
_cell_volume                     5728.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15791
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7770
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.5064
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.0819
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10182
_reflns_number_total             13111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13111
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+5.6758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
H1 located and refined at a distance of 1.6 Angstroms from Ru1. There are 
two THF present as guests in the asymmetric unit; that based on O2 was 
disordered and modelled as being distributed over 2 sites in a 55:45 
ratio. C-O and C-C distances in this disordered moiety were treated 
as being similar to aid convergence. ADP restraints were also 
included for a the same reason.
The 2 hydrogen atoms associated with the 3 fluorines could not 
be reliably located for refinement and, hence, these were omitted 
from the refinement.
;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.70220(2) 0.50475(2) 0.28252(2) 0.01772(6) Uani 1 1 d D . . . .
H H 0.7245(17) 0.4147(9) 0.3130(13) 0.046(9) Uiso 1 1 d D . . A 2
P1 P 0.62112(3) 0.50776(4) 0.37155(3) 0.01794(12) Uani 1 1 d . . . . .
P2 P 0.78860(4) 0.45659(4) 0.20676(3) 0.02242(14) Uani 1 1 d . . . . .
N1 N 0.78812(13) 0.65749(14) 0.33322(10) 0.0317(5) Uani 1 1 d . . . . .
N2 N 0.84953(13) 0.54854(15) 0.36711(10) 0.0317(5) Uani 1 1 d . . . . .
N3 N 0.56438(12) 0.40146(12) 0.21609(9) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.58518(12) 0.52403(13) 0.17569(9) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.78597(14) 0.57024(16) 0.33304(11) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.85135(18) 0.6887(2) 0.36661(14) 0.0407(7) Uani 1 1 d . . . . .
C3 C 0.89043(17) 0.6207(2) 0.38713(14) 0.0411(7) Uani 1 1 d . . . . .
C4 C 0.73033(18) 0.71023(19) 0.30292(14) 0.0394(7) Uani 1 1 d . . . . .
H4A H 0.7163 0.7566 0.3328 0.047 Uiso 1 1 calc R . . . .
H4B H 0.6841 0.6752 0.2954 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7542(2) 0.7497(2) 0.24002(16) 0.0499(8) Uani 1 1 d . . . . .
H5A H 0.7996 0.7853 0.2469 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.7124 0.7848 0.2231 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.7662 0.7044 0.2093 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.8655(3) 0.7824(2) 0.37586(18) 0.0673(12) Uani 1 1 d . . . . .
H6A H 0.8196 0.8092 0.3934 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.8777 0.8086 0.3346 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.9084 0.7905 0.4056 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.96612(19) 0.6152(3) 0.42163(18) 0.0598(10) Uani 1 1 d . . . . .
H7A H 0.9882 0.6724 0.4256 0.090 Uiso 1 1 calc GR . . . .
H7B H 1.0010 0.5786 0.3974 0.090 Uiso 1 1 calc GR . . . .
H7C H 0.9585 0.5910 0.4643 0.090 Uiso 1 1 calc GR . . . .
C8 C 0.87334(17) 0.4614(2) 0.38006(14) 0.0407(7) Uani 1 1 d . . . . .
H8A H 0.9283 0.4555 0.3698 0.049 Uiso 1 1 calc R . . . .
H8B H 0.8444 0.4224 0.3516 0.049 Uiso 1 1 calc R . . . .
C9 C 0.86101(19) 0.4346(2) 0.44921(15) 0.0492(8) Uani 1 1 d . . . . .
H9A H 0.8904 0.4722 0.4777 0.074 Uiso 1 1 calc GR . . . .
H9B H 0.8781 0.3756 0.4550 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.8065 0.4389 0.4595 0.074 Uiso 1 1 calc GR . . . .
C10 C 0.61279(14) 0.46904(15) 0.22093(10) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.50670(15) 0.41529(17) 0.17092(11) 0.0267(5) Uani 1 1 d . . . . .
C12 C 0.52074(15) 0.49158(17) 0.14460(12) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.57381(17) 0.32255(16) 0.25157(12) 0.0302(6) Uani 1 1 d . . . . .
H13A H 0.5256 0.3093 0.2740 0.036 Uiso 1 1 calc R . . . .
H13B H 0.6143 0.3304 0.2844 0.036 Uiso 1 1 calc R . . . .
