# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_9_PF6
_database_code_depnum_ccdc_archive 'CCDC 1544945'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 N6 Ru, 2(F6 P), C7 H8'
_chemical_formula_sum            'C39 H36 F12 N6 P2 Ru'
_chemical_formula_weight         979.75

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.5230(4)
_cell_length_b                   19.4563(5)
_cell_length_c                   13.0240(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.028(2)
_cell_angle_gamma                90
_cell_volume                     3932.88(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11757
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.64

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            30368
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9036
_reflns_number_gt                7378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+4.3150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9036
_refine_ls_number_parameters     655
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.28560(2) 0.49238(2) 0.72452(2) 0.01653(6) Uani 1 1 d . . . . .
C1 C 0.30880(17) 0.39812(13) 0.5340(2) 0.0233(5) Uani 1 1 d . . . . .
H1 H 0.2787 0.3637 0.5706 0.028 Uiso 1 1 calc R U . . .
C2 C 0.34014(18) 0.38223(15) 0.4381(2) 0.0291(6) Uani 1 1 d . . . . .
H2 H 0.3323 0.3376 0.4099 0.035 Uiso 1 1 calc R U . . .
C3 C 0.38293(19) 0.43237(16) 0.3841(2) 0.0337(7) Uani 1 1 d . . . . .
H3 H 0.4050 0.4226 0.3181 0.040 Uiso 1 1 calc R U . . .
C4 C 0.39334(18) 0.49667(15) 0.4267(2) 0.0282(6) Uani 1 1 d . . . . .
H4 H 0.4221 0.5317 0.3899 0.034 Uiso 1 1 calc R U . . .
C5 C 0.36168(16) 0.51003(13) 0.5236(2) 0.0210(5) Uani 1 1 d . . . . .
C6 C 0.37191(16) 0.57674(13) 0.57670(19) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.40698(17) 0.63677(14) 0.5379(2) 0.0259(6) Uani 1 1 d . . . . .
H7 H 0.4299 0.6377 0.4707 0.031 Uiso 1 1 calc R U . . .
C8 C 0.40805(18) 0.69525(14) 0.5986(2) 0.0292(6) Uani 1 1 d . . . . .
H8 H 0.4320 0.7367 0.5731 0.035 Uiso 1 1 calc R U . . .
C9 C 0.37446(17) 0.69352(14) 0.6962(2) 0.0259(6) Uani 1 1 d . . . . .
H9 H 0.3744 0.7337 0.7375 0.031 Uiso 1 1 calc R U . . .
C10 C 0.34089(16) 0.63238(13) 0.7330(2) 0.0207(5) Uani 1 1 d . . . . .
C11 C 0.30301(15) 0.62062(13) 0.8343(2) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.29852(16) 0.67049(13) 0.9104(2) 0.0242(6) Uani 1 1 d . . . . .
H12 H 0.3203 0.7154 0.8986 0.029 Uiso 1 1 calc R U . . .
C13 C 0.26220(17) 0.65434(15) 1.0029(2) 0.0281(6) Uani 1 1 d . . . . .
H13 H 0.2568 0.6884 1.0546 0.034 Uiso 1 1 calc R U . . .
C14 C 0.23365(18) 0.58791(15) 1.0199(2) 0.0290(6) Uani 1 1 d . . . . .
H14 H 0.2096 0.5756 1.0839 0.035 Uiso 1 1 calc R U . . .
C15 C 0.24072(17) 0.53989(15) 0.9423(2) 0.0263(6) Uani 1 1 d . . . . .
H15 H 0.2214 0.4943 0.9545 0.032 Uiso 1 1 calc R U . . .
C16 C 0.23857(19) 0.36067(14) 0.8447(2) 0.0286(6) Uani 1 1 d . . . . .
H16 H 0.2983 0.3571 0.8608 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1830(2) 0.31328(15) 0.8869(2) 0.0348(7) Uani 1 1 d . . . . .
H17 H 0.2051 0.2785 0.9313 0.042 Uiso 1 1 calc R U . . .
C18 C 0.09553(19) 0.31619(15) 0.8647(2) 0.0309(6) Uani 1 1 d . . . . .
C19 C 0.06726(18) 0.36968(14) 0.8022(2) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.0075 0.3743 0.7867 0.033 Uiso 1 1 calc R U . . .
C20 C 0.12507(16) 0.41662(13) 0.7620(2) 0.0219(5) Uani 1 1 d . . . . .
C21 C 0.09860(16) 0.47624(13) 0.6990(2) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.01441(17) 0.48961(13) 0.6676(2) 0.0243(6) Uani 1 1 d . . . . .
H22 H -0.0299 0.4583 0.6852 0.029 Uiso 1 1 calc R U . . .
C23 C -0.00601(17) 0.54783(13) 0.6112(2) 0.0246(6) Uani 1 1 d . . . . .
C24 C 0.06155(17) 0.59116(14) 0.5862(2) 0.0245(6) Uani 1 1 d . . . . .
H24 H 0.0508 0.6314 0.5466 0.029 Uiso 1 1 calc R U . . .
C25 C 0.14407(17) 0.57574(13) 0.6188(2) 0.0223(5) Uani 1 1 d . . . . .
H25 H 0.1892 0.6063 0.6014 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0338(2) 0.26369(16) 0.9046(3) 0.0407(8) Uani 1 1 d . . . . .
H26A H 0.0286 0.2257 0.8555 0.061 Uiso 1 1 calc R U . . .
H26B H -0.0228 0.2850 0.9136 0.061 Uiso 1 1 calc R U . . .
H26C H 0.0552 0.2461 0.9708 0.061 Uiso 1 1 calc R U . . .
C27 C -0.09707(18) 0.56353(15) 0.5782(2) 0.0313(7) Uani 1 1 d . . . . .
H27A H -0.1297 0.5206 0.5719 0.047 Uiso 1 1 calc R U . . .
H27B H -0.0971 0.5871 0.5118 0.047 Uiso 1 1 calc R U . . .
H27C H -0.1239 0.5931 0.6295 0.047 Uiso 1 1 calc R U . . .
C28 C 0.43497(18) 0.39408(13) 0.7480(2) 0.0240(6) Uani 1 1 d . . . . .
H28 H 0.3967 0.3647 0.7109 0.029 Uiso 1 1 calc R U . . .
C29 C 0.51695(19) 0.37058(15) 0.7703(2) 0.0307(6) Uani 1 1 d . . . . .
H29 H 0.5345 0.3262 0.7485 0.037 Uiso 1 1 calc R U . . .
C30 C 0.57317(19) 0.41254(16) 0.8249(2) 0.0326(7) Uani 1 1 d . . . . .
H30 H 0.6305 0.3981 0.8398 0.039 Uiso 1 1 calc R U . . .
C31 C 0.54438(18) 0.47574(15) 0.8572(2) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.5810 0.5050 0.8967 0.034 Uiso 1 1 calc R U . . .
C32 C 0.46139(17) 0.49610(13) 0.83126(19) 0.0215(5) Uani 1 1 d . . . . .
H32 H 0.4423 0.5400 0.8533 0.026 Uiso 1 1 calc R U . . .
N1 N 0.31917(13) 0.46039(10) 0.57777(16) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.34047(12) 0.57584(10) 0.67239(16) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.27379(13) 0.55495(11) 0.85058(16) 0.0203(4) Uani 1 1 d . . . . .
N4 N 0.21167(14) 0.41174(11) 0.78176(16) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.16394(13) 0.51936(10) 0.67426(16) 0.0188(4) Uani 1 1 d . . . . .
N6 N 0.40632(13) 0.45638(11) 0.77614(16) 0.0192(4) Uani 1 1 d . . . . .
P1 P 0.42093(9) 0.30723(7) 0.07228(9) 0.0288(3) Uani 0.917(3) 1 d D U P A 1
F1 F 0.3346(2) 0.26660(17) 0.0959(3) 0.0780(10) Uani 0.917(3) 1 d D U P A 1
F2 F 0.4756(3) 0.24016(18) 0.1000(3) 0.0684(8) Uani 0.917(3) 1 d D U P A 1
F3 F 0.50708(15) 0.34596(14) 0.0460(2) 0.0629(8) Uani 0.917(3) 1 d D U P A 1
F4 F 0.36665(17) 0.37351(11) 0.0431(2) 0.0577(8) Uani 0.917(3) 1 d D U P A 1
F5 F 0.41305(15) 0.28150(12) -0.04426(15) 0.0434(6) Uani 0.917(3) 1 d D U P A 1
F6 F 0.42922(18) 0.33245(14) 0.18812(17) 0.0598(8) Uani 0.917(3) 1 d D U P A 1
P1' P 0.4116(11) 0.3071(9) 0.0962(11) 0.0288(3) Uani 0.083(3) 1 d D U P A 2
F1' F 0.3403(17) 0.2562(13) 0.053(2) 0.050(5) Uani 0.083(3) 1 d D U P A 2
F2' F 0.483(2) 0.2476(17) 0.098(3) 0.0684(8) Uani 0.083(3) 1 d D U P A 2
F3' F 0.4859(13) 0.3589(11) 0.126(2) 0.050(5) Uani 0.083(3) 1 d D U P A 2
F4' F 0.3467(17) 0.3696(12) 0.094(2) 0.0577(8) Uani 0.083(3) 1 d D U P A 2
F5' F 0.4364(17) 0.3185(14) -0.0239(14) 0.053(4) Uani 0.083(3) 1 d D U P A 2
F6' F 0.3862(16) 0.2903(13) 0.2078(13) 0.051(4) Uani 0.083(3) 1 d D U P A 2
P2 P 0.18376(5) 0.66343(4) 0.33523(6) 0.03325(19) Uani 1 1 d . . . . .
F7 F 0.17302(12) 0.73985(9) 0.29301(14) 0.0410(4) Uani 1 1 d . . . . .
F8 F 0.20889(12) 0.69220(9) 0.44631(13) 0.0396(4) Uani 1 1 d . . . . .
F9 F 0.19453(14) 0.58662(10) 0.37823(18) 0.0578(6) Uani 1 1 d . . . . .
F10 F 0.15651(15) 0.63407(13) 0.22436(16) 0.0667(7) Uani 1 1 d . . . . .
F11 F 0.08448(11) 0.66271(10) 0.36613(13) 0.0401(4) Uani 1 1 d . . . . .
F12 F 0.28294(12) 0.66459(11) 0.30449(19) 0.0592(6) Uani 1 1 d . . . . .
