# 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_[1b]
_database_code_depnum_ccdc_archive 'CCDC 1040309'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H39 F3 P2 Ru'
_chemical_formula_sum            'C50 H39 F3 P2 Ru'
_chemical_formula_weight         859.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H39 F3 P2 Ru'
_chemical_oxdiff_usercomment     'Lucy CF3 acetylide'
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'
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                   16.8756(3)
_cell_length_b                   15.1925(2)
_cell_length_c                   17.3468(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.921(3)
_cell_angle_gamma                90
_cell_volume                     3965.46(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8679
_cell_measurement_temperature    110.00(14)
_cell_measurement_theta_max      30.1050
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3086
_exptl_crystal_size_mid          0.1372
_exptl_crystal_size_min          0.1372
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22877
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         30.241
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0466337000
_diffrn_orient_matrix_UB_12      -0.0066916000
_diffrn_orient_matrix_UB_13      -0.0194733000
_diffrn_orient_matrix_UB_21      0.0014450000
_diffrn_orient_matrix_UB_22      -0.0175859000
_diffrn_orient_matrix_UB_23      -0.0372007000
_diffrn_orient_matrix_UB_31      0.0066991000
_diffrn_orient_matrix_UB_32      -0.0427346000
_diffrn_orient_matrix_UB_33      0.0184127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71071
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8747
_reflns_number_total             10476
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+2.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          
;
 Disordered CF3 group has been modelled in two positions, with refined 
 occupancy of 0.860:0.140 (8). The carbon-fluorine bond distances were 
 restrained to 1.32 A, and the fluorine-fluorine bond distances to 2.12 A.
;
_olex2_refinement_description    
;
1. Restrained distances
 C14-F1 = C14-F2 = C14-F3
 1.32 with sigma of 0.005
 C14-F1A = C14-F2A = C14-F3A
 1.32 with sigma of 0.005
 F1-F2 = F2-F3 = F3-F1
 2.12 with sigma of 0.01
 F1A-F2A = F2A-F3A = F3A-F1A
 2.12 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(F2A) = Uanis(F2)
Uanis(F3A) = Uanis(F3)
Uanis(F1) = Uanis(F1A)
3. Others
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F2)=FVAR(1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.29010(2) 0.19972(2) 0.46356(2) 0.01109(4) Uani 1 1 d . . . . .
P1 P 0.27210(3) 0.32320(3) 0.38151(3) 0.01186(9) Uani 1 1 d . . . . .
P2 P 0.26845(3) 0.09416(3) 0.36182(3) 0.01246(9) Uani 1 1 d . . . . .
F1 F -0.33115(15) 0.29783(16) 0.2659(3) 0.0734(11) Uani 0.860(8) 1 d D . P A 1
F2A F -0.3280(11) 0.1408(7) 0.2849(11) 0.0625(9) Uani 0.140(8) 1 d D . P A 2
F3 F -0.33927(13) 0.1874(3) 0.18721(11) 0.0473(8) Uani 0.860(8) 1 d D . P A 1
C37 C 0.40379(14) 0.01133(14) 0.22808(14) 0.0258(5) Uani 1 1 d . . . . .
H37 H 0.3905 -0.0210 0.1768 0.031 Uiso 1 1 calc R . . . .
C36 C 0.48889(14) 0.04277(14) 0.27750(14) 0.0238(4) Uani 1 1 d . . . . .
H36 H 0.5340 0.0322 0.2602 0.029 Uiso 1 1 calc R . . . .
C9 C -0.06705(13) 0.12628(14) 0.35355(13) 0.0224(4) Uani 1 1 d . . . . .
H9 H -0.0396 0.0701 0.3622 0.027 Uiso 1 1 calc R . . . .
C30 C 0.55185(13) 0.35465(13) 0.40102(14) 0.0230(4) Uani 1 1 d . . . . .
H30 H 0.6111 0.3563 0.4083 0.028 Uiso 1 1 calc R . . . .
C8 C -0.01430(13) 0.20226(13) 0.37480(12) 0.0176(4) Uani 1 1 d . . . . .
C23 C 0.02942(13) 0.34083(14) 0.17018(13) 0.0232(4) Uani 1 1 d . . . . .
H23 H -0.0301 0.3286 0.1588 0.028 Uiso 1 1 calc R . . . .
C31 C 0.48615(13) 0.31356(13) 0.32958(14) 0.0218(4) Uani 1 1 d . . . . .
H31 H 0.4998 0.2889 0.2867 0.026 Uiso 1 1 calc R . . . .
C10 C -0.15827(14) 0.13167(15) 0.32030(14) 0.0249(4) Uani 1 1 d . . . . .
H10 H -0.1928 0.0794 0.3065 0.030 Uiso 1 1 calc R . . . .
C18 C 0.20464(12) 0.57841(13) 0.48657(13) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.1908 0.6307 0.5080 0.023 Uiso 1 1 calc R . . . .
C13 C -0.05764(14) 0.28400(14) 0.36139(15) 0.0261(5) Uani 1 1 d . . . . .
H13 H -0.0235 0.3366 0.3760 0.031 Uiso 1 1 calc R . . . .
C44 C 0.09298(13) 0.04755(14) 0.23965(13) 0.0239(4) Uani 1 1 d . . . . .
H44 H 0.0906 0.0124 0.2838 0.029 Uiso 1 1 calc R . . . .
C24 C 0.04697(14) 0.37724(14) 0.10599(13) 0.0244(4) Uani 1 1 d . . . . .
H24 H -0.0001 0.3883 0.0501 0.029 Uiso 1 1 calc R . . . .
C39 C 0.16959(12) 0.09564(12) 0.25654(11) 0.0145(3) Uani 1 1 d . . . . .
C26 C 0.20309(13) 0.38092(12) 0.20575(12) 0.0174(4) Uani 1 1 d . . . . .
H26 H 0.2621 0.3964 0.2179 0.021 Uiso 1 1 calc R . . . .
C43 C 0.02006(14) 0.05094(17) 0.15817(15) 0.0315(5) Uani 1 1 d . . . . .
H43 H -0.0319 0.0180 0.1470 0.038 Uiso 1 1 calc R . . . .
C21 C 0.18633(12) 0.34170(12) 0.26983(11) 0.0145(4) Uani 1 1 d . . . . .
C41 C 0.09764(13) 0.15116(13) 0.10947(13) 0.0200(4) Uani 1 1 d . . . . .
H41 H 0.0992 0.1871 0.0654 0.024 Uiso 1 1 calc R . . . .
C19 C 0.23360(13) 0.58315(13) 0.42326(13) 0.0205(4) Uani 1 1 d . . . . .
H19 H 0.2382 0.6387 0.4004 0.025 Uiso 1 1 calc R . . . .
C42 C 0.02276(14) 0.10208(16) 0.09322(14) 0.0274(5) Uani 1 1 d . . . . .
H42 H -0.0269 0.1034 0.0375 0.033 Uiso 1 1 calc R . . . .
C46 C 0.20579(13) -0.02438(13) 0.44483(13) 0.0188(4) Uani 1 1 d . . . . .
H46 H 0.1701 0.0237 0.4455 0.023 Uiso 1 1 calc R . . . .
C17 C 0.19605(12) 0.49727(13) 0.51828(12) 0.0185(4) Uani 1 1 d . . . . .
H17 H 0.1751 0.4939 0.5606 0.022 Uiso 1 1 calc R . . . .
C33 C 0.35554(12) 0.07500(12) 0.32757(12) 0.0145(3) Uani 1 1 d . . . . .
C35 C 0.50822(13) 0.08967(14) 0.35228(14) 0.0223(4) Uani 1 1 d . . . . .
H35 H 0.5668 0.1107 0.3868 0.027 Uiso 1 1 calc R . . . .
C40 C 0.17049(13) 0.14762(12) 0.19057(12) 0.0168(4) Uani 1 1 d . . . . .
H40 H 0.2220 0.1812 0.2014 0.020 Uiso 1 1 calc R . . . .
C29 C 0.53110(13) 0.39350(13) 0.46205(14) 0.0242(4) Uani 1 1 d . . . . .
H29 H 0.5762 0.4219 0.5110 0.029 Uiso 1 1 calc R . . . .
C34 C 0.44165(12) 0.10611(13) 0.37711(12) 0.0180(4) Uani 1 1 d . . . . .
H34 H 0.4552 0.1388 0.4282 0.022 Uiso 1 1 calc R . . . .
C4 C 0.38003(13) 0.26899(13) 0.58705(12) 0.0195(4) Uani 1 1 d . . . . .
H4 H 0.3836 0.3313 0.5922 0.023 Uiso 1 1 calc R . . . .
C6 C 0.15821(13) 0.19760(12) 0.42628(12) 0.0154(4) Uani 1 1 d . . . . .
C48 C 0.25419(15) -0.17393(13) 0.48274(14) 0.0259(5) Uani 1 1 d . . . . .
H48 H 0.2520 -0.2278 0.5095 0.031 Uiso 1 1 calc R . . . .
C32 C 0.40028(13) 0.30821(12) 0.32046(12) 0.0173(4) Uani 1 1 d . . . . .
H32 H 0.3560 0.2777 0.2725 0.021 Uiso 1 1 calc R . . . .
C38 C 0.33774(14) 0.02668(13) 0.25299(13) 0.0223(4) Uani 1 1 d . . . . .
H38 H 0.2797 0.0041 0.2189 0.027 Uiso 1 1 calc R . . . .
C28 C 0.44479(13) 0.39090(13) 0.45179(13) 0.0196(4) Uani 1 1 d . . . . .
H28 H 0.4308 0.4189 0.4930 0.024 Uiso 1 1 calc R . . . .
C22 C 0.09868(13) 0.32231(13) 0.25080(13) 0.0194(4) Uani 1 1 d . . . . .
H22 H 0.0862 0.2960 0.2938 0.023 Uiso 1 1 calc R . . . .
C20 C 0.25577(12) 0.50699(12) 0.39359(12) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.2757 0.5107 0.3505 0.021 Uiso 1 1 calc R . . . .
C45 C 0.26197(12) -0.01476(12) 0.40553(12) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.31988(13) 0.21480(13) 0.60122(12) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.2759 0.2344 0.6172 0.023 Uiso 1 1 calc R . . . .
C27 C 0.37830(12) 0.34742(12) 0.38131(12) 0.0143(3) Uani 1 1 d . . . . .
C11 C -0.19983(14) 0.21314(15) 0.30693(14) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.08028(13) 0.19723(13) 0.40746(13) 0.0184(4) Uani 1 1 d . . . . .
C50 C 0.31350(14) -0.08630(13) 0.40545(13) 0.0207(4) Uani 1 1 d . . . . .
H50 H 0.3518 -0.0810 0.3790 0.025 Uiso 1 1 calc R . . . .
C15 C 0.24914(12) 0.42458(12) 0.42634(12) 0.0140(3) Uani 1 1 d . . . . .
C12 C -0.14935(15) 0.28926(15) 0.32728(16) 0.0292(5) Uani 1 1 d . . . . .
H12 H -0.1775 0.3451 0.3179 0.035 Uiso 1 1 calc R . . . .
C14 C -0.29932(14) 0.21656(15) 0.26901(14) 0.0318(5) Uani 1 1 d D . . . .
C25 C 0.13371(14) 0.39727(14) 0.12433(13) 0.0218(4) Uani 1 1 d . . . . .
H25 H 0.1459 0.4225 0.0808 0.026 Uiso 1 1 calc R . . . .
C47 C 0.20223(14) -0.10388(14) 0.48276(13) 0.0229(4) Uani 1 1 d . . . . .
H47 H 0.1637 -0.1100 0.5089 0.027 Uiso 1 1 calc R . . . .
C5 C 0.43435(12) 0.21450(13) 0.56369(12) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.4804 0.2337 0.5505 0.022 Uiso 1 1 calc R . . . .
C1 C 0.40696(13) 0.12605(13) 0.56365(12) 0.0179(4) Uani 1 1 d . . . . .
H1 H 0.4316 0.0757 0.5501 0.021 Uiso 1 1 calc R . . . .
C49 C 0.30946(15) -0.16569(14) 0.44386(15) 0.0268(5) Uani 1 1 d . . . . .
H49 H 0.3447 -0.2142 0.4433 0.032 Uiso 1 1 calc R . . . .
C16 C 0.21800(12) 0.42045(13) 0.48830(12) 0.0167(4) Uani 1 1 d . . . . .
H16 H 0.2117 0.3650 0.5102 0.020 Uiso 1 1 calc R . . . .
C2 C 0.33662(13) 0.12558(13) 0.58734(12) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.3063 0.0752 0.5929 0.022 Uiso 1 1 calc R . . . .
F1A F -0.3213(10) 0.2762(10) 0.3109(11) 0.0734(11) Uani 0.140(8) 1 d D . P A 2
F2 F -0.33090(15) 0.1667(2) 0.31128(19) 0.0625(9) Uani 0.860(8) 1 d D . P A 1
F3A F -0.3426(9) 0.2322(13) 0.1865(4) 0.0473(8) Uani 0.140(8) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2904(5) . ?
Ru1 P2 2.2884(5) . ?
Ru1 C4 2.2485(18) . ?
Ru1 C6 2.0174(19) . ?
Ru1 C3 2.2182(18) . ?
Ru1 C5 2.2725(19) . ?
Ru1 C1 2.2484(18) . ?
Ru1 C2 2.2291(18) . ?
P1 C21 1.8407(19) . ?
P1 C27 1.8310(18) . ?
P1 C15 1.8439(18) . ?
P2 C39 1.8331(19) . ?
P2 C33 1.8407(18) . ?
P2 C45 1.8440(19) . ?
F1 C14 1.338(3) . ?
F2A C14 1.324(5) . ?
F3 C14 1.341(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(3) . ?
C37 C38 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.401(3) . ?
C9 C10 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C30 C29 1.388(3) . ?
C8 C13 1.406(3) . ?
C8 C7 1.434(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C22 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C18 C17 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C39 1.396(3) . ?
C44 C43 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C39 C40 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C21 1.398(3) . ?
C26 C25 1.389(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(3) . ?
C21 C22 1.393(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C41 C40 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.404(3) . ?
C46 C47 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.394(3) . ?
C33 C34 1.394(3) . ?
C33 C38 1.397(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.396(3) . ?
C40 H40 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.386(3) . ?
C34 H34 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.412(3) . ?
C4 C5 1.424(3) . ?
C6 C7 1.203(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(3) . ?
C48 C49 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C27 1.400(3) . ?
C38 H38 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.396(3) . ?
C22 H22 0.9500 . ?
C20 H20 0.9500 . ?
C20 C15 1.400(3) . ?
C45 C50 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.427(3) . ?
C11 C12 1.384(3) . ?
C11 C14 1.501(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.394(3) . ?
C15 C16 1.395(3) . ?
C12 H12 0.9500 . ?
C14 F1A 1.316(5) . ?
C14 F2 1.322(3) . ?
C14 F3A 1.301(5) . ?
C25 H25 0.9500 . ?
C47 H47 0.9500 . ?
C5 H5 0.9500 . ?
C5 C1 1.421(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.421(3) . ?
C49 H49 0.9500 . ?
C16 H16 0.9500 . ?
C2 H2 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
P2 Ru1 P1 99.484(17) . . ?
C4 Ru1 P1 92.93(5) . . ?
C4 Ru1 P2 150.00(5) . . ?
C4 Ru1 C5 36.70(7) . . ?
C4 Ru1 C1 61.29(7) . . ?
C6 Ru1 P1 89.84(5) . . ?
C6 Ru1 P2 88.50(5) . . ?
C6 Ru1 C4 118.93(7) . . ?
C6 Ru1 C3 91.50(7) . . ?
C6 Ru1 C5 153.02(7) . . ?
C6 Ru1 C1 133.97(7) . . ?
C6 Ru1 C2 99.03(7) . . ?
C3 Ru1 P1 119.08(5) . . ?
C3 Ru1 P2 141.43(5) . . ?
C3 Ru1 C4 36.86(7) . . ?
C3 Ru1 C5 61.63(7) . . ?
C3 Ru1 C1 61.84(7) . . ?
C3 Ru1 C2 37.43(7) . . ?
C5 Ru1 P1 100.88(5) . . ?
C5 Ru1 P2 113.61(5) . . ?
C1 Ru1 P1 135.29(5) . . ?
C1 Ru1 P2 91.41(5) . . ?
C1 Ru1 C5 36.63(7) . . ?
C2 Ru1 P1 154.45(5) . . ?
C2 Ru1 P2 104.62(5) . . ?
C2 Ru1 C4 61.80(7) . . ?
C2 Ru1 C5 61.67(7) . . ?
C2 Ru1 C1 37.01(7) . . ?
C21 P1 Ru1 126.79(6) . . ?
C21 P1 C15 95.80(8) . . ?
C27 P1 Ru1 108.14(6) . . ?
C27 P1 C21 105.74(8) . . ?
C27 P1 C15 103.04(8) . . ?
C15 P1 Ru1 114.59(6) . . ?
C39 P2 Ru1 121.01(6) . . ?
C39 P2 C33 100.37(8) . . ?
C39 P2 C45 102.95(8) . . ?
C33 P2 Ru1 119.19(6) . . ?
C33 P2 C45 101.28(8) . . ?
C45 P2 Ru1 109.28(6) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.33(19) . . ?
C38 C37 H37 119.8 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.81(18) . . ?
C35 C36 H36 120.1 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.10(19) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.92(18) . . ?
C29 C30 H30 120.0 . . ?
C9 C8 C13 117.59(18) . . ?
C9 C8 C7 121.40(18) . . ?
C13 C8 C7 121.00(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.06(19) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.08(19) . . ?
C32 C31 H31 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.81(17) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C39 120.17(19) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.35(18) . . ?
C25 C24 H24 120.3 . . ?
C44 C39 P2 122.78(14) . . ?
C44 C39 C40 118.48(17) . . ?
C40 C39 P2 118.73(14) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.24(18) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C26 C21 P1 123.78(14) . . ?
C22 C21 P1 117.50(14) . . ?
C22 C21 C26 118.48(17) . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.62(19) . . ?
C40 C41 H41 120.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.04(18) . . ?
C20 C19 H19 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.02(19) . . ?
C41 C42 H42 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.25(18) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.27(17) . . ?
C16 C17 H17 119.9 . . ?
C34 C33 P2 120.62(14) . . ?
C34 C33 C38 118.43(17) . . ?
C38 C33 P2 120.92(14) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.04(19) . . ?
C34 C35 H35 120.0 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.28(18) . . ?
C41 C40 H40 119.4 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.22(19) . . ?
C28 C29 H29 119.9 . . ?
C33 C34 C35 120.61(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
Ru1 C4 H4 122.9 . . ?
C3 C4 Ru1 70.41(11) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.46(18) . . ?
C5 C4 Ru1 72.57(11) . . ?
C5 C4 H4 125.8 . . ?
C7 C6 Ru1 177.31(17) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.98(19) . . ?
C49 C48 H48 120.0 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C27 120.58(19) . . ?
C27 C32 H32 119.7 . . ?
C37 C38 C33 120.76(19) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.49(19) . . ?
C27 C28 H28 119.8 . . ?
C23 C22 C21 121.06(18) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.78(17) . . ?
C15 C20 H20 119.6 . . ?
C46 C45 P2 118.16(14) . . ?
C50 C45 P2 123.14(14) . . ?
C50 C45 C46 118.61(17) . . ?
Ru1 C3 H3 121.4 . . ?
C4 C3 Ru1 72.74(11) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 C2 108.16(17) . . ?
C2 C3 Ru1 71.70(10) . . ?
C2 C3 H3 125.9 . . ?
C32 C27 P1 120.62(14) . . ?
C28 C27 P1 119.53(14) . . ?
C28 C27 C32 118.64(17) . . ?
C10 C11 C14 118.93(19) . . ?
C12 C11 C10 119.73(19) . . ?
C12 C11 C14 121.3(2) . . ?
C6 C7 C8 172.6(2) . . ?
C45 C50 H50 119.7 . . ?
C45 C50 C49 120.59(19) . . ?
C49 C50 H50 119.7 . . ?
C20 C15 P1 120.35(14) . . ?
C16 C15 P1 120.78(14) . . ?
C16 C15 C20 118.67(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
F1 C14 F3 105.2(2) . . ?
F1 C14 C11 113.5(2) . . ?
F2A C14 C11 108.7(7) . . ?
F3 C14 C11 112.27(19) . . ?
F1A C14 F2A 105.2(6) . . ?
F1A C14 C11 108.7(7) . . ?
F2 C14 F1 107.2(2) . . ?
F2 C14 F3 105.2(2) . . ?
F2 C14 C11 112.9(2) . . ?
F3A C14 F2A 108.1(7) . . ?
F3A C14 C11 116.6(7) . . ?
F3A C14 F1A 108.9(7) . . ?
C24 C25 C26 120.76(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.46(19) . . ?
C48 C47 H47 119.8 . . ?
Ru1 C5 H5 123.8 . . ?
C4 C5 Ru1 70.73(10) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 Ru1 70.76(11) . . ?
C1 C5 C4 107.39(17) . . ?
C1 C5 H5 126.3 . . ?
Ru1 C1 H1 122.6 . . ?
C5 C1 Ru1 72.60(11) . . ?
C5 C1 H1 125.7 . . ?
C5 C1 C2 108.59(17) . . ?
C2 C1 Ru1 70.76(10) . . ?
C2 C1 H1 125.7 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C17 C16 C15 120.40(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Ru1 C2 H2 122.3 . . ?
C3 C2 Ru1 70.87(11) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 Ru1 72.23(10) . . ?
C1 C2 C3 107.40(17) . . ?
C1 C2 H2 126.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C21 C26 -137.70(14) . . . . ?
Ru1 P1 C21 C22 48.08(18) . . . . ?
Ru1 P1 C27 C32 86.88(15) . . . . ?
Ru1 P1 C27 C28 -80.40(15) . . . . ?
Ru1 P1 C15 C20 166.13(13) . . . . ?
Ru1 P1 C15 C16 -19.10(17) . . . . ?
Ru1 P2 C39 C44 -94.71(17) . . . . ?
Ru1 P2 C39 C40 84.72(15) . . . . ?
Ru1 P2 C33 C34 16.76(18) . . . . ?
Ru1 P2 C33 C38 -165.28(14) . . . . ?
Ru1 P2 C45 C46 48.59(16) . . . . ?
Ru1 P2 C45 C50 -127.91(15) . . . . ?
Ru1 C4 C3 C2 63.39(13) . . . . ?
Ru1 C4 C5 C1 -61.63(13) . . . . ?
Ru1 C3 C2 C1 63.44(13) . . . . ?
Ru1 C5 C1 C2 -61.98(13) . . . . ?
Ru1 C1 C2 C3 -62.54(13) . . . . ?
P1 C21 C22 C23 174.89(16) . . . . ?
P1 C15 C16 C17 -176.38(14) . . . . ?
P2 C39 C40 C41 179.84(15) . . . . ?
P2 C33 C34 C35 178.37(15) . . . . ?
P2 C33 C38 C37 -179.07(16) . . . . ?
P2 C45 C50 C49 176.31(16) . . . . ?
C37 C36 C35 C34 -0.8(3) . . . . ?
C36 C37 C38 C33 0.8(3) . . . . ?
C36 C35 C34 C33 0.6(3) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 C14 178.79(19) . . . . ?
C30 C31 C32 C27 2.7(3) . . . . ?
C30 C29 C28 C27 1.6(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C13 C12 C11 0.9(4) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C31 C30 C29 C28 0.3(3) . . . . ?
C31 C32 C27 P1 -168.23(15) . . . . ?
C31 C32 C27 C28 -0.8(3) . . . . ?
C10 C9 C8 C13 0.3(3) . . . . ?
C10 C9 C8 C7 -178.53(19) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C14 F1 174.7(3) . . . . ?
C10 C11 C14 F2A 23.7(9) . . . . ?
C10 C11 C14 F3 -66.2(3) . . . . ?
C10 C11 C14 F1A 137.7(10) . . . . ?
C10 C11 C14 F2 52.5(3) . . . . ?
C10 C11 C14 F3A -98.8(10) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C44 C39 C40 C41 -0.7(3) . . . . ?
C44 C43 C42 C41 -1.0(4) . . . . ?
C24 C23 C22 C21 1.7(3) . . . . ?
C39 P2 C33 C34 151.36(16) . . . . ?
C39 P2 C33 C38 -30.68(18) . . . . ?
C39 P2 C45 C46 -81.24(16) . . . . ?
C39 P2 C45 C50 102.26(17) . . . . ?
C39 C44 C43 C42 -0.1(4) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C43 C44 C39 P2 -179.66(17) . . . . ?
C43 C44 C39 C40 0.9(3) . . . . ?
C21 P1 C27 C32 -51.46(17) . . . . ?
C21 P1 C27 C28 141.26(15) . . . . ?
C21 P1 C15 C20 -58.76(16) . . . . ?
C21 P1 C15 C16 116.02(16) . . . . ?
C21 C26 C25 C24 1.7(3) . . . . ?
C19 C18 C17 C16 1.3(3) . . . . ?
C19 C20 C15 P1 176.16(15) . . . . ?
C19 C20 C15 C16 1.3(3) . . . . ?
C42 C41 C40 C39 -0.3(3) . . . . ?
C46 C45 C50 C49 -0.2(3) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C33 P2 C39 C44 131.78(17) . . . . ?
C33 P2 C39 C40 -48.79(16) . . . . ?
C33 P2 C45 C46 175.22(15) . . . . ?
C33 P2 C45 C50 -1.28(18) . . . . ?
C40 C41 C42 C43 1.2(3) . . . . ?
C29 C30 C31 C32 -2.4(3) . . . . ?
C29 C28 C27 P1 166.21(15) . . . . ?
C29 C28 C27 C32 -1.3(3) . . . . ?
C34 C33 C38 C37 -1.1(3) . . . . ?
C4 C3 C2 Ru1 -64.06(13) . . . . ?
C4 C3 C2 C1 -0.6(2) . . . . ?
C4 C5 C1 Ru1 61.61(13) . . . . ?
C4 C5 C1 C2 -0.4(2) . . . . ?
C38 C37 C36 C35 0.1(3) . . . . ?
C38 C33 C34 C35 0.4(3) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C20 C15 C16 C17 -1.5(3) . . . . ?
C45 P2 C39 C44 27.54(18) . . . . ?
C45 P2 C39 C40 -153.03(15) . . . . ?
C45 P2 C33 C34 -103.05(16) . . . . ?
C45 P2 C33 C38 74.91(17) . . . . ?
C45 C46 C47 C48 0.4(3) . . . . ?
C45 C50 C49 C48 -0.2(3) . . . . ?
C3 C4 C5 Ru1 61.61(13) . . . . ?
C3 C4 C5 C1 0.0(2) . . . . ?
C27 P1 C21 C26 -9.78(18) . . . . ?
C27 P1 C21 C22 176.01(15) . . . . ?
C27 P1 C15 C20 48.91(16) . . . . ?
C27 P1 C15 C16 -136.32(15) . . . . ?
C7 C8 C13 C12 178.0(2) . . . . ?
C15 P1 C21 C26 95.55(17) . . . . ?
C15 P1 C21 C22 -78.67(16) . . . . ?
C15 P1 C27 C32 -151.42(15) . . . . ?
C15 P1 C27 C28 41.30(17) . . . . ?
C12 C11 C14 F1 -6.4(4) . . . . ?
C12 C11 C14 F2A -157.4(9) . . . . ?
C12 C11 C14 F3 112.7(3) . . . . ?
C12 C11 C14 F1A -43.4(10) . . . . ?
C12 C11 C14 F2 -128.6(3) . . . . ?
C12 C11 C14 F3A 80.2(10) . . . . ?
C14 C11 C12 C13 -179.3(2) . . . . ?
C25 C26 C21 P1 -176.19(15) . . . . ?
C25 C26 C21 C22 -2.0(3) . . . . ?
C47 C46 C45 P2 -176.60(15) . . . . ?
C47 C46 C45 C50 0.1(3) . . . . ?
C47 C48 C49 C50 0.7(3) . . . . ?
C5 C4 C3 Ru1 -62.99(13) . . . . ?
C5 C4 C3 C2 0.4(2) . . . . ?
C5 C1 C2 Ru1 63.16(13) . . . . ?
C5 C1 C2 C3 0.6(2) . . . . ?
C49 C48 C47 C46 -0.8(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 0 0 0.0281 1.9994 0.0002 0.0004 -0.0933 0.0029 0.0134
1 -3 -2 0.0659 1.0001 -3.0059 -1.9996 0.0124 0.1287 0.0983
1 -2 -1 0.0629 1.0002 -2.0032 -0.9996 -0.0138 0.0739 0.0739
1 -1 -2 0.1111 0.9990 -1.0047 -1.9998 -0.0009 0.0935 0.0128
1 1 -2 0.1727 0.9978 0.9965 -2.0001 -0.0143 0.0583 -0.0727
-1 0 2 0.0944 -0.9984 0.0041 1.9999 0.0076 -0.0759 0.0300
-1 2 1 0.0558 -1.0002 2.0032 0.9996 0.0138 -0.0739 -0.0739
-2 0 0 0.0281 -1.9994 -0.0002 -0.0004 0.0933 -0.0029 -0.0134
0 1 -1 0.1514 -0.0013 0.9985 -1.0002 0.0129 0.0196 -0.0611
####################################################################### 
# 
# 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_[3a]PF6_Green_Form
_database_code_depnum_ccdc_archive 'CCDC 1040310'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H40 F P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C50 H42 Cl2 F7 P3 Ru'
_chemical_formula_weight         1040.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H42 F7 P3 Ru1 Cl2'
_chemical_oxdiff_usercomment     LucyM-192
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3578(2)
_cell_length_b                   14.44250(18)
_cell_length_c                   36.1516(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9062.86(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33222
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      30.3420
_cell_measurement_theta_min      3.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.3612
_exptl_crystal_size_mid          0.0695
_exptl_crystal_size_min          0.0598
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            85888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         30.422
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0204191000
_diffrn_orient_matrix_UB_12      0.0197587000
_diffrn_orient_matrix_UB_13      0.0150575000
_diffrn_orient_matrix_UB_21      -0.0146381000
_diffrn_orient_matrix_UB_22      0.0443345000
_diffrn_orient_matrix_UB_23      -0.0047042000
_diffrn_orient_matrix_UB_31      -0.0322174000
_diffrn_orient_matrix_UB_32      -0.0075731000
_diffrn_orient_matrix_UB_33      0.0116632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11447
_reflns_number_total             12862
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12862
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+6.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          
;
 DCM has disordered chloride atom, which has been modelled in two positions
 with a refined occupancy ratio of 0.77:0.23(3).
;
_olex2_refinement_description    
;
1. Restrained distances
 C50-Cl2
 1.745 with sigma of 0.02
2. Others
 Sof(H50C)=Sof(H50D)=Sof(Cl2A)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(Cl2)=FVAR(1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.32795(8) 0.14983(10) 0.37715(4) 0.0192(3) Uani 1 1 d . . . . .
H1 H 0.3029 0.1608 0.3542 0.023 Uiso 1 1 calc R . . . .
C2 C 0.31960(8) 0.20383(10) 0.40931(4) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.2878 0.2569 0.4121 0.023 Uiso 1 1 calc R . . . .
C3 C 0.36785(8) 0.16396(11) 0.43699(4) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.3747 0.1870 0.4614 0.023 Uiso 1 1 calc R . . . .
C4 C 0.40381(8) 0.08432(10) 0.42209(4) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.4377 0.0437 0.4348 0.024 Uiso 1 1 calc R . . . .
C5 C 0.38008(9) 0.07618(10) 0.38468(4) 0.0204(3) Uani 1 1 d . . . . .
H5 H 0.3961 0.0298 0.3677 0.024 Uiso 1 1 calc R . . . .
C6 C 0.54609(8) 0.16755(10) 0.38666(4) 0.0142(2) Uani 1 1 d . . . . .
C7 C 0.61363(8) 0.12829(11) 0.38125(4) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.62529(8) 0.06151(10) 0.35109(4) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.58525(9) -0.02193(11) 0.35103(5) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.5564 -0.0398 0.3722 0.029 Uiso 1 1 calc R . . . .
C10 C 0.58725(9) -0.07903(12) 0.32023(5) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.5601 -0.1361 0.3203 0.035 Uiso 1 1 calc R . . . .
C11 C 0.62879(9) -0.05264(13) 0.28953(5) 0.0295(4) Uani 1 1 d . . . . .
H11 H 0.6286 -0.0905 0.2681 0.035 Uiso 1 1 calc R . . . .
C12 C 0.67081(10) 0.02878(13) 0.28979(5) 0.0295(4) Uani 1 1 d . . . . .
H12 H 0.7008 0.0453 0.2688 0.035 Uiso 1 1 calc R . . . .
C13 C 0.66944(9) 0.08615(11) 0.32038(4) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.6984 0.1420 0.3205 0.027 Uiso 1 1 calc R . . . .
C14 C 0.41606(8) 0.19210(10) 0.29774(4) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.36290(9) 0.21897(10) 0.27107(4) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.3411 0.2792 0.2719 0.026 Uiso 1 1 calc R . . . .
C16 C 0.34155(10) 0.15784(12) 0.24310(5) 0.0296(4) Uani 1 1 d . . . . .
H16 H 0.3056 0.1768 0.2248 0.035 Uiso 1 1 calc R . . . .
C17 C 0.37252(10) 0.06934(11) 0.24179(4) 0.0267(3) Uani 1 1 d . . . . .
H17 H 0.3582 0.0280 0.2225 0.032 Uiso 1 1 calc R . . . .
C18 C 0.42432(9) 0.04150(11) 0.26863(4) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.4451 -0.0193 0.2680 0.028 Uiso 1 1 calc R . . . .
C19 C 0.44595(9) 0.10243(10) 0.29638(4) 0.0195(3) Uani 1 1 d . . . . .
H19 H 0.4816 0.0829 0.3147 0.023 Uiso 1 1 calc R . . . .
C20 C 0.55080(8) 0.29320(10) 0.31078(4) 0.0148(3) Uani 1 1 d . . . . .
C21 C 0.56195(9) 0.28048(11) 0.27281(4) 0.0204(3) Uani 1 1 d . . . . .
H21 H 0.5211 0.2576 0.2579 0.024 Uiso 1 1 calc R . . . .
C22 C 0.63244(9) 0.30114(11) 0.25682(4) 0.0238(3) Uani 1 1 d . . . . .
H22 H 0.6398 0.2920 0.2310 0.029 Uiso 1 1 calc R . . . .
C23 C 0.69207(9) 0.33493(11) 0.27822(4) 0.0223(3) Uani 1 1 d . . . . .
H23 H 0.7401 0.3495 0.2671 0.027 Uiso 1 1 calc R . . . .
C24 C 0.68198(9) 0.34766(11) 0.31583(4) 0.0216(3) Uani 1 1 d . . . . .
H24 H 0.7230 0.3709 0.3305 0.026 Uiso 1 1 calc R . . . .
C25 C 0.61165(8) 0.32641(10) 0.33204(4) 0.0177(3) Uani 1 1 d . . . . .
H25 H 0.6050 0.3346 0.3579 0.021 Uiso 1 1 calc R . . . .
C26 C 0.40510(8) 0.37998(10) 0.32329(4) 0.0151(3) Uani 1 1 d . . . . .
C27 C 0.32534(8) 0.38205(11) 0.32865(4) 0.0198(3) Uani 1 1 d . . . . .
H27 H 0.2995 0.3284 0.3374 0.024 Uiso 1 1 calc R . . . .
C28 C 0.28373(9) 0.46210(11) 0.32123(4) 0.0233(3) Uani 1 1 d . . . . .
H28 H 0.2293 0.4625 0.3242 0.028 Uiso 1 1 calc R . . . .
C29 C 0.32144(10) 0.54107(11) 0.30958(4) 0.0255(3) Uani 1 1 d . . . . .
H29 H 0.2931 0.5960 0.3048 0.031 Uiso 1 1 calc R . . . .
C30 C 0.40062(10) 0.54022(11) 0.30485(5) 0.0266(3) Uani 1 1 d . . . . .
H30 H 0.4265 0.5949 0.2971 0.032 Uiso 1 1 calc R . . . .
C31 C 0.44241(9) 0.45980(10) 0.31136(4) 0.0200(3) Uani 1 1 d . . . . .
H31 H 0.4966 0.4593 0.3076 0.024 Uiso 1 1 calc R . . . .
C32 C 0.54541(8) 0.42834(10) 0.41325(4) 0.0151(3) Uani 1 1 d . . . . .
C33 C 0.51757(9) 0.50925(11) 0.39723(4) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.4636 0.5184 0.3948 0.026 Uiso 1 1 calc R . . . .
C34 C 0.56833(10) 0.57682(12) 0.38472(5) 0.0295(4) Uani 1 1 d . . . . .
H34 H 0.5489 0.6318 0.3738 0.035 Uiso 1 1 calc R . . . .
C35 C 0.64708(10) 0.56424(12) 0.38818(5) 0.0291(4) Uani 1 1 d . . . . .
H35 H 0.6816 0.6105 0.3795 0.035 Uiso 1 1 calc R . . . .
C36 C 0.67538(9) 0.48421(12) 0.40424(4) 0.0243(3) Uani 1 1 d . . . . .
H36 H 0.7294 0.4757 0.4067 0.029 Uiso 1 1 calc R . . . .
C37 C 0.62527(8) 0.41639(11) 0.41670(4) 0.0188(3) Uani 1 1 d . . . . .
H37 H 0.6451 0.3615 0.4276 0.023 Uiso 1 1 calc R . . . .
C38 C 0.53395(8) 0.29514(10) 0.46980(4) 0.0157(3) Uani 1 1 d . . . . .
C39 C 0.55343(8) 0.20252(11) 0.47515(4) 0.0193(3) Uani 1 1 d . . . . .
H39 H 0.5377 0.1572 0.4576 0.023 Uiso 1 1 calc R . . . .
C40 C 0.59576(10) 0.17623(12) 0.50601(4) 0.0258(3) Uani 1 1 d . . . . .
H40 H 0.6095 0.1131 0.5093 0.031 Uiso 1 1 calc R . . . .
C41 C 0.61809(9) 0.24105(13) 0.53196(4) 0.0271(3) Uani 1 1 d . . . . .
H41 H 0.6469 0.2226 0.5530 0.033 Uiso 1 1 calc R . . . .
C42 C 0.59826(9) 0.33312(12) 0.52714(4) 0.0255(3) Uani 1 1 d . . . . .
H42 H 0.6129 0.3777 0.5451 0.031 Uiso 1 1 calc R . . . .
C43 C 0.55718(9) 0.36056(11) 0.49618(4) 0.0207(3) Uani 1 1 d . . . . .
H43 H 0.5447 0.4240 0.4928 0.025 Uiso 1 1 calc R . . . .
C44 C 0.39647(8) 0.39301(9) 0.44694(4) 0.0150(3) Uani 1 1 d . . . . .
C45 C 0.37711(9) 0.39347(10) 0.48447(4) 0.0198(3) Uani 1 1 d . . . . .
H45 H 0.4102 0.3646 0.5019 0.024 Uiso 1 1 calc R . . . .
C46 C 0.30957(9) 0.43606(11) 0.49630(4) 0.0256(3) Uani 1 1 d . . . . .
H46 H 0.2966 0.4357 0.5218 0.031 Uiso 1 1 calc R . . . .
C47 C 0.26131(9) 0.47887(11) 0.47126(5) 0.0260(3) Uani 1 1 d . . . . .
H47 H 0.2160 0.5092 0.4796 0.031 Uiso 1 1 calc R . . . .
C48 C 0.27920(9) 0.47741(11) 0.43398(5) 0.0233(3) Uani 1 1 d . . . . .
H48 H 0.2457 0.5061 0.4166 0.028 Uiso 1 1 calc R . . . .
C49 C 0.34578(8) 0.43430(10) 0.42185(4) 0.0187(3) Uani 1 1 d . . . . .
H49 H 0.3572 0.4328 0.3962 0.022 Uiso 1 1 calc R . . . .
F1 F 0.67641(6) 0.15383(9) 0.40145(3) 0.0428(3) Uani 1 1 d . . . . .
P1 P 0.45672(2) 0.27235(2) 0.33181(2) 0.01233(7) Uani 1 1 d . . . . .
P2 P 0.48190(2) 0.33470(2) 0.42883(2) 0.01245(7) Uani 1 1 d . . . . .
Ru1 Ru 0.44640(2) 0.20911(2) 0.39106(2) 0.01069(3) Uani 1 1 d . . . . .
F2 F 0.09850(5) 0.38355(6) 0.33515(2) 0.02481(19) Uani 1 1 d . . . . .
F3 F 0.03980(6) 0.32769(8) 0.38638(3) 0.0332(2) Uani 1 1 d . . . . .
F4 F 0.17008(6) 0.33867(7) 0.38434(2) 0.0260(2) Uani 1 1 d . . . . .
F5 F 0.17186(5) 0.25390(7) 0.33172(2) 0.02487(19) Uani 1 1 d . . . . .
F6 F 0.04149(6) 0.24308(7) 0.33343(3) 0.0298(2) Uani 1 1 d . . . . .
F7 F 0.11267(6) 0.19744(7) 0.38271(3) 0.0301(2) Uani 1 1 d . . . . .
P3 P 0.10556(2) 0.29023(3) 0.35910(2) 0.01868(8) Uani 1 1 d . . . . .
C50 C 0.40572(12) 0.16987(14) 0.55535(6) 0.0434(5) Uani 1 1 d D . . . .
H50A H 0.4165 0.1735 0.5822 0.052 Uiso 0.77(3) 1 calc R . P A 1
H50B H 0.4438 0.2090 0.5423 0.052 Uiso 0.77(3) 1 calc R . P A 1
H50C H 0.4321 0.1751 0.5795 0.052 Uiso 0.23(3) 1 calc R . P A 2
H50D H 0.4342 0.2095 0.5377 0.052 Uiso 0.23(3) 1 calc R . P A 2
Cl1 Cl 0.41435(4) 0.05463(4) 0.54038(2) 0.05324(15) Uani 1 1 d . . . . .
Cl2 Cl 0.31235(12) 0.2106(3) 0.54640(19) 0.0486(7) Uani 0.77(3) 1 d D . P A 1
Cl2A Cl 0.3141(5) 0.2155(7) 0.5603(9) 0.056(3) Uani 0.23(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.408(2) . ?
C1 C5 1.423(2) . ?
C1 Ru1 2.2833(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(2) . ?
C2 Ru1 2.2990(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(2) . ?
C3 Ru1 2.2453(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(2) . ?
C4 Ru1 2.2480(14) . ?
C5 H5 0.9500 . ?
C5 Ru1 2.2504(14) . ?
C6 C7 1.3168(19) . ?
C6 Ru1 1.8385(14) . ?
C7 C8 1.470(2) . ?
C7 F1 1.3626(17) . ?
C8 C9 1.391(2) . ?
C8 C13 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3901(19) . ?
C14 C19 1.396(2) . ?
C14 P1 1.8324(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3982(19) . ?
C20 C25 1.3916(19) . ?
C20 P1 1.8263(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(2) . ?
C26 C31 1.391(2) . ?
C26 P1 1.8204(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 C37 1.4025(19) . ?
C32 P2 1.8335(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(2) . ?
C38 C43 1.402(2) . ?
C38 P2 1.8266(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.3977(19) . ?
C44 C49 1.3973(19) . ?
C44 P2 1.8266(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(2) . ?
C49 H49 0.9500 . ?
P1 Ru1 2.3355(10) . ?
P2 Ru1 2.3526(4) . ?
F2 P3 1.6065(9) . ?
F3 P3 1.6026(10) . ?
F4 P3 1.6051(10) . ?
F5 P3 1.6059(10) . ?
F6 P3 1.6005(10) . ?
F7 P3 1.5936(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 Cl1 1.757(2) . ?
C50 Cl2 1.754(3) . ?
C50 Cl2A 1.731(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 125.6 . . ?
C2 C1 C5 108.76(13) . . ?
C2 C1 Ru1 72.72(8) . . ?
C5 C1 H1 125.6 . . ?
C5 C1 Ru1 70.46(8) . . ?
Ru1 C1 H1 122.8 . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.18(13) . . ?
C1 C2 Ru1 71.50(8) . . ?
C3 C2 H2 126.4 . . ?
C3 C2 Ru1 69.67(8) . . ?
Ru1 C2 H2 124.1 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 Ru1 73.77(8) . . ?
C4 C3 C2 108.67(13) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 Ru1 71.75(8) . . ?
Ru1 C3 H3 120.6 . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.58(13) . . ?
C3 C4 Ru1 71.54(8) . . ?
C5 C4 H4 126.2 . . ?
C5 C4 Ru1 71.71(8) . . ?
Ru1 C4 H4 122.3 . . ?
C1 C5 H5 126.1 . . ?
C1 C5 Ru1 72.97(8) . . ?
C4 C5 C1 107.77(13) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 Ru1 71.52(8) . . ?
Ru1 C5 H5 121.1 . . ?
C7 C6 Ru1 172.46(12) . . ?
C6 C7 C8 121.02(13) . . ?
C6 C7 F1 121.05(13) . . ?
F1 C7 C8 117.72(12) . . ?
C9 C8 C7 120.04(13) . . ?
C9 C8 C13 119.63(14) . . ?
C13 C8 C7 119.91(14) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.26(15) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.73(16) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.38(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.39(16) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.55(15) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C19 118.76(13) . . ?
C15 C14 P1 123.05(11) . . ?
C19 C14 P1 117.86(10) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.23(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.38(15) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.74(14) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.95(15) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.91(14) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P1 120.71(11) . . ?
C25 C20 C21 118.85(13) . . ?
C25 C20 P1 120.36(10) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.23(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.26(14) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.18(14) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.79(14) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.68(13) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P1 118.82(11) . . ?
C31 C26 C27 119.10(13) . . ?
C31 C26 P1 122.07(11) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.38(14) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.99(15) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.05(15) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.30(15) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.15(14) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C37 118.93(13) . . ?
C33 C32 P2 122.60(11) . . ?
C37 C32 P2 118.44(11) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.33(14) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.27(16) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.87(15) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.28(15) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.31(14) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C43 118.88(13) . . ?
C39 C38 P2 122.19(11) . . ?
C43 C38 P2 118.89(11) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.15(14) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.59(15) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.73(14) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.30(15) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.34(15) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P2 123.04(11) . . ?
C49 C44 C45 118.46(13) . . ?
C49 C44 P2 118.38(10) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.21(14) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.54(15) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.74(14) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.19(15) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.81(14) . . ?
C48 C49 H49 119.6 . . ?
C14 P1 Ru1 109.84(5) . . ?
C20 P1 C14 99.72(6) . . ?
C20 P1 Ru1 120.99(5) . . ?
C26 P1 C14 103.70(6) . . ?
C26 P1 C20 103.23(6) . . ?
C26 P1 Ru1 116.83(4) . . ?
C32 P2 Ru1 123.22(4) . . ?
C38 P2 C32 100.51(6) . . ?
C38 P2 C44 104.78(6) . . ?
C38 P2 Ru1 111.04(5) . . ?
C44 P2 C32 104.96(6) . . ?
C44 P2 Ru1 110.54(4) . . ?
C1 Ru1 C2 35.78(5) . . ?
C1 Ru1 P1 90.78(4) . . ?
C1 Ru1 P2 130.76(4) . . ?
C2 Ru1 P1 110.46(4) . . ?
C2 Ru1 P2 96.30(4) . . ?
C3 Ru1 C1 60.48(5) . . ?
C3 Ru1 C2 36.56(5) . . ?
C3 Ru1 C4 36.72(6) . . ?
C3 Ru1 C5 61.15(5) . . ?
C3 Ru1 P1 146.97(4) . . ?
C3 Ru1 P2 87.35(4) . . ?
C4 Ru1 C1 60.87(5) . . ?
C4 Ru1 C2 61.01(5) . . ?
C4 Ru1 C5 36.77(5) . . ?
C4 Ru1 P1 142.80(4) . . ?
C4 Ru1 P2 114.49(4) . . ?
C5 Ru1 C1 36.57(5) . . ?
C5 Ru1 C2 60.75(5) . . ?
C5 Ru1 P1 106.19(4) . . ?
C5 Ru1 P2 148.35(4) . . ?
C6 Ru1 C1 134.92(6) . . ?
C6 Ru1 C2 156.23(6) . . ?
C6 Ru1 C3 122.74(6) . . ?
C6 Ru1 C4 95.22(6) . . ?
C6 Ru1 C5 101.19(6) . . ?
C6 Ru1 P1 88.63(4) . . ?
C6 Ru1 P2 93.18(4) . . ?
P1 Ru1 P2 102.166(12) . . ?
F3 P3 F2 89.66(6) . . ?
F3 P3 F4 89.99(6) . . ?
F3 P3 F5 179.32(6) . . ?
F4 P3 F2 89.65(5) . . ?
F4 P3 F5 89.58(5) . . ?
F5 P3 F2 89.81(5) . . ?
F6 P3 F2 89.51(5) . . ?
F6 P3 F3 90.32(6) . . ?
F6 P3 F4 179.10(6) . . ?
F6 P3 F5 90.09(5) . . ?
F7 P3 F2 179.77(6) . . ?
F7 P3 F3 90.54(6) . . ?
F7 P3 F4 90.46(5) . . ?
F7 P3 F5 89.99(5) . . ?
F7 P3 F6 90.38(6) . . ?
H50A C50 H50B 108.2 . . ?
H50C C50 H50D 107.1 . . ?
Cl1 C50 H50A 109.7 . . ?
Cl1 C50 H50B 109.7 . . ?
Cl1 C50 H50C 107.8 . . ?
Cl1 C50 H50D 107.8 . . ?
Cl2 C50 H50A 109.7 . . ?
Cl2 C50 H50B 109.7 . . ?
Cl2 C50 Cl1 109.9(2) . . ?
Cl2A C50 H50C 107.8 . . ?
Cl2A C50 H50D 107.8 . . ?
Cl2A C50 Cl1 118.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.67(16) . . . . ?
C1 C2 C3 Ru1 62.05(10) . . . . ?
C2 C1 C5 C4 0.46(16) . . . . ?
C2 C1 C5 Ru1 -63.04(10) . . . . ?
C2 C3 C4 C5 1.96(16) . . . . ?
C2 C3 C4 Ru1 65.03(10) . . . . ?
C3 C4 C5 C1 -1.49(16) . . . . ?
C3 C4 C5 Ru1 62.96(10) . . . . ?
C5 C1 C2 C3 0.74(16) . . . . ?
C5 C1 C2 Ru1 61.60(10) . . . . ?
C6 C7 C8 C9 -63.6(2) . . . . ?
C6 C7 C8 C13 108.88(17) . . . . ?
C7 C8 C9 C10 170.57(14) . . . . ?
C7 C8 C13 C12 -170.41(14) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C8 C13 C12 2.1(2) . . . . ?
C9 C10 C11 C12 2.4(3) . . . . ?
C10 C11 C12 C13 -2.3(3) . . . . ?
C11 C12 C13 C8 0.0(2) . . . . ?
C13 C8 C9 C10 -2.0(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C14 C19 C18 1.2(2) . . . . ?
C15 C14 P1 C20 -101.64(13) . . . . ?
C15 C14 P1 C26 4.67(14) . . . . ?
C15 C14 P1 Ru1 130.25(12) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C14 0.0(2) . . . . ?
C19 C14 C15 C16 -1.5(2) . . . . ?
C19 C14 P1 C20 71.75(12) . . . . ?
C19 C14 P1 C26 178.06(11) . . . . ?
C19 C14 P1 Ru1 -56.36(12) . . . . ?
C20 C21 C22 C23 -0.4(2) . . . . ?
C21 C20 C25 C24 0.8(2) . . . . ?
C21 C20 P1 C14 23.73(13) . . . . ?
C21 C20 P1 C26 -82.95(13) . . . . ?
C21 C20 P1 Ru1 144.04(10) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C20 -0.6(2) . . . . ?
C25 C20 C21 C22 -0.3(2) . . . . ?
C25 C20 P1 C14 -159.42(12) . . . . ?
C25 C20 P1 C26 93.89(12) . . . . ?
C25 C20 P1 Ru1 -39.12(14) . . . . ?
C26 C27 C28 C29 -2.0(2) . . . . ?
C27 C26 C31 C30 -0.1(2) . . . . ?
C27 C26 P1 C14 62.82(12) . . . . ?
C27 C26 P1 C20 166.46(11) . . . . ?
C27 C26 P1 Ru1 -58.17(12) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C31 0.8(2) . . . . ?
C29 C30 C31 C26 -1.1(2) . . . . ?
C31 C26 C27 C28 1.7(2) . . . . ?
C31 C26 P1 C14 -116.66(12) . . . . ?
C31 C26 P1 C20 -13.02(13) . . . . ?
C31 C26 P1 Ru1 122.35(11) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C32 C37 C36 -0.1(2) . . . . ?
C33 C32 P2 C38 -144.46(12) . . . . ?
C33 C32 P2 C44 -35.91(13) . . . . ?
C33 C32 P2 Ru1 91.61(12) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C35 C36 C37 C32 -0.2(2) . . . . ?
C37 C32 C33 C34 0.3(2) . . . . ?
C37 C32 P2 C38 37.45(12) . . . . ?
C37 C32 P2 C44 146.01(11) . . . . ?
C37 C32 P2 Ru1 -86.47(11) . . . . ?
C38 C39 C40 C41 0.9(2) . . . . ?
C39 C38 C43 C42 -0.5(2) . . . . ?
C39 C38 P2 C32 -127.59(12) . . . . ?
C39 C38 P2 C44 123.72(12) . . . . ?
C39 C38 P2 Ru1 4.35(14) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 C43 -1.0(3) . . . . ?
C41 C42 C43 C38 1.3(2) . . . . ?
C43 C38 C39 C40 -0.5(2) . . . . ?
C43 C38 P2 C32 50.34(13) . . . . ?
C43 C38 P2 C44 -58.35(13) . . . . ?
C43 C38 P2 Ru1 -177.71(10) . . . . ?
C44 C45 C46 C47 -0.5(2) . . . . ?
C45 C44 C49 C48 2.1(2) . . . . ?
C45 C44 P2 C32 -111.64(13) . . . . ?
C45 C44 P2 C38 -6.22(14) . . . . ?
C45 C44 P2 Ru1 113.48(12) . . . . ?
C45 C46 C47 C48 1.7(2) . . . . ?
C46 C47 C48 C49 -0.9(2) . . . . ?
C47 C48 C49 C44 -1.0(2) . . . . ?
C49 C44 C45 C46 -1.4(2) . . . . ?
C49 C44 P2 C32 72.31(12) . . . . ?
C49 C44 P2 C38 177.73(11) . . . . ?
C49 C44 P2 Ru1 -62.58(12) . . . . ?
F1 C7 C8 C9 121.63(16) . . . . ?
F1 C7 C8 C13 -65.87(19) . . . . ?
P1 C14 C15 C16 171.84(13) . . . . ?
P1 C14 C19 C18 -172.52(12) . . . . ?
P1 C20 C21 C22 176.60(12) . . . . ?
P1 C20 C25 C24 -176.13(12) . . . . ?
P1 C26 C27 C28 -177.83(11) . . . . ?
P1 C26 C31 C30 179.38(12) . . . . ?
P2 C32 C33 C34 -177.79(13) . . . . ?
P2 C32 C37 C36 178.02(11) . . . . ?
P2 C38 C39 C40 177.39(12) . . . . ?
P2 C38 C43 C42 -178.53(12) . . . . ?
P2 C44 C45 C46 -177.43(12) . . . . ?
P2 C44 C49 C48 178.39(12) . . . . ?
Ru1 C1 C2 C3 -60.86(10) . . . . ?
Ru1 C1 C5 C4 63.50(10) . . . . ?
Ru1 C2 C3 C4 -63.72(10) . . . . ?
Ru1 C3 C4 C5 -63.07(10) . . . . ?
Ru1 C4 C5 C1 -64.45(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.1771 -0.0000 -1.0000 -0.0000 -0.0198 -0.0443 0.0076
-1 0 2 0.0389 -1.0000 -0.0000 2.0001 0.0097 0.0052 0.0555
0 1 0 0.1840 0.0000 1.0000 0.0000 0.0198 0.0443 -0.0076
1 0 2 0.0348 1.0000 0.0000 2.0000 0.0505 -0.0240 -0.0089
-1 0 -2 0.0348 -1.0000 -0.0000 -2.0000 -0.0505 0.0240 0.0089
1 0 -2 0.0209 1.0000 0.0000 -2.0001 -0.0097 -0.0052 -0.0555