C14 C 0.59478(18) 0.24787(17) 0.20907(15) 0.0403(7) Uani 1 1 d . . . . .
H14A H 0.5522 0.2354 0.1798 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.6053 0.1977 0.2357 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.6404 0.2622 0.1843 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.43869(16) 0.35813(19) 0.16397(15) 0.0390(7) Uani 1 1 d . . . . .
H15A H 0.4004 0.3856 0.1364 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.4166 0.3473 0.2062 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.4545 0.3040 0.1447 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.48049(19) 0.5359(2) 0.09063(14) 0.0438(8) Uani 1 1 d . . . . .
H16A H 0.4444 0.4964 0.0702 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.5181 0.5549 0.0592 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.4526 0.5853 0.1072 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.61971(16) 0.60666(16) 0.16292(13) 0.0302(6) Uani 1 1 d . . . . .
H17A H 0.6287 0.6120 0.1164 0.036 Uiso 1 1 calc R . . . .
H17B H 0.6700 0.6095 0.1849 0.036 Uiso 1 1 calc R . . . .
C18 C 0.57113(19) 0.68092(17) 0.18470(15) 0.0396(7) Uani 1 1 d . . . . .
H18A H 0.5202 0.6768 0.1651 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.5953 0.7345 0.1717 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.5664 0.6795 0.2314 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.61246(15) 0.60589(15) 0.42007(11) 0.0222(5) Uani 1 1 d . . . . .
C20 C 0.67813(17) 0.64282(18) 0.44622(12) 0.0330(6) Uani 1 1 d . . . . .
H20 H 0.7263 0.6160 0.4401 0.040 Uiso 1 1 calc R . . . .
C21 C 0.67443(19) 0.71800(19) 0.48102(13) 0.0409(8) Uani 1 1 d . . . . .
H21 H 0.7199 0.7430 0.4976 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6049(2) 0.75625(18) 0.49148(13) 0.0407(8) Uani 1 1 d . . . . .
H22 H 0.6023 0.8080 0.5150 0.049 Uiso 1 1 calc R . . . .
C23 C 0.53887(18) 0.71951(17) 0.46783(12) 0.0350(7) Uani 1 1 d . . . . .
H23 H 0.4907 0.7452 0.4760 0.042 Uiso 1 1 calc R . . . .
C24 C 0.54267(16) 0.64519(16) 0.43213(11) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.4969 0.6207 0.4156 0.031 Uiso 1 1 calc R . . . .
C25 C 0.64603(14) 0.42917(16) 0.43413(11) 0.0223(5) Uani 1 1 d . . . . .
C26 C 0.64645(15) 0.44924(18) 0.49898(12) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.6351 0.5058 0.5122 0.034 Uiso 1 1 calc R . . . .
C27 C 0.66326(17) 0.3875(2) 0.54462(12) 0.0362(7) Uani 1 1 d . . . . .
H27 H 0.6646 0.4026 0.5886 0.043 Uiso 1 1 calc R . . . .
C28 C 0.67788(17) 0.30501(19) 0.52672(13) 0.0364(7) Uani 1 1 d . . . . .
H28 H 0.6891 0.2631 0.5582 0.044 Uiso 1 1 calc R . . . .
C29 C 0.67622(16) 0.28310(18) 0.46265(13) 0.0330(6) Uani 1 1 d . . . . .
H29 H 0.6853 0.2258 0.4500 0.040 Uiso 1 1 calc R . . . .
C30 C 0.66119(15) 0.34508(16) 0.41686(12) 0.0277(6) Uani 1 1 d . . . . .
H30 H 0.6612 0.3299 0.3729 0.033 Uiso 1 1 calc R . . . .
C31 C 0.52003(13) 0.48273(14) 0.35696(11) 0.0188(5) Uani 1 1 d . . . . .
C32 C 0.47946(14) 0.42146(15) 0.39106(11) 0.0219(5) Uani 1 1 d . . . . .
H32 H 0.5040 0.3908 0.4246 0.026 Uiso 1 1 calc R . . . .
C33 C 0.40339(15) 0.40509(16) 0.37619(12) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.3763 0.3631 0.3997 0.032 Uiso 1 1 calc R . . . .