C1S C 0.1139(4) 0.3427(3) 0.1762(3) 0.0510(13) Uani 0.710(4) 1 d D U P B 1
H1S H 0.1565 0.3123 0.2031 0.061 Uiso 0.710(4) 1 calc R U P B 1
C2S C 0.0297(3) 0.3211(3) 0.1555(3) 0.0543(13) Uani 0.710(4) 1 d D U P B 1
H2S H 0.0148 0.2746 0.1685 0.065 Uiso 0.710(4) 1 calc R U P B 1
C3S C -0.0316(4) 0.3642(3) 0.1176(3) 0.0536(16) Uani 0.710(4) 1 d D U P B 1
H3S H -0.0884 0.3478 0.1046 0.064 Uiso 0.710(4) 1 calc R U P B 1
C4S C -0.0115(3) 0.4323(3) 0.0977(4) 0.0497(13) Uani 0.710(4) 1 d D U P B 1
H4S H -0.0539 0.4629 0.0709 0.060 Uiso 0.710(4) 1 calc R U P B 1
C5S C 0.0716(3) 0.4548(3) 0.1177(4) 0.0553(15) Uani 0.710(4) 1 d D U P B 1
H5S H 0.0866 0.5013 0.1050 0.066 Uiso 0.710(4) 1 calc R U P B 1
C6S C 0.1318(4) 0.4104(3) 0.1554(3) 0.0551(13) Uani 0.710(4) 1 d D U P B 1
C7S C 0.2244(4) 0.4343(4) 0.1798(5) 0.0706(19) Uani 0.710(4) 1 d D U P B 1
H7S1 H 0.2526 0.4474 0.1160 0.106 Uiso 0.710(4) 1 calc R U P B 1
H7S2 H 0.2566 0.3968 0.2129 0.106 Uiso 0.710(4) 1 calc R U P B 1
H7S3 H 0.2229 0.4740 0.2261 0.106 Uiso 0.710(4) 1 calc R U P B 1
C1S' C 0.0817(9) 0.3229(7) 0.1585(12) 0.053(2) Uani 0.290(4) 1 d D U P B 2
H1S' H 0.0413 0.2863 0.1540 0.064 Uiso 0.290(4) 1 calc R U P B 2
C2S' C 0.1627(7) 0.3037(6) 0.1870(9) 0.045(2) Uani 0.290(4) 1 d D U P B 2
H2S' H 0.1810 0.2580 0.2014 0.054 Uiso 0.290(4) 1 calc R U P B 2
C3S' C 0.2116(8) 0.3588(7) 0.1914(11) 0.060(2) Uani 0.290(4) 1 d D U P B 2
H3S' H 0.2706 0.3551 0.2115 0.072 Uiso 0.290(4) 1 calc R U P B 2
C4S' C 0.1758(11) 0.4245(8) 0.1658(14) 0.062(2) Uani 0.290(4) 1 d D U P B 2
H4S' H 0.2101 0.4626 0.1867 0.074 Uiso 0.290(4) 1 calc R U P B 2
C5S' C 0.1014(10) 0.4411(8) 0.1168(15) 0.059(2) Uani 0.290(4) 1 d D U P B 2
H5S' H 0.0883 0.4815 0.0786 0.071 Uiso 0.290(4) 1 calc R U P B 2
C6S' C 0.0487(8) 0.3856(7) 0.1353(10) 0.0561(19) Uani 0.290(4) 1 d D U P B 2
C7S' C -0.0466(9) 0.3924(10) 0.1176(13) 0.056(4) Uani 0.290(4) 1 d D U P B 2
H7S4 H -0.0604 0.3851 0.0447 0.083 Uiso 0.290(4) 1 calc R U P B 2
H7S5 H -0.0651 0.4385 0.1378 0.083 Uiso 0.290(4) 1 calc R U P B 2
H7S6 H -0.0766 0.3581 0.1588 0.083 Uiso 0.290(4) 1 calc R U 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
Ru1 N2 1.961(2) . ?
Ru1 N3 2.055(2) . ?
Ru1 N5 2.056(2) . ?
Ru1 N1 2.085(2) . ?
Ru1 N4 2.089(2) . ?
Ru1 N6 2.100(2) . ?
C1 N1 1.347(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.372(3) . ?
C5 C6 1.478(4) . ?
C6 N2 1.347(3) . ?
C6 C7 1.388(4) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.354(3) . ?
C10 C11 1.473(4) . ?
C11 N3 1.373(3) . ?
C11 C12 1.389(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.342(3) . ?
C15 H15 0.9500 . ?
C16 N4 1.350(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C26 1.500(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 N4 1.367(3) . ?
C20 C21 1.475(4) . ?
C21 N5 1.360(3) . ?
C21 C22 1.387(4) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 C27 1.501(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 N5 1.346(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N6 1.344(3) . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 N6 1.350(3) . ?
C32 H32 0.9500 . ?
P1 F3 1.578(3) . ?
P1 F4 1.583(2) . ?
P1 F6 1.589(2) . ?
P1 F1 1.591(3) . ?
P1 F2 1.595(3) . ?
P1 F5 1.601(2) . ?
P1' F6' 1.549(15) . ?
P1' F3' 1.574(16) . ?
P1' F4' 1.580(16) . ?
P1' F1' 1.582(16) . ?
P1' F2' 1.600(16) . ?
P1' F5' 1.633(15) . ?
P2 F7 1.593(2) . ?
P2 F8 1.5931(19) . ?
P2 F12 1.5979(19) . ?
P2 F11 1.5998(18) . ?
P2 F10 1.603(2) . ?
P2 F9 1.604(2) . ?
C1S C6S 1.373(5) . ?
C1S C2S 1.395(5) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.355(6) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.387(6) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.382(6) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.358(6) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.538(8) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C1S' C6S' 1.354(14) . ?
C1S' C2S' 1.358(14) . ?
C1S' H1S' 0.9500 . ?
C2S' C3S' 1.316(14) . ?
C2S' H2S' 0.9500 . ?
C3S' C4S' 1.430(15) . ?
C3S' H3S' 0.9500 . ?
C4S' C5S' 1.350(16) . ?
C4S' H4S' 0.9500 . ?
C5S' C6S' 1.378(15) . ?
C5S' H5S' 0.9500 . ?
C6S' C7S' 1.499(15) . ?
C7S' H7S4 0.9800 . ?
C7S' H7S5 0.9800 . ?
C7S' H7S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N3 80.30(8) . . ?
N2 Ru1 N5 94.62(8) . . ?
N3 Ru1 N5 90.48(8) . . ?
N2 Ru1 N1 79.20(8) . . ?
N3 Ru1 N1 159.49(8) . . ?
N5 Ru1 N1 91.58(8) . . ?
N2 Ru1 N4 172.02(8) . . ?
N3 Ru1 N4 95.87(8) . . ?
N5 Ru1 N4 78.34(8) . . ?
N1 Ru1 N4 104.53(8) . . ?
N2 Ru1 N6 89.80(8) . . ?
N3 Ru1 N6 91.93(8) . . ?
N5 Ru1 N6 175.27(8) . . ?
N1 Ru1 N6 87.58(8) . . ?
N4 Ru1 N6 97.36(8) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 123.6(2) . . ?
N2 C6 C7 120.0(2) . . ?
N2 C6 C5 112.6(2) . . ?
C7 C6 C5 127.5(2) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 119.6(2) . . ?
N2 C10 C11 113.5(2) . . ?
C9 C10 C11 127.0(2) . . ?
N3 C11 C12 121.3(2) . . ?
N3 C11 C10 114.9(2) . . ?
C12 C11 C10 123.8(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 122.7(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 122.9(3) . . ?
N4 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 C26 122.1(3) . . ?
C19 C18 C26 121.1(3) . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
N4 C20 C19 121.5(2) . . ?
N4 C20 C21 115.0(2) . . ?
C19 C20 C21 123.5(2) . . ?
N5 C21 C22 121.2(2) . . ?
N5 C21 C20 114.6(2) . . ?
C22 C21 C20 124.3(2) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 117.1(2) . . ?
C22 C23 C27 121.6(2) . . ?
C24 C23 C27 121.4(2) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N5 C25 C24 123.1(2) . . ?
N5 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 C29 123.4(3) . . ?
N6 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N6 C32 C31 123.0(2) . . ?
N6 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Ru1 128.77(18) . . ?
C5 N1 Ru1 113.04(16) . . ?
C6 N2 C10 122.1(2) . . ?
C6 N2 Ru1 119.88(16) . . ?
C10 N2 Ru1 117.96(17) . . ?
C15 N3 C11 118.2(2) . . ?
C15 N3 Ru1 128.56(18) . . ?
C11 N3 Ru1 113.18(17) . . ?
C16 N4 C20 117.2(2) . . ?
C16 N4 Ru1 127.13(18) . . ?
C20 N4 Ru1 115.16(17) . . ?
C25 N5 C21 117.7(2) . . ?
C25 N5 Ru1 125.39(17) . . ?
C21 N5 Ru1 116.87(17) . . ?
C28 N6 C32 116.8(2) . . ?
C28 N6 Ru1 120.76(17) . . ?
C32 N6 Ru1 122.18(17) . . ?
F3 P1 F4 90.49(16) . . ?
F3 P1 F6 90.21(16) . . ?
F4 P1 F6 90.56(14) . . ?
F3 P1 F1 178.24(19) . . ?
F4 P1 F1 90.25(18) . . ?
F6 P1 F1 91.38(18) . . ?
F3 P1 F2 89.4(2) . . ?
F4 P1 F2 179.21(19) . . ?
F6 P1 F2 90.22(18) . . ?
F1 P1 F2 89.8(2) . . ?
F3 P1 F5 89.69(15) . . ?
F4 P1 F5 89.78(13) . . ?
F6 P1 F5 179.65(17) . . ?
F1 P1 F5 88.71(16) . . ?
F2 P1 F5 89.44(18) . . ?
F6' P1' F3' 96.0(14) . . ?
F6' P1' F4' 90.2(14) . . ?
F3' P1' F4' 88.5(14) . . ?
F6' P1' F1' 90.8(14) . . ?
F3' P1' F1' 173.1(16) . . ?
F4' P1' F1' 92.0(14) . . ?
F6' P1' F2' 91.4(17) . . ?
F3' P1' F2' 87.5(17) . . ?
F4' P1' F2' 176(2) . . ?
F1' P1' F2' 91.8(17) . . ?
F6' P1' F5' 175.4(16) . . ?
F3' P1' F5' 87.9(14) . . ?
F4' P1' F5' 92.3(14) . . ?
F1' P1' F5' 85.3(14) . . ?
F2' P1' F5' 86.3(16) . . ?
F7 P2 F8 90.45(10) . . ?
F7 P2 F12 89.75(11) . . ?
F8 P2 F12 90.07(12) . . ?
F7 P2 F11 89.98(11) . . ?
F8 P2 F11 89.77(10) . . ?
F12 P2 F11 179.69(12) . . ?
F7 P2 F10 89.85(12) . . ?
F8 P2 F10 178.79(11) . . ?
F12 P2 F10 91.10(13) . . ?
F11 P2 F10 89.06(11) . . ?
F7 P2 F9 179.75(13) . . ?
F8 P2 F9 89.31(11) . . ?
F12 P2 F9 90.33(12) . . ?
F11 P2 F9 89.93(11) . . ?
F10 P2 F9 90.38(13) . . ?
C6S C1S C2S 116.3(5) . . ?
C6S C1S H1S 121.8 . . ?
C2S C1S H1S 121.8 . . ?
C3S C2S C1S 122.2(6) . . ?
C3S C2S H2S 118.9 . . ?
C1S C2S H2S 118.9 . . ?
C2S C3S C4S 120.0(6) . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 118.7(6) . . ?
C5S C4S H4S 120.7 . . ?
C3S C4S H4S 120.7 . . ?
C6S C5S C4S 120.0(6) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 122.7(6) . . ?
C5S C6S C7S 121.1(5) . . ?
C1S C6S C7S 116.1(5) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C6S' C1S' C2S' 130.8(14) . . ?
C6S' C1S' H1S' 114.6 . . ?
C2S' C1S' H1S' 114.6 . . ?
C3S' C2S' C1S' 108.5(12) . . ?
C3S' C2S' H2S' 125.7 . . ?
C1S' C2S' H2S' 125.7 . . ?
C2S' C3S' C4S' 119.8(13) . . ?
C2S' C3S' H3S' 120.1 . . ?
C4S' C3S' H3S' 120.1 . . ?
C5S' C4S' C3S' 130.6(16) . . ?
C5S' C4S' H4S' 114.7 . . ?
C3S' C4S' H4S' 114.7 . . ?
C4S' C5S' C6S' 103.6(14) . . ?
C4S' C5S' H5S' 128.2 . . ?
C6S' C5S' H5S' 128.2 . . ?
C1S' C6S' C5S' 121.5(12) . . ?
C1S' C6S' C7S' 118.8(13) . . ?
C5S' C6S' C7S' 119.4(13) . . ?
C6S' C7S' H7S4 109.5 . . ?
C6S' C7S' H7S5 109.5 . . ?
H7S4 C7S' H7S5 109.5 . . ?
C6S' C7S' H7S6 109.5 . . ?
H7S4 C7S' H7S6 109.5 . . ?