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'oil on loop'
####################################################################### 
# 
# 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_[3a]PF6_Orange_Form
_database_code_depnum_ccdc_archive 'CCDC 1040311'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H40.115 F0.885 P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C50 H42.115 Cl2 F6.885 P3 Ru'
_chemical_formula_weight         1038.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H42 Cl2 F7 P3 Ru1'
_chemical_oxdiff_usercomment     LucyM-198
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5524(3)
_cell_length_b                   19.8953(4)
_cell_length_c                   25.3282(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8844.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11699
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      31.9980
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4216.6
_exptl_crystal_size_max          0.3926
_exptl_crystal_size_mid          0.2659
_exptl_crystal_size_min          0.1639
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33223
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.211
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   31.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.0740   77.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   21.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.0740   77.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802   77.0000 -120.0000 40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0293416000
_diffrn_orient_matrix_UB_12      -0.0041145000
_diffrn_orient_matrix_UB_13      0.0190323000
_diffrn_orient_matrix_UB_21      0.0170492000
_diffrn_orient_matrix_UB_22      -0.0304697000
_diffrn_orient_matrix_UB_23      0.0086093000
_diffrn_orient_matrix_UB_31      0.0219330000
_diffrn_orient_matrix_UB_32      0.0180850000
_diffrn_orient_matrix_UB_33      0.0186343000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11505
_reflns_number_total             14037
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         14037
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.050
_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)+(0.0297P)²+5.1321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          
;
 The substituent of the vinylidene beta carbon is either a fluorine or a proton
 with partial occupancies of 0.885:0.115(5) respectively.

 The PF6 counter-ion was disordered (spinning on one axis), and four fluorine atoms 
 were modelled in two positions with occupancies of 0.932:0.068(2). The fluorine atoms
 of the minor component were restrained to be approximately isotropic and the distances
 between them were restrained to be equal. The ADP of opposite pairs of fluorine atoms
 in the minor component were constrained to be equivalent e.g F4A and F6A.