C34 C 0.36655(15) 0.44883(16) 0.32770(12) 0.0270(5) Uani 1 1 d . . . . .
H34 H 0.3145 0.4369 0.3177 0.032 Uiso 1 1 calc R . . . .
C35 C 0.40600(14) 0.51025(15) 0.29368(11) 0.0247(5) Uani 1 1 d . . . . .
H35 H 0.3810 0.5409 0.2603 0.030 Uiso 1 1 calc R . . . .
C36 C 0.48163(14) 0.52690(15) 0.30830(11) 0.0220(5) Uani 1 1 d . . . . .
H36 H 0.5082 0.5693 0.2848 0.026 Uiso 1 1 calc R . . . .
C37 C 0.88980(15) 0.48746(18) 0.21512(12) 0.0309(6) Uani 1 1 d . . . . .
C38 C 0.94946(17) 0.4289(2) 0.21350(14) 0.0437(8) Uani 1 1 d . . . . .
H38 H 0.9387 0.3702 0.2067 0.052 Uiso 1 1 calc R . . . .
C39 C 1.02442(19) 0.4556(3) 0.22172(18) 0.0599(10) Uani 1 1 d . . . . .
H39 H 1.0648 0.4150 0.2207 0.072 Uiso 1 1 calc R . . . .
C40 C 1.0408(2) 0.5398(3) 0.23132(17) 0.0615(11) Uani 1 1 d . . . . .
H40 H 1.0925 0.5576 0.2364 0.074 Uiso 1 1 calc R . . . .
C41 C 0.9833(2) 0.5988(3) 0.23371(15) 0.0522(9) Uani 1 1 d . . . . .
H41 H 0.9948 0.6572 0.2408 0.063 Uiso 1 1 calc R . . . .
C42 C 0.90785(18) 0.5725(2) 0.22567(14) 0.0409(7) Uani 1 1 d . . . . .
H42 H 0.8679 0.6136 0.2274 0.049 Uiso 1 1 calc R . . . .
C43 C 0.76799(15) 0.48522(16) 0.12262(11) 0.0254(5) Uani 1 1 d . . . . .
C44 C 0.70720(15) 0.44452(17) 0.09112(12) 0.0291(6) Uani 1 1 d . . . . .
H44 H 0.6792 0.4012 0.1124 0.035 Uiso 1 1 calc R . . . .
C45 C 0.68773(17) 0.4671(2) 0.02908(13) 0.0371(7) Uani 1 1 d . . . . .
H45 H 0.6469 0.4384 0.0079 0.045 Uiso 1 1 calc R . . . .
C46 C 0.7268(2) 0.5306(2) -0.00234(14) 0.0476(8) Uani 1 1 d . . . . .
H46 H 0.7127 0.5463 -0.0447 0.057 Uiso 1 1 calc R . . . .
C47 C 0.7863(2) 0.5709(2) 0.02831(15) 0.0483(8) Uani 1 1 d . . . . .
H47 H 0.8135 0.6146 0.0067 0.058 Uiso 1 1 calc R . . . .
C48 C 0.80746(17) 0.54886(19) 0.09038(13) 0.0370(7) Uani 1 1 d . . . . .
H48 H 0.8490 0.5773 0.1108 0.044 Uiso 1 1 calc R . . . .
C49 C 0.79751(15) 0.34009(17) 0.19922(13) 0.0283(6) Uani 1 1 d . . . . .
C50 C 0.78364(17) 0.28576(18) 0.25027(14) 0.0375(7) Uani 1 1 d . . . . .
H50 H 0.7684 0.3090 0.2902 0.045 Uiso 1 1 calc R . . . .
C51 C 0.79165(19) 0.1978(2) 0.24413(18) 0.0500(8) Uani 1 1 d . . . . .
H51 H 0.7816 0.1614 0.2795 0.060 Uiso 1 1 calc R . . . .
C52 C 0.8141(2) 0.1639(2) 0.18663(18) 0.0556(10) Uani 1 1 d . . . . .
H52 H 0.8185 0.1038 0.1819 0.067 Uiso 1 1 calc R . . . .
C53 C 0.8303(2) 0.2164(2) 0.13597(16) 0.0523(9) Uani 1 1 d . . . . .
H53 H 0.8470 0.1926 0.0967 0.063 Uiso 1 1 calc R . . . .