H7S5 C7S' H7S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C3 C4 C5 C6 178.2(3) . . . . ?
N1 C5 C6 N2 2.9(3) . . . . ?
C4 C5 C6 N2 -176.1(2) . . . . ?
N1 C5 C6 C7 -175.5(2) . . . . ?
C4 C5 C6 C7 5.5(4) . . . . ?
N2 C6 C7 C8 -0.7(4) . . . . ?
C5 C6 C7 C8 177.6(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 N2 -0.9(4) . . . . ?
C8 C9 C10 C11 179.7(2) . . . . ?
N2 C10 C11 N3 0.0(3) . . . . ?
C9 C10 C11 N3 179.4(2) . . . . ?
N2 C10 C11 C12 178.2(2) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
N3 C11 C12 C13 -1.6(4) . . . . ?
C10 C11 C12 C13 -179.7(2) . . . . ?
C11 C12 C13 C14 2.4(4) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 N3 -0.4(4) . . . . ?
N4 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C16 C17 C18 C26 176.9(3) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C26 C18 C19 C20 -177.4(3) . . . . ?
C18 C19 C20 N4 0.4(4) . . . . ?
C18 C19 C20 C21 -177.1(3) . . . . ?
N4 C20 C21 N5 -3.1(3) . . . . ?
C19 C20 C21 N5 174.6(2) . . . . ?
N4 C20 C21 C22 178.0(2) . . . . ?
C19 C20 C21 C22 -4.3(4) . . . . ?
N5 C21 C22 C23 -0.9(4) . . . . ?
C20 C21 C22 C23 178.0(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C21 C22 C23 C27 -179.0(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C27 C23 C24 C25 179.1(2) . . . . ?
C23 C24 C25 N5 0.6(4) . . . . ?
N6 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
C29 C30 C31 C32 -2.1(4) . . . . ?
C30 C31 C32 N6 0.7(4) . . . . ?
C2 C1 N1 C5 0.9(4) . . . . ?
C2 C1 N1 Ru1 -174.89(19) . . . . ?
C4 C5 N1 C1 -0.1(4) . . . . ?
C6 C5 N1 C1 -179.1(2) . . . . ?
C4 C5 N1 Ru1 176.3(2) . . . . ?
C6 C5 N1 Ru1 -2.7(3) . . . . ?
C7 C6 N2 C10 0.7(4) . . . . ?
C5 C6 N2 C10 -177.8(2) . . . . ?
C7 C6 N2 Ru1 176.87(19) . . . . ?
C5 C6 N2 Ru1 -1.7(3) . . . . ?
C9 C10 N2 C6 0.1(4) . . . . ?
C11 C10 N2 C6 179.6(2) . . . . ?
C9 C10 N2 Ru1 -176.12(18) . . . . ?
C11 C10 N2 Ru1 3.3(3) . . . . ?
C14 C15 N3 C11 1.1(4) . . . . ?
C14 C15 N3 Ru1 -177.5(2) . . . . ?
C12 C11 N3 C15 -0.1(4) . . . . ?
C10 C11 N3 C15 178.1(2) . . . . ?
C12 C11 N3 Ru1 178.70(18) . . . . ?
C10 C11 N3 Ru1 -3.1(3) . . . . ?
C17 C16 N4 C20 1.6(4) . . . . ?
C17 C16 N4 Ru1 173.4(2) . . . . ?
C19 C20 N4 C16 -2.1(4) . . . . ?
C21 C20 N4 C16 175.7(2) . . . . ?
C19 C20 N4 Ru1 -174.8(2) . . . . ?
C21 C20 N4 Ru1 2.9(3) . . . . ?
C24 C25 N5 C21 -0.3(4) . . . . ?
C24 C25 N5 Ru1 179.36(19) . . . . ?
C22 C21 N5 C25 0.4(4) . . . . ?
C20 C21 N5 C25 -178.5(2) . . . . ?
C22 C21 N5 Ru1 -179.27(19) . . . . ?
C20 C21 N5 Ru1 1.8(3) . . . . ?
C29 C28 N6 C32 -1.8(4) . . . . ?
C29 C28 N6 Ru1 172.9(2) . . . . ?
C31 C32 N6 C28 1.2(4) . . . . ?
C31 C32 N6 Ru1 -173.4(2) . . . . ?
C6S C1S C2S C3S -0.32(14) . . . . ?
C1S C2S C3S C4S 0.17(15) . . . . ?
C2S C3S C4S C5S -0.2(3) . . . . ?
C3S C4S C5S C6S 0.4(4) . . . . ?
C4S C5S C6S C1S -0.6(4) . . . . ?
C4S C5S C6S C7S -179.1(3) . . . . ?
C2S C1S C6S C5S 0.5(3) . . . . ?
C2S C1S C6S C7S 179.15(17) . . . . ?
C6S' C1S' C2S' C3S' 1(2) . . . . ?
C1S' C2S' C3S' C4S' -1.1(19) . . . . ?
C2S' C3S' C4S' C5S' -15(3) . . . . ?
C3S' C4S' C5S' C6S' 26(2) . . . . ?
C2S' C1S' C6S' C5S' 14(3) . . . . ?
C2S' C1S' C6S' C7S' -173.1(15) . . . . ?
C4S' C5S' C6S' C1S' -23(2) . . . . ?
C4S' C5S' C6S' C7S' 163.7(13) . . . . ?

_refine_diff_density_max         0.592
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_5_PF6
_database_code_depnum_ccdc_archive 'CCDC 1544948'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 N6 Ru, 2(F6 P), 0.703(C2 H3 N)'
_chemical_formula_sum            'C30.41 H28.11 F12 N6.70 P2 Ru'
_chemical_formula_weight         878.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6593(4)
_cell_length_b                   12.9990(5)
_cell_length_c                   13.7679(6)
_cell_angle_alpha                83.443(3)
_cell_angle_beta                 73.885(3)
_cell_angle_gamma                69.727(3)
_cell_volume                     1718.85(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11255
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      72.05

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             879
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            22328
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.342
_diffrn_reflns_theta_max         71.900
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6711
_reflns_number_gt                6177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+0.9801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6711
_refine_ls_number_parameters     799
_refine_ls_number_restraints     1456
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.00210(2) 0.24479(2) 0.28085(2) 0.02346(7) Uani 1 1 d D . . . .
C1 C 0.9326(3) 0.4894(2) 0.2165(2) 0.0395(6) Uani 1 1 d . . . . .
H1 H 1.0268 0.4720 0.1796 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8446(4) 0.5970(2) 0.2153(2) 0.0471(8) Uani 1 1 d . . . . .
H2 H 0.8786 0.6524 0.1784 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7081(4) 0.6228(2) 0.2677(2) 0.0460(7) Uani 1 1 d . . . . .
H3 H 0.6468 0.6960 0.2670 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6604(3) 0.5402(2) 0.3221(2) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.5662 0.5561 0.3584 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7536(3) 0.4345(2) 0.32209(19) 0.0326(5) Uani 1 1 d . . . . .
C6 C 0.7132(3) 0.3421(2) 0.37745(18) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.5820(3) 0.3436(2) 0.4335(2) 0.0351(6) Uani 1 1 d . . . . .
H7 H 0.5062 0.4103 0.4421 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5636(3) 0.2462(3) 0.4768(2) 0.0359(6) Uani 1 1 d . . . . .
H8 H 0.4746 0.2464 0.5159 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6739(3) 0.1485(2) 0.46356(19) 0.0301(5) Uani 1 1 d . . . . .
H9 H 0.6612 0.0817 0.4922 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8035(3) 0.1507(2) 0.40733(17) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.9328(3) 0.0565(2) 0.38305(17) 0.0247(5) Uani 1 1 d . . . . .
C12 C 0.9410(3) -0.0504(2) 0.41492(18) 0.0276(5) Uani 1 1 d . . . . .
H12 H 0.8605 -0.0667 0.4524 0.033 Uiso 1 1 calc R U . . .
C13 C 1.0681(3) -0.1330(2) 0.39137(18) 0.0304(5) Uani 1 1 d . . . . .
H13 H 1.0758 -0.2067 0.4124 0.037 Uiso 1 1 calc R U . . .
C14 C 1.1839(3) -0.1069(2) 0.33688(18) 0.0279(5) Uani 1 1 d . . . . .
H14 H 1.2721 -0.1622 0.3210 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1695(3) 0.0010(2) 0.30583(17) 0.0254(5) Uani 1 1 d . . . . .
H15 H 1.2491 0.0184 0.2683 0.031 Uiso 1 1 calc R U . . .
N1 N 0.8880(3) 0.40930(18) 0.26835(16) 0.0317(5) Uani 1 1 d . . . . .
N2 N 0.8196(2) 0.24682(17) 0.36780(14) 0.0249(4) Uani 1 1 d . . . . .
N3 N 1.0467(2) 0.08150(17) 0.32698(14) 0.0238(4) Uani 1 1 d . . . . .