 The DCM solvent molecule was also disordered and one of the chlorine atoms was
 modelled in two positions with a refined occupancy of 0.78:0.22(4).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F3A-F4A \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F5A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F4A)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F3A) = Uanis(F5A)
Uanis(F6A) = Uanis(F4A)
4. Others
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(H7)=1-FVAR(2)
 Sof(F1)=FVAR(2)
 Sof(H50C)=Sof(H50D)=Sof(Cl2A)=1-FVAR(3)
 Sof(H50A)=Sof(H50B)=Sof(Cl2)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.41865(10) 0.72905(8) 0.74331(6) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.3903 0.7694 0.7394 0.021 Uiso 1 1 calc R . . . .
C2 C 0.48289(9) 0.70916(9) 0.71289(7) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.5047 0.7341 0.6847 0.022 Uiso 1 1 calc R . . . .
C3 C 0.50914(9) 0.64567(9) 0.73152(7) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.5511 0.6209 0.7180 0.023 Uiso 1 1 calc R . . . .
C4 C 0.46112(10) 0.62617(9) 0.77387(7) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.4658 0.5862 0.7941 0.023 Uiso 1 1 calc R . . . .
C5 C 0.40473(10) 0.67680(9) 0.78081(7) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.3647 0.6760 0.8060 0.022 Uiso 1 1 calc R . . . .
C6 C 0.39568(9) 0.54144(8) 0.68653(6) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.40955(10) 0.47575(8) 0.69018(7) 0.0180(3) Uani 1 1 d . . . . .
H7 H 0.3876 0.4553 0.7205 0.022 Uiso 0.115(5) 1 calc R . P A 2
C8 C 0.45212(9) 0.42891(8) 0.65655(7) 0.0169(3) Uani 1 1 d . . . . .
C9 C 0.48121(10) 0.44763(9) 0.60704(7) 0.0203(3) Uani 1 1 d . . . . .
H9 H 0.4736 0.4921 0.5945 0.024 Uiso 1 1 calc R . . . .
C10 C 0.52098(11) 0.40182(10) 0.57634(8) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.5393 0.4147 0.5425 0.032 Uiso 1 1 calc R . . . .
C11 C 0.53414(11) 0.33702(10) 0.59492(8) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.5616 0.3057 0.5740 0.033 Uiso 1 1 calc R . . . .
C12 C 0.50699(11) 0.31861(9) 0.64413(8) 0.0252(4) Uani 1 1 d . . . . .
H12 H 0.5168 0.2747 0.6571 0.030 Uiso 1 1 calc R . . . .
C13 C 0.46564(11) 0.36352(8) 0.67479(7) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.4465 0.3499 0.7082 0.026 Uiso 1 1 calc R . . . .
C14 C 0.23026(9) 0.55287(8) 0.75721(6) 0.0142(3) Uani 1 1 d . . . . .
C15 C 0.27705(10) 0.53239(9) 0.79889(6) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.3251 0.5534 0.8040 0.021 Uiso 1 1 calc R . . . .
C16 C 0.25390(11) 0.48153(9) 0.83282(7) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.2859 0.4683 0.8612 0.026 Uiso 1 1 calc R . . . .
C17 C 0.18415(11) 0.44997(9) 0.82538(7) 0.0247(4) Uani 1 1 d . . . . .
H17 H 0.1685 0.4152 0.8486 0.030 Uiso 1 1 calc R . . . .
C18 C 0.13734(11) 0.46938(9) 0.78387(8) 0.0248(4) Uani 1 1 d . . . . .
H18 H 0.0898 0.4476 0.7786 0.030 Uiso 1 1 calc R . . . .
C19 C 0.16023(10) 0.52076(8) 0.75005(7) 0.0181(3) Uani 1 1 d . . . . .
H19 H 0.1279 0.5341 0.7218 0.022 Uiso 1 1 calc R . . . .
C20 C 0.22542(9) 0.69704(8) 0.75553(6) 0.0139(3) Uani 1 1 d . . . . .
C21 C 0.23383(9) 0.76130(8) 0.73384(6) 0.0173(3) Uani 1 1 d . . . . .
H21 H 0.2549 0.7662 0.6995 0.021 Uiso 1 1 calc R . . . .
C22 C 0.21166(10) 0.81781(9) 0.76194(7) 0.0216(3) Uani 1 1 d . . . . .
H22 H 0.2172 0.8612 0.7468 0.026 Uiso 1 1 calc R . . . .
C23 C 0.18125(11) 0.81084(9) 0.81243(7) 0.0239(4) Uani 1 1 d . . . . .
H23 H 0.1655 0.8494 0.8316 0.029 Uiso 1 1 calc R . . . .
C24 C 0.17405(10) 0.74755(9) 0.83469(7) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.1540 0.7430 0.8693 0.028 Uiso 1 1 calc R . . . .
C25 C 0.19606(10) 0.69042(9) 0.80653(7) 0.0180(3) Uani 1 1 d . . . . .
H25 H 0.1911 0.6472 0.8220 0.022 Uiso 1 1 calc R . . . .
C26 C 0.18957(9) 0.61911(8) 0.66257(6) 0.0127(3) Uani 1 1 d . . . . .
C27 C 0.19691(9) 0.56413(8) 0.62854(6) 0.0161(3) Uani 1 1 d . . . . .
H27 H 0.2365 0.5324 0.6342 0.019 Uiso 1 1 calc R . . . .
C28 C 0.14709(10) 0.55534(9) 0.58655(7) 0.0196(3) Uani 1 1 d . . . . .
H28 H 0.1531 0.5182 0.5633 0.024 Uiso 1 1 calc R . . . .
C29 C 0.08841(10) 0.60100(9) 0.57865(7) 0.0194(3) Uani 1 1 d . . . . .
H29 H 0.0545 0.5955 0.5497 0.023 Uiso 1 1 calc R . . . .
C30 C 0.07922(9) 0.65496(9) 0.61312(7) 0.0185(3) Uani 1 1 d . . . . .
H30 H 0.0384 0.6857 0.6080 0.022 Uiso 1 1 calc R . . . .
C31 C 0.12968(9) 0.66407(8) 0.65509(6) 0.0160(3) Uani 1 1 d . . . . .
H31 H 0.1232 0.7009 0.6785 0.019 Uiso 1 1 calc R . . . .
C32 C 0.33868(9) 0.62273(8) 0.55805(6) 0.0143(3) Uani 1 1 d . . . . .
C33 C 0.33907(9) 0.55268(8) 0.56050(6) 0.0166(3) Uani 1 1 d . . . . .
H33 H 0.3563 0.5309 0.5917 0.020 Uiso 1 1 calc R . . . .
C34 C 0.31462(10) 0.51440(9) 0.51795(7) 0.0214(3) Uani 1 1 d . . . . .
H34 H 0.3159 0.4667 0.5199 0.026 Uiso 1 1 calc R . . . .
C35 C 0.28840(11) 0.54592(10) 0.47266(7) 0.0251(4) Uani 1 1 d . . . . .
H35 H 0.2701 0.5199 0.4439 0.030 Uiso 1 1 calc R . . . .
C36 C 0.28884(11) 0.61563(10) 0.46940(7) 0.0229(4) Uani 1 1 d . . . . .
H36 H 0.2714 0.6371 0.4382 0.028 Uiso 1 1 calc R . . . .
C37 C 0.31468(9) 0.65428(9) 0.51152(6) 0.0179(3) Uani 1 1 d . . . . .
H37 H 0.3160 0.7019 0.5087 0.022 Uiso 1 1 calc R . . . .
C38 C 0.47560(9) 0.68274(8) 0.58356(6) 0.0146(3) Uani 1 1 d . . . . .
C39 C 0.53040(9) 0.63364(8) 0.59458(7) 0.0173(3) Uani 1 1 d . . . . .
H39 H 0.5198 0.5997 0.6200 0.021 Uiso 1 1 calc R . . . .
C40 C 0.60012(10) 0.63401(9) 0.56876(7) 0.0218(3) Uani 1 1 d . . . . .
H40 H 0.6368 0.6002 0.5762 0.026 Uiso 1 1 calc R . . . .
C41 C 0.61616(10) 0.68408(10) 0.53198(7) 0.0241(4) Uani 1 1 d . . . . .
H41 H 0.6641 0.6848 0.5145 0.029 Uiso 1 1 calc R . . . .
C42 C 0.56230(10) 0.73282(10) 0.52090(7) 0.0239(4) Uani 1 1 d . . . . .
H42 H 0.5735 0.7669 0.4958 0.029 Uiso 1 1 calc R . . . .
C43 C 0.49151(10) 0.73237(9) 0.54622(7) 0.0200(3) Uani 1 1 d . . . . .
H43 H 0.4545 0.7656 0.5381 0.024 Uiso 1 1 calc R . . . .
C44 C 0.33217(9) 0.75337(8) 0.60836(6) 0.0144(3) Uani 1 1 d . . . . .
C45 C 0.36840(10) 0.81158(8) 0.62668(7) 0.0181(3) Uani 1 1 d . . . . .
H45 H 0.4209 0.8103 0.6357 0.022 Uiso 1 1 calc R . . . .
C46 C 0.32790(11) 0.87134(8) 0.63172(7) 0.0222(3) Uani 1 1 d . . . . .
H46 H 0.3528 0.9107 0.6441 0.027 Uiso 1 1 calc R . . . .
C47 C 0.25085(11) 0.87358(9) 0.61859(7) 0.0221(3) Uani 1 1 d . . . . .
H47 H 0.2232 0.9143 0.6224 0.027 Uiso 1 1 calc R . . . .
C48 C 0.21458(10) 0.81655(9) 0.59995(7) 0.0194(3) Uani 1 1 d . . . . .
H48 H 0.1622 0.8183 0.5907 0.023 Uiso 1 1 calc R . . . .
C49 C 0.25487(9) 0.75659(8) 0.59474(6) 0.0157(3) Uani 1 1 d . . . . .
H49 H 0.2298 0.7176 0.5819 0.019 Uiso 1 1 calc R . . . .
F1 F 0.38165(9) 0.44583(6) 0.73471(5) 0.0335(5) Uani 0.885(5) 1 d . . P A 1
P1 P 0.25769(2) 0.62494(2) 0.71656(2) 0.01138(7) Uani 1 1 d . . . . .
P2 P 0.38009(2) 0.67209(2) 0.61172(2) 0.01183(8) Uani 1 1 d . . . . .
Ru1 Ru 0.38877(2) 0.63246(2) 0.69965(2) 0.01055(3) Uani 1 1 d . . . . .
F2 F 0.18431(7) 0.33013(7) 0.49173(5) 0.0381(3) Uani 1 1 d . . . . .
F3 F 0.06673(8) 0.32971(11) 0.45756(9) 0.0585(7) Uani 0.932(4) 1 d . . P B 1
F3A F 0.0883(10) 0.3960(11) 0.4817(7) 0.029(4) Uani 0.068(4) 1 d . U P B 2
F4 F 0.11999(15) 0.42820(11) 0.47989(7) 0.0643(7) Uani 0.932(4) 1 d . . P B 1
F4A F 0.2001(12) 0.4225(10) 0.4548(9) 0.038(4) Uani 0.068(4) 1 d . U P B 2
F5 F 0.22131(8) 0.40322(10) 0.42831(9) 0.0574(7) Uani 0.932(4) 1 d . . P B 1
F5A F 0.2012(10) 0.3378(11) 0.4023(7) 0.029(4) Uani 0.068(4) 1 d . U P B 2
F6 F 0.16734(14) 0.30615(9) 0.40628(7) 0.0572(6) Uani 0.932(4) 1 d . . P B 1
F6A F 0.0892(11) 0.3143(10) 0.4274(9) 0.038(4) Uani 0.068(4) 1 d . U P B 2
F7 F 0.10305(7) 0.40384(7) 0.39450(5) 0.0324(3) Uani 1 1 d . . . . .
P3 P 0.14421(2) 0.36726(2) 0.44352(2) 0.01657(8) Uani 1 1 d . . . . .
C50 C 0.01940(11) 0.54888(11) 0.40869(8) 0.0300(4) Uani 1 1 d . . . . .
H50A H -0.0293 0.5649 0.4239 0.036 Uiso 0.78(4) 1 calc R . P C 1
H50B H 0.0269 0.5017 0.4199 0.036 Uiso 0.78(4) 1 calc R . P C 1
H50C H -0.0319 0.5553 0.4242 0.036 Uiso 0.22(4) 1 calc R . P C 2
H50D H 0.0391 0.5045 0.4201 0.036 Uiso 0.22(4) 1 calc R . P C 2
Cl1 Cl 0.01421(3) 0.55234(3) 0.33879(2) 0.03819(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0948(4) 0.5985(4) 0.4333(2) 0.0375(7) Uani 0.78(4) 1 d . . P C 1
Cl2A Cl 0.0791(18) 0.6112(14) 0.4295(7) 0.040(3) Uani 0.22(4) 1 d . . P 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
C1 H1 0.9500 . ?
C1 C2 1.422(2) . ?
C1 C5 1.429(2) . ?
C1 Ru1 2.2784(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(2) . ?
C2 Ru1 2.2739(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(2) . ?
C3 Ru1 2.2770(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(2) . ?
C4 Ru1 2.2720(16) . ?
C5 H5 0.9500 . ?
C5 Ru1 2.2544(16) . ?
C6 C7 1.333(2) . ?
C6 Ru1 1.8451(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.467(2) . ?
C7 F1 1.366(2) . ?
C8 C9 1.404(2) . ?
C8 C13 1.401(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 C19 1.397(2) . ?
C14 P1 1.8296(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 C25 1.397(2) . ?
C20 P1 1.8311(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 C31 1.393(2) . ?
C26 P1 1.8202(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(2) . ?
C32 C37 1.400(2) . ?
C32 P2 1.8277(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(2) . ?
C38 C43 1.395(2) . ?
C38 P2 1.8343(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(2) . ?
C44 C49 1.401(2) . ?
C44 P2 1.8248(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(2) . ?
C49 H49 0.9500 . ?
P1 Ru1 2.3451(4) . ?
P2 Ru1 2.3675(4) . ?
F2 P3 1.5911(12) . ?
F3 P3 1.5919(14) . ?
F3A P3 1.492(17) . ?
F4 P3 1.5809(16) . ?
F4A P3 1.501(19) . ?
F5 P3 1.5786(15) . ?
F5A P3 1.560(16) . ?
F6 P3 1.5914(15) . ?
F6A P3 1.487(18) . ?
F7 P3 1.6103(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 Cl1 1.774(2) . ?
C50 Cl2 1.765(5) . ?
C50 Cl2A 1.706(16) . ?

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
C2 C1 H1 126.5 . . ?
C2 C1 C5 107.06(15) . . ?
C2 C1 Ru1 71.63(9) . . ?
C5 C1 H1 126.5 . . ?
C5 C1 Ru1 70.71(9) . . ?
Ru1 C1 H1 122.9 . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.88(15) . . ?
C1 C2 Ru1 71.97(9) . . ?
C3 C2 H2 125.6 . . ?
C3 C2 Ru1 71.87(9) . . ?
Ru1 C2 H2 122.3 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 Ru1 71.63(9) . . ?
C4 C3 C2 107.51(15) . . ?
C4 C3 H3 126.2 . . ?
C4 C3 Ru1 71.64(9) . . ?
Ru1 C3 H3 122.2 . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.24(15) . . ?
C3 C4 Ru1 72.02(9) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Ru1 71.00(9) . . ?
Ru1 C4 H4 122.8 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Ru1 72.54(9) . . ?
C4 C5 C1 108.29(15) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Ru1 72.35(10) . . ?
Ru1 C5 H5 121.0 . . ?
C7 C6 Ru1 164.16(14) . . ?
C6 C7 H7 113.7 . . ?
C6 C7 C8 132.51(16) . . ?
C6 C7 F1 114.77(15) . . ?
C8 C7 H7 113.7 . . ?
F1 C7 C8 112.66(14) . . ?
C9 C8 C7 122.36(15) . . ?
C13 C8 C7 118.99(16) . . ?
C13 C8 C9 118.63(16) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.64(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.18(18) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.51(17) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.89(17) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.11(17) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 119.91(12) . . ?
C19 C14 C15 118.78(15) . . ?
C19 C14 P1 121.12(12) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.52(16) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.24(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.90(16) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.92(17) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.64(16) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 118.12(12) . . ?
C25 C20 C21 119.22(15) . . ?
C25 C20 P1 122.60(12) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.64(15) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.88(17) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.95(16) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.45(16) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.84(16) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P1 116.90(12) . . ?
C31 C26 C27 119.20(14) . . ?
C31 C26 P1 123.84(12) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.85(15) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.71(16) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.00(16) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.27(16) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.94(15) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C37 119.12(15) . . ?
C33 C32 P2 120.12(12) . . ?
C37 C32 P2 120.32(12) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.82(16) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.80(17) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.94(16) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.53(17) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.73(16) . . ?
C36 C37 H37 120.1 . . ?
C39 C38 P2 118.04(12) . . ?
C43 C38 C39 119.46(15) . . ?
C43 C38 P2 121.88(13) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.57(16) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.83(17) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.94(16) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.66(17) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 119.55(17) . . ?
C38 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C49 118.91(15) . . ?
C45 C44 P2 120.54(12) . . ?
C49 C44 P2 119.89(12) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.34(16) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.10(17) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.10(16) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.06(16) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.48(16) . . ?
C48 C49 H49 119.8 . . ?
C14 P1 C20 103.25(7) . . ?
C14 P1 Ru1 114.26(5) . . ?
C20 P1 Ru1 110.61(5) . . ?
C26 P1 C14 101.53(7) . . ?
C26 P1 C20 104.58(7) . . ?
C26 P1 Ru1 120.75(5) . . ?
C32 P2 C38 97.84(7) . . ?
C32 P2 Ru1 123.11(5) . . ?
C38 P2 Ru1 110.21(5) . . ?
C44 P2 C32 104.96(7) . . ?
C44 P2 C38 107.51(7) . . ?
C44 P2 Ru1 111.63(5) . . ?
C1 Ru1 P1 101.01(4) . . ?
C1 Ru1 P2 100.98(4) . . ?
C2 Ru1 C1 36.40(6) . . ?
C2 Ru1 C3 36.50(6) . . ?
C2 Ru1 P1 136.77(5) . . ?
C2 Ru1 P2 87.82(4) . . ?
C3 Ru1 C1 61.11(6) . . ?
C3 Ru1 P1 148.54(5) . . ?
C3 Ru1 P2 110.78(5) . . ?
C4 Ru1 C1 61.07(6) . . ?
C4 Ru1 C2 60.58(6) . . ?
C4 Ru1 C3 36.33(6) . . ?
C4 Ru1 P1 113.19(5) . . ?
C4 Ru1 P2 146.37(4) . . ?
C5 Ru1 C1 36.75(6) . . ?
C5 Ru1 C2 60.83(6) . . ?
C5 Ru1 C3 61.07(6) . . ?
C5 Ru1 C4 36.65(6) . . ?
C5 Ru1 P1 88.87(5) . . ?
C5 Ru1 P2 137.34(5) . . ?
C6 Ru1 C1 154.17(7) . . ?
C6 Ru1 C2 129.60(7) . . ?
C6 Ru1 C3 96.67(7) . . ?
C6 Ru1 C4 93.34(7) . . ?
C6 Ru1 C5 122.69(7) . . ?
C6 Ru1 P1 91.99(5) . . ?
C6 Ru1 P2 99.31(5) . . ?
P1 Ru1 P2 97.466(14) . . ?
F2 P3 F3 89.35(8) . . ?
F2 P3 F6 89.27(8) . . ?
F2 P3 F7 179.18(8) . . ?
F3 P3 F7 90.06(7) . . ?
F3A P3 F2 88.3(7) . . ?
F3A P3 F4A 91.4(7) . . ?
F3A P3 F5A 178.4(10) . . ?
F3A P3 F7 91.8(7) . . ?
F4 P3 F2 91.60(8) . . ?
F4 P3 F3 90.00(12) . . ?
F4 P3 F6 179.00(10) . . ?
F4 P3 F7 88.97(8) . . ?
F4A P3 F2 84.5(9) . . ?
F4A P3 F5A 89.0(7) . . ?
F4A P3 F7 96.3(9) . . ?
F5 P3 F2 91.06(8) . . ?
F5 P3 F3 178.48(12) . . ?
F5 P3 F4 91.44(12) . . ?
F5 P3 F6 89.02(11) . . ?
F5 P3 F7 89.52(8) . . ?
F5A P3 F2 93.2(7) . . ?
F5A P3 F7 86.6(7) . . ?
F6 P3 F3 89.52(12) . . ?
F6 P3 F7 90.15(8) . . ?
F6A P3 F2 99.7(9) . . ?
F6A P3 F3A 91.4(7) . . ?
F6A P3 F4A 175.0(11) . . ?
F6A P3 F5A 88.1(7) . . ?
F6A P3 F7 79.5(9) . . ?
H50A C50 H50B 107.9 . . ?
H50C C50 H50D 108.4 . . ?
Cl1 C50 H50A 109.3 . . ?
Cl1 C50 H50B 109.3 . . ?
Cl1 C50 H50C 110.1 . . ?
Cl1 C50 H50D 110.1 . . ?
Cl2 C50 H50A 109.3 . . ?
Cl2 C50 H50B 109.3 . . ?
Cl2 C50 Cl1 111.7(2) . . ?
Cl2A C50 H50C 110.1 . . ?
Cl2A C50 H50D 110.1 . . ?
Cl2A C50 Cl1 108.2(6) . . ?

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 C2 C3 C4 -0.23(18) . . . . ?
C1 C2 C3 Ru1 62.86(11) . . . . ?
C2 C1 C5 C4 1.15(18) . . . . ?
C2 C1 C5 Ru1 -62.83(11) . . . . ?
C2 C3 C4 C5 0.94(18) . . . . ?
C2 C3 C4 Ru1 63.08(11) . . . . ?
C3 C4 C5 C1 -1.31(19) . . . . ?
C3 C4 C5 Ru1 62.79(12) . . . . ?
C5 C1 C2 C3 -0.57(18) . . . . ?
C5 C1 C2 Ru1 62.22(11) . . . . ?
C6 C7 C8 C9 -7.6(3) . . . . ?
C6 C7 C8 C13 171.17(19) . . . . ?
C7 C6 Ru1 C1 15.7(6) . . . . ?
C7 C6 Ru1 C2 62.2(5) . . . . ?
C7 C6 Ru1 C3 44.7(5) . . . . ?
C7 C6 Ru1 C4 8.4(5) . . . . ?
C7 C6 Ru1 C5 -15.1(5) . . . . ?
C7 C6 Ru1 P1 -105.0(5) . . . . ?
C7 C6 Ru1 P2 157.1(5) . . . . ?
C7 C8 C9 C10 -179.81(17) . . . . ?
C7 C8 C13 C12 -178.82(16) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C8 -1.3(3) . . . . ?
C13 C8 C9 C10 1.5(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C14 P1 C20 -82.42(14) . . . . ?
C15 C14 P1 C26 169.39(13) . . . . ?
C15 C14 P1 Ru1 37.76(14) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C19 C14 C15 C16 -0.7(2) . . . . ?
C19 C14 P1 C20 92.59(14) . . . . ?
C19 C14 P1 C26 -15.59(15) . . . . ?
C19 C14 P1 Ru1 -147.23(12) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C20 C25 C24 1.4(2) . . . . ?
C21 C20 P1 C14 -176.29(13) . . . . ?
C21 C20 P1 C26 -70.41(14) . . . . ?
C21 C20 P1 Ru1 61.06(13) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C25 C20 C21 C22 -1.6(2) . . . . ?
C25 C20 P1 C14 6.52(15) . . . . ?
C25 C20 P1 C26 112.40(14) . . . . ?
C25 C20 P1 Ru1 -116.13(13) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C26 C31 C30 -1.8(2) . . . . ?
C27 C26 P1 C14 -67.65(13) . . . . ?
C27 C26 P1 C20 -174.79(12) . . . . ?
C27 C26 P1 Ru1 59.90(13) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C29 C30 C31 C26 0.1(3) . . . . ?
C31 C26 C27 C28 2.3(2) . . . . ?
C31 C26 P1 C14 109.36(14) . . . . ?
C31 C26 P1 C20 2.22(15) . . . . ?
C31 C26 P1 Ru1 -123.09(12) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C32 C37 C36 2.5(2) . . . . ?
C33 C32 P2 C38 94.00(14) . . . . ?
C33 C32 P2 C44 -155.44(13) . . . . ?
C33 C32 P2 Ru1 -26.40(16) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C36 C37 C32 -1.6(3) . . . . ?
C37 C32 C33 C34 -1.3(2) . . . . ?
C37 C32 P2 C38 -78.33(14) . . . . ?
C37 C32 P2 C44 32.22(15) . . . . ?
C37 C32 P2 Ru1 161.26(11) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C39 C38 C43 C42 -0.8(3) . . . . ?
C39 C38 P2 C32 -88.85(14) . . . . ?
C39 C38 P2 C44 162.69(13) . . . . ?
C39 C38 P2 Ru1 40.81(14) . . . . ?
C39 C40 C41 C42 -0.7(3) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C41 C42 C43 C38 0.9(3) . . . . ?
C43 C38 C39 C40 0.0(3) . . . . ?
C43 C38 P2 C32 82.06(15) . . . . ?
C43 C38 P2 C44 -26.40(16) . . . . ?
C43 C38 P2 Ru1 -148.28(13) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C45 C44 C49 C48 -0.8(2) . . . . ?
C45 C44 P2 C32 -152.82(13) . . . . ?
C45 C44 P2 C38 -49.39(15) . . . . ?
C45 C44 P2 Ru1 71.60(14) . . . . ?
C45 C46 C47 C48 -0.7(3) . . . . ?
C46 C47 C48 C49 0.6(3) . . . . ?
C47 C48 C49 C44 0.1(2) . . . . ?
C49 C44 C45 C46 0.7(2) . . . . ?
C49 C44 P2 C32 36.63(14) . . . . ?
C49 C44 P2 C38 140.06(13) . . . . ?
C49 C44 P2 Ru1 -98.95(13) . . . . ?
F1 C7 C8 C9 175.39(16) . . . . ?
F1 C7 C8 C13 -5.9(2) . . . . ?
P1 C14 C15 C16 174.47(13) . . . . ?
P1 C14 C19 C18 -174.93(14) . . . . ?
P1 C20 C21 C22 -178.85(13) . . . . ?
P1 C20 C25 C24 178.52(13) . . . . ?
P1 C26 C27 C28 179.48(13) . . . . ?
P1 C26 C31 C30 -178.74(13) . . . . ?
P2 C32 C33 C34 -173.73(13) . . . . ?
P2 C32 C37 C36 174.96(13) . . . . ?
P2 C38 C39 C40 171.18(13) . . . . ?
P2 C38 C43 C42 -171.61(14) . . . . ?
P2 C44 C45 C46 -169.99(13) . . . . ?
P2 C44 C49 C48 169.95(12) . . . . ?
Ru1 C1 C2 C3 -62.79(11) . . . . ?
Ru1 C1 C5 C4 63.98(11) . . . . ?
Ru1 C2 C3 C4 -63.09(11) . . . . ?
Ru1 C3 C4 C5 -62.14(11) . . . . ?
Ru1 C4 C5 C1 -64.10(11) . . . . ?
Ru1 C6 C7 C8 -123.6(5) . . . . ?
Ru1 C6 C7 F1 53.4(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 3 0.1882 0.0000 1.0001 3.0000 0.0530 -0.0046 0.0740
1 -2 0 0.1029 1.0000 -1.9999 -0.0001 -0.0211 0.0780 -0.0142
1 1 -2 0.1113 0.9999 1.0000 -2.0001 -0.0715 -0.0306 0.0027
-1 -2 3 0.1300 -0.9999 -1.9999 3.0001 0.0947 0.0697 -0.0022
2 0 0 0.1100 1.9999 0.0001 -0.0002 -0.0587 0.0341 0.0439
0 1 -3 0.0942 -0.0000 0.9999 -3.0000 -0.0612 -0.0563 -0.0378
1 -2 2 0.1152 1.0000 -1.9999 1.9999 0.0169 0.0952 0.0230
-1 2 -2 0.1140 -1.0000 1.9999 -1.9999 -0.0169 -0.0952 -0.0230
1 -2 -3 0.0928 1.0000 -2.0000 -3.0001 -0.0782 0.0522 -0.0701
1 1 2 0.1853 1.0000 1.0001 1.9999 0.0046 0.0038 0.0773
-2 0 1 0.1371 -1.9999 -0.0000 1.0002 0.0777 -0.0255 -0.0252
-2 1 3 0.1650 -1.9999 1.0000 3.0002 0.1117 -0.0387 0.0301
0 -3 0 0.0964 0.0000 -3.0000 -0.0000 0.0123 0.0914 -0.0543
0 3 0 0.0675 -0.0000 3.0000 0.0000 -0.0123 -0.0914 0.0543
-2 -3 2 0.1065 -1.9999 -3.0000 2.0002 0.1091 0.0745 -0.0608

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'oil on loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[5a]BF4
_database_code_depnum_ccdc_archive 'CCDC 1040312'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H40 F3 P2 Ru, C H2 Cl2, B F4'
_chemical_formula_sum            'C51 H42 B Cl2 F7 P2 Ru'
_chemical_formula_weight         1032.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H40 F7 B1 P2 Ru1'
_chemical_oxdiff_usercomment     LucyM-164
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.8473(4)
_cell_length_b                   14.6795(3)
_cell_length_c                   35.2252(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9228.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10017
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      31.8300
_cell_measurement_theta_min      3.1760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.2616
_exptl_crystal_size_mid          0.1943
_exptl_crystal_size_min          0.1582
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28548
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0112153000
_diffrn_orient_matrix_UB_12      0.0412558000
_diffrn_orient_matrix_UB_13      0.0088243000
_diffrn_orient_matrix_UB_21      -0.0206736000
_diffrn_orient_matrix_UB_22      0.0119677000
_diffrn_orient_matrix_UB_23      -0.0164607000
_diffrn_orient_matrix_UB_31      -0.0320249000
_diffrn_orient_matrix_UB_32      -0.0221586000
_diffrn_orient_matrix_UB_33      0.0075219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11009
_reflns_number_total             13431
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         13431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²+12.2802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 The tetrafluoroborate anion was disordered with three of the fluorines each
 modelled in two positions with refined occupancies of 0.903:0.097(4).