C54 C 0.82240(17) 0.30379(19) 0.14185(14) 0.0382(7) Uani 1 1 d . . . . .
H54 H 0.8340 0.3396 0.1065 0.046 Uiso 1 1 calc R . . . .
O1 O 0.9240(2) 0.2008(3) 0.4942(2) 0.1176(14) Uani 1 1 d . . . . .
C55 C 0.8611(4) 0.1791(4) 0.4571(4) 0.154(3) Uani 1 1 d . . . . .
H55A H 0.8196 0.1583 0.4850 0.185 Uiso 1 1 calc R . . . .
H55B H 0.8423 0.2303 0.4341 0.185 Uiso 1 1 calc R . . . .
C56 C 0.8792(3) 0.1179(4) 0.4141(3) 0.1026(18) Uani 1 1 d . . . . .
H56A H 0.8967 0.1433 0.3734 0.123 Uiso 1 1 calc R . . . .
H56B H 0.8349 0.0804 0.4053 0.123 Uiso 1 1 calc R . . . .
C57 C 0.9428(3) 0.0693(3) 0.4462(3) 0.0931(16) Uani 1 1 d . . . . .
H57A H 0.9240 0.0147 0.4641 0.112 Uiso 1 1 calc R . . . .
H57B H 0.9849 0.0574 0.4161 0.112 Uiso 1 1 calc R . . . .
C58 C 0.9682(4) 0.1287(4) 0.4984(3) 0.109(2) Uani 1 1 d . . . . .
H58A H 0.9618 0.1014 0.5407 0.131 Uiso 1 1 calc R . . . .
H58B H 1.0229 0.1435 0.4930 0.131 Uiso 1 1 calc R . . . .
O2A O 0.9361(8) 0.8279(8) 0.1398(7) 0.157(5) Uani 0.45 1 d D U P B 2
C59A C 0.8911(11) 0.9061(10) 0.1233(8) 0.106(5) Uani 0.45 1 d D U P B 2
H59A H 0.8765 0.9373 0.1626 0.127 Uiso 0.45 1 calc R . P B 2
H59B H 0.9213 0.9447 0.0958 0.127 Uiso 0.45 1 calc R . P B 2
C60A C 0.8283(14) 0.8776(16) 0.0918(13) 0.127(10) Uani 0.45 1 d D U P B 2
H60A H 0.7851 0.8704 0.1218 0.153 Uiso 0.45 1 calc R . P B 2
H60B H 0.8129 0.9185 0.0580 0.153 Uiso 0.45 1 calc R . P B 2
C61A C 0.8476(12) 0.8028(15) 0.0661(13) 0.109(7) Uani 0.45 1 d D U P B 2
H61A H 0.8560 0.8108 0.0197 0.131 Uiso 0.45 1 calc R . P B 2
H61B H 0.8044 0.7625 0.0712 0.131 Uiso 0.45 1 calc R . P B 2
C62A C 0.9104(10) 0.7685(9) 0.0921(7) 0.104(4) Uani 0.45 1 d D U P B 2
H62A H 0.9502 0.7600 0.0593 0.125 Uiso 0.45 1 calc R . P B 2
H62B H 0.8985 0.7127 0.1119 0.125 Uiso 0.45 1 calc R . P B 2
O2 O 0.9382(3) 0.9189(4) 0.0943(3) 0.0799(17) Uani 0.55 1 d D U P C 1
C59 C 0.8628(5) 0.9395(6) 0.1115(5) 0.070(2) Uani 0.55 1 d D U P C 1
H59C H 0.8476 0.9958 0.0942 0.084 Uiso 0.55 1 calc R . P C 1
H59D H 0.8568 0.9398 0.1586 0.084 Uiso 0.55 1 calc R . P C 1
C60 C 0.8167(7) 0.8684(8) 0.0810(6) 0.062(3) Uani 0.55 1 d D U P C 1
H60C H 0.7726 0.8537 0.1083 0.074 Uiso 0.55 1 calc R . P C 1
H60D H 0.7970 0.8867 0.0386 0.074 Uiso 0.55 1 calc R . P C 1
C61 C 0.8685(6) 0.7922(9) 0.0737(8) 0.071(3) Uani 0.55 1 d D U P C 1
H61C H 0.8721 0.7738 0.0285 0.086 Uiso 0.55 1 calc R . P C 1
H61D H 0.8515 0.7436 0.1003 0.086 Uiso 0.55 1 calc R . P C 1
C62 C 0.9445(6) 0.8298(7) 0.0982(6) 0.082(3) Uani 0.55 1 d D U P C 1
H62C H 0.9541 0.8121 0.1430 0.099 Uiso 0.55 1 calc R . P C 1
H62D H 0.9875 0.8095 0.0716 0.099 Uiso 0.55 1 calc R . P C 1
F1 F 0.21175(14) 0.45475(17) 0.23152(15) 0.0933(8) Uani 1 1 d . . . D 1
F2 F 0.29286(18) 0.5057(2) 0.15462(12) 0.1173(12) Uani 1 1 d . . . E 1
F3 F 0.33775(19) 0.6421(2) 0.15012(14) 0.1224(12) Uani 1 1 d . . . F 1


_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 H 1.596(5) . ?