C16 C 1.3018(13) 0.2623(5) 0.1854(11) 0.029(2) Uani 0.420(10) 1 d D U P A 1
H16 H 1.3018 0.2786 0.2510 0.034 Uiso 0.420(10) 1 calc R U P A 1
C17 C 1.4154(12) 0.2643(4) 0.1083(8) 0.0257(16) Uani 0.420(10) 1 d D U P A 1
H17 H 1.4894 0.2809 0.1210 0.031 Uiso 0.420(10) 1 calc R U P A 1
C18 C 1.4187(10) 0.2417(5) 0.0124(8) 0.0288(15) Uani 0.420(10) 1 d D U P A 1
C19 C 1.3084(11) 0.2184(5) -0.0012(10) 0.0279(17) Uani 0.420(10) 1 d D U P A 1
H19 H 1.3080 0.2026 -0.0667 0.033 Uiso 0.420(10) 1 calc R U P A 1
C20 C 1.1972(12) 0.2179(5) 0.0809(11) 0.0239(18) Uani 0.420(10) 1 d D U P A 1
C21 C 1.0783(13) 0.1934(6) 0.0687(11) 0.026(2) Uani 0.420(10) 1 d D U P A 1
C22 C 1.0619(17) 0.1683(7) -0.0211(12) 0.0251(18) Uani 0.420(10) 1 d D U P A 1
H22 H 1.1325 0.1663 -0.0816 0.030 Uiso 0.420(10) 1 calc R U P A 1
C23 C 0.9453(19) 0.1460(9) -0.0252(13) 0.030(2) Uani 0.420(10) 1 d D U P A 1
C24 C 0.8420(18) 0.1489(9) 0.0650(12) 0.026(2) Uani 0.420(10) 1 d D U P A 1
H24 H 0.7610 0.1336 0.0653 0.032 Uiso 0.420(10) 1 calc R U P A 1
C25 C 0.8616(14) 0.1745(9) 0.1529(12) 0.0218(18) Uani 0.420(10) 1 d D U P A 1
H25 H 0.7926 0.1771 0.2144 0.026 Uiso 0.420(10) 1 calc R U P A 1
C26 C 1.5389(11) 0.2419(8) -0.0768(9) 0.0515(17) Uani 0.420(10) 1 d D U P A 1
H26A H 1.5064 0.2980 -0.1264 0.077 Uiso 0.420(10) 1 calc R U P A 1
H26B H 1.5792 0.1698 -0.1082 0.077 Uiso 0.420(10) 1 calc R U P A 1
H26C H 1.6091 0.2582 -0.0538 0.077 Uiso 0.420(10) 1 calc R U P A 1
C27 C 0.933(2) 0.1199(10) -0.1263(13) 0.022(2) Uani 0.420(10) 1 d D U P A 1
H27A H 0.8816 0.1871 -0.1571 0.032 Uiso 0.420(10) 1 calc R U P A 1
H27B H 0.8848 0.0663 -0.1159 0.032 Uiso 0.420(10) 1 calc R U P A 1
H27C H 1.0261 0.0893 -0.1711 0.032 Uiso 0.420(10) 1 calc R U P A 1
N4 N 1.1902(8) 0.2397(6) 0.1780(9) 0.024(2) Uani 0.420(10) 1 d D U P A 1
N5 N 0.9767(14) 0.1959(7) 0.1537(8) 0.027(2) Uani 0.420(10) 1 d D U P A 1
C16' C 1.2899(10) 0.2583(4) 0.1871(7) 0.0288(18) Uani 0.580(10) 1 d D U P A 2
H16' H 1.2827 0.2832 0.2513 0.035 Uiso 0.580(10) 1 calc R U P A 2
C17' C 1.4110(10) 0.2425(3) 0.1117(6) 0.0329(14) Uani 0.580(10) 1 d D U P A 2
H17' H 1.4865 0.2563 0.1251 0.040 Uiso 0.580(10) 1 calc R U P A 2
C18' C 1.4248(8) 0.2073(4) 0.0175(6) 0.0324(13) Uani 0.580(10) 1 d D U P A 2
C19' C 1.3122(8) 0.1884(5) 0.0011(7) 0.0277(12) Uani 0.580(10) 1 d D U P A 2
H19' H 1.3174 0.1642 -0.0629 0.033 Uiso 0.580(10) 1 calc R U P A 2
C20' C 1.1917(9) 0.2047(4) 0.0783(8) 0.0251(14) Uani 0.580(10) 1 d D U P A 2
C21' C 1.0662(9) 0.1873(5) 0.0693(8) 0.0232(14) Uani 0.580(10) 1 d D U P A 2
C22' C 1.0593(13) 0.1511(5) -0.0202(8) 0.0262(16) Uani 0.580(10) 1 d D U P A 2
H22' H 1.1370 0.1374 -0.0771 0.031 Uiso 0.580(10) 1 calc R U P A 2
C23' C 0.9399(13) 0.1351(6) -0.0264(10) 0.0270(15) Uani 0.580(10) 1 d D U P A 2
C24' C 0.8304(14) 0.1568(7) 0.0607(9) 0.0305(17) Uani 0.580(10) 1 d D U P A 2
H24' H 0.7463 0.1468 0.0606 0.037 Uiso 0.580(10) 1 calc R U P A 2
C25' C 0.8432(10) 0.1925(7) 0.1471(9) 0.0229(15) Uani 0.580(10) 1 d D U P A 2
H25' H 0.7663 0.2063 0.2047 0.027 Uiso 0.580(10) 1 calc R U P A 2
C26' C 1.5570(8) 0.1890(6) -0.0666(6) 0.0515(17) Uani 0.580(10) 1 d D U P A 2
H26D H 1.6022 0.2411 -0.0604 0.077 Uiso 0.580(10) 1 calc R U P A 2
H26E H 1.5346 0.2003 -0.1323 0.077 Uiso 0.580(10) 1 calc R U P A 2
H26F H 1.6193 0.1139 -0.0615 0.077 Uiso 0.580(10) 1 calc R U P A 2
C27' C 0.9266(19) 0.0974(8) -0.1214(11) 0.031(2) Uani 0.580(10) 1 d D U P A 2
H27D H 0.8735 0.1603 -0.1562 0.046 Uiso 0.580(10) 1 calc R U P A 2
H27E H 0.8788 0.0430 -0.1039 0.046 Uiso 0.580(10) 1 calc R U P A 2
H27F H 1.0189 0.0643 -0.1659 0.046 Uiso 0.580(10) 1 calc R U P A 2
N4' N 1.1832(6) 0.2389(4) 0.1700(6) 0.0230(15) Uani 0.580(10) 1 d D U P A 2
N5' N 0.9589(9) 0.2092(5) 0.1545(5) 0.0184(12) Uani 0.580(10) 1 d D U P A 2
N6 N 1.0629(2) 0.28179(18) 0.39610(16) 0.0291(4) Uani 1 1 d . . . . .
C28 C 1.1001(3) 0.3059(2) 0.4574(2) 0.0351(6) Uani 1 1 d . . . . .
C29 C 1.1498(4) 0.3350(3) 0.5353(3) 0.0539(9) Uani 1 1 d . . . . .
H29A H 1.0707 0.3738 0.5892 0.081 Uiso 1 1 calc R U . . .
H29B H 1.2053 0.3825 0.5057 0.081 Uiso 1 1 calc R U . . .
H29C H 1.2067 0.2681 0.5633 0.081 Uiso 1 1 calc R U . . .
P1 P 0.5898(6) 0.9646(4) 0.2887(3) 0.0273(7) Uani 0.71(3) 1 d D U P B 1
F1 F 0.7246(7) 0.8605(6) 0.2450(6) 0.0386(13) Uani 0.71(3) 1 d D U P B 1
F2 F 0.6073(12) 0.9279(10) 0.4002(6) 0.0443(16) Uani 0.71(3) 1 d D U P B 1
F3 F 0.4575(10) 1.0655(7) 0.3300(8) 0.062(2) Uani 0.71(3) 1 d D U P B 1
F4 F 0.5791(14) 0.9965(6) 0.1747(5) 0.0572(17) Uani 0.71(3) 1 d D U P B 1
F5 F 0.6881(11) 1.0369(7) 0.2756(5) 0.0506(15) Uani 0.71(3) 1 d D U P B 1
F6 F 0.4968(11) 0.8887(8) 0.2976(9) 0.052(2) Uani 0.71(3) 1 d D U P B 1
P1' P 0.5722(16) 0.9709(12) 0.2865(10) 0.042(2) Uani 0.29(3) 1 d D U P B 2
F1' F 0.712(2) 0.8839(18) 0.2298(17) 0.051(4) Uani 0.29(3) 1 d D U P B 2
F2' F 0.619(3) 0.936(3) 0.3902(16) 0.050(4) Uani 0.29(3) 1 d D U P B 2
F3' F 0.4316(18) 1.0551(14) 0.3503(14) 0.044(3) Uani 0.29(3) 1 d D U P B 2
F4' F 0.523(2) 1.0055(13) 0.1862(10) 0.047(3) Uani 0.29(3) 1 d D U P B 2
F5' F 0.644(2) 1.0627(15) 0.2675(15) 0.052(3) Uani 0.29(3) 1 d D U P B 2
F6' F 0.499(2) 0.8778(16) 0.3112(17) 0.032(3) Uani 0.29(3) 1 d D U P B 2
P2 P 0.7362(10) 0.4473(8) -0.2958(7) 0.052(2) Uani 0.288(3) 1 d D U P C 1
F7 F 0.6348(11) 0.5605(8) -0.3279(8) 0.070(3) Uani 0.288(3) 1 d D U P C 1
F8 F 0.8483(12) 0.5055(11) -0.3062(11) 0.054(3) Uani 0.288(3) 1 d D U P C 1
F9 F 0.8417(15) 0.3369(11) -0.2642(10) 0.050(3) Uani 0.288(3) 1 d D U P C 1
F10 F 0.6255(12) 0.3885(10) -0.2869(9) 0.076(3) Uani 0.288(3) 1 d D U P C 1
F11 F 0.6692(11) 0.4792(11) -0.1788(8) 0.070(3) Uani 0.288(3) 1 d D U P C 1
F12 F 0.8000(10) 0.4127(8) -0.4118(6) 0.056(2) Uani 0.288(3) 1 d D U P C 1
P2' P 0.7263(5) 0.4485(4) -0.2838(4) 0.0333(7) Uani 0.565(3) 1 d D U P D 2
F7' F 0.5892(5) 0.5508(3) -0.2762(4) 0.0551(10) Uani 0.565(3) 1 d D U P D 2
F8' F 0.8185(7) 0.5244(5) -0.3270(5) 0.0584(16) Uani 0.565(3) 1 d D U P D 2
F9' F 0.8656(8) 0.3454(7) -0.2893(6) 0.062(2) Uani 0.565(3) 1 d D U P D 2
F10' F 0.6376(6) 0.3693(4) -0.2392(5) 0.0769(16) Uani 0.565(3) 1 d D U P D 2
F11' F 0.7235(7) 0.4722(6) -0.1710(4) 0.0634(15) Uani 0.565(3) 1 d D U P D 2
F12' F 0.7305(7) 0.4270(5) -0.3960(4) 0.0666(16) Uani 0.565(3) 1 d D U P D 2
P2C P 0.7213(14) 0.4585(10) -0.2971(10) 0.054(3) Uani 0.147(2) 1 d D U P E 3
F7C F 0.6871(16) 0.5772(9) -0.3506(12) 0.051(3) Uani 0.147(2) 1 d D U P E 3
F8C F 0.8747(12) 0.4284(13) -0.3677(11) 0.068(3) Uani 0.147(2) 1 d D U P E 3
F9C F 0.7630(19) 0.3392(10) -0.2472(13) 0.061(3) Uani 0.147(2) 1 d D U P E 3
F10C F 0.5667(13) 0.4897(14) -0.2287(11) 0.070(3) Uani 0.147(2) 1 d D U P E 3
F11C F 0.7620(15) 0.5033(12) -0.2103(11) 0.055(3) Uani 0.147(2) 1 d D U P E 3
F12C F 0.6739(18) 0.4131(14) -0.3791(12) 0.057(3) Uani 0.147(2) 1 d D U P E 3
C1S C 0.6348(9) 0.4795(8) 0.0552(6) 0.102(3) Uani 0.703(7) 1 d . . P . .
H1S1 H 0.6114 0.4295 0.1106 0.153 Uiso 0.703(7) 1 calc R U P . .
H1S2 H 0.6021 0.4705 -0.0021 0.153 Uiso 0.703(7) 1 calc R U P . .
H1S3 H 0.5904 0.5554 0.0782 0.153 Uiso 0.703(7) 1 calc R U P . .
C2S C 0.7836(9) 0.4547(5) 0.0241(5) 0.073(2) Uani 0.703(7) 1 d . . P . .
N1S N 0.8952(9) 0.4344(7) 0.0028(5) 0.104(3) Uani 0.703(7) 1 d . . P . .


_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 N2 1.974(2) . ?
Ru1 N6 2.032(2) . ?
Ru1 N5 2.044(7) . ?
Ru1 N5' 2.057(5) . ?
Ru1 N3 2.073(2) . ?
Ru1 N1 2.076(2) . ?
Ru1 N4' 2.085(5) . ?
Ru1 N4 2.093(6) . ?
C1 N1 1.344(4) . ?
C1 C2 1.389(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.360(4) . ?
C5 C6 1.476(4) . ?
C6 N2 1.348(3) . ?
C6 C7 1.392(4) . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.352(3) . ?
C10 C11 1.476(4) . ?
C11 N3 1.368(3) . ?
C11 C12 1.388(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.342(3) . ?
C15 H15 0.9500 . ?
C16 N4 1.352(11) . ?
C16 C17 1.378(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(11) . ?
C18 C26 1.509(10) . ?
C19 C20 1.393(11) . ?
C19 H19 0.9500 . ?
C20 N4 1.375(11) . ?
C20 C21 1.466(11) . ?
C21 N5 1.350(11) . ?
C21 C22 1.384(11) . ?
C22 C23 1.387(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(11) . ?
C23 C27 1.519(11) . ?
C24 C25 1.378(12) . ?
C24 H24 0.9500 . ?
C25 N5 1.352(11) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16' N4' 1.332(9) . ?
C16' C17' 1.381(9) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.378(8) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.385(9) . ?
C18' C26' 1.519(8) . ?
C19' C20' 1.388(8) . ?
C19' H19' 0.9500 . ?
C20' N4' 1.356(9) . ?
C20' C21' 1.471(9) . ?
C21' N5' 1.368(8) . ?
C21' C22' 1.396(9) . ?
C22' C23' 1.385(9) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.397(9) . ?
C23' C27' 1.506(9) . ?
C24' C25' 1.382(9) . ?
C24' H24' 0.9500 . ?