The dichloromethane of crystallisation was also disordered with one of the chlorines
modelled in two position with refined occupancies of 0.663:0.337(3).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl2A)
Uanis(F5) = Uanis(F6A)
Uanis(F5A) = Uanis(F7)
3. Others
 Sof(H51C)=Sof(H51D)=Sof(Cl2A)=1-FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(Cl2)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=1-FVAR(2)
 Sof(F5)=Sof(F6)=Sof(F7)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C51(H51C,H51D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.62132(13) 0.07936(16) 0.11749(7) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.6060 0.0377 0.1358 0.023 Uiso 1 1 calc R . . . .
C2 C 0.59604(12) 0.08362(16) 0.07931(7) 0.0188(5) Uani 1 1 d . . . . .
H2 H 0.5621 0.0440 0.0680 0.023 Uiso 1 1 calc R . . . .
C3 C 0.63123(12) 0.15824(17) 0.06155(7) 0.0187(5) Uani 1 1 d . . . . .
H3 H 0.6234 0.1775 0.0367 0.022 Uiso 1 1 calc R . . . .
C4 C 0.68115(12) 0.19913(16) 0.08837(7) 0.0177(5) Uani 1 1 d . . . . .
H4 H 0.7123 0.2487 0.0839 0.021 Uiso 1 1 calc R . . . .
C5 C 0.67465(12) 0.15110(16) 0.12248(7) 0.0186(5) Uani 1 1 d . . . . .
H5 H 0.7007 0.1637 0.1447 0.022 Uiso 1 1 calc R . . . .
C6 C 0.46283(12) 0.16963(15) 0.11505(6) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.39822(12) 0.12792(16) 0.12178(7) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.32930(13) 0.15159(18) 0.10053(8) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.39386(12) 0.05466(16) 0.15123(7) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.43744(13) -0.02318(18) 0.14763(8) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.4681 -0.0303 0.1265 0.028 Uiso 1 1 calc R . . . .
C11 C 0.43564(15) -0.09073(19) 0.17545(9) 0.0314(6) Uani 1 1 d . . . . .
H11 H 0.4646 -0.1430 0.1728 0.038 Uiso 1 1 calc R . . . .
C12 C 0.39056(16) -0.0795(2) 0.20700(9) 0.0371(7) Uani 1 1 d . . . . .
H12 H 0.3897 -0.1241 0.2257 0.045 Uiso 1 1 calc R . . . .
C13 C 0.34700(15) -0.0029(2) 0.21091(8) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.3162 0.0035 0.2320 0.041 Uiso 1 1 calc R . . . .
C14 C 0.34876(14) 0.06516(19) 0.18344(8) 0.0256(5) Uani 1 1 d . . . . .
H14 H 0.3200 0.1175 0.1865 0.031 Uiso 1 1 calc R . . . .
C15 C 0.47075(12) 0.30896(16) 0.03027(6) 0.0155(4) Uani 1 1 d . . . . .
C16 C 0.45836(13) 0.21896(17) 0.01974(7) 0.0205(5) Uani 1 1 d . . . . .
H16 H 0.4790 0.1719 0.0340 0.025 Uiso 1 1 calc R . . . .
C17 C 0.41500(14) 0.19903(19) -0.01217(8) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.4069 0.1387 -0.0191 0.033 Uiso 1 1 calc R . . . .
C18 C 0.38407(14) 0.2679(2) -0.03353(8) 0.0282(6) Uani 1 1 d . . . . .
H18 H 0.3554 0.2540 -0.0548 0.034 Uiso 1 1 calc R . . . .
C19 C 0.39576(14) 0.3582(2) -0.02321(7) 0.0270(6) Uani 1 1 d . . . . .
H19 H 0.3746 0.4049 -0.0375 0.032 Uiso 1 1 calc R . . . .
C20 C 0.43892(13) 0.37855(18) 0.00838(7) 0.0209(5) Uani 1 1 d . . . . .
H20 H 0.4468 0.4391 0.0151 0.025 Uiso 1 1 calc R . . . .
C21 C 0.61424(12) 0.38564(16) 0.04849(7) 0.0170(4) Uani 1 1 d . . . . .
C22 C 0.62299(13) 0.38819(17) 0.00908(7) 0.0208(5) Uani 1 1 d . . . . .
H22 H 0.5848 0.3672 -0.0066 0.025 Uiso 1 1 calc R . . . .
C23 C 0.68867(14) 0.4221(2) -0.00668(9) 0.0318(6) Uani 1 1 d . . . . .
H23 H 0.6942 0.4235 -0.0329 0.038 Uiso 1 1 calc R . . . .
C24 C 0.74581(15) 0.4537(2) 0.01613(9) 0.0366(7) Uani 1 1 d . . . . .
H24 H 0.7892 0.4772 0.0053 0.044 Uiso 1 1 calc R . . . .
C25 C 0.73834(14) 0.45028(19) 0.05524(9) 0.0315(6) Uani 1 1 d . . . . .
H25 H 0.7770 0.4709 0.0707 0.038 Uiso 1 1 calc R . . . .
C26 C 0.67344(13) 0.41620(17) 0.07131(8) 0.0228(5) Uani 1 1 d . . . . .
H26 H 0.6690 0.4135 0.0976 0.027 Uiso 1 1 calc R . . . .
C27 C 0.48124(13) 0.43917(15) 0.08969(7) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.40286(14) 0.43771(18) 0.09216(7) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.3765 0.3868 0.0839 0.028 Uiso 1 1 calc R . . . .
C29 C 0.36453(16) 0.5118(2) 0.10692(8) 0.0321(6) Uani 1 1 d . . . . .
H29 H 0.3126 0.5098 0.1090 0.038 Uiso 1 1 calc R . . . .
C30 C 0.40285(18) 0.5887(2) 0.11864(9) 0.0370(7) Uani 1 1 d . . . . .
H30 H 0.3768 0.6384 0.1283 0.044 Uiso 1 1 calc R . . . .
C31 C 0.47973(18) 0.59153(19) 0.11587(9) 0.0358(7) Uani 1 1 d . . . . .
H31 H 0.5056 0.6434 0.1235 0.043 Uiso 1 1 calc R . . . .
C32 C 0.51903(15) 0.51678(17) 0.10166(7) 0.0249(5) Uani 1 1 d . . . . .
H32 H 0.5710 0.5189 0.1002 0.030 Uiso 1 1 calc R . . . .
C33 C 0.45805(12) 0.28981(16) 0.19274(7) 0.0162(4) Uani 1 1 d . . . . .
C34 C 0.39689(13) 0.31880(16) 0.17132(7) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.4015 0.3242 0.1451 0.024 Uiso 1 1 calc R . . . .
C35 C 0.32921(14) 0.33966(18) 0.18860(8) 0.0257(6) Uani 1 1 d . . . . .
H35 H 0.2888 0.3591 0.1740 0.031 Uiso 1 1 calc R . . . .
C36 C 0.32175(14) 0.33161(18) 0.22746(8) 0.0285(6) Uani 1 1 d . . . . .
H36 H 0.2766 0.3465 0.2391 0.034 Uiso 1 1 calc R . . . .
C37 C 0.38148(15) 0.30133(18) 0.24919(8) 0.0289(6) Uani 1 1 d . . . . .
H37 H 0.3760 0.2948 0.2753 0.035 Uiso 1 1 calc R . . . .
C38 C 0.44971(14) 0.28059(17) 0.23200(7) 0.0211(5) Uani 1 1 d . . . . .
H38 H 0.4898 0.2606 0.2467 0.025 Uiso 1 1 calc R . . . .
C39 C 0.59383(12) 0.19665(15) 0.20453(6) 0.0151(4) Uani 1 1 d . . . . .
C40 C 0.65334(13) 0.22050(16) 0.22768(7) 0.0201(5) Uani 1 1 d . . . . .
H40 H 0.6753 0.2777 0.2252 0.024 Uiso 1 1 calc R . . . .
C41 C 0.68057(15) 0.15959(18) 0.25460(8) 0.0295(6) Uani 1 1 d . . . . .
H41 H 0.7205 0.1763 0.2701 0.035 Uiso 1 1 calc R . . . .
C42 C 0.64857(15) 0.07424(18) 0.25848(8) 0.0283(6) Uani 1 1 d . . . . .
H42 H 0.6667 0.0339 0.2767 0.034 Uiso 1 1 calc R . . . .
C43 C 0.58967(14) 0.04906(17) 0.23528(7) 0.0237(5) Uani 1 1 d . . . . .
H43 H 0.5683 -0.0084 0.2377 0.028 Uiso 1 1 calc R . . . .
C44 C 0.56235(13) 0.10992(17) 0.20830(7) 0.0205(5) Uani 1 1 d . . . . .
H44 H 0.5228 0.0927 0.1927 0.025 Uiso 1 1 calc R . . . .
C45 C 0.59464(12) 0.38468(15) 0.17827(6) 0.0149(4) Uani 1 1 d . . . . .
C46 C 0.67134(13) 0.39507(16) 0.17079(7) 0.0191(5) Uani 1 1 d . . . . .
H46 H 0.6993 0.3456 0.1624 0.023 Uiso 1 1 calc R . . . .
C47 C 0.70570(14) 0.47892(18) 0.17592(7) 0.0246(5) Uani 1 1 d . . . . .
H47 H 0.7568 0.4850 0.1715 0.029 Uiso 1 1 calc R . . . .
C48 C 0.66440(15) 0.55364(18) 0.18759(8) 0.0284(6) Uani 1 1 d . . . . .
H48 H 0.6873 0.6101 0.1905 0.034 Uiso 1 1 calc R . . . .
C49 C 0.58840(15) 0.54353(17) 0.19487(8) 0.0275(6) Uani 1 1 d . . . . .
H49 H 0.5604 0.5935 0.2027 0.033 Uiso 1 1 calc R . . . .
C50 C 0.55399(13) 0.46002(17) 0.19055(7) 0.0205(5) Uani 1 1 d . . . . .
H50 H 0.5032 0.4540 0.1959 0.025 Uiso 1 1 calc R . . . .
F1 F 0.27137(8) 0.17191(12) 0.12345(5) 0.0349(4) Uani 1 1 d . . . . .
F2 F 0.33818(8) 0.22388(13) 0.07774(5) 0.0415(5) Uani 1 1 d . . . . .
F3 F 0.30510(9) 0.08278(13) 0.07884(5) 0.0399(4) Uani 1 1 d . . . . .
P1 P 0.52975(3) 0.33901(4) 0.07090(2) 0.01246(11) Uani 1 1 d . . . . .
P2 P 0.54982(3) 0.27408(4) 0.17032(2) 0.01190(11) Uani 1 1 d . . . . .
Ru1 Ru 0.55873(2) 0.21079(2) 0.10926(2) 0.01015(4) Uani 1 1 d . . . . .
C51 C 0.4144(2) 0.8476(3) 0.05954(11) 0.0589(11) Uani 1 1 d . . . . .
H51A H 0.4496 0.8007 0.0520 0.071 Uiso 0.663(3) 1 calc R . P A 1
H51B H 0.4205 0.8585 0.0865 0.071 Uiso 0.663(3) 1 calc R . P A 1
H51C H 0.4338 0.7976 0.0444 0.071 Uiso 0.337(3) 1 calc R . P A 2
H51D H 0.4443 0.8500 0.0825 0.071 Uiso 0.337(3) 1 calc R . P A 2
Cl1 Cl 0.43265(4) 0.94947(5) 0.03391(2) 0.03719(17) Uani 1 1 d . . . . .
Cl2 Cl 0.32241(11) 0.81147(16) 0.05017(8) 0.0768(6) Uani 0.663(3) 1 d . . P A 1
Cl2A Cl 0.3287(2) 0.8198(3) 0.07226(16) 0.0768(6) Uani 0.337(3) 1 d . . P A 2
B1 B 0.61743(17) -0.1744(2) 0.13746(9) 0.0254(6) Uani 1 1 d . . . . .
F4 F 0.62670(9) -0.10580(10) 0.16428(4) 0.0314(4) Uani 1 1 d . . . . .
F5 F 0.57803(15) -0.24449(14) 0.15516(7) 0.0540(7) Uani 0.903(4) 1 d . . P B 1
F5A F 0.5605(15) -0.1818(18) 0.1151(7) 0.0442(7) Uani 0.097(4) 1 d . . P B 2
F6 F 0.68473(13) -0.2057(2) 0.12456(8) 0.0538(8) Uani 0.903(4) 1 d . . P B 1
F6A F 0.6334(15) -0.2590(14) 0.1508(7) 0.0540(7) Uani 0.097(4) 1 d . . P B 2
F7 F 0.57419(14) -0.14065(19) 0.10759(7) 0.0442(7) Uani 0.903(4) 1 d . . P B 1
F7A F 0.6829(10) -0.1513(14) 0.1139(5) 0.026(4) Uani 0.097(4) 1 d . . P B 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
C1 C2 1.420(3) . ?
C1 C5 1.430(3) . ?
C1 Ru1 2.248(2) . ?
C2 C3 1.409(3) . ?
C2 Ru1 2.245(2) . ?
C3 C4 1.431(3) . ?
C3 Ru1 2.257(2) . ?
C4 C5 1.398(3) . ?
C4 Ru1 2.312(2) . ?
C5 Ru1 2.295(2) . ?
C6 C7 1.327(3) . ?
C6 Ru1 1.826(2) . ?
C7 C8 1.481(3) . ?
C7 C9 1.496(3) . ?
C8 F1 1.345(3) . ?
C8 F2 1.340(3) . ?
C8 F3 1.338(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.394(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.391(4) . ?
C15 C16 1.390(3) . ?
C15 C20 1.400(3) . ?
C15 P1 1.831(2) . ?
C16 C17 1.396(3) . ?
C17 C18 1.375(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.386(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.401(3) . ?
C21 P1 1.834(2) . ?
C22 C23 1.389(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.383(3) . ?
C27 C28 1.402(3) . ?
C27 C32 1.389(3) . ?
C27 P1 1.830(2) . ?
C28 C29 1.386(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.376(4) . ?
C31 C32 1.395(4) . ?
C33 C34 1.393(3) . ?
C33 C38 1.397(3) . ?
C33 P2 1.833(2) . ?
C34 C35 1.387(3) . ?
C35 C36 1.380(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.394(3) . ?
C39 C40 1.384(3) . ?
C39 C44 1.398(3) . ?
C39 P2 1.833(2) . ?
C40 C41 1.391(3) . ?
C41 C42 1.384(4) . ?
C42 C43 1.382(4) . ?
C43 C44 1.392(3) . ?
C45 C46 1.402(3) . ?
C45 C50 1.392(3) . ?
C45 P2 1.831(2) . ?
C46 C47 1.387(3) . ?
C47 C48 1.384(4) . ?
C48 C49 1.388(4) . ?
C49 C50 1.380(3) . ?
P1 Ru1 2.3740(6) . ?
P2 Ru1 2.3483(6) . ?
C51 Cl1 1.777(4) . ?
C51 Cl2 1.756(4) . ?
C51 Cl2A 1.645(5) . ?
B1 F4 1.390(3) . ?
B1 F5 1.394(4) . ?
B1 F5A 1.29(2) . ?
B1 F6 1.364(4) . ?
B1 F6A 1.36(2) . ?
B1 F7 1.396(4) . ?
B1 F7A 1.473(17) . ?

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
C2 C1 C5 107.2(2) . . ?
C2 C1 Ru1 71.47(13) . . ?
C5 C1 Ru1 73.42(13) . . ?
C1 C2 Ru1 71.68(13) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 Ru1 72.21(13) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 Ru1 71.31(13) . . ?
C4 C3 Ru1 73.85(13) . . ?
C3 C4 Ru1 69.68(12) . . ?
C5 C4 C3 107.7(2) . . ?
C5 C4 Ru1 71.66(12) . . ?
C1 C5 Ru1 69.89(12) . . ?
C4 C5 C1 108.7(2) . . ?
C4 C5 Ru1 73.01(13) . . ?
C7 C6 Ru1 170.72(19) . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 C9 120.1(2) . . ?
C8 C7 C9 118.4(2) . . ?
F1 C8 C7 112.8(2) . . ?
F2 C8 C7 113.0(2) . . ?
F2 C8 F1 106.0(2) . . ?
F3 C8 C7 112.3(2) . . ?
F3 C8 F1 105.19(19) . . ?
F3 C8 F2 107.1(2) . . ?
C10 C9 C7 120.0(2) . . ?
C10 C9 C14 119.1(2) . . ?
C14 C9 C7 120.9(2) . . ?
C9 C10 C11 120.6(2) . . ?
C12 C11 C10 119.6(3) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C14 120.3(3) . . ?
C13 C14 C9 119.9(3) . . ?
C16 C15 C20 118.8(2) . . ?
C16 C15 P1 121.95(18) . . ?
C20 C15 P1 119.22(18) . . ?
C15 C16 C17 120.2(2) . . ?
C18 C17 C16 120.6(2) . . ?
C17 C18 C19 119.8(2) . . ?
C20 C19 C18 119.9(2) . . ?
C19 C20 C15 120.7(2) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 P1 121.95(18) . . ?
C26 C21 P1 119.50(19) . . ?
C23 C22 C21 120.1(2) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 119.8(2) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 120.8(3) . . ?
C28 C27 P1 118.83(18) . . ?
C32 C27 C28 118.6(2) . . ?
C32 C27 P1 122.61(18) . . ?
C29 C28 C27 120.3(2) . . ?
C30 C29 C28 120.6(3) . . ?
C31 C30 C29 119.7(3) . . ?
C30 C31 C32 120.2(3) . . ?
C27 C32 C31 120.6(2) . . ?
C34 C33 C38 118.8(2) . . ?
C34 C33 P2 120.34(18) . . ?
C38 C33 P2 120.62(18) . . ?
C35 C34 C33 120.8(2) . . ?
C36 C35 C34 120.0(3) . . ?
C35 C36 C37 120.1(2) . . ?
C36 C37 C38 120.1(3) . . ?
C37 C38 C33 120.1(2) . . ?
C40 C39 C44 118.9(2) . . ?
C40 C39 P2 124.00(17) . . ?
C44 C39 P2 117.07(17) . . ?
C39 C40 C41 120.5(2) . . ?
C42 C41 C40 120.3(2) . . ?
C43 C42 C41 119.8(2) . . ?
C42 C43 C44 119.9(2) . . ?
C43 C44 C39 120.6(2) . . ?
C46 C45 P2 119.61(17) . . ?
C50 C45 C46 118.7(2) . . ?
C50 C45 P2 121.62(17) . . ?
C47 C46 C45 120.2(2) . . ?
C48 C47 C46 120.4(2) . . ?
C47 C48 C49 119.4(2) . . ?
C50 C49 C48 120.6(2) . . ?
C49 C50 C45 120.6(2) . . ?
C15 P1 C21 103.09(11) . . ?
C15 P1 Ru1 112.29(8) . . ?
C21 P1 Ru1 111.20(7) . . ?
C27 P1 C15 101.79(10) . . ?
C27 P1 C21 104.16(11) . . ?
C27 P1 Ru1 122.28(8) . . ?
C33 P2 C39 100.24(10) . . ?
C33 P2 Ru1 120.33(8) . . ?
C39 P2 Ru1 109.13(7) . . ?
C45 P2 C33 102.29(10) . . ?
C45 P2 C39 105.19(10) . . ?
C45 P2 Ru1 117.46(7) . . ?
C1 Ru1 C3 61.17(9) . . ?
C1 Ru1 C4 60.52(8) . . ?
C1 Ru1 C5 36.69(9) . . ?
C1 Ru1 P1 149.55(6) . . ?
C1 Ru1 P2 104.77(7) . . ?
C2 Ru1 C1 36.84(9) . . ?
C2 Ru1 C3 36.48(9) . . ?
C2 Ru1 C4 60.57(8) . . ?
C2 Ru1 C5 60.69(8) . . ?
C2 Ru1 P1 117.15(7) . . ?
C2 Ru1 P2 141.20(7) . . ?
C3 Ru1 C4 36.47(8) . . ?
C3 Ru1 C5 60.25(8) . . ?
C3 Ru1 P1 88.40(6) . . ?
C3 Ru1 P2 148.88(6) . . ?
C4 Ru1 P1 94.79(6) . . ?
C4 Ru1 P2 112.63(6) . . ?
C5 Ru1 C4 35.33(8) . . ?
C5 Ru1 P1 127.94(6) . . ?
C5 Ru1 P2 91.50(6) . . ?
C6 Ru1 C1 99.63(9) . . ?
C6 Ru1 C2 93.17(9) . . ?
C6 Ru1 C3 120.48(9) . . ?
C6 Ru1 C4 153.72(9) . . ?
C6 Ru1 C5 134.09(9) . . ?
C6 Ru1 P1 96.99(7) . . ?
C6 Ru1 P2 88.00(7) . . ?
P2 Ru1 P1 101.13(2) . . ?
Cl2 C51 Cl1 109.3(2) . . ?
Cl2A C51 Cl1 121.2(3) . . ?
F4 B1 F5 106.9(2) . . ?
F4 B1 F7 108.8(2) . . ?
F4 B1 F7A 97.0(7) . . ?
F5 B1 F7 108.7(3) . . ?
F5A B1 F4 124.7(11) . . ?
F5A B1 F6A 107.4(15) . . ?
F5A B1 F7A 107.5(14) . . ?
F6 B1 F4 111.5(3) . . ?
F6 B1 F5 110.1(3) . . ?
F6 B1 F7 110.8(3) . . ?
F6A B1 F4 113.7(10) . . ?
F6A B1 F7A 103.7(13) . . ?

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 C2 C3 C4 2.2(2) . . . . ?
C1 C2 C3 Ru1 -63.05(16) . . . . ?
C2 C1 C5 C4 0.9(3) . . . . ?
C2 C1 C5 Ru1 63.95(15) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C2 C3 C4 Ru1 -63.54(15) . . . . ?
C3 C4 C5 C1 0.5(3) . . . . ?
C3 C4 C5 Ru1 -60.66(15) . . . . ?
C5 C1 C2 C3 -1.9(2) . . . . ?
C5 C1 C2 Ru1 -65.25(15) . . . . ?
C6 C7 C8 F1 -126.8(2) . . . . ?
C6 C7 C8 F2 -6.7(4) . . . . ?
C6 C7 C8 F3 114.6(3) . . . . ?
C6 C7 C9 C10 -60.1(3) . . . . ?
C6 C7 C9 C14 117.0(3) . . . . ?
C7 C9 C10 C11 178.0(2) . . . . ?
C7 C9 C14 C13 -178.4(2) . . . . ?
C8 C7 C9 C10 119.4(3) . . . . ?
C8 C7 C9 C14 -63.4(3) . . . . ?
C9 C7 C8 F1 53.6(3) . . . . ?
C9 C7 C8 F2 173.8(2) . . . . ?
C9 C7 C8 F3 -65.0(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C9 C14 C13 -1.3(4) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C9 1.4(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C15 C20 C19 0.1(4) . . . . ?
C16 C15 P1 C21 107.7(2) . . . . ?
C16 C15 P1 C27 -144.6(2) . . . . ?
C16 C15 P1 Ru1 -12.1(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C20 C15 P1 C21 -70.3(2) . . . . ?
C20 C15 P1 C27 37.4(2) . . . . ?
C20 C15 P1 Ru1 169.90(16) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C21 C26 C25 1.6(4) . . . . ?
C22 C21 P1 C15 -2.6(2) . . . . ?
C22 C21 P1 C27 -108.5(2) . . . . ?
C22 C21 P1 Ru1 117.97(19) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
C26 C21 P1 C15 -179.75(19) . . . . ?
C26 C21 P1 C27 74.3(2) . . . . ?
C26 C21 P1 Ru1 -59.2(2) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
C28 C27 P1 C15 42.9(2) . . . . ?
C28 C27 P1 C21 149.87(19) . . . . ?
C28 C27 P1 Ru1 -83.2(2) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 C27 0.8(4) . . . . ?
C32 C27 C28 C29 -1.2(4) . . . . ?
C32 C27 P1 C15 -137.1(2) . . . . ?
C32 C27 P1 C21 -30.1(2) . . . . ?
C32 C27 P1 Ru1 96.8(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C33 C38 C37 -0.8(4) . . . . ?
C34 C33 P2 C39 -158.66(19) . . . . ?
C34 C33 P2 C45 93.2(2) . . . . ?
C34 C33 P2 Ru1 -39.2(2) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C35 C36 C37 C38 1.2(4) . . . . ?
C36 C37 C38 C33 -0.3(4) . . . . ?
C38 C33 C34 C35 1.1(4) . . . . ?
C38 C33 P2 C39 26.9(2) . . . . ?
C38 C33 P2 C45 -81.3(2) . . . . ?
C38 C33 P2 Ru1 146.32(17) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C39 C44 C43 1.0(4) . . . . ?
C40 C39 P2 C33 -111.6(2) . . . . ?
C40 C39 P2 C45 -5.8(2) . . . . ?
C40 C39 P2 Ru1 121.09(19) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C42 C43 C44 C39 -0.2(4) . . . . ?
C44 C39 C40 C41 -0.9(4) . . . . ?
C44 C39 P2 C33 65.3(2) . . . . ?
C44 C39 P2 C45 171.15(18) . . . . ?
C44 C39 P2 Ru1 -61.99(19) . . . . ?
C45 C46 C47 C48 -1.5(4) . . . . ?
C46 C45 C50 C49 0.7(4) . . . . ?
C46 C45 P2 C33 169.17(19) . . . . ?
C46 C45 P2 C39 64.8(2) . . . . ?
C46 C45 P2 Ru1 -56.8(2) . . . . ?
C46 C47 C48 C49 1.3(4) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
C48 C49 C50 C45 -1.0(4) . . . . ?
C50 C45 C46 C47 0.5(4) . . . . ?
C50 C45 P2 C33 -12.8(2) . . . . ?
C50 C45 P2 C39 -117.1(2) . . . . ?
C50 C45 P2 Ru1 121.30(19) . . . . ?
P1 C15 C16 C17 -177.89(19) . . . . ?
P1 C15 C20 C19 178.13(19) . . . . ?
P1 C21 C22 C23 -178.4(2) . . . . ?
P1 C21 C26 C25 178.9(2) . . . . ?
P1 C27 C28 C29 178.8(2) . . . . ?
P1 C27 C32 C31 -179.9(2) . . . . ?
P2 C33 C34 C35 -173.51(19) . . . . ?
P2 C33 C38 C37 173.73(19) . . . . ?
P2 C39 C40 C41 175.9(2) . . . . ?
P2 C39 C44 C43 -176.1(2) . . . . ?
P2 C45 C46 C47 178.64(19) . . . . ?
P2 C45 C50 C49 -177.4(2) . . . . ?
Ru1 C1 C2 C3 63.38(16) . . . . ?
Ru1 C1 C5 C4 -63.09(16) . . . . ?
Ru1 C2 C3 C4 65.20(15) . . . . ?
Ru1 C3 C4 C5 61.93(16) . . . . ?
Ru1 C4 C5 C1 61.11(15) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 3 0.0791 1.0027 -0.0013 2.9984 0.0152 -0.0701 -0.0095
-1 0 -3 0.0791 -1.0027 0.0013 -2.9984 -0.0152 0.0701 0.0095
-1 -3 0 0.0976 -1.0020 -3.0006 -0.0002 -0.1126 -0.0152 0.0986
1 3 0 0.0896 1.0020 3.0006 0.0002 0.1126 0.0152 -0.0986
1 0 -1 0.0998 0.9990 0.0011 -0.9996 -0.0200 -0.0042 -0.0395
-1 0 2 0.0798 -0.9980 -0.0018 1.9992 0.0288 -0.0123 0.0470
1 0 -2 0.0856 0.9980 0.0018 -1.9992 -0.0288 0.0123 -0.0470
0 0 -1 0.0777 -0.0009 0.0006 -0.9995 -0.0088 0.0165 -0.0075
#end
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[3d]PF6
_database_code_depnum_ccdc_archive 'CCDC 1419777'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2015-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C47 H44 F P2 Ru, F6 P'
_chemical_formula_sum            'C47 H44 F7 P3 Ru'
_chemical_formula_weight         935.80
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H44 F7 P3 Ru'
_chemical_oxdiff_usercomment     'Lewis lmh-3-69.01'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.68817(16)
_cell_length_b                   16.2081(2)
_cell_length_c                   21.9269(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4153.91(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25659
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      31.7360
_cell_measurement_theta_min      3.7000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2652
_exptl_crystal_size_mid          0.1693
_exptl_crystal_size_min          0.1595
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46730
_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         30.032
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   87.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  178.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00    7.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega  -39.00   21.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -57.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  -99.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797   37.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  9 omega -103.00  -78.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1047  178.0000   60.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0003821000
_diffrn_orient_matrix_UB_12      0.0417348000
_diffrn_orient_matrix_UB_13      0.0097206000
_diffrn_orient_matrix_UB_21      0.0173111000
_diffrn_orient_matrix_UB_22      0.0127116000
_diffrn_orient_matrix_UB_23      -0.0295361000
_diffrn_orient_matrix_UB_31      -0.0581694000
_diffrn_orient_matrix_UB_32      0.0035042000
_diffrn_orient_matrix_UB_33      -0.0088884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11692
_reflns_number_total             12128
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 5152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         12128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0532
_refine_special_details          
;
The PF6 anion was disorder by rotation about the F2-F7 axis.  F3-F6 were
each modelled in two positions with refined occupancies of 0.61:0.39(2).
For the disordered fluorines, the ADP of the trans fluorines were
constrained to be equal, e.g. F3a & F5a.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F6B) = Uanis(F4B)
Uanis(F6A) = Uanis(F4A)
Uanis(F5A) = Uanis(F3A)
Uanis(F5B) = Uanis(F3B)
3. Others
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.00099(19) 0.39259(15) 0.13066(11) 0.0200(5) Uani 1 1 d . . . . .
H1 H -0.0287 0.3866 0.0916 0.024 Uiso 1 1 calc R . . . .
C2 C 0.0595(2) 0.33128(15) 0.16420(12) 0.0206(5) Uani 1 1 d . . . . .
H2 H 0.0751 0.2778 0.1512 0.025 Uiso 1 1 calc R . . . .
C3 C 0.09024(19) 0.36599(16) 0.22101(12) 0.0201(5) Uani 1 1 d . . . . .
H3 H 0.1305 0.3392 0.2518 0.024 Uiso 1 1 calc R . . . .
C4 C 0.04945(18) 0.44869(16) 0.22340(11) 0.0189(5) Uani 1 1 d . . . . .
H4 H 0.0570 0.4852 0.2559 0.023 Uiso 1 1 calc R . . . .
C5 C -0.00467(18) 0.46484(15) 0.16712(12) 0.0192(5) Uani 1 1 d . . . . .
H5 H -0.0384 0.5145 0.1558 0.023 Uiso 1 1 calc R . . . .
C6 C 0.24675(17) 0.38041(14) 0.08075(10) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.2710(2) 0.33584(14) 0.03232(10) 0.0153(4) Uani 1 1 d . . . . .
C8 C 0.35611(19) 0.26719(14) 0.02138(10) 0.0152(4) Uani 1 1 d . . . . .
C9 C 0.4449(2) 0.29636(16) -0.02613(12) 0.0231(5) Uani 1 1 d . . . . .
H9A H 0.4072 0.3070 -0.0642 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.5017 0.2542 -0.0318 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.4811 0.3459 -0.0119 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.2906(2) 0.19258(15) -0.00376(11) 0.0207(5) Uani 1 1 d . . . . .
H10A H 0.2332 0.1760 0.0250 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.3429 0.1478 -0.0104 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.2548 0.2073 -0.0416 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.4162(2) 0.24301(16) 0.08048(11) 0.0212(5) Uani 1 1 d . . . . .
H11A H 0.4528 0.2906 0.0977 0.032 Uiso 1 1 calc GR . . . .
H11B H 0.4726 0.2015 0.0721 0.032 Uiso 1 1 calc GR . . . .
H11C H 0.3610 0.2217 0.1088 0.032 Uiso 1 1 calc GR . . . .
C12 C 0.18855(18) 0.65610(13) 0.14222(11) 0.0158(4) Uani 1 1 d . . . . .
C13 C 0.2288(2) 0.73273(15) 0.12208(12) 0.0215(5) Uani 1 1 d . . . . .
H13 H 0.2628 0.7372 0.0839 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2182(2) 0.80200(15) 0.15885(12) 0.0251(5) Uani 1 1 d . . . . .
H14 H 0.2474 0.8523 0.1456 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1646(2) 0.79682(15) 0.21499(12) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.1574 0.8435 0.2393 0.028 Uiso 1 1 calc R . . . .
C16 C 0.1219(2) 0.72204(16) 0.23466(12) 0.0211(5) Uani 1 1 d . . . . .
H16 H 0.0844 0.7185 0.2720 0.025 Uiso 1 1 calc R . . . .
C17 C 0.13486(19) 0.65179(15) 0.19872(11) 0.0179(4) Uani 1 1 d . . . . .
H17 H 0.1073 0.6014 0.2127 0.021 Uiso 1 1 calc R . . . .
C18 C 0.06309(19) 0.57583(14) 0.04737(10) 0.0165(4) Uani 1 1 d . . . . .
C19 C 0.0303(2) 0.51358(16) 0.00665(12) 0.0205(5) Uani 1 1 d . . . . .
H19 H 0.0756 0.4667 0.0025 0.025 Uiso 1 1 calc R . . . .
C20 C -0.0695(2) 0.52133(17) -0.02764(13) 0.0253(5) Uani 1 1 d . . . . .
H20 H -0.0893 0.4805 -0.0555 0.030 Uiso 1 1 calc R . . . .
C21 C -0.1393(2) 0.58993(19) -0.02020(14) 0.0306(6) Uani 1 1 d . . . . .
H21 H -0.2071 0.5944 -0.0421 0.037 Uiso 1 1 calc R . . . .
C22 C -0.1077(2) 0.65138(19) 0.01978(15) 0.0303(6) Uani 1 1 d . . . . .
H22 H -0.1542 0.6976 0.0244 0.036 Uiso 1 1 calc R . . . .
C23 C -0.0069(2) 0.64515(16) 0.05346(12) 0.0230(5) Uani 1 1 d . . . . .
H23 H 0.0137 0.6873 0.0801 0.028 Uiso 1 1 calc R . . . .
C24 C 0.3095(2) 0.58369(13) 0.04107(10) 0.0158(4) Uani 1 1 d . . . . .
C25 C 0.4091(2) 0.62402(15) 0.06027(11) 0.0183(5) Uani 1 1 d . . . . .
H25 H 0.4159 0.6407 0.1007 0.022 Uiso 1 1 calc R . . . .
C26 C 0.4975(2) 0.63942(16) 0.01980(12) 0.0214(5) Uani 1 1 d . . . . .
H26 H 0.5620 0.6679 0.0329 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4904(2) 0.61290(18) -0.03970(13) 0.0270(6) Uani 1 1 d . . . . .
H27 H 0.5493 0.6241 -0.0670 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3956(2) 0.5697(2) -0.05839(13) 0.0382(7) Uani 1 1 d . . . . .
H28 H 0.3923 0.5492 -0.0980 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3043(2) 0.55623(19) -0.01877(12) 0.0303(6) Uani 1 1 d . . . . .
H29 H 0.2395 0.5286 -0.0325 0.036 Uiso 1 1 calc R . . . .
C30 C 0.34367(18) 0.53824(14) 0.25686(10) 0.0144(4) Uani 1 1 d . . . . .
C31 C 0.4032(2) 0.61122(15) 0.24581(11) 0.0186(5) Uani 1 1 d . . . . .
H31 H 0.4499 0.6156 0.2116 0.022 Uiso 1 1 calc R . . . .
C32 C 0.3928(2) 0.67731(16) 0.28567(13) 0.0233(5) Uani 1 1 d . . . . .
H32 H 0.4330 0.7258 0.2782 0.028 Uiso 1 1 calc R . . . .
C33 C 0.3233(2) 0.67130(16) 0.33618(12) 0.0253(5) Uani 1 1 d . . . . .
H33 H 0.3171 0.7157 0.3629 0.030 Uiso 1 1 calc R . . . .
C34 C 0.2625(2) 0.59935(17) 0.34748(12) 0.0233(5) Uani 1 1 d . . . . .
H34 H 0.2155 0.5956 0.3816 0.028 Uiso 1 1 calc R . . . .
C35 C 0.2720(2) 0.53334(16) 0.30799(11) 0.0192(5) Uani 1 1 d . . . . .
H35 H 0.2306 0.4854 0.3154 0.023 Uiso 1 1 calc R . . . .
C36 C 0.36884(19) 0.36262(15) 0.25595(10) 0.0160(4) Uani 1 1 d . . . . .
C37 C 0.33130(19) 0.28499(14) 0.23791(10) 0.0165(4) Uani 1 1 d . . . . .
H37 H 0.3012 0.2780 0.1990 0.020 Uiso 1 1 calc R . . . .
C38 C 0.3379(2) 0.21766(15) 0.27693(11) 0.0208(5) Uani 1 1 d . . . . .
H38 H 0.3114 0.1663 0.2644 0.025 Uiso 1 1 calc R . . . .
C39 C 0.3843(2) 0.22744(17) 0.33478(12) 0.0254(5) Uani 1 1 d . . . . .
H39 H 0.3872 0.1829 0.3615 0.030 Uiso 1 1 calc R . . . .
C40 C 0.4263(2) 0.30394(17) 0.35273(13) 0.0282(5) Uani 1 1 d . . . . .
H40 H 0.4593 0.3101 0.3911 0.034 Uiso 1 1 calc R . . . .
C41 C 0.4193(2) 0.37126(17) 0.31368(12) 0.0229(5) Uani 1 1 d . . . . .
H41 H 0.4481 0.4222 0.3258 0.027 Uiso 1 1 calc R . . . .
C42 C 0.48822(18) 0.46070(14) 0.16773(10) 0.0148(4) Uani 1 1 d . . . . .
C43 C 0.5856(2) 0.47334(16) 0.20437(12) 0.0214(5) Uani 1 1 d . . . . .
H43 H 0.5781 0.4767 0.2465 0.026 Uiso 1 1 calc R . . . .
C44 C 0.6930(2) 0.48080(17) 0.17768(12) 0.0246(5) Uani 1 1 d . . . . .
H44 H 0.7571 0.4894 0.2020 0.030 Uiso 1 1 calc R . . . .
C45 C 0.70489(19) 0.47537(17) 0.11473(12) 0.0225(5) Uani 1 1 d . . . . .
H45 H 0.7768 0.4811 0.0970 0.027 Uiso 1 1 calc R . . . .
C46 C 0.61024(19) 0.46157(15) 0.07832(11) 0.0190(5) Uani 1 1 d . . . . .
H46 H 0.6184 0.4571 0.0363 0.023 Uiso 1 1 calc R . . . .
C47 C 0.50200(18) 0.45435(14) 0.10509(10) 0.0156(4) Uani 1 1 d . . . . .
H47 H 0.4384 0.4452 0.0805 0.019 Uiso 1 1 calc R . . . .
F1 F 0.20789(13) 0.35437(10) -0.01932(7) 0.0241(3) Uani 1 1 d . . . . .
P1 P 0.19294(4) 0.56355(4) 0.09468(2) 0.01284(9) Uani 1 1 d . . . . .
P2 P 0.34874(4) 0.45120(3) 0.20440(2) 0.01210(11) Uani 1 1 d . . . . .
Ru1 Ru 0.18143(2) 0.43598(2) 0.14575(2) 0.01068(4) Uani 1 1 d . . . . .
F2 F -0.12902(16) 0.58424(13) 0.27272(8) 0.0403(5) Uani 1 1 d . . . . .
F3A F -0.0169(8) 0.5952(5) 0.3531(5) 0.0461(13) Uani 0.61(2) 1 d . . P A 1
F3B F -0.0107(12) 0.5749(13) 0.3528(7) 0.054(3) Uani 0.39(2) 1 d . . P A 2
F4A F -0.1902(6) 0.6536(3) 0.3521(3) 0.0367(11) Uani 0.61(2) 1 d . . P A 1
F4B F -0.1607(17) 0.6602(5) 0.3639(8) 0.069(3) Uani 0.39(2) 1 d . . P A 2
F5A F -0.2685(6) 0.5297(5) 0.3347(3) 0.0461(13) Uani 0.61(2) 1 d . . P A 1
F5B F -0.2813(7) 0.5620(14) 0.3313(4) 0.054(3) Uani 0.39(2) 1 d . . P A 2
F6A F -0.0938(6) 0.4719(3) 0.3360(3) 0.0367(11) Uani 0.61(2) 1 d . . P A 1
F6B F -0.1310(18) 0.4748(5) 0.3235(8) 0.069(3) Uani 0.39(2) 1 d . . P A 2
F7 F -0.15915(17) 0.54447(12) 0.41424(8) 0.0427(5) Uani 1 1 d . . . . .
P3 P -0.14428(5) 0.56436(4) 0.34357(3) 0.01648(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.413(3) . ?
C1 C5 1.419(4) . ?
C1 Ru1 2.248(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(4) . ?
C2 Ru1 2.252(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.424(3) . ?
C3 Ru1 2.268(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(3) . ?
C4 Ru1 2.307(2) . ?
C5 H5 0.9300 . ?
C5 Ru1 2.274(2) . ?
C6 C7 1.315(3) . ?
C6 Ru1 1.851(2) . ?
C7 C8 1.512(3) . ?
C7 F1 1.384(3) . ?
C8 C9 1.545(3) . ?
C8 C10 1.534(3) . ?
C8 C11 1.525(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.400(3) . ?
C12 C17 1.391(3) . ?
C12 P1 1.827(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(3) . ?
C18 C23 1.396(3) . ?
C18 P1 1.849(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(3) . ?
C24 C29 1.387(3) . ?
C24 P1 1.829(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(3) . ?
C30 C35 1.402(3) . ?
C30 P2 1.821(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(3) . ?
C36 C41 1.404(3) . ?
C36 P2 1.842(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.408(3) . ?
C42 C47 1.387(3) . ?
C42 P2 1.824(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.400(3) . ?
C47 H47 0.9300 . ?
P1 Ru1 2.3553(6) . ?
P2 Ru1 2.3535(5) . ?
F2 P3 1.5966(18) . ?
F3A P3 1.584(9) . ?
F3B P3 1.583(14) . ?
F4A P3 1.554(5) . ?
F4B P3 1.627(8) . ?
F5A P3 1.569(5) . ?
F5B P3 1.624(9) . ?
F6A P3 1.619(5) . ?
F6B P3 1.525(8) . ?
F7 P3 1.5923(17) . ?