Ru1 P1 2.3473(6) . ?
Ru1 P2 2.3219(6) . ?
Ru1 C1 2.072(3) . ?
Ru1 C10 2.094(2) . ?
P1 C19 1.850(2) . ?
P1 C25 1.847(2) . ?
P1 C31 1.834(2) . ?
P2 C37 1.841(3) . ?
P2 C43 1.848(2) . ?
P2 C49 1.840(3) . ?
N1 C1 1.369(3) . ?
N1 C2 1.392(4) . ?
N1 C4 1.448(4) . ?
N2 C1 1.359(3) . ?
N2 C3 1.401(4) . ?
N2 C8 1.453(4) . ?
N3 C10 1.360(3) . ?
N3 C11 1.393(3) . ?
N3 C13 1.451(3) . ?
N4 C10 1.365(3) . ?
N4 C12 1.393(3) . ?
N4 C17 1.455(3) . ?
C2 C3 1.336(5) . ?
C2 C6 1.503(4) . ?
C3 C7 1.505(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.514(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.340(4) . ?
C11 C15 1.495(4) . ?
C12 C16 1.496(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.394(4) . ?
C19 C24 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C36 1.398(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C42 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(4) . ?
C43 C48 1.390(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(4) . ?
C49 C54 1.399(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(4) . ?
C54 H54 0.9500 . ?
O1 C55 1.383(7) . ?
O1 C58 1.372(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.354(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.502(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.499(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O2A C59A 1.496(15) . ?
O2A C62A 1.434(15) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.352(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.335(19) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.336(17) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
O2 C59 1.406(10) . ?
O2 C62 1.405(10) . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60 1.514(13) . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C61 1.509(12) . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 C62 1.538(14) . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 H 81.3(11) . . ?
P2 Ru1 H 80.0(11) . . ?
P2 Ru1 P1 161.13(2) . . ?
C1 Ru1 H 93.8(11) . . ?
C1 Ru1 P1 90.84(7) . . ?
C1 Ru1 P2 92.75(7) . . ?
C1 Ru1 C10 165.39(10) . . ?
C10 Ru1 H 100.8(11) . . ?
C10 Ru1 P1 92.31(6) . . ?
C10 Ru1 P2 88.87(6) . . ?
C19 P1 Ru1 120.22(8) . . ?
C25 P1 Ru1 114.02(8) . . ?
C25 P1 C19 100.77(11) . . ?
C31 P1 Ru1 116.77(7) . . ?
C31 P1 C19 100.77(11) . . ?
C31 P1 C25 101.37(11) . . ?
C37 P2 Ru1 118.62(8) . . ?
C37 P2 C43 101.96(12) . . ?
C43 P2 Ru1 116.51(8) . . ?
C49 P2 Ru1 115.92(9) . . ?
C49 P2 C37 100.79(12) . . ?
C49 P2 C43 100.12(11) . . ?
C1 N1 C2 112.0(2) . . ?
C1 N1 C4 123.4(2) . . ?
C2 N1 C4 124.6(2) . . ?
C1 N2 C3 111.6(2) . . ?
C1 N2 C8 124.4(2) . . ?
C3 N2 C8 124.0(2) . . ?
C10 N3 C11 112.1(2) . . ?
C10 N3 C13 123.9(2) . . ?