C25' N5' 1.356(8) . ?
C25' H25' 0.9500 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
N6 C28 1.140(4) . ?
C28 C29 1.456(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
P1 F3 1.573(6) . ?
P1 F2 1.597(5) . ?
P1 F6 1.598(6) . ?
P1 F5 1.599(5) . ?
P1 F4 1.601(5) . ?
P1 F1 1.618(5) . ?
P1' F4' 1.575(12) . ?
P1' F1' 1.582(12) . ?
P1' F5' 1.590(12) . ?
P1' F3' 1.602(12) . ?
P1' F2' 1.606(13) . ?
P1' F6' 1.610(12) . ?
P2 F10 1.587(10) . ?
P2 F9 1.588(10) . ?
P2 F8 1.590(11) . ?
P2 F7 1.595(10) . ?
P2 F12 1.601(10) . ?
P2 F11 1.607(10) . ?
P2' F8' 1.584(6) . ?
P2' F7' 1.586(6) . ?
P2' F12' 1.587(6) . ?
P2' F10' 1.593(6) . ?
P2' F11' 1.609(6) . ?
P2' F9' 1.609(7) . ?
P2C F9C 1.588(13) . ?
P2C F10C 1.590(13) . ?
P2C F8C 1.591(13) . ?
P2C F12C 1.599(12) . ?
P2C F7C 1.599(12) . ?
P2C F11C 1.605(12) . ?
C1S C2S 1.450(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.085(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N6 93.39(8) . . ?
N2 Ru1 N5 95.6(4) . . ?
N6 Ru1 N5 170.1(4) . . ?
N2 Ru1 N5' 92.4(3) . . ?
N6 Ru1 N5' 174.1(3) . . ?
N2 Ru1 N3 79.55(8) . . ?
N6 Ru1 N3 91.75(8) . . ?
N5 Ru1 N3 85.9(3) . . ?
N5' Ru1 N3 90.01(19) . . ?
N2 Ru1 N1 79.53(9) . . ?
N6 Ru1 N1 89.24(9) . . ?
N5 Ru1 N1 96.4(3) . . ?
N5' Ru1 N1 91.12(19) . . ?
N3 Ru1 N1 159.08(9) . . ?
N2 Ru1 N4' 170.8(3) . . ?
N6 Ru1 N4' 95.8(3) . . ?
N5' Ru1 N4' 78.4(4) . . ?
N3 Ru1 N4' 100.91(15) . . ?
N1 Ru1 N4' 99.77(15) . . ?
N2 Ru1 N4 175.0(4) . . ?
N6 Ru1 N4 91.6(4) . . ?
N5 Ru1 N4 79.4(6) . . ?
N3 Ru1 N4 100.44(19) . . ?
N1 Ru1 N4 100.4(2) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C7 119.4(2) . . ?
N2 C6 C5 113.0(2) . . ?
C7 C6 C5 127.6(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 119.8(2) . . ?
N2 C10 C11 113.1(2) . . ?
C9 C10 C11 127.0(2) . . ?
N3 C11 C12 121.5(2) . . ?
N3 C11 C10 115.2(2) . . ?
C12 C11 C10 123.3(2) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.2(2) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Ru1 127.7(2) . . ?
C5 N1 Ru1 113.15(17) . . ?
C6 N2 C10 122.6(2) . . ?
C6 N2 Ru1 118.59(17) . . ?
C10 N2 Ru1 118.48(17) . . ?
C15 N3 C11 118.7(2) . . ?
C15 N3 Ru1 127.97(16) . . ?
C11 N3 Ru1 113.28(16) . . ?
N4 C16 C17 127.1(11) . . ?
N4 C16 H16 116.5 . . ?
C17 C16 H16 116.5 . . ?
C18 C17 C16 118.1(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 118.2(9) . . ?
C17 C18 C26 121.9(9) . . ?
C19 C18 C26 120.0(9) . . ?
C18 C19 C20 120.3(10) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N4 C20 C19 123.4(10) . . ?
N4 C20 C21 115.2(10) . . ?
C19 C20 C21 121.5(11) . . ?
N5 C21 C22 118.1(11) . . ?
N5 C21 C20 116.0(11) . . ?
C22 C21 C20 125.9(11) . . ?
C21 C22 C23 121.7(12) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.5(12) . . ?
C22 C23 C27 119.1(13) . . ?
C24 C23 C27 122.4(13) . . ?
C25 C24 C23 118.2(13) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N5 C25 C24 121.5(12) . . ?
N5 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 N4 C20 113.0(9) . . ?
C16 N4 Ru1 133.2(9) . . ?
C20 N4 Ru1 113.5(8) . . ?
C21 N5 C25 121.9(10) . . ?
C21 N5 Ru1 115.6(9) . . ?
C25 N5 Ru1 122.3(10) . . ?
N4' C16' C17' 120.2(8) . . ?
N4' C16' H16' 119.9 . . ?
C17' C16' H16' 119.9 . . ?
C18' C17' C16' 121.4(8) . . ?
C18' C17' H17' 119.3 . . ?
C16' C17' H17' 119.3 . . ?
C17' C18' C19' 117.4(6) . . ?
C17' C18' C26' 122.4(7) . . ?
C19' C18' C26' 120.1(7) . . ?
C18' C19' C20' 120.0(8) . . ?
C18' C19' H19' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
N4' C20' C19' 120.5(8) . . ?
N4' C20' C21' 114.9(7) . . ?
C19' C20' C21' 124.6(8) . . ?
N5' C21' C22' 123.4(7) . . ?
N5' C21' C20' 114.9(8) . . ?
C22' C21' C20' 121.7(8) . . ?
C23' C22' C21' 120.5(8) . . ?
C23' C22' H22' 119.8 . . ?
C21' C22' H22' 119.8 . . ?
C22' C23' C24' 116.3(9) . . ?
C22' C23' C27' 122.6(9) . . ?
C24' C23' C27' 121.2(10) . . ?
C25' C24' C23' 120.7(10) . . ?
C25' C24' H24' 119.7 . . ?
C23' C24' H24' 119.7 . . ?
N5' C25' C24' 123.9(8) . . ?
N5' C25' H25' 118.0 . . ?
C24' C25' H25' 118.0 . . ?
C18' C26' H26D 109.5 . . ?
C18' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C18' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C23' C27' H27D 109.5 . . ?
C23' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C23' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C16' N4' C20' 120.4(6) . . ?
C16' N4' Ru1 124.0(7) . . ?
C20' N4' Ru1 115.3(6) . . ?
C25' N5' C21' 115.3(7) . . ?
C25' N5' Ru1 128.5(6) . . ?
C21' N5' Ru1 115.8(6) . . ?
C28 N6 Ru1 176.5(2) . . ?
N6 C28 C29 179.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 P1 F2 91.6(5) . . ?
F3 P1 F6 91.0(5) . . ?
F2 P1 F6 90.5(5) . . ?
F3 P1 F5 91.4(4) . . ?
F2 P1 F5 90.6(5) . . ?
F6 P1 F5 177.3(5) . . ?
F3 P1 F4 91.3(4) . . ?
F2 P1 F4 177.2(5) . . ?
F6 P1 F4 89.6(5) . . ?
F5 P1 F4 89.1(4) . . ?
F3 P1 F1 179.1(5) . . ?
F2 P1 F1 89.1(4) . . ?
F6 P1 F1 88.4(5) . . ?
F5 P1 F1 89.2(4) . . ?
F4 P1 F1 88.1(4) . . ?
F4' P1' F1' 92.2(10) . . ?
F4' P1' F5' 91.3(9) . . ?
F1' P1' F5' 90.7(10) . . ?
F4' P1' F3' 91.1(9) . . ?
F1' P1' F3' 176.5(12) . . ?
F5' P1' F3' 90.4(9) . . ?
F4' P1' F2' 178.6(13) . . ?
F1' P1' F2' 88.8(12) . . ?
F5' P1' F2' 89.6(12) . . ?
F3' P1' F2' 87.9(11) . . ?
F4' P1' F6' 91.2(11) . . ?
F1' P1' F6' 90.1(11) . . ?
F5' P1' F6' 177.3(12) . . ?
F3' P1' F6' 88.6(10) . . ?
F2' P1' F6' 87.9(12) . . ?
F10 P2 F9 91.2(9) . . ?
F10 P2 F8 179.2(9) . . ?
F9 P2 F8 88.7(9) . . ?
F10 P2 F7 91.2(8) . . ?
F9 P2 F7 177.7(10) . . ?
F8 P2 F7 88.9(7) . . ?
F10 P2 F12 89.3(7) . . ?
F9 P2 F12 89.4(7) . . ?
F8 P2 F12 89.8(7) . . ?
F7 P2 F12 90.6(6) . . ?
F10 P2 F11 88.8(7) . . ?
F9 P2 F11 90.2(7) . . ?
F8 P2 F11 92.1(8) . . ?
F7 P2 F11 89.9(7) . . ?
F12 P2 F11 178.1(9) . . ?
F8' P2' F7' 90.9(4) . . ?
F8' P2' F12' 89.5(4) . . ?
F7' P2' F12' 91.1(4) . . ?
F8' P2' F10' 178.1(5) . . ?
F7' P2' F10' 90.8(4) . . ?
F12' P2' F10' 91.3(4) . . ?
F8' P2' F11' 89.3(4) . . ?
F7' P2' F11' 88.8(3) . . ?
F12' P2' F11' 178.8(5) . . ?
F10' P2' F11' 90.0(4) . . ?
F8' P2' F9' 88.9(5) . . ?
F7' P2' F9' 178.8(5) . . ?
F12' P2' F9' 90.1(5) . . ?
F10' P2' F9' 89.4(4) . . ?
F11' P2' F9' 90.0(5) . . ?
F9C P2C F10C 92.2(10) . . ?
F9C P2C F8C 88.7(10) . . ?
F10C P2C F8C 178.6(11) . . ?
F9C P2C F12C 89.7(9) . . ?
F10C P2C F12C 88.5(9) . . ?
F8C P2C F12C 90.5(9) . . ?
F9C P2C F7C 177.2(12) . . ?
F10C P2C F7C 90.6(9) . . ?
F8C P2C F7C 88.5(9) . . ?
F12C P2C F7C 90.5(9) . . ?
F9C P2C F11C 89.3(9) . . ?
F10C P2C F11C 88.7(9) . . ?
F8C P2C F11C 92.3(9) . . ?
F12C P2C F11C 177.0(11) . . ?
F7C P2C F11C 90.7(9) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 178.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 N1 -2.0(4) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
N1 C5 C6 N2 2.0(3) . . . . ?
C4 C5 C6 N2 -179.7(2) . . . . ?
N1 C5 C6 C7 -176.4(3) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
N2 C6 C7 C8 -1.1(4) . . . . ?
C5 C6 C7 C8 177.2(3) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 N2 0.5(4) . . . . ?
C8 C9 C10 C11 -178.9(2) . . . . ?
N2 C10 C11 N3 1.2(3) . . . . ?
C9 C10 C11 N3 -179.4(2) . . . . ?
N2 C10 C11 C12 -179.5(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
N3 C11 C12 C13 1.6(4) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C13 C14 C15 N3 0.1(4) . . . . ?
C2 C1 N1 C5 -0.8(4) . . . . ?
C2 C1 N1 Ru1 -179.5(2) . . . . ?
C4 C5 N1 C1 2.0(4) . . . . ?
C6 C5 N1 C1 -179.6(2) . . . . ?
C4 C5 N1 Ru1 -179.1(2) . . . . ?
C6 C5 N1 Ru1 -0.8(3) . . . . ?
C7 C6 N2 C10 2.6(4) . . . . ?
C5 C6 N2 C10 -175.9(2) . . . . ?
C7 C6 N2 Ru1 176.20(18) . . . . ?
C5 C6 N2 Ru1 -2.3(3) . . . . ?
C9 C10 N2 C6 -2.3(4) . . . . ?