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
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.0(2) . . ?
C2 C1 Ru1 71.88(13) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 Ru1 72.70(12) . . ?
Ru1 C1 H1 121.2 . . ?
C1 C2 H2 126.2 . . ?
C1 C2 Ru1 71.52(13) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
C3 C2 Ru1 72.41(13) . . ?
Ru1 C2 H2 121.6 . . ?
C2 C3 H3 125.6 . . ?
C2 C3 C4 108.8(2) . . ?
C2 C3 Ru1 71.17(14) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 Ru1 73.34(13) . . ?
Ru1 C3 H3 121.6 . . ?
C3 C4 H4 126.5 . . ?
C3 C4 Ru1 70.41(13) . . ?
C5 C4 C3 107.0(2) . . ?
C5 C4 H4 126.5 . . ?
C5 C4 Ru1 70.78(13) . . ?
Ru1 C4 H4 124.0 . . ?
C1 C5 H5 125.7 . . ?
C1 C5 Ru1 70.71(12) . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 Ru1 73.34(12) . . ?
Ru1 C5 H5 121.9 . . ?
C7 C6 Ru1 167.93(18) . . ?
C6 C7 C8 132.4(2) . . ?
C6 C7 F1 115.2(2) . . ?
F1 C7 C8 112.37(18) . . ?
C7 C8 C9 108.90(19) . . ?
C7 C8 C10 107.99(19) . . ?
C7 C8 C11 110.94(19) . . ?
C10 C8 C9 109.53(19) . . ?
C11 C8 C9 110.0(2) . . ?
C11 C8 C10 109.4(2) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 122.62(18) . . ?
C17 C12 C13 118.5(2) . . ?
C17 C12 P1 118.66(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.8(2) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 P1 120.30(17) . . ?
C23 C18 C19 118.7(2) . . ?
C23 C18 P1 120.94(18) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 P1 120.62(18) . . ?
C29 C24 C25 118.1(2) . . ?
C29 C24 P1 121.25(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 120.4(2) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C35 119.0(2) . . ?
C31 C30 P2 122.11(17) . . ?
C35 C30 P2 118.72(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C41 118.7(2) . . ?
C37 C36 P2 119.38(17) . . ?
C41 C36 P2 121.95(19) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C43 C42 P2 118.89(18) . . ?
C47 C42 C43 118.8(2) . . ?
C47 C42 P2 122.28(17) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(2) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 120.9(2) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C12 P1 C18 102.04(10) . . ?
C12 P1 C24 103.95(10) . . ?
C12 P1 Ru1 116.61(8) . . ?
C18 P1 Ru1 108.32(8) . . ?
C24 P1 C18 103.39(10) . . ?
C24 P1 Ru1 120.32(8) . . ?
C30 P2 C36 102.73(11) . . ?
C30 P2 C42 104.01(10) . . ?
C30 P2 Ru1 113.53(7) . . ?
C36 P2 Ru1 111.07(8) . . ?
C42 P2 C36 102.84(10) . . ?
C42 P2 Ru1 120.70(8) . . ?
C1 Ru1 C2 36.60(9) . . ?
C1 Ru1 C3 60.64(9) . . ?
C1 Ru1 C4 60.60(9) . . ?
C1 Ru1 C5 36.59(9) . . ?
C1 Ru1 P1 104.97(7) . . ?
C1 Ru1 P2 153.24(7) . . ?
C2 Ru1 C3 36.43(9) . . ?
C2 Ru1 C4 60.77(9) . . ?
C2 Ru1 C5 60.85(9) . . ?
C2 Ru1 P1 141.53(7) . . ?
C2 Ru1 P2 120.42(7) . . ?
C3 Ru1 C4 36.25(9) . . ?
C3 Ru1 C5 60.23(9) . . ?
C3 Ru1 P1 144.26(6) . . ?
C3 Ru1 P2 92.60(6) . . ?
C4 Ru1 P1 108.10(6) . . ?
C4 Ru1 P2 98.22(6) . . ?
C5 Ru1 C4 35.88(8) . . ?
C5 Ru1 P1 88.40(6) . . ?
C5 Ru1 P2 131.36(7) . . ?
C6 Ru1 C1 96.98(9) . . ?
C6 Ru1 C2 91.87(9) . . ?
C6 Ru1 C3 120.71(10) . . ?
C6 Ru1 C4 152.59(9) . . ?
C6 Ru1 C5 130.80(9) . . ?
C6 Ru1 P1 92.15(7) . . ?
C6 Ru1 P2 97.41(6) . . ?
P2 Ru1 P1 96.911(19) . . ?
F2 P3 F4B 95.0(6) . . ?
F2 P3 F5B 87.4(4) . . ?
F2 P3 F6A 92.7(2) . . ?
F3A P3 F2 87.7(4) . . ?
F3A P3 F6A 87.9(4) . . ?
F3A P3 F7 92.2(4) . . ?
F3B P3 F2 89.6(6) . . ?
F3B P3 F4B 88.8(7) . . ?
F3B P3 F5B 174.7(5) . . ?
F3B P3 F7 90.3(6) . . ?
F4A P3 F2 88.1(2) . . ?
F4A P3 F3A 90.8(4) . . ?
F4A P3 F5A 91.7(3) . . ?
F4A P3 F6A 178.49(19) . . ?
F4A P3 F7 92.0(2) . . ?
F5A P3 F2 93.1(3) . . ?
F5A P3 F3A 177.4(3) . . ?
F5A P3 F6A 89.6(3) . . ?
F5A P3 F7 87.0(3) . . ?
F5B P3 F4B 87.2(6) . . ?
F6B P3 F2 84.3(7) . . ?
F6B P3 F3B 92.2(7) . . ?
F6B P3 F4B 178.8(5) . . ?
F6B P3 F5B 91.8(5) . . ?
F6B P3 F7 95.7(7) . . ?
F7 P3 F2 179.85(12) . . ?
F7 P3 F4B 85.1(6) . . ?
F7 P3 F5B 92.8(4) . . ?
F7 P3 F6A 87.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 Ru1 -63.32(16) . . . . ?
C2 C1 C5 C4 -0.4(3) . . . . ?
C2 C1 C5 Ru1 63.64(16) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C2 C3 C4 Ru1 -62.75(16) . . . . ?
C3 C4 C5 C1 0.9(2) . . . . ?
C3 C4 C5 Ru1 -61.45(15) . . . . ?
C5 C1 C2 C3 -0.3(3) . . . . ?
C5 C1 C2 Ru1 -64.17(16) . . . . ?
C6 C7 C8 C9 -115.7(3) . . . . ?
C6 C7 C8 C10 125.5(3) . . . . ?
C6 C7 C8 C11 5.5(4) . . . . ?
C7 C6 Ru1 C1 1.7(9) . . . . ?
C7 C6 Ru1 C2 38.1(9) . . . . ?
C7 C6 Ru1 C3 61.6(9) . . . . ?
C7 C6 Ru1 C4 34.7(10) . . . . ?
C7 C6 Ru1 C5 -13.9(10) . . . . ?
C7 C6 Ru1 P1 -103.7(9) . . . . ?
C7 C6 Ru1 P2 159.1(9) . . . . ?
C12 C13 C14 C15 -2.0(4) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
C13 C12 P1 C18 -82.4(2) . . . . ?
C13 C12 P1 C24 24.9(2) . . . . ?
C13 C12 P1 Ru1 159.80(17) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C15 C16 C17 C12 -1.4(4) . . . . ?
C17 C12 C13 C14 2.0(4) . . . . ?
C17 C12 P1 C18 92.32(19) . . . . ?
C17 C12 P1 C24 -160.40(18) . . . . ?
C17 C12 P1 Ru1 -25.5(2) . . . . ?
C18 C19 C20 C21 -2.0(4) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C19 C18 P1 C12 -175.68(19) . . . . ?
C19 C18 P1 C24 76.6(2) . . . . ?
C19 C18 P1 Ru1 -52.1(2) . . . . ?
C19 C20 C21 C22 2.0(4) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C18 -0.5(4) . . . . ?
C23 C18 C19 C20 0.8(4) . . . . ?
C23 C18 P1 C12 1.3(2) . . . . ?
C23 C18 P1 C24 -106.4(2) . . . . ?
C23 C18 P1 Ru1 124.90(19) . . . . ?
C24 C25 C26 C27 -2.1(4) . . . . ?
C25 C24 C29 C28 -0.8(4) . . . . ?
C25 C24 P1 C12 38.4(2) . . . . ?
C25 C24 P1 C18 144.7(2) . . . . ?
C25 C24 P1 Ru1 -94.42(19) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 3.3(5) . . . . ?
C27 C28 C29 C24 -2.4(5) . . . . ?
C29 C24 C25 C26 3.0(4) . . . . ?
C29 C24 P1 C12 -144.7(2) . . . . ?
C29 C24 P1 C18 -38.4(2) . . . . ?
C29 C24 P1 Ru1 82.5(2) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C31 C30 C35 C34 -1.4(3) . . . . ?
C31 C30 P2 C36 135.32(19) . . . . ?
C31 C30 P2 C42 28.4(2) . . . . ?
C31 C30 P2 Ru1 -104.65(18) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C30 0.7(4) . . . . ?
C35 C30 C31 C32 1.2(3) . . . . ?
C35 C30 P2 C36 -48.7(2) . . . . ?
C35 C30 P2 C42 -155.64(18) . . . . ?
C35 C30 P2 Ru1 71.32(19) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C36 C41 C40 -2.9(4) . . . . ?
C37 C36 P2 C30 153.78(18) . . . . ?
C37 C36 P2 C42 -98.40(19) . . . . ?
C37 C36 P2 Ru1 32.1(2) . . . . ?
C37 C38 C39 C40 -1.6(4) . . . . ?
C38 C39 C40 C41 1.8(4) . . . . ?
C39 C40 C41 C36 0.5(4) . . . . ?
C41 C36 C37 C38 3.1(3) . . . . ?
C41 C36 P2 C30 -25.0(2) . . . . ?
C41 C36 P2 C42 82.8(2) . . . . ?
C41 C36 P2 Ru1 -146.75(18) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C42 C47 C46 -1.0(4) . . . . ?
C43 C42 P2 C30 48.4(2) . . . . ?
C43 C42 P2 C36 -58.4(2) . . . . ?
C43 C42 P2 Ru1 177.23(16) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C45 C46 C47 C42 -0.1(4) . . . . ?
C47 C42 C43 C44 1.2(4) . . . . ?
C47 C42 P2 C30 -132.8(2) . . . . ?
C47 C42 P2 C36 120.3(2) . . . . ?
C47 C42 P2 Ru1 -4.0(2) . . . . ?
F1 C7 C8 C9 64.0(2) . . . . ?
F1 C7 C8 C10 -54.8(2) . . . . ?
F1 C7 C8 C11 -174.77(19) . . . . ?
P1 C12 C13 C14 176.7(2) . . . . ?
P1 C12 C17 C16 -175.26(18) . . . . ?
P1 C18 C19 C20 177.88(19) . . . . ?
P1 C18 C23 C22 -176.6(2) . . . . ?
P1 C24 C25 C26 -179.96(19) . . . . ?
P1 C24 C29 C28 -177.8(3) . . . . ?
P2 C30 C31 C32 177.15(19) . . . . ?
P2 C30 C35 C34 -177.47(18) . . . . ?
P2 C36 C37 C38 -175.71(18) . . . . ?
P2 C36 C41 C40 175.9(2) . . . . ?
P2 C42 C43 C44 180.0(2) . . . . ?
P2 C42 C47 C46 -179.72(18) . . . . ?
Ru1 C1 C2 C3 63.90(16) . . . . ?
Ru1 C1 C5 C4 -64.01(15) . . . . ?
Ru1 C2 C3 C4 64.14(16) . . . . ?
Ru1 C3 C4 C5 61.69(15) . . . . ?
Ru1 C4 C5 C1 62.33(15) . . . . ?
Ru1 C6 C7 C8 -126.8(8) . . . . ?
Ru1 C6 C7 F1 53.5(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 2 -4 0.0649 5.0000 2.0000 -3.9999 0.0427 0.2301 -0.2483
2 -1 3 0.0741 2.0000 -1.0000 3.0002 -0.0133 -0.0667 -0.1465
-2 0 -1 0.0803 -2.0000 -0.0000 -1.0001 -0.0090 -0.0051 0.1252
1 2 -4 0.1019 1.0000 2.0000 -4.0001 0.0442 0.1609 -0.0156
0 -1 1 0.0743 -0.0000 -1.0000 1.0000 -0.0320 -0.0422 -0.0124
0 1 0 0.0591 0.0000 1.0000 0.0000 0.0417 0.0127 0.0035
0 1 -2 0.1183 0.0000 1.0000 -2.0000 0.0223 0.0718 0.0213
1 0 -1 0.0487 1.0000 0.0000 -1.0000 -0.0101 0.0468 -0.0493
0 -1 -1 0.0871 0.0000 -1.0000 -1.0000 -0.0515 0.0168 0.0054
0 -1 5 0.1135 -0.0000 -1.0000 5.0001 0.0069 -0.1604 -0.0479
-5 1 1 0.0917 -4.9999 1.0000 0.9998 0.0534 -0.1034 0.2855
-1 2 2 0.0931 -1.0000 2.0000 2.0000 0.1033 -0.0510 0.0474
3 -5 0 0.0777 3.0000 -5.0000 0.0001 -0.2098 -0.0116 -0.1920

_olex2_date_sample_data_collection 2015-07-07
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[5a]BF4
_database_code_depnum_ccdc_archive 'CCDC 1419778'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H43 F3 N P2 Ru, B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C55.50 H44 B Cl F7 N P2 Ru'
_chemical_formula_weight         1067.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55.5 H44 B1 F4 N1 O1 P2 Ru1 Cl1'
_chemical_oxdiff_usercomment     LucyM-339/340
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.3433(2)
_cell_length_b                   23.9394(5)
_cell_length_c                   19.3083(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.805(2)
_cell_angle_gamma                90
_cell_volume                     4724.64(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      27.7210
_cell_measurement_theta_min      4.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.3297
_exptl_crystal_size_mid          0.0526
_exptl_crystal_size_min          0.0173
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15633
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.011
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   83.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       15.3846   57.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   39.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       15.3846  -77.0000  -90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Supernova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0096849000
_diffrn_orient_matrix_UB_12      0.0163035000
_diffrn_orient_matrix_UB_13      -0.0310521000
_diffrn_orient_matrix_UB_21      0.0054347000
_diffrn_orient_matrix_UB_22      -0.0243659000
_diffrn_orient_matrix_UB_23      -0.0202659000
_diffrn_orient_matrix_UB_31      -0.0684577000
_diffrn_orient_matrix_UB_32      -0.0042526000
_diffrn_orient_matrix_UB_33      -0.0029623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7108
_reflns_number_total             9356
_reflns_odcompleteness_completeness 93.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+2.8424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          
;
Dichloromethane of crystallisation on an inversion centre leading to an occupancy 
of 0.5. Disordered spinning CF3 group restrained to have similar bond distances 
between the carbon and fluorine atoms and between neighbouring fluorine atoms 
(e.g. F1 and F2). All fluorine atoms modelled in two positions with refined occupancies 
of 0.671:0.329(13).
;
_olex2_refinement_description    
;
1. Restrained distances
 C19-F1 \\sim C19-F2 \\sim C19-F3A \\sim C19-F3 \\sim C19-F2A \\sim C19-F1
\\sim C19-F1A
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A \\sim F2-F3 \\sim F2A-F3A \\sim F3-F1 \\sim F3A-F1A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F2A) = Uanis(F2)
Uanis(F3A) = Uanis(F3)
Uanis(F1) = Uanis(F1A)
3. Others
 Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F1A)=FVAR(1)
 Fixed Sof: C56(0.5) H56a(0.5) H56b(0.5) Cl1(0.5) Cl2(0.5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.2266(3) 0.42918(12) 0.47855(16) 0.0159(7) Uani 1 1 d . . . . .
H1 H 0.2590 0.4020 0.5127 0.019 Uiso 1 1 calc R . . . .
C2 C 0.2968(3) 0.45338(12) 0.42930(17) 0.0180(7) Uani 1 1 d . . . . .
H2 H 0.3854 0.4459 0.4250 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2128(3) 0.49085(12) 0.38734(16) 0.0160(7) Uani 1 1 d . . . . .
H3 H 0.2340 0.5121 0.3491 0.019 Uiso 1 1 calc R . . . .
C4 C 0.0913(3) 0.49099(12) 0.41272(16) 0.0142(7) Uani 1 1 d . . . . .
H4 H 0.0176 0.5133 0.3951 0.017 Uiso 1 1 calc R . . . .
C5 C 0.0981(3) 0.45274(12) 0.46828(16) 0.0156(7) Uani 1 1 d . . . . .
H5 H 0.0298 0.4441 0.4943 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2216(3) 0.37986(12) 0.30353(16) 0.0143(7) Uani 1 1 d . . . . .
C7 C 0.3009(3) 0.36970(12) 0.25649(16) 0.0159(7) Uani 1 1 d . . . . .
C8 C 0.3408(3) 0.31200(13) 0.24413(16) 0.0171(7) Uani 1 1 d . . . . .
C9 C 0.4344(3) 0.29826(14) 0.20190(18) 0.0252(8) Uani 1 1 d . . . . .
H9 H 0.4748 0.3267 0.1783 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4676(3) 0.24279(15) 0.1948(2) 0.0311(9) Uani 1 1 d . . . . .
H10 H 0.5288 0.2324 0.1650 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4102(3) 0.20277(14) 0.23165(19) 0.0285(8) Uani 1 1 d . . . . .
H11 H 0.4327 0.1644 0.2289 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3199(4) 0.21985(14) 0.27242(19) 0.0289(9) Uani 1 1 d . . . . .
H12 H 0.2815 0.1921 0.2980 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3424(3) 0.41778(13) 0.21520(16) 0.0179(7) Uani 1 1 d . . . . .
C14 C 0.4084(3) 0.46325(13) 0.24874(17) 0.0190(7) Uani 1 1 d . . . . .
H14 H 0.4306 0.4632 0.2983 0.023 Uiso 1 1 calc R . . . .
C15 C 0.4422(3) 0.50869(13) 0.21076(18) 0.0219(8) Uani 1 1 d . . . . .
H15 H 0.4861 0.5398 0.2342 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4119(3) 0.50839(14) 0.13885(18) 0.0259(8) Uani 1 1 d . . . . .
C17 C 0.3475(4) 0.46325(15) 0.10459(19) 0.0359(10) Uani 1 1 d . . . . .
H17 H 0.3277 0.4632 0.0549 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3122(4) 0.41864(14) 0.14198(18) 0.0314(9) Uani 1 1 d . . . . .
H18 H 0.2669 0.3881 0.1181 0.038 Uiso 1 1 calc R . . . .
C19 C 0.4497(4) 0.55678(17) 0.0977(2) 0.0420(11) Uani 1 1 d D . . . .
C20 C 0.2158(3) 0.26888(12) 0.43938(16) 0.0157(7) Uani 1 1 d . . . . .
C21 C 0.3429(3) 0.28845(13) 0.44840(17) 0.0216(7) Uani 1 1 d . . . . .
H21 H 0.3589 0.3268 0.4404 0.026 Uiso 1 1 calc R . . . .
C22 C 0.4478(3) 0.25276(14) 0.46900(18) 0.0272(8) Uani 1 1 d . . . . .
H22 H 0.5347 0.2669 0.4765 0.033 Uiso 1 1 calc R . . . .
C23 C 0.4249(4) 0.19674(15) 0.47851(18) 0.0304(9) Uani 1 1 d . . . . .
H23 H 0.4963 0.1720 0.4912 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2984(4) 0.17662(14) 0.46961(19) 0.0300(9) Uani 1 1 d . . . . .
H24 H 0.2830 0.1380 0.4764 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1939(3) 0.21242(13) 0.45084(17) 0.0221(8) Uani 1 1 d . . . . .
H25 H 0.1070 0.1985 0.4457 0.027 Uiso 1 1 calc R . . . .
C26 C 0.0242(3) 0.32769(12) 0.50277(16) 0.0136(6) Uani 1 1 d . . . . .
C27 C 0.1115(3) 0.32443(12) 0.56496(16) 0.0192(7) Uani 1 1 d . . . . .
H27 H 0.1969 0.3099 0.5649 0.023 Uiso 1 1 calc R . . . .
C28 C 0.0737(4) 0.34248(14) 0.62741(17) 0.0272(8) Uani 1 1 d . . . . .
H28 H 0.1342 0.3411 0.6697 0.033 Uiso 1 1 calc R . . . .
C29 C -0.0520(4) 0.36245(13) 0.62820(17) 0.0252(8) Uani 1 1 d . . . . .
H29 H -0.0771 0.3748 0.6710 0.030 Uiso 1 1 calc R . . . .
C30 C -0.1402(3) 0.36447(13) 0.56732(18) 0.0214(7) Uani 1 1 d . . . . .
H30 H -0.2269 0.3772 0.5682 0.026 Uiso 1 1 calc R . . . .
C31 C -0.1026(3) 0.34786(12) 0.50454(17) 0.0178(7) Uani 1 1 d . . . . .
H31 H -0.1632 0.3502 0.4624 0.021 Uiso 1 1 calc R . . . .
C32 C -0.0462(3) 0.26996(12) 0.37073(16) 0.0149(7) Uani 1 1 d . . . . .
C33 C -0.1431(3) 0.24375(13) 0.40155(18) 0.0241(8) Uani 1 1 d . . . . .
H33 H -0.1489 0.2504 0.4495 0.029 Uiso 1 1 calc R . . . .
C34 C -0.2317(3) 0.20780(14) 0.3623(2) 0.0316(9) Uani 1 1 d . . . . .
H34 H -0.2976 0.1899 0.3836 0.038 Uiso 1 1 calc R . . . .
C35 C -0.2239(3) 0.19809(14) 0.2926(2) 0.0304(9) Uani 1 1 d . . . . .
H35 H -0.2847 0.1737 0.2659 0.036 Uiso 1 1 calc R . . . .
C36 C -0.1278(3) 0.22385(14) 0.26182(19) 0.0287(9) Uani 1 1 d . . . . .
H36 H -0.1230 0.2175 0.2137 0.034 Uiso 1 1 calc R . . . .
C37 C -0.0383(3) 0.25896(13) 0.30095(17) 0.0210(7) Uani 1 1 d . . . . .
H37 H 0.0293 0.2757 0.2798 0.025 Uiso 1 1 calc R . . . .
C38 C -0.2095(3) 0.40919(13) 0.33328(16) 0.0159(7) Uani 1 1 d . . . . .
C39 C -0.2372(3) 0.44849(13) 0.38241(16) 0.0171(7) Uani 1 1 d . . . . .
H39 H -0.1896 0.4826 0.3876 0.020 Uiso 1 1 calc R . . . .
C40 C -0.3332(3) 0.43836(13) 0.42370(17) 0.0198(7) Uani 1 1 d . . . . .
H40 H -0.3518 0.4654 0.4568 0.024 Uiso 1 1 calc R . . . .
C41 C -0.4019(3) 0.38843(13) 0.41640(17) 0.0207(7) Uani 1 1 d . . . . .
H41 H -0.4644 0.3805 0.4464 0.025 Uiso 1 1 calc R . . . .
C42 C -0.3803(3) 0.35015(13) 0.36599(17) 0.0203(7) Uani 1 1 d . . . . .
H42 H -0.4306 0.3168 0.3598 0.024 Uiso 1 1 calc R . . . .
C43 C -0.2845(3) 0.36050(12) 0.32413(16) 0.0172(7) Uani 1 1 d . . . . .
H43 H -0.2701 0.3343 0.2892 0.021 Uiso 1 1 calc R . . . .
C44 C -0.1123(3) 0.37996(13) 0.20637(16) 0.0182(7) Uani 1 1 d . . . . .
C45 C -0.2376(3) 0.38962(14) 0.17014(17) 0.0270(8) Uani 1 1 d . . . . .
H45 H -0.2965 0.4128 0.1903 0.032 Uiso 1 1 calc R . . . .
C46 C -0.2762(4) 0.36596(17) 0.1058(2) 0.0430(11) Uani 1 1 d . . . . .
H46 H -0.3620 0.3727 0.0817 0.052 Uiso 1 1 calc R . . . .
C47 C -0.1917(5) 0.3325(2) 0.0757(2) 0.0605(14) Uani 1 1 d . . . . .
H47 H -0.2196 0.3160 0.0312 0.073 Uiso 1 1 calc R . . . .
C48 C -0.0663(4) 0.32291(18) 0.1103(2) 0.0497(12) Uani 1 1 d . . . . .
H48 H -0.0080 0.2998 0.0896 0.060 Uiso 1 1 calc R . . . .
C49 C -0.0260(3) 0.34723(14) 0.17543(18) 0.0286(8) Uani 1 1 d . . . . .
H49 H 0.0607 0.3415 0.1988 0.034 Uiso 1 1 calc R . . . .
C50 C -0.0722(3) 0.48811(12) 0.25373(15) 0.0157(7) Uani 1 1 d . . . . .
C51 C -0.1832(3) 0.52145(13) 0.24791(17) 0.0210(7) Uani 1 1 d . . . . .
H51 H -0.2581 0.5089 0.2664 0.025 Uiso 1 1 calc R . . . .
C52 C -0.1847(3) 0.57311(14) 0.21515(18) 0.0267(8) Uani 1 1 d . . . . .
H52 H -0.2613 0.5956 0.2108 0.032 Uiso 1 1 calc R . . . .
C53 C -0.0767(3) 0.59204(14) 0.18894(18) 0.0284(8) Uani 1 1 d . . . . .
H53 H -0.0784 0.6277 0.1672 0.034 Uiso 1 1 calc R . . . .
C54 C 0.0345(4) 0.55932(14) 0.19408(17) 0.0258(8) Uani 1 1 d . . . . .
H54 H 0.1090 0.5723 0.1755 0.031 Uiso 1 1 calc R . . . .
C55 C 0.0371(3) 0.50761(13) 0.22635(16) 0.0205(7) Uani 1 1 d . . . . .
H55 H 0.1136 0.4852 0.2299 0.025 Uiso 1 1 calc R . . . .
F1 F 0.4768(10) 0.6034(5) 0.1345(7) 0.0404(16) Uani 0.671(13) 1 d D . P A 1
F2 F 0.3664(8) 0.5693(4) 0.0411(4) 0.081(2) Uani 0.671(13) 1 d D U P A 1
F2A F 0.3311(12) 0.5809(7) 0.0655(8) 0.081(2) Uani 0.329(13) 1 d D U P A 2
F3 F 0.5674(8) 0.5451(3) 0.0729(4) 0.0591(17) Uani 0.671(13) 1 d D U P A 1
F3A F 0.5132(16) 0.5468(6) 0.0471(7) 0.0591(17) Uani 0.329(13) 1 d D U P A 2
N1 N 0.2821(3) 0.27277(11) 0.27861(14) 0.0221(6) Uani 1 1 d . . . . .
P1 P 0.07694(7) 0.31646(3) 0.41764(4) 0.01205(17) Uani 1 1 d . . . . .
P2 P -0.06490(7) 0.41683(3) 0.28978(4) 0.01270(17) Uani 1 1 d . . . . .
Ru1 Ru 0.12662(2) 0.40459(2) 0.37018(2) 0.01014(7) Uani 1 1 d . . . . .
B1 B 0.4981(4) 0.59313(16) 0.3835(2) 0.0197(8) Uani 1 1 d . . . . .
F4 F 0.60055(19) 0.57586(9) 0.34943(11) 0.0359(5) Uani 1 1 d . . . . .
F5 F 0.47169(19) 0.55210(8) 0.43000(10) 0.0330(5) Uani 1 1 d . . . . .
F6 F 0.5337(2) 0.64160(8) 0.42034(11) 0.0373(5) Uani 1 1 d . . . . .
F7 F 0.38770(18) 0.60283(8) 0.33375(10) 0.0325(5) Uani 1 1 d . . . . .
C56 C -0.0546(15) 0.4787(6) 0.0372(7) 0.102(6) Uani 0.5 1 d . . P B -1
H56A H -0.1506 0.4739 0.0322 0.123 Uiso 0.5 1 calc R . P B -1
H56B H -0.0182 0.4783 0.0877 0.123 Uiso 0.5 1 calc R . P B -1
Cl1 Cl 0.0183(5) 0.42262(19) -0.00885(19) 0.0876(12) Uani 0.5 1 d . . P B -1
Cl2 Cl -0.0163(6) 0.54109(19) -0.0010(3) 0.1075(16) Uani 0.5 1 d . . P B -1
F1A F 0.504(2) 0.5983(11) 0.1372(14) 0.0404(16) Uani 0.329(13) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.406(4) . ?
C1 C5 1.430(4) . ?
C1 Ru1 2.265(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(4) . ?
C2 Ru1 2.269(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(4) . ?
C3 Ru1 2.254(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(4) . ?
C4 Ru1 2.276(3) . ?
C5 H5 0.9500 . ?
C5 Ru1 2.275(3) . ?
C6 C7 1.335(4) . ?
C6 Ru1 1.833(3) . ?
C7 C8 1.471(4) . ?
C7 C13 1.500(4) . ?
C8 C9 1.397(4) . ?
C8 N1 1.348(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9500 . ?
C12 N1 1.336(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.401(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 C17 1.383(5) . ?
C16 C19 1.491(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C19 F1 1.330(7) . ?
C19 F2 1.318(6) . ?
C19 F2A 1.412(10) . ?
C19 F3 1.401(7) . ?
C19 F3A 1.280(10) . ?
C19 F1A 1.325(12) . ?
C20 C21 1.381(4) . ?
C20 C25 1.394(4) . ?
C20 P1 1.831(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 C31 1.403(4) . ?
C26 P1 1.829(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(4) . ?
C32 C37 1.388(4) . ?
C32 P1 1.824(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(4) . ?
C38 C43 1.396(4) . ?
C38 P2 1.833(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(4) . ?
C44 C49 1.389(4) . ?
C44 P2 1.836(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(4) . ?
C50 C55 1.399(4) . ?
C50 P2 1.840(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(4) . ?
C55 H55 0.9500 . ?
P1 Ru1 2.3873(8) . ?
P2 Ru1 2.3407(8) . ?
B1 F4 1.393(4) . ?
B1 F5 1.386(4) . ?
B1 F6 1.381(4) . ?
B1 F7 1.395(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 Cl1 1.834(12) . ?
C56 Cl2 1.739(13) . ?