C11 N3 C13 123.9(2) . . ?
C10 N4 C12 111.9(2) . . ?
C10 N4 C17 123.0(2) . . ?
C12 N4 C17 125.1(2) . . ?
N1 C1 Ru1 121.08(19) . . ?
N2 C1 Ru1 135.67(19) . . ?
N2 C1 N1 103.1(2) . . ?
N1 C2 C6 122.5(3) . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 C6 131.0(3) . . ?
N2 C3 C7 122.8(3) . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 C7 130.2(3) . . ?
N1 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
N1 C4 C5 114.6(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
N2 C8 C9 113.2(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 Ru1 135.71(17) . . ?
N3 C10 N4 102.9(2) . . ?
N4 C10 Ru1 121.02(17) . . ?
N3 C11 C15 122.9(2) . . ?
C12 C11 N3 106.5(2) . . ?
C12 C11 C15 130.0(3) . . ?
N4 C12 C16 123.8(3) . . ?
C11 C12 N4 106.5(2) . . ?
C11 C12 C16 129.6(3) . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
N3 C13 C14 112.7(2) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 108.9 . . ?
N4 C17 H17B 108.9 . . ?
N4 C17 C18 113.3(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 119.4(2) . . ?
C24 C19 P1 122.88(19) . . ?
C24 C19 C20 117.8(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 P1 122.58(19) . . ?
C26 C25 C30 117.8(2) . . ?
C30 C25 P1 119.51(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(2) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 P1 123.78(18) . . ?
C32 C31 C36 118.0(2) . . ?
C36 C31 P1 118.17(18) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 P2 123.0(2) . . ?
C42 C37 P2 119.0(2) . . ?
C42 C37 C38 118.0(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 121.2(3) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 P2 118.61(19) . . ?
C48 C43 P2 122.8(2) . . ?
C48 C43 C44 118.5(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(3) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.1(3) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.1(3) . . ?
C47 C48 H48 120.0 . . ?
C50 C49 P2 121.9(2) . . ?
C50 C49 C54 117.8(3) . . ?
C54 C49 P2 120.3(2) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(3) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 H54 119.6 . . ?
C58 O1 C55 106.2(4) . . ?
O1 C55 H55A 109.4 . . ?
O1 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 O1 111.0(5) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
C55 C56 C57 103.9(5) . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 C56 102.9(4) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O1 C58 C57 107.6(4) . . ?
O1 C58 H58A 110.2 . . ?
O1 C58 H58B 110.2 . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C62A O2A C59A 102.2(12) . . ?
O2A C59A H59A 110.7 . . ?
O2A C59A H59B 110.7 . . ?
H59A C59A H59B 108.8 . . ?
C60A C59A O2A 105.4(16) . . ?
C60A C59A H59A 110.7 . . ?
C60A C59A H59B 110.7 . . ?
C59A C60A H60A 110.5 . . ?
C59A C60A H60B 110.5 . . ?
H60A C60A H60B 108.7 . . ?
C61A C60A C59A 106(2) . . ?
C61A C60A H60A 110.5 . . ?
C61A C60A H60B 110.5 . . ?
C60A C61A H61A 108.9 . . ?
C60A C61A H61B 108.9 . . ?
C60A C61A C62A 114(2) . . ?
H61A C61A H61B 107.7 . . ?
C62A C61A H61A 108.9 . . ?
C62A C61A H61B 108.9 . . ?
O2A C62A H62A 110.6 . . ?
O2A C62A H62B 110.6 . . ?
C61A C62A O2A 105.9(15) . . ?
C61A C62A H62A 110.6 . . ?
C61A C62A H62B 110.6 . . ?
H62A C62A H62B 108.7 . . ?
C62 O2 C59 106.7(7) . . ?
O2 C59 H59C 111.2 . . ?
O2 C59 H59D 111.2 . . ?
O2 C59 C60 102.8(7) . . ?
H59C C59 H59D 109.1 . . ?
C60 C59 H59C 111.2 . . ?
C60 C59 H59D 111.2 . . ?
C59 C60 H60C 110.1 . . ?
C59 C60 H60D 110.1 . . ?
H60C C60 H60D 108.4 . . ?
C61 C60 C59 107.9(9) . . ?
C61 C60 H60C 110.1 . . ?