C11 C10 N2 C6 177.1(2) . . . . ?
C9 C10 N2 Ru1 -175.87(17) . . . . ?
C11 C10 N2 Ru1 3.6(3) . . . . ?
C14 C15 N3 C11 1.5(3) . . . . ?
C14 C15 N3 Ru1 -176.23(17) . . . . ?
C12 C11 N3 C15 -2.4(3) . . . . ?
C10 C11 N3 C15 176.9(2) . . . . ?
C12 C11 N3 Ru1 175.69(18) . . . . ?
C10 C11 N3 Ru1 -5.0(2) . . . . ?
N4 C16 C17 C18 0.29(16) . . . . ?
C16 C17 C18 C19 0.06(14) . . . . ?
C16 C17 C18 C26 -179.99(14) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C26 C18 C19 C20 179.9(2) . . . . ?
C18 C19 C20 N4 -0.1(5) . . . . ?
C18 C19 C20 C21 180.0(2) . . . . ?
N4 C20 C21 N5 0.4(4) . . . . ?
C19 C20 C21 N5 -179.7(3) . . . . ?
N4 C20 C21 C22 -179.6(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
N5 C21 C22 C23 -0.1(5) . . . . ?
C20 C21 C22 C23 179.9(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C27 179.6(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C27 C23 C24 C25 -179.4(3) . . . . ?
C23 C24 C25 N5 -0.3(5) . . . . ?
C17 C16 N4 C20 -0.5(3) . . . . ?
C17 C16 N4 Ru1 -174.0(5) . . . . ?
C19 C20 N4 C16 0.4(4) . . . . ?
C21 C20 N4 C16 -179.7(2) . . . . ?
C19 C20 N4 Ru1 175.2(4) . . . . ?
C21 C20 N4 Ru1 -4.8(5) . . . . ?
C22 C21 N5 C25 0.2(5) . . . . ?
C20 C21 N5 C25 -179.8(3) . . . . ?
C22 C21 N5 Ru1 -175.6(4) . . . . ?
C20 C21 N5 Ru1 4.5(5) . . . . ?
C24 C25 N5 C21 0.0(5) . . . . ?
C24 C25 N5 Ru1 175.5(4) . . . . ?
N4' C16' C17' C18' 0.41(14) . . . . ?
C16' C17' C18' C19' 0.09(14) . . . . ?
C16' C17' C18' C26' -179.86(14) . . . . ?
C17' C18' C19' C20' -0.2(3) . . . . ?
C26' C18' C19' C20' 179.7(2) . . . . ?
C18' C19' C20' N4' -0.2(4) . . . . ?
C18' C19' C20' C21' 180.0(2) . . . . ?
N4' C20' C21' N5' 0.6(4) . . . . ?
C19' C20' C21' N5' -179.5(3) . . . . ?
N4' C20' C21' C22' -179.4(3) . . . . ?
C19' C20' C21' C22' 0.5(5) . . . . ?
N5' C21' C22' C23' -0.2(5) . . . . ?
C20' C21' C22' C23' 179.8(3) . . . . ?
C21' C22' C23' C24' -0.2(4) . . . . ?
C21' C22' C23' C27' 179.3(3) . . . . ?
C22' C23' C24' C25' 0.3(4) . . . . ?
C27' C23' C24' C25' -179.3(3) . . . . ?
C23' C24' C25' N5' 0.0(5) . . . . ?
C17' C16' N4' C20' -0.8(3) . . . . ?
C17' C16' N4' Ru1 173.8(3) . . . . ?
C19' C20' N4' C16' 0.7(4) . . . . ?
C21' C20' N4' C16' -179.5(2) . . . . ?
C19' C20' N4' Ru1 -174.4(3) . . . . ?
C21' C20' N4' Ru1 5.5(4) . . . . ?
C24' C25' N5' C21' -0.4(4) . . . . ?
C24' C25' N5' Ru1 -172.3(4) . . . . ?
C22' C21' N5' C25' 0.4(4) . . . . ?
C20' C21' N5' C25' -179.6(3) . . . . ?
C22' C21' N5' Ru1 173.5(3) . . . . ?
C20' C21' N5' Ru1 -6.5(4) . . . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_2_PF6
_database_code_depnum_ccdc_archive 'CCDC 1544949'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         "'C27 H17 Cl F6 N5 Ru, F6 P, C3 H6 O'"
_chemical_formula_sum            'C30 H23 Cl F12 N5 O P Ru'
_chemical_formula_weight         865.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7205(2)
_cell_length_b                   24.1351(6)
_cell_length_c                   18.4535(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.672(2)
_cell_angle_gamma                90
_cell_volume                     3803.60(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      72.06

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            42386
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         71.894
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7464
_reflns_number_gt                6016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+1.9990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7464
_refine_ls_number_parameters     658
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.12667(3) 0.12111(2) 0.38134(2) 0.02657(9) Uani 1 1 d . . . . .
Cl1 Cl 0.22538(10) 0.03031(4) 0.36256(5) 0.03563(19) Uani 1 1 d . . . . .
C1 C 0.4471(4) 0.17417(16) 0.37803(19) 0.0331(7) Uani 1 1 d . . . . .
H1 H 0.4116 0.1784 0.3262 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5948(4) 0.19335(18) 0.4102(2) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.6589 0.2103 0.3806 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6484(4) 0.18779(18) 0.4852(2) 0.0398(8) Uani 1 1 d . . . . .
H3 H 0.7488 0.2013 0.5080 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5534(4) 0.16204(17) 0.5272(2) 0.0364(8) Uani 1 1 d . . . . .
H4 H 0.5890 0.1572 0.5790 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4058(4) 0.14341(15) 0.49267(18) 0.0312(7) Uani 1 1 d . . . . .
C6 C 0.2954(4) 0.11712(14) 0.53241(18) 0.0288(7) Uani 1 1 d . . . . .
C7 C 0.3193(5) 0.10516(16) 0.60729(19) 0.0337(7) Uani 1 1 d . . . . .
H7 H 0.4158 0.1139 0.6394 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1985(5) 0.07993(16) 0.63451(19) 0.0363(8) Uani 1 1 d . . . . .
H8 H 0.2130 0.0714 0.6857 0.044 Uiso 1 1 calc R U . . .
C9 C 0.0572(4) 0.06714(15) 0.5876(2) 0.0347(8) Uani 1 1 d . . . . .
H9 H -0.0247 0.0496 0.6060 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0385(4) 0.08063(14) 0.51320(19) 0.0286(7) Uani 1 1 d . . . . .
C11 C -0.1026(4) 0.07115(14) 0.4551(2) 0.0310(7) Uani 1 1 d . . . . .
C12 C -0.2393(4) 0.04812(16) 0.4692(2) 0.0386(8) Uani 1 1 d . . . . .
H12 H -0.2455 0.0369 0.5178 0.046 Uiso 1 1 calc R U . . .
C13 C -0.3666(4) 0.04161(17) 0.4115(3) 0.0445(10) Uani 1 1 d . . . . .
H13 H -0.4610 0.0256 0.4200 0.053 Uiso 1 1 calc R U . . .
C14 C -0.3547(4) 0.05874(18) 0.3414(3) 0.0442(9) Uani 1 1 d . . . . .
H14 H -0.4413 0.0552 0.3012 0.053 Uiso 1 1 calc R U . . .
C15 C -0.2149(4) 0.08118(17) 0.3305(2) 0.0393(8) Uani 1 1 d . . . . .
H15 H -0.2075 0.0926 0.2821 0.047 Uiso 1 1 calc R U . . .
N1 N 0.3519(3) 0.14970(12) 0.41771(15) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.1557(3) 0.10539(12) 0.48759(16) 0.0288(6) Uani 1 1 d . . . . .
N3 N -0.0898(3) 0.08737(12) 0.38551(17) 0.0310(6) Uani 1 1 d . . . . .
C16 C 0.1168(5) 0.10893(18) 0.2156(2) 0.0409(9) Uani 1 1 d . . . . .
H16 H 0.1760 0.0760 0.2284 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0682(5) 0.1226(2) 0.1420(2) 0.0457(10) Uani 1 1 d . . . . .
H17 H 0.0936 0.0993 0.1046 0.055 Uiso 1 1 calc R U . . .
C18 C -0.0181(5) 0.17059(18) 0.12321(19) 0.0397(9) Uani 1 1 d . . . . .
C19 C -0.0499(4) 0.20524(16) 0.17830(18) 0.0331(7) Uani 1 1 d . . . . .
H19 H -0.1061 0.2389 0.1665 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0032(4) 0.18909(15) 0.25148(17) 0.0292(7) Uani 1 1 d . . . . .
C21 C -0.0216(4) 0.22210(14) 0.31520(17) 0.0264(6) Uani 1 1 d . . . . .
C22 C -0.0898(4) 0.27399(14) 0.30945(17) 0.0279(7) Uani 1 1 d . . . . .
H22 H -0.1304 0.2896 0.2622 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0983(4) 0.30304(15) 0.37317(18) 0.0293(7) Uani 1 1 d . . . . .
C24 C -0.0376(4) 0.27943(15) 0.44188(18) 0.0320(7) Uani 1 1 d . . . . .
H24 H -0.0409 0.2989 0.4863 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0273(4) 0.22735(15) 0.44424(17) 0.0284(7) Uani 1 1 d . . . . .
H25 H 0.0676 0.2111 0.4911 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0816(5) 0.1834(2) 0.0429(2) 0.0470(10) Uani 1 1 d . . . . .
F1 F 0.0297(4) 0.18073(17) 0.00304(13) 0.0789(11) Uani 1 1 d . . . . .
F2 F -0.1470(3) 0.23273(11) 0.03157(12) 0.0508(6) Uani 1 1 d . . . . .
F3 F -0.1918(4) 0.14647(13) 0.01354(14) 0.0671(8) Uani 1 1 d . . . . .
C27 C -0.1663(5) 0.35982(17) 0.3693(2) 0.0384(8) Uani 0.736(7) 1 d D U P A 1
F4 F -0.1976(10) 0.3811(2) 0.3035(2) 0.0835(19) Uani 0.736(7) 1 d D U P A 1
F5 F -0.2966(6) 0.3606(2) 0.3953(4) 0.0748(16) Uani 0.736(7) 1 d D U P A 1
F6 F -0.0719(6) 0.39514(17) 0.4116(3) 0.0779(17) Uani 0.736(7) 1 d D U P A 1
C27' C -0.1663(5) 0.35982(17) 0.3693(2) 0.0384(8) Uani 0.264(7) 1 d D U P A 2
F4' F -0.2914(16) 0.3644(5) 0.3143(8) 0.064(3) Uani 0.264(7) 1 d D U P A 2
F5' F -0.216(2) 0.3760(6) 0.4274(5) 0.063(3) Uani 0.264(7) 1 d D U P A 2
F6' F -0.0734(15) 0.3967(4) 0.3508(10) 0.074(3) Uani 0.264(7) 1 d D U P A 2
N4 N 0.0827(3) 0.14093(13) 0.26990(16) 0.0315(6) Uani 1 1 d . . . . .
N5 N 0.0361(3) 0.19834(12) 0.38271(14) 0.0261(5) Uani 1 1 d . . . . .