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
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 Ru1 72.09(17) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 Ru1 72.00(16) . . ?
Ru1 C1 H1 121.6 . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 Ru1 71.78(17) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Ru1 71.17(17) . . ?
Ru1 C2 H2 122.8 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Ru1 72.39(17) . . ?
C4 C3 H3 126.2 . . ?
C4 C3 Ru1 72.62(17) . . ?
Ru1 C3 H3 120.6 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 Ru1 70.93(16) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Ru1 72.00(17) . . ?
Ru1 C4 H4 123.0 . . ?
C1 C5 H5 126.3 . . ?
C1 C5 Ru1 71.28(16) . . ?
C4 C5 C1 107.4(3) . . ?
C4 C5 H5 126.3 . . ?
C4 C5 Ru1 72.06(17) . . ?
Ru1 C5 H5 122.1 . . ?
C7 C6 Ru1 170.8(2) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 C13 118.5(3) . . ?
C8 C7 C13 121.6(3) . . ?
C9 C8 C7 123.5(3) . . ?
N1 C8 C7 114.5(3) . . ?
N1 C8 C9 121.9(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 117.7 . . ?
N1 C12 C11 124.6(3) . . ?
N1 C12 H12 117.7 . . ?
C14 C13 C7 120.9(3) . . ?
C14 C13 C18 118.4(3) . . ?
C18 C13 C7 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 C19 119.7(3) . . ?
C17 C16 C19 119.9(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
F1 C19 C16 114.8(8) . . ?
F1 C19 F3 103.1(6) . . ?
F2 C19 C16 115.2(4) . . ?
F2 C19 F1 108.1(7) . . ?
F2 C19 F3 104.7(4) . . ?
F2A C19 C16 105.7(7) . . ?
F3 C19 C16 109.9(4) . . ?
F3A C19 C16 117.9(8) . . ?
F3A C19 F2A 104.7(7) . . ?
F3A C19 F1A 110.9(13) . . ?
F1A C19 C16 113.6(16) . . ?
F1A C19 F2A 102.2(11) . . ?
C21 C20 C25 118.9(3) . . ?
C21 C20 P1 121.1(2) . . ?
C25 C20 P1 119.9(2) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 P1 121.6(2) . . ?
C31 C26 P1 118.8(2) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 123.8(2) . . ?
C37 C32 C33 118.9(3) . . ?
C37 C32 P1 117.2(2) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 P2 120.7(2) . . ?
C43 C38 C39 118.7(3) . . ?
C43 C38 P2 120.1(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P2 117.6(2) . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 P2 123.1(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.1(3) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C55 118.9(3) . . ?
C51 C50 P2 123.3(2) . . ?
C55 C50 P2 117.6(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.5(3) . . ?
C54 C55 H55 119.7 . . ?
C12 N1 C8 117.2(3) . . ?
C20 P1 Ru1 115.48(10) . . ?
C26 P1 C20 102.54(14) . . ?
C26 P1 Ru1 109.05(9) . . ?
C32 P1 C20 101.40(13) . . ?
C32 P1 C26 104.73(14) . . ?
C32 P1 Ru1 121.57(10) . . ?
C38 P2 C44 103.13(14) . . ?
C38 P2 C50 106.07(14) . . ?
C38 P2 Ru1 110.53(10) . . ?
C44 P2 C50 97.13(14) . . ?
C44 P2 Ru1 127.35(10) . . ?
C50 P2 Ru1 110.39(10) . . ?
C1 Ru1 C2 36.13(11) . . ?
C1 Ru1 C4 60.41(11) . . ?
C1 Ru1 C5 36.72(10) . . ?
C1 Ru1 P1 88.27(8) . . ?
C1 Ru1 P2 143.18(8) . . ?
C2 Ru1 C4 60.37(11) . . ?
C2 Ru1 C5 60.66(11) . . ?
C2 Ru1 P1 117.24(8) . . ?
C2 Ru1 P2 141.41(8) . . ?
C3 Ru1 C1 60.77(11) . . ?
C3 Ru1 C2 36.45(11) . . ?
C3 Ru1 C4 36.46(10) . . ?
C3 Ru1 C5 60.80(11) . . ?
C3 Ru1 P1 148.98(8) . . ?
C3 Ru1 P2 104.97(8) . . ?
C4 Ru1 P1 127.51(8) . . ?
C4 Ru1 P2 87.66(8) . . ?
C5 Ru1 C4 35.95(10) . . ?
C5 Ru1 P1 93.74(8) . . ?
C5 Ru1 P2 106.51(8) . . ?
C6 Ru1 C1 120.95(12) . . ?
C6 Ru1 C2 93.52(12) . . ?
C6 Ru1 C3 99.02(12) . . ?
C6 Ru1 C4 132.84(12) . . ?
C6 Ru1 C5 154.18(12) . . ?
C6 Ru1 P1 98.87(9) . . ?
C6 Ru1 P2 93.73(9) . . ?
P2 Ru1 P1 98.93(3) . . ?
F4 B1 F7 109.0(3) . . ?
F5 B1 F4 109.6(3) . . ?
F5 B1 F7 110.0(3) . . ?
F6 B1 F4 109.3(3) . . ?
F6 B1 F5 109.0(3) . . ?
F6 B1 F7 109.9(3) . . ?
H56A C56 H56B 108.6 . . ?
Cl1 C56 H56A 110.4 . . ?
Cl1 C56 H56B 110.4 . . ?
Cl2 C56 H56A 110.4 . . ?
Cl2 C56 H56B 110.4 . . ?
Cl2 C56 Cl1 106.6(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 C2 C3 C4 2.0(3) . . . . ?
C1 C2 C3 Ru1 -62.6(2) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
C2 C1 C5 Ru1 63.5(2) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 Ru1 -64.4(2) . . . . ?
C3 C4 C5 C1 1.1(3) . . . . ?
C3 C4 C5 Ru1 -61.8(2) . . . . ?
C5 C1 C2 C3 -1.3(3) . . . . ?
C5 C1 C2 Ru1 -63.5(2) . . . . ?
C6 C7 C8 C9 -172.6(3) . . . . ?
C6 C7 C8 N1 5.6(4) . . . . ?
C6 C7 C13 C14 58.4(4) . . . . ?
C6 C7 C13 C18 -119.8(4) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C7 C8 N1 C12 -176.4(3) . . . . ?
C7 C13 C14 C15 -177.4(3) . . . . ?
C7 C13 C18 C17 178.4(3) . . . . ?
C8 C7 C13 C14 -124.2(3) . . . . ?
C8 C7 C13 C18 57.6(4) . . . . ?
C8 C9 C10 C11 -2.2(5) . . . . ?
C9 C8 N1 C12 1.8(5) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C10 C11 C12 N1 0.6(6) . . . . ?
C11 C12 N1 C8 -2.4(5) . . . . ?
C13 C7 C8 C9 10.1(5) . . . . ?
C13 C7 C8 N1 -171.7(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C19 -179.1(3) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C15 C16 C19 F1 -18.5(7) . . . . ?
C15 C16 C19 F2 -145.0(6) . . . . ?
C15 C16 C19 F2A -115.3(8) . . . . ?
C15 C16 C19 F3 97.1(5) . . . . ?
C15 C16 C19 F3A 128.2(9) . . . . ?
C15 C16 C19 F1A -4.1(12) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
C17 C16 C19 F1 162.1(6) . . . . ?
C17 C16 C19 F2 35.6(8) . . . . ?
C17 C16 C19 F2A 65.3(9) . . . . ?
C17 C16 C19 F3 -82.3(6) . . . . ?
C17 C16 C19 F3A -51.2(10) . . . . ?
C17 C16 C19 F1A 176.5(11) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C19 C16 C17 C18 -179.9(4) . . . . ?
C20 C21 C22 C23 2.0(5) . . . . ?
C21 C20 C25 C24 -1.2(5) . . . . ?
C21 C20 P1 C26 -99.2(3) . . . . ?
C21 C20 P1 C32 152.7(3) . . . . ?
C21 C20 P1 Ru1 19.2(3) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C20 1.3(5) . . . . ?
C25 C20 C21 C22 -0.4(5) . . . . ?
C25 C20 P1 C26 77.3(3) . . . . ?
C25 C20 P1 C32 -30.8(3) . . . . ?
C25 C20 P1 Ru1 -164.3(2) . . . . ?
C26 C27 C28 C29 1.6(5) . . . . ?
C27 C26 C31 C30 0.2(4) . . . . ?
C27 C26 P1 C20 28.6(3) . . . . ?
C27 C26 P1 C32 134.1(2) . . . . ?
C27 C26 P1 Ru1 -94.3(2) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C29 C30 C31 C26 1.5(5) . . . . ?
C31 C26 C27 C28 -1.7(4) . . . . ?
C31 C26 P1 C20 -160.7(2) . . . . ?
C31 C26 P1 C32 -55.2(3) . . . . ?
C31 C26 P1 Ru1 76.4(2) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C32 C37 C36 2.0(5) . . . . ?
C33 C32 P1 C20 97.2(3) . . . . ?
C33 C32 P1 C26 -9.1(3) . . . . ?
C33 C32 P1 Ru1 -133.0(2) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C32 -1.9(5) . . . . ?
C37 C32 C33 C34 -1.0(5) . . . . ?
C37 C32 P1 C20 -80.3(3) . . . . ?
C37 C32 P1 C26 173.3(2) . . . . ?
C37 C32 P1 Ru1 49.4(3) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C38 C43 C42 -3.4(4) . . . . ?
C39 C38 P2 C44 -153.4(2) . . . . ?
C39 C38 P2 C50 -51.9(3) . . . . ?
C39 C38 P2 Ru1 67.8(3) . . . . ?
C39 C40 C41 C42 -3.4(5) . . . . ?
C40 C41 C42 C43 2.9(5) . . . . ?
C41 C42 C43 C38 0.5(5) . . . . ?
C43 C38 C39 C40 2.9(4) . . . . ?
C43 C38 P2 C44 34.5(3) . . . . ?
C43 C38 P2 C50 136.0(2) . . . . ?
C43 C38 P2 Ru1 -104.4(2) . . . . ?
C44 C45 C46 C47 -0.4(6) . . . . ?
C45 C44 C49 C48 -2.3(5) . . . . ?
C45 C44 P2 C38 44.1(3) . . . . ?
C45 C44 P2 C50 -64.3(3) . . . . ?
C45 C44 P2 Ru1 173.3(2) . . . . ?
C45 C46 C47 C48 -0.5(7) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C47 C48 C49 C44 1.5(7) . . . . ?
C49 C44 C45 C46 1.7(5) . . . . ?
C49 C44 P2 C38 -141.6(3) . . . . ?
C49 C44 P2 C50 110.0(3) . . . . ?
C49 C44 P2 Ru1 -12.5(3) . . . . ?
C50 C51 C52 C53 -0.7(5) . . . . ?
C51 C50 C55 C54 0.1(5) . . . . ?
C51 C50 P2 C38 -13.8(3) . . . . ?
C51 C50 P2 C44 92.1(3) . . . . ?
C51 C50 P2 Ru1 -133.5(2) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 C50 0.1(5) . . . . ?
C55 C50 C51 C52 0.2(5) . . . . ?
C55 C50 P2 C38 171.0(2) . . . . ?
C55 C50 P2 C44 -83.1(3) . . . . ?
C55 C50 P2 Ru1 51.3(3) . . . . ?
N1 C8 C9 C10 0.4(5) . . . . ?
P1 C20 C21 C22 176.1(3) . . . . ?
P1 C20 C25 C24 -177.8(3) . . . . ?
P1 C26 C27 C28 168.9(2) . . . . ?
P1 C26 C31 C30 -170.8(2) . . . . ?
P1 C32 C33 C34 -178.5(3) . . . . ?
P1 C32 C37 C36 179.7(2) . . . . ?
P2 C38 C39 C40 -169.3(2) . . . . ?
P2 C38 C43 C42 168.9(2) . . . . ?
P2 C44 C45 C46 176.2(3) . . . . ?
P2 C44 C49 C48 -176.5(3) . . . . ?
P2 C50 C51 C52 -174.9(3) . . . . ?
P2 C50 C55 C54 175.5(2) . . . . ?
Ru1 C1 C2 C3 62.2(2) . . . . ?
Ru1 C1 C5 C4 -63.4(2) . . . . ?
Ru1 C2 C3 C4 64.5(2) . . . . ?
Ru1 C3 C4 C5 62.5(2) . . . . ?
Ru1 C4 C5 C1 62.92(19) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.1502 -1.0000 -0.0000 0.0000 0.0097 -0.0054 0.0685
0 3 1 0.0159 0.0000 3.0000 1.0000 0.0179 -0.0934 -0.0157
0 -3 -1 0.0095 -0.0000 -3.0000 -1.0000 -0.0179 0.0934 0.0157
0 -3 1 0.0046 -0.0000 -3.0000 1.0000 -0.0800 0.0528 0.0098
1 0 0 0.1672 1.0000 0.0000 -0.0000 -0.0097 0.0054 -0.0685
0 3 -1 0.0127 0.0000 3.0000 -1.0000 0.0800 -0.0528 -0.0098

_olex2_date_sample_data_collection 2014-12-11
_olex2_date_sample_submission    2014-12-08
_olex2_exptl_crystal_mounting_method 'oil on loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[11]BF4
_database_code_depnum_ccdc_archive 'CCDC 1419779'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H45 F N P2 Ru, B F4'
_chemical_formula_sum            'C54 H45 B F5 N P2 Ru'
_chemical_formula_weight         976.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H45 F5 P2 N1 B1 Ru1'
_chemical_oxdiff_usercomment     LUCYM-171
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'
B B 0.0013 0.0007 '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'

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

_cell_length_a                   11.6304(5)
_cell_length_b                   13.5851(7)
_cell_length_c                   15.1453(9)
_cell_angle_alpha                72.589(5)
_cell_angle_beta                 89.929(4)
_cell_angle_gamma                79.010(4)
_cell_volume                     2237.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8373
_cell_measurement_temperature    109.8(6)
_cell_measurement_theta_max      31.4280
_cell_measurement_theta_min      3.2450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.1731
_exptl_crystal_size_mid          0.1338
_exptl_crystal_size_min          0.0366
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20403
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         31.803
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0249400000
_diffrn_orient_matrix_UB_12      -0.0168649000
_diffrn_orient_matrix_UB_13      0.0460771000
_diffrn_orient_matrix_UB_21      -0.0525579000
_diffrn_orient_matrix_UB_22      -0.0161590000
_diffrn_orient_matrix_UB_23      0.0166543000
_diffrn_orient_matrix_UB_31      0.0221143000
_diffrn_orient_matrix_UB_32      -0.0507205000
_diffrn_orient_matrix_UB_33      -0.0041398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71071
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11370
_reflns_number_total             13479
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13479
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.8860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
 The BF4 was disordered and modelled in two positions. The occupancies were refined 
 to 0.65:0.35 (4). The boron-fluorine bond lengths were restrained to 1.4 A and the 
 fluorine-fluorine bond lengths were restrained to 2.285 A.
;
_olex2_refinement_description    
;
1. Restrained distances
 B1A-F4 = B1A-F2 = B1A-F3 = B1A-F5
 1.4 with sigma of 0.02
 B1A-F4A = B1A-F2A = B1A-F3A = B1A-F5A
 1.4 with sigma of 0.02
 F4-F2 = F4-F3 = F4-F5
 2.285 with sigma of 0.04
 F2-F3 = F2-F5 = F3-F5
 2.285 with sigma of 0.04
 F4A-F2A = F4A-F3A = F4A-F5A
 2.285 with sigma of 0.04
 F2A-F3A = F2A-F5A = F3A-F5A
 2.285 with sigma of 0.04
2. Others
 Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=FVAR(1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.46827(17) 0.26033(14) 0.41512(13) 0.0211(4) Uani 1 1 d . . . . .
H1 H 0.4447 0.2889 0.4624 0.025 Uiso 1 1 calc R . . . .
C2 C 0.49784(17) 0.31628(15) 0.32504(14) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.4975 0.3880 0.3031 0.027 Uiso 1 1 calc R . . . .
C3 C 0.52777(17) 0.24321(16) 0.27511(14) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.5499 0.2589 0.2142 0.030 Uiso 1 1 calc R . . . .
C4 C 0.51844(17) 0.14128(15) 0.33355(14) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.5339 0.0790 0.3180 0.028 Uiso 1 1 calc R . . . .
C5 C 0.48140(16) 0.15283(14) 0.41924(13) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.4678 0.0988 0.4702 0.025 Uiso 1 1 calc R . . . .
C6 C 0.21696(16) 0.38497(13) 0.30383(12) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.29807(18) 0.48410(14) 0.39328(14) 0.0242(4) Uani 1 1 d . . . . .
H7 H 0.3495 0.5025 0.3468 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3027(2) 0.51622(16) 0.47160(16) 0.0317(5) Uani 1 1 d . . . . .
H8 H 0.3571 0.5561 0.4778 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2262(2) 0.48889(16) 0.54046(15) 0.0347(5) Uani 1 1 d . . . . .
H9 H 0.2305 0.5082 0.5941 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1436(2) 0.43282(15) 0.52881(14) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.0899 0.4155 0.5736 0.036 Uiso 1 1 calc R . . . .
C11 C 0.14194(18) 0.40283(14) 0.44983(13) 0.0225(4) Uani 1 1 d . . . . .
H11 H 0.0859 0.3654 0.4414 0.027 Uiso 1 1 calc R . . . .
C12 C 0.13343(16) 0.44883(13) 0.24204(12) 0.0171(3) Uani 1 1 d . . . . .
C13 C 0.05896(17) 0.55327(13) 0.23344(12) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.1099(2) 0.64129(15) 0.21673(13) 0.0247(4) Uani 1 1 d . . . . .
H14 H 0.1911 0.6337 0.2181 0.030 Uiso 1 1 calc R . . . .
C15 C 0.0386(2) 0.74084(15) 0.19798(14) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.0724 0.7999 0.1861 0.036 Uiso 1 1 calc R . . . .
C16 C -0.0812(2) 0.75229(16) 0.19690(14) 0.0329(5) Uani 1 1 d . . . . .
H16 H -0.1280 0.8191 0.1841 0.040 Uiso 1 1 calc R . . . .
C17 C -0.1329(2) 0.66517(17) 0.21470(14) 0.0310(5) Uani 1 1 d . . . . .
H17 H -0.2141 0.6732 0.2150 0.037 Uiso 1 1 calc R . . . .
C18 C -0.06265(18) 0.56577(15) 0.23208(13) 0.0242(4) Uani 1 1 d . . . . .
H18 H -0.0971 0.5072 0.2429 0.029 Uiso 1 1 calc R . . . .
C19 C 0.42966(17) 0.16494(14) 0.11752(13) 0.0201(4) Uani 1 1 d . . . . .
C20 C 0.50419(18) 0.19999(16) 0.04778(14) 0.0251(4) Uani 1 1 d . . . . .
H20 H 0.4960 0.2718 0.0180 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5902(2) 0.12974(17) 0.02204(15) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.6395 0.1548 -0.0241 0.038 Uiso 1 1 calc R . . . .
C22 C 0.6032(2) 0.02269(18) 0.06456(16) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.6597 -0.0244 0.0462 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5315(2) -0.01367(16) 0.13454(15) 0.0298(5) Uani 1 1 d . . . . .
H23 H 0.5398 -0.0856 0.1635 0.036 Uiso 1 1 calc R . . . .
C24 C 0.44713(19) 0.05643(15) 0.16196(13) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.4014 0.0309 0.2107 0.030 Uiso 1 1 calc R . . . .
C25 C 0.32275(16) 0.38259(13) 0.07030(12) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.34866(17) 0.46189(14) 0.10326(13) 0.0208(4) Uani 1 1 d . . . . .
H26 H 0.3608 0.4493 0.1667 0.025 Uiso 1 1 calc R . . . .
C27 C 0.35650(18) 0.55970(14) 0.04224(14) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.3733 0.6122 0.0650 0.030 Uiso 1 1 calc R . . . .
C28 C 0.33939(18) 0.57852(15) -0.05156(15) 0.0284(4) Uani 1 1 d . . . . .
H28 H 0.3428 0.6444 -0.0922 0.034 Uiso 1 1 calc R . . . .
C29 C 0.31710(19) 0.50005(16) -0.08573(14) 0.0278(4) Uani 1 1 d . . . . .
H29 H 0.3085 0.5124 -0.1494 0.033 Uiso 1 1 calc R . . . .
C30 C 0.30752(18) 0.40286(15) -0.02530(13) 0.0234(4) Uani 1 1 d . . . . .
H30 H 0.2908 0.3508 -0.0487 0.028 Uiso 1 1 calc R . . . .
C31 C 0.18082(17) 0.22607(15) 0.10268(12) 0.0211(4) Uani 1 1 d . . . . .
C32 C 0.09145(18) 0.30562(16) 0.04868(13) 0.0238(4) Uani 1 1 d . . . . .
H32 H 0.1015 0.3750 0.0307 0.029 Uiso 1 1 calc R . . . .
C33 C -0.0117(2) 0.28295(19) 0.02151(14) 0.0325(5) Uani 1 1 d . . . . .
H33 H -0.0706 0.3370 -0.0134 0.039 Uiso 1 1 calc R . . . .
C34 C -0.0271(2) 0.1798(2) 0.04626(16) 0.0397(6) Uani 1 1 d . . . . .
H34 H -0.0966 0.1645 0.0287 0.048 Uiso 1 1 calc R . . . .
C35 C 0.0607(2) 0.10019(19) 0.09683(16) 0.0372(5) Uani 1 1 d . . . . .
H35 H 0.0510 0.0308 0.1121 0.045 Uiso 1 1 calc R . . . .
C36 C 0.1640(2) 0.12215(16) 0.12552(14) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.2224 0.0674 0.1602 0.034 Uiso 1 1 calc R . . . .
C37 C 0.21537(16) 0.01971(13) 0.36352(12) 0.0167(3) Uani 1 1 d . . . . .
C38 C 0.32460(18) -0.04688(13) 0.37093(13) 0.0206(4) Uani 1 1 d . . . . .
H38 H 0.3916 -0.0260 0.3863 0.025 Uiso 1 1 calc R . . . .
C39 C 0.33462(19) -0.14389(14) 0.35562(13) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.4080 -0.1874 0.3605 0.030 Uiso 1 1 calc R . . . .
C40 C 0.2354(2) -0.17567(15) 0.33311(14) 0.0268(4) Uani 1 1 d . . . . .
H40 H 0.2420 -0.2399 0.3215 0.032 Uiso 1 1 calc R . . . .
C41 C 0.12632(19) -0.11158(14) 0.32789(13) 0.0245(4) Uani 1 1 d . . . . .
H41 H 0.0594 -0.1335 0.3140 0.029 Uiso 1 1 calc R . . . .
C42 C 0.11634(17) -0.01464(14) 0.34332(12) 0.0195(3) Uani 1 1 d . . . . .
H42 H 0.0426 0.0277 0.3401 0.023 Uiso 1 1 calc R . . . .
C43 C 0.22846(15) 0.09893(13) 0.51279(12) 0.0154(3) Uani 1 1 d . . . . .
C44 C 0.26910(16) 0.15951(13) 0.56139(12) 0.0179(3) Uani 1 1 d . . . . .
H44 H 0.2930 0.2212 0.5287 0.021 Uiso 1 1 calc R . . . .
C45 C 0.27438(18) 0.12926(14) 0.65768(13) 0.0215(4) Uani 1 1 d . . . . .
H45 H 0.3017 0.1705 0.6889 0.026 Uiso 1 1 calc R . . . .
C46 C 0.23880(17) 0.03737(14) 0.70725(13) 0.0216(4) Uani 1 1 d . . . . .
H46 H 0.2413 0.0173 0.7717 0.026 Uiso 1 1 calc R . . . .
C47 C 0.19961(16) -0.02413(14) 0.66021(12) 0.0199(4) Uani 1 1 d . . . . .
H47 H 0.1766 -0.0861 0.6932 0.024 Uiso 1 1 calc R . . . .
C48 C 0.19448(16) 0.00613(13) 0.56402(12) 0.0184(3) Uani 1 1 d . . . . .
H48 H 0.1681 -0.0360 0.5333 0.022 Uiso 1 1 calc R . . . .
C49 C 0.05189(16) 0.20282(12) 0.36996(12) 0.0158(3) Uani 1 1 d . . . . .
C50 C -0.01971(17) 0.20721(13) 0.44344(13) 0.0194(3) Uani 1 1 d . . . . .
H50 H 0.0118 0.1777 0.5042 0.023 Uiso 1 1 calc R . . . .
C51 C -0.13725(17) 0.25512(14) 0.42661(14) 0.0231(4) Uani 1 1 d . . . . .
H51 H -0.1837 0.2581 0.4761 0.028 Uiso 1 1 calc R . . . .
C52 C -0.18619(17) 0.29869(14) 0.33671(14) 0.0231(4) Uani 1 1 d . . . . .
H52 H -0.2649 0.3315 0.3256 0.028 Uiso 1 1 calc R . . . .
C53 C -0.11632(18) 0.29280(14) 0.26337(14) 0.0232(4) Uani 1 1 d . . . . .
H53 H -0.1487 0.3207 0.2028 0.028 Uiso 1 1 calc R . . . .
C54 C 0.00118(17) 0.24572(14) 0.27990(13) 0.0201(4) Uani 1 1 d . . . . .
H54 H 0.0471 0.2426 0.2301 0.024 Uiso 1 1 calc R . . . .
F1 F 0.10905(10) 0.41946(8) 0.16630(7) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.21935(14) 0.42635(11) 0.38430(10) 0.0175(3) Uani 1 1 d . . . . .
P1 P 0.31056(4) 0.25527(3) 0.15300(3) 0.01677(9) Uani 1 1 d . . . . .
P2 P 0.20958(4) 0.14622(3) 0.38505(3) 0.01380(8) Uani 1 1 d . . . . .
Ru1 Ru 0.34158(2) 0.24708(2) 0.31105(2) 0.01387(4) Uani 1 1 d . . . . .
B1A B 0.5277(2) 0.62996(18) 0.28182(18) 0.0291(5) Uani 1 1 d D . . . .
F2 F 0.5001(5) 0.6233(6) 0.3726(4) 0.0387(13) Uani 0.65(4) 1 d D . P A 1
F2A F 0.527(3) 0.653(2) 0.3669(11) 0.075(6) Uani 0.35(4) 1 d D . P A 2
F3 F 0.4274(8) 0.6239(10) 0.2341(6) 0.0436(15) Uani 0.65(4) 1 d D . P A 1
F3A F 0.4145(12) 0.6518(18) 0.2446(15) 0.050(3) Uani 0.35(4) 1 d D . P A 2
F4 F 0.6130(10) 0.5411(7) 0.2855(8) 0.0371(15) Uani 0.65(4) 1 d D . P A 1
F4A F 0.589(2) 0.5306(12) 0.2922(18) 0.044(4) Uani 0.35(4) 1 d D . P A 2
F5 F 0.5682(10) 0.7187(5) 0.2400(6) 0.0421(13) Uani 0.65(4) 1 d D . P A 1
F5A F 0.5865(18) 0.7031(16) 0.2223(19) 0.062(4) Uani 0.35(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.426(3) . ?
C1 C5 1.421(3) . ?
C1 Ru1 2.2281(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(3) . ?
C2 Ru1 2.2368(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.427(3) . ?
C3 Ru1 2.2269(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(3) . ?
C4 Ru1 2.2348(19) . ?
C5 H5 0.9300 . ?
C5 Ru1 2.2195(18) . ?
C6 C12 1.329(2) . ?
C6 N1 1.489(2) . ?
C6 Ru1 2.1130(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C7 N1 1.345(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9300 . ?
C11 N1 1.347(2) . ?
C12 C13 1.484(2) . ?
C12 F1 1.3687(19) . ?
C13 C14 1.390(3) . ?
C13 C18 1.391(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 C24 1.400(3) . ?
C19 P1 1.8596(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(3) . ?
C25 C30 1.395(3) . ?
C25 P1 1.8377(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(3) . ?
C31 C36 1.401(3) . ?
C31 P1 1.851(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(3) . ?
C37 C42 1.389(3) . ?
C37 P2 1.8318(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.398(2) . ?
C43 C48 1.397(2) . ?
C43 P2 1.8458(17) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.398(2) . ?
C49 C54 1.394(2) . ?
C49 P2 1.8345(18) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(3) . ?
C54 H54 0.9300 . ?
P1 Ru1 2.3874(5) . ?
P2 Ru1 2.3172(5) . ?
B1A F2 1.391(6) . ?
B1A F2A 1.412(10) . ?
B1A F3 1.401(7) . ?
B1A F3A 1.375(12) . ?
B1A F4 1.396(8) . ?
B1A F4A 1.362(14) . ?
B1A F5 1.355(7) . ?
B1A F5A 1.411(14) . ?