C61 C60 H60D 110.1 . . ?
C60 C61 H61C 111.7 . . ?
C60 C61 H61D 111.7 . . ?
C60 C61 C62 100.4(9) . . ?
H61C C61 H61D 109.5 . . ?
C62 C61 H61C 111.7 . . ?
C62 C61 H61D 111.7 . . ?
O2 C62 C61 107.1(8) . . ?
O2 C62 H62C 110.3 . . ?
O2 C62 H62D 110.3 . . ?
C61 C62 H62C 110.3 . . ?
C61 C62 H62D 110.3 . . ?
H62C C62 H62D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C19 C20 -55.4(2) . . . . ?
Ru1 P1 C19 C24 124.81(18) . . . . ?
Ru1 P1 C25 C26 136.5(2) . . . . ?
Ru1 P1 C25 C30 -47.0(2) . . . . ?
Ru1 P1 C31 C32 127.67(18) . . . . ?
Ru1 P1 C31 C36 -51.52(19) . . . . ?
Ru1 P2 C37 C38 128.9(2) . . . . ?
Ru1 P2 C37 C42 -48.9(2) . . . . ?
Ru1 P2 C43 C44 -72.2(2) . . . . ?
Ru1 P2 C43 C48 104.1(2) . . . . ?
Ru1 P2 C49 C50 -28.2(3) . . . . ?
Ru1 P2 C49 C54 154.97(19) . . . . ?
P1 C19 C20 C21 177.7(2) . . . . ?
P1 C19 C24 C23 -178.88(19) . . . . ?
P1 C25 C26 C27 178.0(2) . . . . ?
P1 C25 C30 C29 -176.6(2) . . . . ?
P1 C31 C32 C33 -178.68(18) . . . . ?
P1 C31 C36 C35 178.64(18) . . . . ?
P2 C37 C38 C39 -178.3(3) . . . . ?
P2 C37 C42 C41 178.6(2) . . . . ?
P2 C43 C44 C45 177.0(2) . . . . ?
P2 C43 C48 C47 -176.2(2) . . . . ?
P2 C49 C50 C51 -179.1(2) . . . . ?
P2 C49 C54 C53 179.1(2) . . . . ?
N1 C2 C3 N2 -1.3(3) . . . . ?
N1 C2 C3 C7 175.2(3) . . . . ?
N3 C11 C12 N4 -1.9(3) . . . . ?
N3 C11 C12 C16 175.4(3) . . . . ?
C1 N1 C2 C3 0.9(3) . . . . ?
C1 N1 C2 C6 -177.8(3) . . . . ?
C1 N1 C4 C5 -104.0(3) . . . . ?
C1 N2 C3 C2 1.3(3) . . . . ?
C1 N2 C3 C7 -175.5(3) . . . . ?
C1 N2 C8 C9 -107.1(3) . . . . ?
C2 N1 C1 Ru1 -176.26(18) . . . . ?
C2 N1 C1 N2 -0.1(3) . . . . ?
C2 N1 C4 C5 77.0(3) . . . . ?
C3 N2 C1 Ru1 174.6(2) . . . . ?
C3 N2 C1 N1 -0.7(3) . . . . ?
C3 N2 C8 C9 74.3(3) . . . . ?
C4 N1 C1 Ru1 4.7(3) . . . . ?
C4 N1 C1 N2 -179.1(2) . . . . ?
C4 N1 C2 C3 179.9(3) . . . . ?
C4 N1 C2 C6 1.2(4) . . . . ?
C6 C2 C3 N2 177.3(3) . . . . ?
C6 C2 C3 C7 -6.3(6) . . . . ?
C8 N2 C1 Ru1 -4.1(4) . . . . ?
C8 N2 C1 N1 -179.4(2) . . . . ?
C8 N2 C3 C2 180.0(3) . . . . ?
C8 N2 C3 C7 3.2(4) . . . . ?
C10 N3 C11 C12 2.7(3) . . . . ?
C10 N3 C11 C15 -169.3(2) . . . . ?
C10 N3 C13 C14 -111.2(3) . . . . ?
C10 N4 C12 C11 0.7(3) . . . . ?
C10 N4 C12 C16 -176.9(2) . . . . ?
C10 N4 C17 C18 -109.6(3) . . . . ?