P1 P 0.4777(6) 0.2025(2) 0.1613(3) 0.0435(10) Uani 0.419(3) 1 d D U P B 1
F7 F 0.3528(10) 0.1780(5) 0.0920(5) 0.062(2) Uani 0.419(3) 1 d D U P B 1
F8 F 0.4793(12) 0.2590(4) 0.1160(4) 0.074(2) Uani 0.419(3) 1 d D U P B 1
F9 F 0.6030(11) 0.2244(5) 0.2304(4) 0.062(2) Uani 0.419(3) 1 d D U P B 1
F10 F 0.4661(11) 0.1456(3) 0.2040(4) 0.0673(19) Uani 0.419(3) 1 d D U P B 1
F11 F 0.3381(13) 0.2261(7) 0.1948(6) 0.060(3) Uani 0.419(3) 1 d D U P B 1
F12 F 0.6107(8) 0.1795(4) 0.1236(4) 0.0661(18) Uani 0.419(3) 1 d D U P B 1
P1' P 0.4869(3) 0.25124(14) 0.17369(13) 0.0427(7) Uani 0.417(2) 1 d D U P C 3
F7' F 0.3851(7) 0.3028(3) 0.1357(3) 0.0549(16) Uani 0.417(2) 1 d D U P C 3
F8' F 0.4049(11) 0.2142(4) 0.1046(4) 0.0709(18) Uani 0.417(2) 1 d D U P C 3
F9' F 0.5934(11) 0.2003(4) 0.2137(5) 0.061(2) Uani 0.417(2) 1 d D U P C 3
F10' F 0.5586(8) 0.2907(3) 0.2416(4) 0.0603(17) Uani 0.417(2) 1 d D U P C 3
F11' F 0.3530(12) 0.2346(7) 0.2157(5) 0.054(2) Uani 0.417(2) 1 d D U P C 3
F12' F 0.6228(8) 0.2681(4) 0.1330(4) 0.0679(19) Uani 0.417(2) 1 d D U P C 3
P1C P 0.4783(18) 0.2132(8) 0.1643(9) 0.051(2) Uani 0.164(3) 1 d D U P D 2
F7C F 0.392(3) 0.1696(10) 0.1040(13) 0.066(4) Uani 0.164(3) 1 d D U P D 2
F8C F 0.558(3) 0.1609(8) 0.2083(10) 0.071(4) Uani 0.164(3) 1 d D U P D 2
F9C F 0.575(2) 0.2548(9) 0.2257(9) 0.057(3) Uani 0.164(3) 1 d D U P D 2
F10C F 0.388(2) 0.2639(8) 0.1173(10) 0.064(4) Uani 0.164(3) 1 d D U P D 2
F11C F 0.343(2) 0.2091(10) 0.2087(13) 0.056(4) Uani 0.164(3) 1 d D U P D 2
F12C F 0.6098(19) 0.2214(10) 0.1187(8) 0.063(3) Uani 0.164(3) 1 d D U P D 2
C1S C 0.2999(19) 0.3323(7) 0.3356(7) 0.048(4) Uani 0.491(19) 1 d D U P E 1
H1S1 H 0.2769 0.3551 0.3760 0.072 Uiso 0.491(19) 1 calc R U P E 1
H1S2 H 0.4136 0.3289 0.3407 0.072 Uiso 0.491(19) 1 calc R U P E 1
H1S3 H 0.2540 0.2954 0.3376 0.072 Uiso 0.491(19) 1 calc R U P E 1
C2S C 0.2314(15) 0.3591(6) 0.2627(7) 0.043(3) Uani 0.491(19) 1 d D U P E 1
C3S C 0.3225(16) 0.4054(6) 0.2389(9) 0.072(4) Uani 0.491(19) 1 d D U P E 1
H3S1 H 0.2672 0.4195 0.1909 0.109 Uiso 0.491(19) 1 calc R U P E 1
H3S2 H 0.4263 0.3920 0.2345 0.109 Uiso 0.491(19) 1 calc R U P E 1
H3S3 H 0.3340 0.4352 0.2756 0.109 Uiso 0.491(19) 1 calc R U P E 1
O1S O 0.106(2) 0.3453(11) 0.2268(13) 0.056(6) Uani 0.491(19) 1 d D U P E 1
C1S' C 0.327(2) 0.3147(6) 0.3207(7) 0.047(3) Uani 0.509(19) 1 d D . P E 2
H1S4 H 0.2597 0.2848 0.3319 0.071 Uiso 0.509(19) 1 calc R U P E 2
H1S5 H 0.3392 0.3428 0.3598 0.071 Uiso 0.509(19) 1 calc R U P E 2
H1S6 H 0.4303 0.2996 0.3180 0.071 Uiso 0.509(19) 1 calc R U P E 2
C2S' C 0.2545(14) 0.3407(6) 0.2477(6) 0.038(3) Uani 0.509(19) 1 d D . P E 2
C3S' C 0.3598(12) 0.3723(5) 0.2084(5) 0.053(4) Uani 0.509(19) 1 d D . P E 2
H3S4 H 0.4281 0.3464 0.1890 0.079 Uiso 0.509(19) 1 calc R U P E 2
H3S5 H 0.4239 0.3980 0.2430 0.079 Uiso 0.509(19) 1 calc R U P E 2
H3S6 H 0.2967 0.3932 0.1675 0.079 Uiso 0.509(19) 1 calc R U P E 2
O1S' O 0.1185(16) 0.3337(10) 0.2194(12) 0.043(4) Uani 0.509(19) 1 d D . P E 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 N2 1.962(3) . ?
Ru1 N5 2.026(3) . ?
Ru1 N1 2.062(3) . ?
Ru1 N4 2.070(3) . ?
Ru1 N3 2.071(3) . ?
Ru1 Cl1 2.4050(9) . ?
C1 N1 1.350(4) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.376(4) . ?
C5 C6 1.467(5) . ?
C6 N2 1.357(4) . ?
C6 C7 1.385(5) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.349(4) . ?
C10 C11 1.477(5) . ?
C11 N3 1.369(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 N3 1.340(5) . ?
C15 H15 0.9500 . ?
C16 N4 1.345(5) . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 C26 1.506(5) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 N4 1.361(5) . ?
C20 C21 1.472(4) . ?
C21 N5 1.371(4) . ?
C21 C22 1.381(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(5) . ?
C23 C27' 1.489(5) . ?
C23 C27 1.489(5) . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 N5 1.349(4) . ?
C25 H25 0.9500 . ?
C26 F2 1.318(5) . ?
C26 F1 1.332(5) . ?
C26 F3 1.342(6) . ?
C27 F4 1.296(5) . ?
C27 F5 1.319(6) . ?
C27 F6 1.324(6) . ?
C27' F5' 1.295(9) . ?
C27' F6' 1.295(11) . ?
C27' F4' 1.337(11) . ?
P1 F12 1.569(7) . ?
P1 F11 1.579(10) . ?
P1 F9 1.592(7) . ?
P1 F10 1.595(9) . ?
P1 F8 1.602(9) . ?
P1 F7 1.615(7) . ?
P1' F11' 1.578(9) . ?
P1' F12' 1.579(6) . ?
P1' F10' 1.597(7) . ?
P1' F8' 1.602(8) . ?
P1' F7' 1.604(7) . ?
P1' F9' 1.625(8) . ?
P1C F12C 1.566(14) . ?
P1C F11C 1.570(14) . ?
P1C F8C 1.584(16) . ?
P1C F7C 1.605(14) . ?
P1C F10C 1.611(16) . ?
P1C F9C 1.618(14) . ?
C1S C2S 1.502(11) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.207(12) . ?
C2S C3S 1.489(12) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C1S' C2S' 1.505(11) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' O1S' 1.208(11) . ?
C2S' C3S' 1.489(10) . ?
C3S' H3S4 0.9800 . ?
C3S' H3S5 0.9800 . ?
C3S' H3S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N5 97.89(11) . . ?
N2 Ru1 N1 79.49(11) . . ?
N5 Ru1 N1 92.06(11) . . ?
N2 Ru1 N4 176.05(12) . . ?
N5 Ru1 N4 78.79(11) . . ?
N1 Ru1 N4 102.64(11) . . ?
N2 Ru1 N3 79.70(12) . . ?
N5 Ru1 N3 90.05(11) . . ?
N1 Ru1 N3 159.18(11) . . ?
N4 Ru1 N3 98.09(12) . . ?
N2 Ru1 Cl1 89.44(9) . . ?
N5 Ru1 Cl1 172.58(8) . . ?
N1 Ru1 Cl1 90.39(8) . . ?
N4 Ru1 Cl1 93.85(9) . . ?
N3 Ru1 Cl1 90.14(8) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C7 120.0(3) . . ?
N2 C6 C5 112.6(3) . . ?
C7 C6 C5 127.4(3) . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 120.3(3) . . ?
N2 C10 C11 113.2(3) . . ?
C9 C10 C11 126.5(3) . . ?
N3 C11 C12 121.7(3) . . ?
N3 C11 C10 115.0(3) . . ?
C12 C11 C10 123.3(3) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.6(4) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Ru1 128.3(2) . . ?
C5 N1 Ru1 113.5(2) . . ?
C10 N2 C6 121.9(3) . . ?
C10 N2 Ru1 118.8(2) . . ?
C6 N2 Ru1 119.2(2) . . ?
C15 N3 C11 118.1(3) . . ?
C15 N3 Ru1 128.6(3) . . ?
C11 N3 Ru1 113.3(2) . . ?
N4 C16 C17 121.8(4) . . ?
N4 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 C26 119.4(3) . . ?
C19 C18 C26 120.6(4) . . ?
C18 C19 C20 117.7(4) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
N4 C20 C19 122.3(3) . . ?
N4 C20 C21 114.4(3) . . ?
C19 C20 C21 123.3(3) . . ?
N5 C21 C22 121.5(3) . . ?
N5 C21 C20 114.4(3) . . ?
C22 C21 C20 124.0(3) . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 C27' 121.0(3) . . ?
C24 C23 C27' 119.6(3) . . ?
C22 C23 C27 121.0(3) . . ?
C24 C23 C27 119.6(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N5 C25 C24 122.7(3) . . ?
N5 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
F2 C26 F1 107.2(4) . . ?
F2 C26 F3 106.5(4) . . ?
F1 C26 F3 106.7(4) . . ?
F2 C26 C18 113.8(3) . . ?
F1 C26 C18 111.7(4) . . ?
F3 C26 C18 110.6(4) . . ?
F4 C27 F5 107.5(5) . . ?
F4 C27 F6 106.5(5) . . ?
F5 C27 F6 104.8(5) . . ?
F4 C27 C23 114.6(4) . . ?
F5 C27 C23 111.1(4) . . ?
F6 C27 C23 111.7(4) . . ?
F5' C27' F6' 110.0(10) . . ?
F5' C27' F4' 104.3(9) . . ?
F6' C27' F4' 101.5(9) . . ?
F5' C27' C23 115.8(6) . . ?
F6' C27' C23 112.3(6) . . ?
F4' C27' C23 111.6(6) . . ?
C16 N4 C20 118.9(3) . . ?
C16 N4 Ru1 125.6(3) . . ?
C20 N4 Ru1 115.3(2) . . ?
C25 N5 C21 118.3(3) . . ?
C25 N5 Ru1 125.2(2) . . ?
C21 N5 Ru1 116.5(2) . . ?
F12 P1 F11 176.7(7) . . ?
F12 P1 F9 91.4(5) . . ?
F11 P1 F9 91.5(6) . . ?
F12 P1 F10 92.4(5) . . ?
F11 P1 F10 89.2(7) . . ?
F9 P1 F10 89.6(6) . . ?
F12 P1 F8 89.0(5) . . ?
F11 P1 F8 89.1(7) . . ?
F9 P1 F8 93.3(6) . . ?
F10 P1 F8 176.7(6) . . ?
F12 P1 F7 87.7(5) . . ?
F11 P1 F7 89.5(6) . . ?
F9 P1 F7 178.0(8) . . ?
F10 P1 F7 88.6(5) . . ?
F8 P1 F7 88.5(6) . . ?
F11' P1' F12' 179.0(5) . . ?
F11' P1' F10' 88.7(5) . . ?
F12' P1' F10' 90.4(5) . . ?
F11' P1' F8' 89.7(5) . . ?
F12' P1' F8' 91.3(5) . . ?
F10' P1' F8' 176.2(5) . . ?
F11' P1' F7' 90.7(6) . . ?
F12' P1' F7' 89.7(4) . . ?