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
C2 C1 H1 126.3 . . ?
C2 C1 Ru1 71.70(11) . . ?
C5 C1 H1 126.3 . . ?
C5 C1 C2 107.40(16) . . ?
C5 C1 Ru1 71.03(10) . . ?
Ru1 C1 H1 122.7 . . ?
C1 C2 H2 126.1 . . ?
C1 C2 Ru1 71.04(11) . . ?
C3 C2 C1 107.75(17) . . ?
C3 C2 H2 126.1 . . ?
C3 C2 Ru1 71.17(11) . . ?
Ru1 C2 H2 123.3 . . ?
C2 C3 H3 125.6 . . ?
C2 C3 C4 108.72(17) . . ?
C2 C3 Ru1 71.93(11) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 Ru1 71.65(11) . . ?
Ru1 C3 H3 122.4 . . ?
C3 C4 H4 126.4 . . ?
C3 C4 Ru1 71.05(11) . . ?
C5 C4 C3 107.10(16) . . ?
C5 C4 H4 126.4 . . ?
C5 C4 Ru1 70.95(11) . . ?
Ru1 C4 H4 123.2 . . ?
C1 C5 H5 125.5 . . ?
C1 C5 Ru1 71.69(10) . . ?
C4 C5 C1 109.02(17) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 Ru1 72.13(11) . . ?
Ru1 C5 H5 122.3 . . ?
C12 C6 N1 108.31(15) . . ?
C12 C6 Ru1 135.33(13) . . ?
N1 C6 Ru1 116.35(12) . . ?
C8 C7 H7 120.0 . . ?
N1 C7 H7 120.0 . . ?
N1 C7 C8 120.1(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.32(19) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.2 . . ?
N1 C11 C10 121.7(2) . . ?
N1 C11 H11 119.2 . . ?
C6 C12 C13 133.52(16) . . ?
C6 C12 F1 117.69(15) . . ?
F1 C12 C13 108.73(14) . . ?
C14 C13 C12 119.81(18) . . ?
C14 C13 C18 119.49(17) . . ?
C18 C13 C12 120.35(16) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.52(19) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.44(19) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 117.42(18) . . ?
C20 C19 P1 123.05(14) . . ?
C24 C19 P1 119.53(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.19(19) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.37(19) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.40(19) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.13(19) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 P1 119.52(14) . . ?
C30 C25 C26 118.41(16) . . ?
C30 C25 P1 122.07(14) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.74(18) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.89(19) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.26(17) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.16(19) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.50(19) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 117.58(18) . . ?
C32 C31 P1 122.25(14) . . ?
C36 C31 P1 119.89(15) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.30(19) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P2 118.16(14) . . ?
C42 C37 C38 118.45(16) . . ?
C42 C37 P2 123.35(14) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.84(19) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.93(19) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.78(17) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.25(19) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.70(18) . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P2 120.56(13) . . ?
C48 C43 C44 117.95(16) . . ?
C48 C43 P2 121.31(13) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.20(16) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.92(17) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.60(17) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.42(17) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.90(17) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 P2 123.77(14) . . ?
C54 C49 C50 118.21(17) . . ?
C54 C49 P2 118.01(13) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.57(17) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.62(18) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.20(18) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.31(18) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.07(18) . . ?
C53 C54 H54 119.5 . . ?
C7 N1 C6 121.43(16) . . ?
C7 N1 C11 120.11(17) . . ?
C11 N1 C6 118.45(15) . . ?
C19 P1 Ru1 111.41(6) . . ?
C25 P1 C19 100.97(8) . . ?
C25 P1 C31 101.83(9) . . ?
C25 P1 Ru1 113.41(6) . . ?
C31 P1 C19 100.07(8) . . ?
C31 P1 Ru1 125.77(6) . . ?
C37 P2 C43 98.92(8) . . ?
C37 P2 C49 102.31(8) . . ?
C37 P2 Ru1 117.03(6) . . ?
C43 P2 Ru1 115.33(6) . . ?
C49 P2 C43 100.16(8) . . ?
C49 P2 Ru1 119.75(5) . . ?
C1 Ru1 C2 37.26(7) . . ?
C1 Ru1 C4 62.21(7) . . ?
C1 Ru1 P1 144.81(5) . . ?
C1 Ru1 P2 110.01(5) . . ?
C2 Ru1 P1 109.20(5) . . ?
C2 Ru1 P2 147.27(5) . . ?
C3 Ru1 C1 61.97(7) . . ?
C3 Ru1 C2 36.90(7) . . ?
C3 Ru1 C4 37.30(7) . . ?
C3 Ru1 P1 83.75(5) . . ?
C3 Ru1 P2 144.54(5) . . ?
C4 Ru1 C2 62.14(7) . . ?
C4 Ru1 P1 95.82(5) . . ?
C4 Ru1 P2 107.33(5) . . ?
C5 Ru1 C1 37.28(7) . . ?
C5 Ru1 C2 62.00(7) . . ?
C5 Ru1 C3 61.77(7) . . ?
C5 Ru1 C4 36.92(7) . . ?
C5 Ru1 P1 132.25(5) . . ?
C5 Ru1 P2 90.64(5) . . ?
C6 Ru1 C1 97.56(7) . . ?
C6 Ru1 C2 95.09(7) . . ?
C6 Ru1 C3 124.91(7) . . ?
C6 Ru1 C4 156.86(7) . . ?
C6 Ru1 C5 130.45(7) . . ?
C6 Ru1 P1 95.77(5) . . ?
C6 Ru1 P2 89.56(5) . . ?
P2 Ru1 P1 102.498(17) . . ?
F2 B1A F3 108.1(5) . . ?
F2 B1A F4 107.1(6) . . ?
F3A B1A F2A 109.4(8) . . ?
F3A B1A F5A 106.6(12) . . ?
F4 B1A F3 107.4(5) . . ?
F4A B1A F2A 110.7(12) . . ?
F4A B1A F3A 115.3(11) . . ?
F4A B1A F5A 109.1(10) . . ?
F5 B1A F2 111.7(4) . . ?
F5 B1A F3 112.0(6) . . ?
F5 B1A F4 110.3(5) . . ?
F5A B1A F2A 105.0(10) . . ?

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 C2 C3 C4 -0.6(2) . . . . ?
C1 C2 C3 Ru1 61.99(13) . . . . ?
C2 C1 C5 C4 0.0(2) . . . . ?
C2 C1 C5 Ru1 -62.89(13) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C2 C3 C4 Ru1 62.78(14) . . . . ?
C3 C4 C5 C1 -0.4(2) . . . . ?
C3 C4 C5 Ru1 62.24(13) . . . . ?
C5 C1 C2 C3 0.4(2) . . . . ?
C5 C1 C2 Ru1 62.46(13) . . . . ?
C6 C12 C13 C14 66.8(3) . . . . ?
C6 C12 C13 C18 -120.1(2) . . . . ?
C7 C8 C9 C10 -2.1(3) . . . . ?
C8 C7 N1 C6 -176.17(17) . . . . ?
C8 C7 N1 C11 2.4(3) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 N1 0.5(3) . . . . ?
C10 C11 N1 C6 175.97(17) . . . . ?
C10 C11 N1 C7 -2.7(3) . . . . ?
C12 C6 N1 C7 -98.84(19) . . . . ?
C12 C6 N1 C11 82.55(19) . . . . ?
C12 C13 C14 C15 172.55(17) . . . . ?
C12 C13 C18 C17 -173.48(17) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C19 C24 C23 -3.1(3) . . . . ?
C20 C19 P1 C25 2.92(19) . . . . ?
C20 C19 P1 C31 107.19(17) . . . . ?
C20 C19 P1 Ru1 -117.79(16) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C19 2.3(3) . . . . ?
C24 C19 C20 C21 1.6(3) . . . . ?
C24 C19 P1 C25 -177.19(16) . . . . ?
C24 C19 P1 C31 -72.92(17) . . . . ?
C24 C19 P1 Ru1 62.10(16) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C26 C25 P1 C19 -118.91(16) . . . . ?
C26 C25 P1 C31 138.23(15) . . . . ?
C26 C25 P1 Ru1 0.37(17) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C27 C28 C29 C30 2.4(3) . . . . ?
C28 C29 C30 C25 -1.4(3) . . . . ?
C30 C25 C26 C27 1.4(3) . . . . ?
C30 C25 P1 C19 60.72(18) . . . . ?
C30 C25 P1 C31 -42.15(18) . . . . ?
C30 C25 P1 Ru1 180.00(14) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C31 C36 C35 -1.4(3) . . . . ?
C32 C31 P1 C19 -131.22(16) . . . . ?
C32 C31 P1 C25 -27.65(17) . . . . ?
C32 C31 P1 Ru1 102.98(15) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
C36 C31 C32 C33 2.2(3) . . . . ?
C36 C31 P1 C19 54.98(17) . . . . ?
C36 C31 P1 C25 158.55(16) . . . . ?
C36 C31 P1 Ru1 -70.82(17) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C37 C42 C41 -2.1(3) . . . . ?
C38 C37 P2 C43 -76.33(15) . . . . ?
C38 C37 P2 C49 -178.86(14) . . . . ?
C38 C37 P2 Ru1 48.17(15) . . . . ?
C38 C39 C40 C41 -1.4(3) . . . . ?
C39 C40 C41 C42 1.3(3) . . . . ?
C40 C41 C42 C37 0.5(3) . . . . ?
C42 C37 C38 C39 2.0(3) . . . . ?
C42 C37 P2 C43 101.42(16) . . . . ?
C42 C37 P2 C49 -1.12(17) . . . . ?
C42 C37 P2 Ru1 -134.08(14) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C43 C48 C47 0.8(3) . . . . ?
C44 C43 P2 C37 158.29(15) . . . . ?
C44 C43 P2 C49 -97.38(15) . . . . ?
C44 C43 P2 Ru1 32.61(16) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C45 C46 C47 C48 -0.7(3) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C48 C43 C44 C45 -0.7(3) . . . . ?
C48 C43 P2 C37 -26.62(16) . . . . ?
C48 C43 P2 C49 77.70(15) . . . . ?
C48 C43 P2 Ru1 -152.31(13) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C50 C49 C54 C53 0.9(3) . . . . ?
C50 C49 P2 C37 104.54(15) . . . . ?
C50 C49 P2 C43 2.98(16) . . . . ?
C50 C49 P2 Ru1 -124.12(13) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C51 C52 C53 C54 -1.2(3) . . . . ?
C52 C53 C54 C49 0.3(3) . . . . ?
C54 C49 C50 C51 -1.4(3) . . . . ?
C54 C49 P2 C37 -76.76(14) . . . . ?
C54 C49 P2 C43 -178.32(13) . . . . ?
C54 C49 P2 Ru1 54.58(15) . . . . ?
F1 C12 C13 C14 -110.27(18) . . . . ?
F1 C12 C13 C18 62.8(2) . . . . ?
N1 C6 C12 C13 9.2(3) . . . . ?
N1 C6 C12 F1 -173.95(14) . . . . ?
N1 C7 C8 C9 0.0(3) . . . . ?
P1 C19 C20 C21 -178.54(16) . . . . ?
P1 C19 C24 C23 177.03(15) . . . . ?
P1 C25 C26 C27 -178.93(15) . . . . ?
P1 C25 C30 C29 179.85(16) . . . . ?
P1 C31 C32 C33 -171.71(15) . . . . ?
P1 C31 C36 C35 172.71(17) . . . . ?
P2 C37 C38 C39 179.86(14) . . . . ?
P2 C37 C42 C41 -179.82(14) . . . . ?
P2 C43 C44 C45 174.51(14) . . . . ?
P2 C43 C48 C47 -174.42(14) . . . . ?
P2 C49 C50 C51 177.29(13) . . . . ?
P2 C49 C54 C53 -177.83(14) . . . . ?
Ru1 C1 C2 C3 -62.07(14) . . . . ?
Ru1 C1 C5 C4 62.88(14) . . . . ?
Ru1 C2 C3 C4 -62.60(14) . . . . ?
Ru1 C3 C4 C5 -62.18(13) . . . . ?
Ru1 C4 C5 C1 -62.60(13) . . . . ?
Ru1 C6 C12 C13 -169.59(15) . . . . ?
Ru1 C6 C12 F1 7.3(3) . . . . ?
Ru1 C6 N1 C7 80.21(17) . . . . ?
Ru1 C6 N1 C11 -98.41(16) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 2 1 0.0636 0.0000 2.0000 1.0001 0.0124 -0.0157 -0.1056
1 1 0 0.0883 1.0000 1.0000 -0.0000 0.0081 -0.0687 -0.0286
0 -2 -1 0.0636 -0.0000 -2.0000 -1.0001 -0.0124 0.0157 0.1056
1 -1 0 0.0498 1.0000 -1.0000 -0.0001 0.0418 -0.0364 0.0728
-1 -1 0 0.0625 -1.0000 -1.0000 0.0000 -0.0081 0.0687 0.0286
0 0 2 0.0328 -0.0000 -0.0000 2.0000 0.0922 0.0333 -0.0083
-2 -1 0 0.0599 -2.0000 -1.0000 0.0001 -0.0330 0.1213 0.0065
0 0 -2 0.0038 0.0000 0.0000 -2.0000 -0.0922 -0.0333 0.0083
####################################################################### 
# 
# 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_[12]BF4.py
_database_code_depnum_ccdc_archive 'CCDC 1419780'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;
_audit_creation_date             2014-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H34 N2 P Ru, 0.5(C5 H5 N), B F4'
_chemical_formula_sum            'C43.50 H36.50 B F4 N2.50 P Ru'
_chemical_formula_weight         813.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43.5 H36.5 B1 F4 N2.5 P1 Ru1'
_chemical_oxdiff_usercomment     'Lucym-171 red plate'
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'
B B 0.0013 0.0007 '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'

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

_cell_length_a                   9.6081(8)
_cell_length_b                   17.9440(7)
_cell_length_c                   21.3274(10)
_cell_angle_alpha                99.508(4)
_cell_angle_beta                 101.789(6)
_cell_angle_gamma                90.366(5)
_cell_volume                     3547.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      28.0980
_cell_measurement_theta_min      6.2440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.4117
_exptl_crystal_size_mid          0.2117
_exptl_crystal_size_min          0.0261
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0105579000
_diffrn_orient_matrix_UB_12      -0.0130587000
_diffrn_orient_matrix_UB_13      -0.0319267000
_diffrn_orient_matrix_UB_21      -0.0742194000
_diffrn_orient_matrix_UB_22      -0.0078222000
_diffrn_orient_matrix_UB_23      -0.0109128000
_diffrn_orient_matrix_UB_31      -0.0085232000
_diffrn_orient_matrix_UB_32      0.0371576000
_diffrn_orient_matrix_UB_33      -0.0071947000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5655 2644 19992
2 0.4345 2649 19992

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10765
_reflns_number_total             16538
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.345
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         16538
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1545
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
;
_atom_sites_solution_hydrogens   geom
_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 1.12552(8) 0.99734(3) 0.69383(2) 0.01211(17) Uani 1 1 d . . . . .
P1 P 0.9116(2) 0.94982(11) 0.63365(7) 0.0113(5) Uani 1 1 d . . . . .
N1 N 1.1445(7) 0.8751(3) 0.7694(2) 0.0135(14) Uani 1 1 d . . . . .
N2 N 1.0634(8) 0.9244(4) 0.8685(3) 0.0156(15) Uani 1 1 d . . . . .
C1 C 1.1434(10) 1.1137(4) 0.6674(3) 0.0201(19) Uani 1 1 d . . . . .
H1 H 1.0691 1.1485 0.6658 0.024 Uiso 1 1 calc R . . . .
C2 C 1.2501(10) 1.1071(5) 0.7221(3) 0.0239(19) Uani 1 1 d . . . . .
H2 H 1.2580 1.1356 0.7644 0.029 Uiso 1 1 calc R . . . .
C3 C 1.3426(10) 1.0513(4) 0.7037(3) 0.0214(17) Uani 1 1 d . . . . .
H3 H 1.4251 1.0365 0.7310 0.026 Uiso 1 1 calc R . . . .
C4 C 1.2911(11) 1.0214(5) 0.6376(3) 0.0249(19) Uani 1 1 d . . . . .
H4 H 1.3327 0.9825 0.6124 0.030 Uiso 1 1 calc R . . . .
C5 C 1.1674(9) 1.0591(4) 0.6151(3) 0.0164(17) Uani 1 1 d . . . . .
H5 H 1.1103 1.0495 0.5724 0.020 Uiso 1 1 calc R . . . .
C6 C 1.1768(9) 0.8937(4) 0.7129(3) 0.0157(18) Uani 1 1 d . . . . .
C7 C 1.2384(9) 0.8360(4) 0.6768(3) 0.0123(16) Uani 1 1 d . . . . .
H7 H 1.2608 0.8447 0.6371 0.015 Uiso 1 1 calc R . . . .
C8 C 1.2686(9) 0.7665(4) 0.6956(3) 0.0150(17) Uani 1 1 d . . . . .
H8 H 1.3144 0.7296 0.6705 0.018 Uiso 1 1 calc R . . . .
C9 C 1.2305(10) 0.7521(4) 0.7522(3) 0.0200(18) Uani 1 1 d . . . . .
H9 H 1.2484 0.7045 0.7656 0.024 Uiso 1 1 calc R . . . .
C10 C 1.1676(10) 0.8064(4) 0.7883(3) 0.0164(17) Uani 1 1 d . . . . .
H10 H 1.1399 0.7964 0.8265 0.020 Uiso 1 1 calc R . . . .
C11 C 1.0821(9) 0.9354(4) 0.8049(3) 0.0165(18) Uani 1 1 d . . . . .
C12 C 1.0618(9) 0.9999(4) 0.7805(3) 0.0120(17) Uani 1 1 d . . . . .
C13 C 1.0169(10) 1.0682(4) 0.8205(3) 0.0162(18) Uani 1 1 d . . . . .
C14 C 1.1171(10) 1.1242(4) 0.8593(3) 0.0215(19) Uani 1 1 d . . . . .
H14 H 1.2159 1.1167 0.8623 0.026 Uiso 1 1 calc R . . . .
C15 C 1.0743(11) 1.1885(5) 0.8922(3) 0.026(2) Uani 1 1 d . . . . .
H15 H 1.1437 1.2258 0.9168 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9338(11) 1.2005(5) 0.8907(3) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.9054 1.2462 0.9132 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8310(10) 1.1443(4) 0.8553(3) 0.0217(19) Uani 1 1 d . . . . .
H17 H 0.7331 1.1510 0.8554 0.026 Uiso 1 1 calc R . . . .
C18 C 0.8735(10) 1.0789(4) 0.8200(3) 0.0174(18) Uani 1 1 d . . . . .
H18 H 0.8042 1.0415 0.7955 0.021 Uiso 1 1 calc R . . . .
C19 C 0.9309(10) 0.9108(4) 0.8767(3) 0.0177(18) Uani 1 1 d . . . . .
H19 H 0.8527 0.9054 0.8407 0.021 Uiso 1 1 calc R . . . .
C20 C 0.9096(11) 0.9049(4) 0.9375(3) 0.026(2) Uani 1 1 d . . . . .
H20 H 0.8158 0.8982 0.9441 0.031 Uiso 1 1 calc R . . . .
C21 C 1.0225(12) 0.9086(5) 0.9882(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 1.0086 0.9018 1.0297 0.039 Uiso 1 1 calc R . . . .
C22 C 1.1587(11) 0.9226(5) 0.9788(3) 0.032(2) Uani 1 1 d . . . . .
H22 H 1.2381 0.9271 1.0142 0.039 Uiso 1 1 calc R . . . .
C23 C 1.1774(12) 0.9297(4) 0.9185(3) 0.0251(18) Uani 1 1 d . . . . .
H23 H 1.2702 0.9384 0.9115 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7981(9) 0.8957(4) 0.6725(3) 0.0115(16) Uani 1 1 d . . . . .
C25 C 0.8445(11) 0.8267(4) 0.6877(3) 0.0192(19) Uani 1 1 d . . . . .
H25 H 0.9275 0.8070 0.6745 0.023 Uiso 1 1 calc R . . . .
C26 C 0.7714(10) 0.7856(5) 0.7221(3) 0.0209(19) Uani 1 1 d . . . . .
H26 H 0.8042 0.7383 0.7322 0.025 Uiso 1 1 calc R . . . .
C27 C 0.6517(11) 0.8147(4) 0.7410(3) 0.0207(17) Uani 1 1 d . . . . .
H27 H 0.6017 0.7875 0.7647 0.025 Uiso 1 1 calc R . . . .
C28 C 0.6041(10) 0.8823(4) 0.7261(3) 0.0201(19) Uani 1 1 d . . . . .
H28 H 0.5215 0.9019 0.7397 0.024 Uiso 1 1 calc R . . . .
C29 C 0.6745(9) 0.9223(4) 0.6917(3) 0.0146(17) Uani 1 1 d . . . . .
H29 H 0.6386 0.9687 0.6808 0.018 Uiso 1 1 calc R . . . .
C30 C 0.9122(9) 0.8812(4) 0.5589(3) 0.0128(17) Uani 1 1 d . . . . .
C31 C 1.0304(10) 0.8752(4) 0.5323(3) 0.0160(18) Uani 1 1 d . . . . .
H31 H 1.1130 0.9064 0.5525 0.019 Uiso 1 1 calc R . . . .
C32 C 1.0308(10) 0.8232(4) 0.4751(3) 0.0162(17) Uani 1 1 d . . . . .
H32 H 1.1127 0.8214 0.4565 0.019 Uiso 1 1 calc R . . . .
C33 C 0.9199(10) 0.7765(4) 0.4465(3) 0.0186(19) Uani 1 1 d . . . . .
H33 H 0.9242 0.7400 0.4093 0.022 Uiso 1 1 calc R . . . .
C34 C 0.7963(10) 0.7818(4) 0.4721(3) 0.0204(19) Uani 1 1 d . . . . .
H34 H 0.7147 0.7501 0.4513 0.025 Uiso 1 1 calc R . . . .
C35 C 0.7939(10) 0.8339(4) 0.5283(3) 0.0154(17) Uani 1 1 d . . . . .
H35 H 0.7105 0.8371 0.5459 0.018 Uiso 1 1 calc R . . . .
C36 C 0.7889(9) 1.0214(4) 0.6042(3) 0.0127(17) Uani 1 1 d . . . . .
C37 C 0.7126(10) 1.0178(4) 0.5410(3) 0.0195(19) Uani 1 1 d . . . . .
H37 H 0.7226 0.9760 0.5087 0.023 Uiso 1 1 calc R . . . .
C38 C 0.6233(10) 1.0736(5) 0.5246(3) 0.0226(19) Uani 1 1 d . . . . .
H38 H 0.5734 1.0708 0.4809 0.027 Uiso 1 1 calc R . . . .
C39 C 0.6047(9) 1.1343(5) 0.5709(3) 0.022(2) Uani 1 1 d . . . . .
H39 H 0.5418 1.1726 0.5590 0.026 Uiso 1 1 calc R . . . .
C40 C 0.6777(10) 1.1392(4) 0.6345(3) 0.0212(19) Uani 1 1 d . . . . .
H40 H 0.6624 1.1796 0.6669 0.025 Uiso 1 1 calc R . . . .
C41 C 0.7743(9) 1.0840(4) 0.6504(3) 0.0157(17) Uani 1 1 d . . . . .
H41 H 0.8305 1.0891 0.6932 0.019 Uiso 1 1 calc R . . . .
Ru2 Ru 0.57013(8) 0.49842(3) 0.70017(2) 0.01287(17) Uani 1 1 d . . . . .
P2 P 0.7203(2) 0.45117(11) 0.63529(7) 0.0122(5) Uani 1 1 d . . . . .
N3 N 0.6252(8) 0.3778(3) 0.7769(2) 0.0154(15) Uani 1 1 d . . . . .
N4 N 0.8041(8) 0.4262(4) 0.8722(2) 0.0155(15) Uani 1 1 d . . . . .
C42 C 0.4775(10) 0.6094(4) 0.7324(3) 0.0204(18) Uani 1 1 d . . . . .
H42 H 0.5118 0.6396 0.7737 0.025 Uiso 1 1 calc R . . . .
C43 C 0.5258(9) 0.6151(4) 0.6751(3) 0.0162(17) Uani 1 1 d . . . . .
H43 H 0.5979 0.6492 0.6707 0.019 Uiso 1 1 calc R . . . .
C44 C 0.4450(10) 0.5595(4) 0.6251(3) 0.0226(19) Uani 1 1 d . . . . .
H44 H 0.4553 0.5502 0.5812 0.027 Uiso 1 1 calc R . . . .
C45 C 0.3460(9) 0.5197(4) 0.6509(3) 0.0199(17) Uani 1 1 d . . . . .
H45 H 0.2791 0.4805 0.6276 0.024 Uiso 1 1 calc R . . . .
C46 C 0.3677(10) 0.5504(5) 0.7180(3) 0.0269(19) Uani 1 1 d . . . . .
H46 H 0.3183 0.5347 0.7482 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5425(8) 0.3942(4) 0.7202(3) 0.0109(16) Uani 1 1 d . . . . .
C48 C 0.4444(10) 0.3359(4) 0.6857(3) 0.0187(18) Uani 1 1 d . . . . .
H48 H 0.3831 0.3444 0.6468 0.022 Uiso 1 1 calc R . . . .
C49 C 0.4319(10) 0.2674(4) 0.7048(3) 0.0185(18) Uani 1 1 d . . . . .
H49 H 0.3627 0.2299 0.6804 0.022 Uiso 1 1 calc R . . . .
C50 C 0.5245(10) 0.2541(5) 0.7618(3) 0.0212(19) Uani 1 1 d . . . . .
H50 H 0.5206 0.2066 0.7757 0.025 Uiso 1 1 calc R . . . .
C51 C 0.6179(10) 0.3086(4) 0.7963(3) 0.0171(17) Uani 1 1 d . . . . .
H51 H 0.6802 0.2996 0.8348 0.020 Uiso 1 1 calc R . . . .
C52 C 0.7191(9) 0.4389(4) 0.8102(3) 0.0124(17) Uani 1 1 d . . . . .
C53 C 0.7151(9) 0.5022(4) 0.7847(3) 0.0166(18) Uani 1 1 d . . . . .
C54 C 0.8076(9) 0.5679(4) 0.8214(3) 0.0132(17) Uani 1 1 d . . . . .
C55 C 0.7503(11) 0.6252(5) 0.8601(3) 0.028(2) Uani 1 1 d . . . . .
H55 H 0.6543 0.6201 0.8643 0.034 Uiso 1 1 calc R . . . .
C56 C 0.8333(12) 0.6905(5) 0.8929(3) 0.031(2) Uani 1 1 d . . . . .
H56 H 0.7930 0.7295 0.9185 0.037 Uiso 1 1 calc R . . . .
C57 C 0.9757(10) 0.6974(5) 0.8877(3) 0.025(2) Uani 1 1 d . . . . .
H57 H 1.0320 0.7414 0.9094 0.030 Uiso 1 1 calc R . . . .
C58 C 1.0321(11) 0.6421(5) 0.8521(3) 0.025(2) Uani 1 1 d . . . . .
H58 H 1.1292 0.6469 0.8495 0.030 Uiso 1 1 calc R . . . .
C59 C 0.9520(10) 0.5781(5) 0.8189(3) 0.0195(19) Uani 1 1 d . . . . .
H59 H 0.9953 0.5399 0.7938 0.023 Uiso 1 1 calc R . . . .
C60 C 0.7441(12) 0.4374(4) 0.9254(3) 0.0274(19) Uani 1 1 d . . . . .
H60 H 0.6483 0.4521 0.9215 0.033 Uiso 1 1 calc R . . . .
C61 C 0.8230(11) 0.4273(5) 0.9854(3) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.7810 0.4328 1.0225 0.037 Uiso 1 1 calc R . . . .
C62 C 0.9635(12) 0.4090(5) 0.9901(3) 0.031(2) Uani 1 1 d . . . . .
H62 H 1.0190 0.4031 1.0312 0.037 Uiso 1 1 calc R . . . .
C63 C 1.0253(10) 0.3992(4) 0.9366(3) 0.024(2) Uani 1 1 d . . . . .
H63 H 1.1219 0.3861 0.9400 0.028 Uiso 1 1 calc R . . . .
C64 C 0.9415(11) 0.4092(4) 0.8770(3) 0.023(2) Uani 1 1 d . . . . .
H64 H 0.9820 0.4039 0.8395 0.028 Uiso 1 1 calc R . . . .
C65 C 0.6454(10) 0.3824(4) 0.5613(3) 0.0148(18) Uani 1 1 d . . . . .
C66 C 0.4966(9) 0.3799(4) 0.5345(3) 0.0116(16) Uani 1 1 d . . . . .
H66 H 0.4362 0.4127 0.5553 0.014 Uiso 1 1 calc R . . . .
C67 C 0.4398(10) 0.3295(4) 0.4781(3) 0.0168(18) Uani 1 1 d . . . . .
H67 H 0.3409 0.3283 0.4598 0.020 Uiso 1 1 calc R . . . .
C68 C 0.5298(10) 0.2802(4) 0.4482(3) 0.0144(17) Uani 1 1 d . . . . .
H68 H 0.4914 0.2453 0.4099 0.017 Uiso 1 1 calc R . . . .
C69 C 0.6723(10) 0.2828(4) 0.4744(3) 0.0176(18) Uani 1 1 d . . . . .
H69 H 0.7323 0.2493 0.4541 0.021 Uiso 1 1 calc R . . . .
C70 C 0.7307(10) 0.3337(4) 0.5303(3) 0.0181(18) Uani 1 1 d . . . . .
H70 H 0.8303 0.3351 0.5474 0.022 Uiso 1 1 calc R . . . .
C71 C 0.8096(10) 0.5221(4) 0.6026(3) 0.0145(17) Uani 1 1 d . . . . .
C72 C 0.8745(10) 0.5852(4) 0.6467(3) 0.0190(19) Uani 1 1 d . . . . .
H72 H 0.8670 0.5907 0.6910 0.023 Uiso 1 1 calc R . . . .
C73 C 0.9487(9) 0.6392(4) 0.6268(3) 0.0193(18) Uani 1 1 d . . . . .
H73 H 0.9925 0.6813 0.6578 0.023 Uiso 1 1 calc R . . . .
C74 C 0.9617(9) 0.6339(4) 0.5625(3) 0.0196(19) Uani 1 1 d . . . . .
H74 H 1.0149 0.6713 0.5496 0.024 Uiso 1 1 calc R . . . .
C75 C 0.8954(10) 0.5729(5) 0.5179(3) 0.0205(18) Uani 1 1 d . . . . .
H75 H 0.9009 0.5688 0.4735 0.025 Uiso 1 1 calc R . . . .
C76 C 0.8196(9) 0.5168(4) 0.5379(3) 0.0115(16) Uani 1 1 d . . . . .
H76 H 0.7748 0.4750 0.5069 0.014 Uiso 1 1 calc R . . . .
C77 C 0.8688(9) 0.3969(4) 0.6714(3) 0.0125(16) Uani 1 1 d . . . . .
C78 C 1.0101(9) 0.4254(4) 0.6878(3) 0.0169(18) Uani 1 1 d . . . . .
H78 H 1.0330 0.4727 0.6772 0.020 Uiso 1 1 calc R . . . .
C79 C 1.1183(10) 0.3842(4) 0.7198(3) 0.0192(19) Uani 1 1 d . . . . .
H79 H 1.2143 0.4029 0.7300 0.023 Uiso 1 1 calc R . . . .
C80 C 1.0830(11) 0.3156(4) 0.7364(3) 0.0214(18) Uani 1 1 d . . . . .
H80 H 1.1547 0.2882 0.7595 0.026 Uiso 1 1 calc R . . . .
C81 C 0.9420(9) 0.2870(4) 0.7190(3) 0.0157(17) Uani 1 1 d . . . . .
H81 H 0.9186 0.2398 0.7298 0.019 Uiso 1 1 calc R . . . .
C82 C 0.8371(10) 0.3264(4) 0.6865(3) 0.0141(17) Uani 1 1 d . . . . .
H82 H 0.7422 0.3058 0.6741 0.017 Uiso 1 1 calc R . . . .
N5 N 0.4411(9) 0.7107(5) 0.8942(4) 0.055(2) Uani 1 1 d . . . . .
C83 C 0.4736(10) 0.7852(5) 0.9073(4) 0.051(2) Uani 1 1 d . . . . .
H83 H 0.4725 0.8106 0.8715 0.062 Uiso 1 1 calc R . . . .
C84 C 0.5086(11) 0.8277(6) 0.9687(4) 0.054(2) Uani 1 1 d . . . . .
H84 H 0.5246 0.8810 0.9750 0.065 Uiso 1 1 calc R . . . .
C85 C 0.5193(13) 0.7898(6) 1.0203(5) 0.062(3) Uani 1 1 d . . . . .
H85 H 0.5394 0.8171 1.0635 0.075 Uiso 1 1 calc R . . . .
C86 C 0.5003(14) 0.7100(7) 1.0089(5) 0.066(3) Uani 1 1 d . . . . .
H86 H 0.5148 0.6819 1.0435 0.079 Uiso 1 1 calc R . . . .
C87 C 0.4597(13) 0.6753(6) 0.9450(5) 0.067(3) Uani 1 1 d . . . . .
H87 H 0.4438 0.6220 0.9367 0.081 Uiso 1 1 calc R . . . .
F5 F 0.2209(7) 0.4883(3) 0.8654(2) 0.0467(15) Uani 1 1 d . . . . .
F6 F 0.4449(10) 0.4721(6) 0.8607(4) 0.134(3) Uani 1 1 d . . . . .
F7 F 0.3760(7) 0.4588(3) 0.9504(2) 0.0682(17) Uani 1 1 d . . . . .
F8 F 0.3099(11) 0.3723(4) 0.8638(4) 0.139(3) Uani 1 1 d . . . . .
B2 B 0.3394(12) 0.4472(6) 0.8841(4) 0.042(2) Uani 1 1 d . . . . .
F1 F 0.5028(7) 1.0701(3) 0.8469(3) 0.0707(18) Uani 1 1 d . . . . .
F2 F 0.6536(8) 0.9843(4) 0.8805(3) 0.070(2) Uani 1 1 d . . . . .
F3 F 0.4242(6) 0.9454(3) 0.8373(2) 0.0429(13) Uani 1 1 d . . . . .
F4 F 0.4817(8) 1.0215(4) 0.9345(3) 0.082(2) Uani 1 1 d . . . . .
B1 B 0.5130(11) 1.0062(5) 0.8759(4) 0.033(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.267(2) . ?
Ru1 C1 2.266(7) . ?
Ru1 C2 2.226(8) . ?
Ru1 C3 2.250(9) . ?
Ru1 C4 2.258(9) . ?
Ru1 C5 2.258(6) . ?
Ru1 C6 2.011(7) . ?
Ru1 C12 2.057(6) . ?
P1 C24 1.854(8) . ?
P1 C30 1.848(7) . ?
P1 C36 1.848(8) . ?
N1 C6 1.394(8) . ?
N1 C10 1.366(8) . ?
N1 C11 1.423(10) . ?
N2 C11 1.449(7) . ?
N2 C19 1.346(12) . ?
N2 C23 1.354(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.410(11) . ?
C1 C5 1.417(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.344(9) . ?
C12 C13 1.494(10) . ?
C13 C14 1.417(11) . ?
C13 C18 1.390(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.411(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.374(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(10) . ?
C24 C29 1.395(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(12) . ?
C30 C35 1.393(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.409(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.328(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(9) . ?
C36 C41 1.395(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(11) . ?
C41 H41 0.9500 . ?
Ru2 P2 2.271(2) . ?
Ru2 C42 2.247(8) . ?
Ru2 C43 2.266(7) . ?
Ru2 C44 2.240(7) . ?
Ru2 C45 2.259(8) . ?
Ru2 C46 2.237(10) . ?
Ru2 C47 2.013(7) . ?
Ru2 C53 2.031(7) . ?
P2 C65 1.846(8) . ?
P2 C71 1.835(8) . ?
P2 C77 1.842(8) . ?
N3 C47 1.381(8) . ?
N3 C51 1.377(8) . ?
N3 C52 1.410(9) . ?
N4 C52 1.458(7) . ?
N4 C60 1.362(10) . ?
N4 C64 1.344(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.411(10) . ?
C42 C46 1.441(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.427(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.432(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.417(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.406(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.337(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.336(9) . ?
C53 C54 1.481(10) . ?
C54 C55 1.398(12) . ?
C54 C59 1.410(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.410(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.402(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.335(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.388(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.425(12) . ?
C65 C70 1.383(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.408(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.366(12) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(10) . ?
C71 C76 1.389(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.370(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.409(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.401(11) . ?
C77 C82 1.402(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.407(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.400(13) . ?
C81 H81 0.9500 . ?
C81 C82 1.372(10) . ?
C82 H82 0.9500 . ?
N5 C83 1.341(11) . ?
N5 C87 1.327(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.377(12) . ?
C84 H84 0.9500 . ?
C84 C85 1.373(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.417(12) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(14) . ?
C87 H87 0.9500 . ?
F5 B2 1.387(12) . ?
F6 B2 1.324(13) . ?
F7 B2 1.364(10) . ?
F8 B2 1.351(13) . ?
F1 B1 1.385(10) . ?
F2 B1 1.398(12) . ?
F3 B1 1.413(10) . ?
F4 B1 1.330(10) . ?