C11 N3 C10 Ru1 170.94(19) . . . . ?
C11 N3 C10 N4 -2.2(2) . . . . ?
C11 N3 C13 C14 65.7(3) . . . . ?
C12 N4 C10 Ru1 -173.48(16) . . . . ?
C12 N4 C10 N3 0.9(2) . . . . ?
C12 N4 C17 C18 69.8(3) . . . . ?
C13 N3 C10 Ru1 -11.8(4) . . . . ?
C13 N3 C10 N4 175.0(2) . . . . ?
C13 N3 C11 C12 -174.5(2) . . . . ?
C13 N3 C11 C15 13.5(4) . . . . ?
C15 C11 C12 N4 169.3(2) . . . . ?
C15 C11 C12 C16 -13.3(5) . . . . ?
C17 N4 C10 Ru1 6.0(3) . . . . ?
C17 N4 C10 N3 -179.6(2) . . . . ?
C17 N4 C12 C11 -178.8(2) . . . . ?
C17 N4 C12 C16 3.6(4) . . . . ?
C19 P1 C25 C26 6.3(2) . . . . ?
C19 P1 C25 C30 -177.2(2) . . . . ?
C19 P1 C31 C32 -100.3(2) . . . . ?
C19 P1 C31 C36 80.53(19) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C24 C19 C20 C21 -2.4(4) . . . . ?
C25 P1 C19 C20 70.8(2) . . . . ?
C25 P1 C19 C24 -109.0(2) . . . . ?
C25 P1 C31 C32 3.2(2) . . . . ?
C25 P1 C31 C36 -176.03(18) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 C25 -1.4(4) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?
C31 P1 C19 C20 174.7(2) . . . . ?
C31 P1 C19 C24 -5.1(2) . . . . ?
C31 P1 C25 C26 -97.2(2) . . . . ?
C31 P1 C25 C30 79.3(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C36 C31 C32 C33 0.5(3) . . . . ?
C37 P2 C43 C44 157.1(2) . . . . ?
C37 P2 C43 C48 -26.7(3) . . . . ?
C37 P2 C49 C50 101.2(2) . . . . ?
C37 P2 C49 C54 -75.6(2) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 0.7(4) . . . . ?
C38 C39 C40 C41 0.8(6) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
C43 P2 C37 C38 -101.7(2) . . . . ?
C43 P2 C37 C42 80.6(2) . . . . ?
C43 P2 C49 C50 -154.4(2) . . . . ?
C43 P2 C49 C54 28.7(2) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C44 C43 C48 C47 0.1(4) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C43 -0.3(5) . . . . ?
C48 C43 C44 C45 0.6(4) . . . . ?
C49 P2 C37 C38 1.2(3) . . . . ?
C49 P2 C37 C42 -176.5(2) . . . . ?
C49 P2 C43 C44 53.6(2) . . . . ?
C49 P2 C43 C48 -130.1(2) . . . . ?
C49 C50 C51 C52 0.4(5) . . . . ?
C50 C49 C54 C53 2.1(4) . . . . ?
C50 C51 C52 C53 1.5(5) . . . . ?
C51 C52 C53 C54 -1.5(5) . . . . ?
C52 C53 C54 C49 -0.3(5) . . . . ?
C54 C49 C50 C51 -2.1(4) . . . . ?
O1 C55 C56 C57 28.8(9) . . . . ?
C55 O1 C58 C57 17.0(8) . . . . ?
C55 C56 C57 C58 -16.5(7) . . . . ?
C56 C57 C58 O1 -0.4(7) . . . . ?
C58 O1 C55 C56 -29.9(9) . . . . ?
O2A C59A C60A C61A -25(3) . . . . ?
C59A O2A C62A C61A -14(2) . . . . ?
C59A C60A C61A C62A 17(4) . . . . ?
C60A C61A C62A O2A -1(3) . . . . ?
C62A O2A C59A C60A 24(2) . . . . ?
O2 C59 C60 C61 25.1(13) . . . . ?
C59 O2 C62 C61 38.1(11) . . . . ?
C59 C60 C61 C62 -3.3(14) . . . . ?
C60 C61 C62 O2 -20.0(13) . . . . ?
C62 O2 C59 C60 -38.6(10) . . . . ?

#===end