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 P1 103.6(2) . . ?
C2 Ru1 P1 139.0(2) . . ?
C2 Ru1 C1 36.6(3) . . ?
C2 Ru1 C3 36.5(3) . . ?
C2 Ru1 C4 60.8(3) . . ?
C2 Ru1 C5 61.0(3) . . ?
C3 Ru1 P1 151.72(17) . . ?
C3 Ru1 C1 60.8(3) . . ?
C3 Ru1 C4 36.4(3) . . ?
C3 Ru1 C5 60.9(3) . . ?
C4 Ru1 P1 116.1(2) . . ?
C4 Ru1 C1 60.6(3) . . ?
C5 Ru1 P1 92.3(2) . . ?
C5 Ru1 C1 36.5(3) . . ?
C5 Ru1 C4 36.3(3) . . ?
C6 Ru1 P1 90.1(2) . . ?
C6 Ru1 C1 160.8(3) . . ?
C6 Ru1 C2 130.8(3) . . ?
C6 Ru1 C3 101.0(3) . . ?
C6 Ru1 C4 101.4(3) . . ?
C6 Ru1 C5 131.3(3) . . ?
C6 Ru1 C12 79.0(3) . . ?
C12 Ru1 P1 93.3(2) . . ?
C12 Ru1 C1 112.9(3) . . ?
C12 Ru1 C2 96.3(3) . . ?
C12 Ru1 C3 114.2(3) . . ?
C12 Ru1 C4 150.6(3) . . ?
C12 Ru1 C5 149.2(3) . . ?
C24 P1 Ru1 117.8(2) . . ?
C30 P1 Ru1 117.2(3) . . ?
C30 P1 C24 99.8(3) . . ?
C30 P1 C36 103.0(3) . . ?
C36 P1 Ru1 114.8(3) . . ?
C36 P1 C24 101.8(4) . . ?
C6 N1 C11 112.6(5) . . ?
C10 N1 C6 124.1(6) . . ?
C10 N1 C11 123.4(6) . . ?
C19 N2 C11 118.6(6) . . ?
C19 N2 C23 121.4(6) . . ?
C23 N2 C11 120.0(7) . . ?
Ru1 C1 H1 123.7 . . ?
C2 C1 Ru1 70.2(4) . . ?
C2 C1 H1 126.3 . . ?
C2 C1 C5 107.3(8) . . ?
C5 C1 Ru1 71.4(4) . . ?
C5 C1 H1 126.3 . . ?
Ru1 C2 H2 120.2 . . ?
C1 C2 Ru1 73.3(5) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 Ru1 72.6(5) . . ?
C3 C2 C1 108.8(7) . . ?
C3 C2 H2 125.6 . . ?
Ru1 C3 H3 122.6 . . ?
C2 C3 Ru1 70.8(5) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(7) . . ?
C4 C3 Ru1 72.1(5) . . ?
C4 C3 H3 126.2 . . ?
Ru1 C4 H4 122.6 . . ?
C3 C4 Ru1 71.5(5) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Ru1 71.8(5) . . ?
C5 C4 C3 108.4(8) . . ?
C5 C4 H4 125.8 . . ?
Ru1 C5 H5 121.7 . . ?
C1 C5 Ru1 72.1(4) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Ru1 71.8(4) . . ?
C4 C5 C1 107.9(7) . . ?
C4 C5 H5 126.1 . . ?
N1 C6 Ru1 116.5(5) . . ?
N1 C6 C7 114.2(6) . . ?
C7 C6 Ru1 129.3(5) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 C6 123.5(6) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(7) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.1 . . ?
N1 C10 H10 120.1 . . ?
C9 C10 N1 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
N1 C11 N2 115.9(6) . . ?
C12 C11 N1 117.9(6) . . ?
C12 C11 N2 125.7(7) . . ?
C11 C12 Ru1 114.0(5) . . ?
C11 C12 C13 119.7(6) . . ?
C13 C12 Ru1 125.7(4) . . ?
C14 C13 C12 121.7(8) . . ?
C18 C13 C12 120.2(8) . . ?
C18 C13 C14 118.0(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(9) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(9) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(9) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.2(8) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N2 C19 H19 120.2 . . ?
N2 C19 C20 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.3 . . ?
N2 C23 C22 119.9(10) . . ?
N2 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 P1 117.8(7) . . ?
C25 C24 C29 117.7(7) . . ?
C29 C24 P1 124.4(5) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(8) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(9) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.9(7) . . ?
C28 C29 H29 119.5 . . ?
C31 C30 P1 120.5(6) . . ?
C31 C30 C35 118.1(7) . . ?
C35 C30 P1 121.4(6) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(8) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(8) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(7) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 120.8(8) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 P1 125.6(6) . . ?
C37 C36 C41 118.5(7) . . ?
C41 C36 P1 115.8(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.1(7) . . ?
C41 C40 H40 120.5 . . ?
C36 C41 C40 120.7(6) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C42 Ru2 P2 138.9(2) . . ?
C42 Ru2 C43 36.4(3) . . ?
C42 Ru2 C45 61.8(3) . . ?
C43 Ru2 P2 103.8(2) . . ?
C44 Ru2 P2 93.5(2) . . ?
C44 Ru2 C42 60.8(3) . . ?
C44 Ru2 C43 36.9(3) . . ?
C44 Ru2 C45 37.1(3) . . ?
C45 Ru2 P2 117.3(2) . . ?
C45 Ru2 C43 62.3(3) . . ?
C46 Ru2 P2 153.23(18) . . ?
C46 Ru2 C42 37.5(3) . . ?
C46 Ru2 C43 62.1(3) . . ?
C46 Ru2 C44 61.3(3) . . ?
C46 Ru2 C45 36.7(3) . . ?
C47 Ru2 P2 89.3(2) . . ?
C47 Ru2 C42 131.8(3) . . ?
C47 Ru2 C43 161.9(3) . . ?
C47 Ru2 C44 131.4(3) . . ?
C47 Ru2 C45 100.6(3) . . ?
C47 Ru2 C46 100.8(3) . . ?
C47 Ru2 C53 78.4(3) . . ?
C53 Ru2 P2 95.0(2) . . ?
C53 Ru2 C42 94.4(3) . . ?
C53 Ru2 C43 112.3(3) . . ?
C53 Ru2 C44 149.1(3) . . ?
C53 Ru2 C45 147.7(3) . . ?
C53 Ru2 C46 111.2(3) . . ?
C65 P2 Ru2 117.8(3) . . ?
C71 P2 Ru2 114.9(3) . . ?
C71 P2 C65 102.1(3) . . ?
C71 P2 C77 103.1(4) . . ?
C77 P2 Ru2 117.0(2) . . ?
C77 P2 C65 99.4(3) . . ?
C47 N3 C52 111.9(5) . . ?
C51 N3 C47 123.0(6) . . ?
C51 N3 C52 125.1(5) . . ?
C60 N4 C52 118.5(7) . . ?
C64 N4 C52 120.1(6) . . ?
C64 N4 C60 121.2(7) . . ?
Ru2 C42 H42 122.7 . . ?
C43 C42 Ru2 72.5(4) . . ?
C43 C42 H42 125.5 . . ?
C43 C42 C46 109.0(6) . . ?
C46 C42 Ru2 70.9(4) . . ?
C46 C42 H42 125.5 . . ?
Ru2 C43 H43 123.3 . . ?
C42 C43 Ru2 71.0(4) . . ?
C42 C43 H43 126.8 . . ?
C42 C43 C44 106.4(7) . . ?
C44 C43 Ru2 70.5(4) . . ?
C44 C43 H43 126.8 . . ?
Ru2 C44 H44 121.9 . . ?
C43 C44 Ru2 72.5(4) . . ?
C43 C44 H44 125.0 . . ?
C43 C44 C45 110.0(6) . . ?
C45 C44 Ru2 72.2(4) . . ?
C45 C44 H44 125.0 . . ?
Ru2 C45 H45 123.4 . . ?
C44 C45 Ru2 70.7(5) . . ?
C44 C45 H45 126.8 . . ?
C46 C45 Ru2 70.8(5) . . ?
C46 C45 C44 106.5(7) . . ?
C46 C45 H45 126.8 . . ?
Ru2 C46 H46 121.7 . . ?
C42 C46 Ru2 71.6(5) . . ?
C42 C46 H46 125.9 . . ?
C45 C46 Ru2 72.5(5) . . ?
C45 C46 C42 108.1(7) . . ?
C45 C46 H46 125.9 . . ?
N3 C47 Ru2 116.9(5) . . ?
N3 C47 C48 114.4(6) . . ?
C48 C47 Ru2 128.7(5) . . ?
C47 C48 H48 118.1 . . ?
C49 C48 C47 123.9(7) . . ?
C49 C48 H48 118.1 . . ?
C48 C49 H49 121.0 . . ?
C48 C49 C50 118.1(7) . . ?
C50 C49 H49 121.0 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(7) . . ?
C51 C50 H50 120.2 . . ?
N3 C51 H51 119.5 . . ?
C50 C51 N3 120.9(6) . . ?
C50 C51 H51 119.5 . . ?
N3 C52 N4 114.3(5) . . ?
C53 C52 N3 118.1(6) . . ?
C53 C52 N4 127.4(7) . . ?
C52 C53 Ru2 114.7(6) . . ?
C52 C53 C54 118.3(6) . . ?
C54 C53 Ru2 126.9(5) . . ?
C55 C54 C53 119.2(8) . . ?
C55 C54 C59 116.7(8) . . ?
C59 C54 C53 124.1(8) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(10) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.6(9) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(9) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(10) . . ?
C59 C58 H58 119.4 . . ?
C54 C59 H59 119.2 . . ?
C58 C59 C54 121.7(9) . . ?
C58 C59 H59 119.2 . . ?
N4 C60 H60 120.0 . . ?
N4 C60 C61 120.0(9) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.7(8) . . ?
C62 C61 H61 120.7 . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(7) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 121.0 . . ?
C62 C63 C64 118.0(9) . . ?
C64 C63 H63 121.0 . . ?
N4 C64 C63 120.7(8) . . ?
N4 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 P2 119.6(6) . . ?
C70 C65 P2 121.6(7) . . ?
C70 C65 C66 118.7(7) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(8) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.7(8) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(7) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 120.9(8) . . ?
C70 C69 H69 119.5 . . ?
C65 C70 C69 120.7(8) . . ?
C65 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 P2 117.0(5) . . ?
C76 C71 P2 124.8(6) . . ?
C76 C71 C72 118.2(7) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.7(6) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.1 . . ?
C72 C73 C74 121.8(7) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.3(7) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.3(6) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.7(7) . . ?
C71 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C78 C77 P2 122.5(5) . . ?
C78 C77 C82 119.1(7) . . ?
C82 C77 P2 118.2(6) . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.3(7) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.3 . . ?
C80 C79 C78 119.4(9) . . ?
C80 C79 H79 120.3 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 119.9(8) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(7) . . ?
C82 C81 H81 119.7 . . ?
C77 C82 H82 119.7 . . ?
C81 C82 C77 120.5(8) . . ?
C81 C82 H82 119.7 . . ?
C87 N5 C83 116.0(9) . . ?
N5 C83 H83 117.5 . . ?
N5 C83 C84 125.0(9) . . ?
C84 C83 H83 117.5 . . ?
C83 C84 H84 121.4 . . ?
C85 C84 C83 117.2(10) . . ?
C85 C84 H84 121.4 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(10) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 121.7 . . ?
C87 C86 C85 116.5(10) . . ?
C87 C86 H86 121.7 . . ?
N5 C87 C86 125.0(11) . . ?
N5 C87 H87 117.5 . . ?
C86 C87 H87 117.5 . . ?
F6 B2 F5 108.0(8) . . ?
F6 B2 F7 109.5(9) . . ?
F6 B2 F8 112.3(10) . . ?
F7 B2 F5 108.9(8) . . ?
F8 B2 F5 110.8(9) . . ?
F8 B2 F7 107.3(8) . . ?
F1 B1 F2 106.2(8) . . ?
F1 B1 F3 111.9(6) . . ?
F2 B1 F3 107.3(8) . . ?
F4 B1 F1 110.6(8) . . ?
F4 B1 F2 110.7(7) . . ?
F4 B1 F3 110.1(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
Ru1 P1 C24 C25 -67.6(6) . . . . ?
Ru1 P1 C24 C29 107.5(5) . . . . ?
Ru1 P1 C30 C31 -17.0(6) . . . . ?
Ru1 P1 C30 C35 162.4(5) . . . . ?
Ru1 P1 C36 C37 132.2(7) . . . . ?
Ru1 P1 C36 C41 -47.6(7) . . . . ?
Ru1 C1 C2 C3 64.5(5) . . . . ?
Ru1 C1 C5 C4 -63.4(5) . . . . ?
Ru1 C2 C3 C4 63.1(6) . . . . ?
Ru1 C3 C4 C5 62.7(6) . . . . ?
Ru1 C4 C5 C1 63.5(5) . . . . ?
Ru1 C6 C7 C8 179.9(6) . . . . ?
Ru1 C12 C13 C14 -76.3(8) . . . . ?
Ru1 C12 C13 C18 103.0(8) . . . . ?
P1 C24 C25 C26 174.4(5) . . . . ?
P1 C24 C29 C28 -173.2(5) . . . . ?
P1 C30 C31 C32 -179.7(5) . . . . ?
P1 C30 C35 C34 -179.4(5) . . . . ?
P1 C36 C37 C38 179.2(7) . . . . ?
P1 C36 C41 C40 -176.0(6) . . . . ?
N1 C6 C7 C8 -1.5(12) . . . . ?
N1 C11 C12 Ru1 0.6(10) . . . . ?
N1 C11 C12 C13 -171.1(7) . . . . ?
N2 C11 C12 Ru1 172.1(6) . . . . ?
N2 C11 C12 C13 0.4(13) . . . . ?
N2 C19 C20 C21 -3.6(12) . . . . ?
C1 C2 C3 Ru1 -64.9(6) . . . . ?
C1 C2 C3 C4 -1.7(9) . . . . ?
C2 C1 C5 Ru1 61.3(5) . . . . ?
C2 C1 C5 C4 -2.1(9) . . . . ?
C2 C3 C4 Ru1 -62.3(6) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C3 C4 C5 Ru1 -62.5(5) . . . . ?
C3 C4 C5 C1 1.0(9) . . . . ?
C5 C1 C2 Ru1 -62.1(5) . . . . ?
C5 C1 C2 C3 2.3(9) . . . . ?
C6 N1 C10 C9 2.4(13) . . . . ?
C6 N1 C11 N2 -171.8(7) . . . . ?
C6 N1 C11 C12 0.5(10) . . . . ?
C6 C7 C8 C9 2.7(12) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C8 C9 C10 N1 -1.1(13) . . . . ?
C10 N1 C6 Ru1 177.7(6) . . . . ?
C10 N1 C6 C7 -1.1(12) . . . . ?
C10 N1 C11 N2 9.2(11) . . . . ?
C10 N1 C11 C12 -178.5(8) . . . . ?
C11 N1 C6 Ru1 -1.3(9) . . . . ?
C11 N1 C6 C7 179.9(7) . . . . ?
C11 N1 C10 C9 -178.7(7) . . . . ?
C11 N2 C19 C20 -176.0(7) . . . . ?
C11 N2 C23 C22 177.2(7) . . . . ?
C11 C12 C13 C14 94.3(9) . . . . ?
C11 C12 C13 C18 -86.4(9) . . . . ?
C12 C13 C14 C15 175.8(6) . . . . ?
C12 C13 C18 C17 -177.3(5) . . . . ?
C13 C14 C15 C16 1.9(10) . . . . ?
C14 C13 C18 C17 2.0(9) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C15 C16 C17 C18 -2.9(10) . . . . ?
C16 C17 C18 C13 1.2(9) . . . . ?
C18 C13 C14 C15 -3.5(9) . . . . ?
C19 N2 C11 N1 -107.6(9) . . . . ?
C19 N2 C11 C12 80.8(11) . . . . ?
C19 N2 C23 C22 -1.2(12) . . . . ?
C19 C20 C21 C22 3.5(13) . . . . ?
C20 C21 C22 C23 -2.3(14) . . . . ?
C21 C22 C23 N2 1.1(12) . . . . ?
C23 N2 C11 N1 74.0(9) . . . . ?
C23 N2 C11 C12 -97.7(10) . . . . ?
C23 N2 C19 C20 2.4(12) . . . . ?
C24 P1 C30 C31 -145.4(6) . . . . ?
C24 P1 C30 C35 34.0(6) . . . . ?
C24 P1 C36 C37 -99.5(8) . . . . ?
C24 P1 C36 C41 80.8(7) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C25 C24 C29 C28 1.9(10) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C26 C27 C28 C29 0.3(11) . . . . ?
C27 C28 C29 C24 -1.5(10) . . . . ?
C29 C24 C25 C26 -1.1(10) . . . . ?
C30 P1 C24 C25 60.4(6) . . . . ?
C30 P1 C24 C29 -124.5(6) . . . . ?
C30 P1 C36 C37 3.7(8) . . . . ?
C30 P1 C36 C41 -176.1(7) . . . . ?
C30 C31 C32 C33 -2.6(10) . . . . ?
C31 C30 C35 C34 0.1(10) . . . . ?
C31 C32 C33 C34 3.3(10) . . . . ?
C32 C33 C34 C35 -2.3(10) . . . . ?
C33 C34 C35 C30 0.7(10) . . . . ?
C35 C30 C31 C32 0.8(10) . . . . ?
C36 P1 C24 C25 166.0(5) . . . . ?
C36 P1 C24 C29 -18.9(6) . . . . ?
C36 P1 C30 C31 110.0(6) . . . . ?
C36 P1 C30 C35 -70.6(6) . . . . ?
C36 C37 C38 C39 -1.3(14) . . . . ?
C37 C36 C41 C40 4.3(12) . . . . ?
C37 C38 C39 C40 0.4(14) . . . . ?
C38 C39 C40 C41 2.7(13) . . . . ?
C39 C40 C41 C36 -5.1(13) . . . . ?
C41 C36 C37 C38 -1.1(13) . . . . ?
Ru2 P2 C65 C66 21.5(6) . . . . ?
Ru2 P2 C65 C70 -159.6(5) . . . . ?
Ru2 P2 C71 C72 48.8(7) . . . . ?
Ru2 P2 C71 C76 -132.5(7) . . . . ?
Ru2 P2 C77 C78 -107.4(6) . . . . ?
Ru2 P2 C77 C82 68.6(6) . . . . ?
Ru2 C42 C43 C44 62.1(5) . . . . ?
Ru2 C42 C46 C45 -63.7(6) . . . . ?
Ru2 C43 C44 C45 62.9(5) . . . . ?
Ru2 C44 C45 C46 62.2(5) . . . . ?
Ru2 C45 C46 C42 63.2(6) . . . . ?
Ru2 C47 C48 C49 -178.0(7) . . . . ?
Ru2 C53 C54 C55 78.3(8) . . . . ?
Ru2 C53 C54 C59 -100.1(8) . . . . ?
P2 C65 C66 C67 178.6(5) . . . . ?
P2 C65 C70 C69 -179.5(5) . . . . ?
P2 C71 C72 C73 177.1(7) . . . . ?
P2 C71 C76 C75 -177.5(6) . . . . ?
P2 C77 C78 C79 175.1(5) . . . . ?
P2 C77 C82 C81 -173.8(5) . . . . ?
N3 C47 C48 C49 -1.4(12) . . . . ?
N3 C52 C53 Ru2 0.1(10) . . . . ?
N3 C52 C53 C54 176.6(7) . . . . ?
N4 C52 C53 Ru2 -175.5(6) . . . . ?
N4 C52 C53 C54 1.1(13) . . . . ?
N4 C60 C61 C62 2.7(13) . . . . ?
C42 C43 C44 Ru2 -62.4(5) . . . . ?
C42 C43 C44 C45 0.5(9) . . . . ?
C43 C42 C46 Ru2 62.9(6) . . . . ?
C43 C42 C46 C45 -0.8(9) . . . . ?
C43 C44 C45 Ru2 -63.1(6) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C44 C45 C46 Ru2 -62.1(5) . . . . ?
C44 C45 C46 C42 1.0(9) . . . . ?
C46 C42 C43 Ru2 -61.9(5) . . . . ?
C46 C42 C43 C44 0.2(9) . . . . ?
C47 N3 C51 C50 -2.7(13) . . . . ?
C47 N3 C52 N4 177.0(7) . . . . ?
C47 N3 C52 C53 0.9(10) . . . . ?
C47 C48 C49 C50 -1.2(13) . . . . ?
C48 C49 C50 C51 2.0(13) . . . . ?
C49 C50 C51 N3 -0.1(13) . . . . ?
C51 N3 C47 Ru2 -179.6(6) . . . . ?
C51 N3 C47 C48 3.4(11) . . . . ?
C51 N3 C52 N4 -4.9(11) . . . . ?
C51 N3 C52 C53 179.0(8) . . . . ?
C52 N3 C47 Ru2 -1.5(8) . . . . ?
C52 N3 C47 C48 -178.6(7) . . . . ?
C52 N3 C51 C50 179.4(8) . . . . ?
C52 N4 C60 C61 -178.7(7) . . . . ?
C52 N4 C64 C63 178.0(7) . . . . ?
C52 C53 C54 C55 -97.7(9) . . . . ?
C52 C53 C54 C59 83.8(9) . . . . ?
C53 C54 C55 C56 -176.7(6) . . . . ?
C53 C54 C59 C58 177.3(5) . . . . ?
C54 C55 C56 C57 -1.1(10) . . . . ?
C55 C54 C59 C58 -1.2(9) . . . . ?
C55 C56 C57 C58 -0.5(11) . . . . ?
C56 C57 C58 C59 1.2(10) . . . . ?
C57 C58 C59 C54 -0.3(9) . . . . ?
C59 C54 C55 C56 1.9(9) . . . . ?
C60 N4 C52 N3 -81.7(9) . . . . ?
C60 N4 C52 C53 93.9(10) . . . . ?
C60 N4 C64 C63 2.9(12) . . . . ?
C60 C61 C62 C63 -1.4(13) . . . . ?
C61 C62 C63 C64 0.7(12) . . . . ?
C62 C63 C64 N4 -1.4(12) . . . . ?
C64 N4 C52 N3 103.0(9) . . . . ?
C64 N4 C52 C53 -81.3(11) . . . . ?
C64 N4 C60 C61 -3.5(12) . . . . ?
C65 P2 C71 C72 177.6(7) . . . . ?
C65 P2 C71 C76 -3.7(8) . . . . ?
C65 P2 C77 C78 124.7(6) . . . . ?
C65 P2 C77 C82 -59.3(6) . . . . ?
C65 C66 C67 C68 0.9(9) . . . . ?
C66 C65 C70 C69 -0.6(10) . . . . ?
C66 C67 C68 C69 -0.7(10) . . . . ?
C67 C68 C69 C70 -0.3(10) . . . . ?
C68 C69 C70 C65 0.9(10) . . . . ?
C70 C65 C66 C67 -0.3(10) . . . . ?
C71 P2 C65 C66 -105.4(6) . . . . ?
C71 P2 C65 C70 73.5(6) . . . . ?
C71 P2 C77 C78 19.8(6) . . . . ?
C71 P2 C77 C82 -164.2(5) . . . . ?
C71 C72 C73 C74 0.5(13) . . . . ?
C72 C71 C76 C75 1.2(12) . . . . ?
C72 C73 C74 C75 1.1(12) . . . . ?
C73 C74 C75 C76 -1.5(12) . . . . ?
C74 C75 C76 C71 0.4(13) . . . . ?
C76 C71 C72 C73 -1.6(12) . . . . ?
C77 P2 C65 C66 148.9(5) . . . . ?
C77 P2 C65 C70 -32.2(6) . . . . ?
C77 P2 C71 C72 -79.6(7) . . . . ?
C77 P2 C71 C76 99.1(7) . . . . ?
C77 C78 C79 C80 -1.5(10) . . . . ?
C78 C77 C82 C81 2.3(10) . . . . ?
C78 C79 C80 C81 2.4(11) . . . . ?
C79 C80 C81 C82 -1.0(11) . . . . ?
C80 C81 C82 C77 -1.4(11) . . . . ?
C82 C77 C78 C79 -0.9(10) . . . . ?
N5 C83 C84 C85 4.3(16) . . . . ?
C83 N5 C87 C86 4.4(17) . . . . ?
C83 C84 C85 C86 2.5(18) . . . . ?
C84 C85 C86 C87 -5.3(19) . . . . ?
C85 C86 C87 N5 2(2) . . . . ?
C87 N5 C83 C84 -7.6(16) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -1 -1 0.1127 1.0004 -0.9979 -0.9933 0.0553 -0.0556 -0.0385
0 0 -1 0.0061 0.0004 -0.0013 -0.9997 0.0319 0.0109 0.0071
1 1 -1 0.1073 0.9998 1.0012 -0.9956 0.0293 -0.0712 0.0358
-1 2 0 0.1119 -1.0003 1.9962 -0.0076 -0.0364 0.0587 0.0828
-1 -1 1 0.1313 -0.9998 -1.0012 0.9956 -0.0293 0.0712 -0.0358
0 0 1 0.0201 -0.0004 0.0013 0.9997 -0.0319 -0.0109 -0.0071
-1 1 0 0.0850 -1.0000 0.9966 -0.0064 -0.0234 0.0665 0.0456

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'oil on loop'
#end