F10' P1' F7' 88.6(4) . . ?
F8' P1' F7' 88.1(4) . . ?
F11' P1' F9' 89.8(6) . . ?
F12' P1' F9' 89.7(4) . . ?
F10' P1' F9' 89.8(4) . . ?
F8' P1' F9' 93.5(5) . . ?
F7' P1' F9' 178.3(5) . . ?
F12C P1C F11C 176.2(16) . . ?
F12C P1C F8C 94.7(12) . . ?
F11C P1C F8C 88.8(13) . . ?
F12C P1C F7C 90.2(12) . . ?
F11C P1C F7C 91.3(13) . . ?
F8C P1C F7C 85.9(12) . . ?
F12C P1C F10C 86.9(12) . . ?
F11C P1C F10C 89.6(13) . . ?
F8C P1C F10C 176.4(14) . . ?
F7C P1C F10C 90.8(13) . . ?
F12C P1C F9C 87.9(11) . . ?
F11C P1C F9C 90.8(12) . . ?
F8C P1C F9C 91.3(12) . . ?
F7C P1C F9C 176.5(15) . . ?
F10C P1C F9C 92.0(12) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C3S 121.6(13) . . ?
O1S C2S C1S 121.7(13) . . ?
C3S C2S C1S 116.6(11) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
C2S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
O1S' C2S' C3S' 120.7(12) . . ?
O1S' C2S' C1S' 121.8(12) . . ?
C3S' C2S' C1S' 117.3(9) . . ?
C2S' C3S' H3S4 109.5 . . ?
C2S' C3S' H3S5 109.5 . . ?
H3S4 C3S' H3S5 109.5 . . ?
C2S' C3S' H3S6 109.5 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.2(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
N1 C5 C6 N2 -2.2(5) . . . . ?
C4 C5 C6 N2 176.4(4) . . . . ?
N1 C5 C6 C7 179.2(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
N2 C6 C7 C8 1.4(5) . . . . ?
C5 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 N2 0.2(5) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
N2 C10 C11 N3 1.8(4) . . . . ?
C9 C10 C11 N3 -178.8(3) . . . . ?
N2 C10 C11 C12 -177.6(3) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
N3 C11 C12 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 178.9(4) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 N3 -0.4(7) . . . . ?
C2 C1 N1 C5 -0.6(6) . . . . ?
C2 C1 N1 Ru1 177.6(3) . . . . ?
C4 C5 N1 C1 0.6(5) . . . . ?
C6 C5 N1 C1 179.3(3) . . . . ?
C4 C5 N1 Ru1 -177.9(3) . . . . ?
C6 C5 N1 Ru1 0.8(4) . . . . ?
C9 C10 N2 C6 1.1(5) . . . . ?
C11 C10 N2 C6 -179.4(3) . . . . ?
C9 C10 N2 Ru1 177.7(3) . . . . ?
C11 C10 N2 Ru1 -2.8(4) . . . . ?
C7 C6 N2 C10 -2.0(5) . . . . ?
C5 C6 N2 C10 179.3(3) . . . . ?
C7 C6 N2 Ru1 -178.5(3) . . . . ?
C5 C6 N2 Ru1 2.8(4) . . . . ?
C14 C15 N3 C11 -0.6(6) . . . . ?
C14 C15 N3 Ru1 -178.7(3) . . . . ?
C12 C11 N3 C15 1.0(5) . . . . ?
C10 C11 N3 C15 -178.4(3) . . . . ?
C12 C11 N3 Ru1 179.3(3) . . . . ?
C10 C11 N3 Ru1 0.0(4) . . . . ?
N4 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C19 2.2(7) . . . . ?
C16 C17 C18 C26 -175.4(4) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C26 C18 C19 C20 175.7(4) . . . . ?
C18 C19 C20 N4 -0.6(6) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
N4 C20 C21 N5 -1.5(4) . . . . ?
C19 C20 C21 N5 178.4(3) . . . . ?
N4 C20 C21 C22 175.4(3) . . . . ?
C19 C20 C21 C22 -4.8(5) . . . . ?
N5 C21 C22 C23 0.8(5) . . . . ?
C20 C21 C22 C23 -175.8(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C21 C22 C23 C27' 178.0(3) . . . . ?
C21 C22 C23 C27 178.0(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C27' C23 C24 C25 -178.8(3) . . . . ?
C27 C23 C24 C25 -178.8(3) . . . . ?
C23 C24 C25 N5 0.7(5) . . . . ?
C17 C18 C26 F2 -173.2(4) . . . . ?
C19 C18 C26 F2 9.2(6) . . . . ?
C17 C18 C26 F1 -51.6(6) . . . . ?
C19 C18 C26 F1 130.7(5) . . . . ?
C17 C18 C26 F3 67.0(5) . . . . ?
C19 C18 C26 F3 -110.6(5) . . . . ?
C22 C23 C27 F4 -7.8(7) . . . . ?
C24 C23 C27 F4 170.0(5) . . . . ?
C22 C23 C27 F5 114.3(5) . . . . ?
C24 C23 C27 F5 -67.9(6) . . . . ?
C22 C23 C27 F6 -129.1(5) . . . . ?
C24 C23 C27 F6 48.8(6) . . . . ?
C22 C23 C27' F5' 158.3(10) . . . . ?
C24 C23 C27' F5' -23.8(11) . . . . ?
C22 C23 C27' F6' -74.1(10) . . . . ?
C24 C23 C27' F6' 103.7(10) . . . . ?
C22 C23 C27' F4' 39.1(10) . . . . ?
C24 C23 C27' F4' -143.0(9) . . . . ?
C17 C16 N4 C20 -2.5(6) . . . . ?
C17 C16 N4 Ru1 172.8(3) . . . . ?
C19 C20 N4 C16 2.8(5) . . . . ?
C21 C20 N4 C16 -177.3(3) . . . . ?
C19 C20 N4 Ru1 -173.0(3) . . . . ?
C21 C20 N4 Ru1 6.9(4) . . . . ?
C24 C25 N5 C21 0.3(5) . . . . ?
C24 C25 N5 Ru1 -179.0(3) . . . . ?
C22 C21 N5 C25 -1.1(5) . . . . ?
C20 C21 N5 C25 175.9(3) . . . . ?
C22 C21 N5 Ru1 178.3(2) . . . . ?
C20 C21 N5 Ru1 -4.8(4) . . . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_7_PF6
_database_code_depnum_ccdc_archive 'CCDC 1544950'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 N5 O Ru S, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C33 H37 F12 N5 O2 P2 Ru S'
_chemical_formula_weight         958.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.04902(11)
_cell_length_b                   11.28288(14)
_cell_length_c                   36.8264(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.8063(11)
_cell_angle_gamma                90
_cell_volume                     3759.57(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12425
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      71.96

_exptl_crystal_description       'small rod'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    5.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            25028
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         71.867
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7371
_reflns_number_gt                6510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+4.2741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7371
_refine_ls_number_parameters     737
_refine_ls_number_restraints     980
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.02123(2) 0.11123(2) 0.13623(2) 0.02344(7) Uani 1 1 d . . . . .
S1 S -0.13575(7) 0.14924(6) 0.19271(2) 0.03037(15) Uani 1 1 d . . . . .
C1 C -0.3182(3) -0.0029(3) 0.11339(7) 0.0284(6) Uani 1 1 d . . . . .
H1 H -0.3509 0.0748 0.1074 0.034 Uiso 1 1 calc R U . . .
C2 C -0.4145(3) -0.0969(3) 0.10806(7) 0.0316(6) Uani 1 1 d . . . . .
H2 H -0.5117 -0.0834 0.0989 0.038 Uiso 1 1 calc R U . . .
C3 C -0.3675(3) -0.2104(3) 0.11626(8) 0.0328(6) Uani 1 1 d . . . . .
H3 H -0.4316 -0.2761 0.1127 0.039 Uiso 1 1 calc R U . . .
C4 C -0.2250(3) -0.2268(3) 0.12978(7) 0.0298(6) Uani 1 1 d . . . . .
H4 H -0.1902 -0.3043 0.1352 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1338(3) -0.1298(2) 0.13530(7) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.0165(3) -0.1370(2) 0.15154(7) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.0895(3) -0.2373(3) 0.16387(8) 0.0316(6) Uani 1 1 d . . . . .
H7 H 0.0435 -0.3128 0.1624 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2311(3) -0.2257(3) 0.17836(8) 0.0361(6) Uani 1 1 d . . . . .
H8 H 0.2821 -0.2939 0.1870 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2990(3) -0.1160(3) 0.18037(8) 0.0322(6) Uani 1 1 d . . . . .
H9 H 0.3959 -0.1082 0.1903 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2225(3) -0.0174(2) 0.16752(7) 0.0270(5) Uani 1 1 d . . . . .
C11 C 0.2759(3) 0.1063(3) 0.16664(7) 0.0282(6) Uani 1 1 d . . . . .
C12 C 0.4130(3) 0.1406(3) 0.17955(8) 0.0329(6) Uani 1 1 d . . . . .
H12 H 0.4804 0.0835 0.1890 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4513(3) 0.2591(3) 0.17863(9) 0.0388(7) Uani 1 1 d . . . . .
H13 H 0.5444 0.2844 0.1881 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3536(3) 0.3404(3) 0.16395(9) 0.0401(7) Uani 1 1 d . . . . .
H14 H 0.3789 0.4220 0.1629 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2183(3) 0.3014(3) 0.15070(8) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.1521 0.3573 0.1401 0.041 Uiso 1 1 calc R U . . .
C16 C -0.2060(3) 0.3419(2) 0.12532(8) 0.0287(6) Uani 1 1 d . . . . .
H16 H -0.2334 0.3332 0.1500 0.034 Uiso 1 1 calc R U . . .
C17 C -0.2581(3) 0.4385(3) 0.10638(8) 0.0313(6) Uani 1 1 d . . . . .
H17 H -0.3206 0.4941 0.1179 0.038 Uiso 1 1 calc R U . . .
C18 C -0.2192(3) 0.4547(2) 0.07037(8) 0.0309(6) Uani 1 1 d . . . . .
C19 C -0.1303(3) 0.3691(2) 0.05490(8) 0.0289(6) Uani 1 1 d . . . . .
H19 H -0.1026 0.3764 0.0302 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0814(3) 0.2730(2) 0.07502(7) 0.0256(5) Uani 1 1 d . . . . .
C21 C 0.0144(3) 0.1803(2) 0.06008(7) 0.0262(5) Uani 1 1 d . . . . .
C22 C 0.0595(3) 0.1789(3) 0.02418(8) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.0285 0.2403 0.0081 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1491(3) 0.0886(3) 0.01152(8) 0.0342(6) Uani 1 1 d . . . . .
C24 C 0.1887(3) -0.0002(3) 0.03610(8) 0.0362(6) Uani 1 1 d . . . . .
H24 H 0.2489 -0.0643 0.0285 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1408(3) 0.0048(3) 0.07146(8) 0.0323(6) Uani 1 1 d . . . . .
H25 H 0.1688 -0.0568 0.0877 0.039 Uiso 1 1 calc R U . . .
C26 C -0.2672(4) 0.5609(3) 0.04869(9) 0.0417(7) Uani 1 1 d . . . . .
H26A H -0.2034 0.6284 0.0548 0.063 Uiso 1 1 calc R U . . .
H26B H -0.3698 0.5803 0.0544 0.063 Uiso 1 1 calc R U . . .
H26C H -0.2596 0.5432 0.0227 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2002(4) 0.0860(3) -0.02703(8) 0.0421(7) Uani 1 1 d . . . . .
H27A H 0.1392 0.1400 -0.0418 0.063 Uiso 1 1 calc R U . . .
H27B H 0.1910 0.0053 -0.0366 0.063 Uiso 1 1 calc R U . . .
H27C H 0.3038 0.1112 -0.0279 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0356(4) 0.2623(3) 0.21785(9) 0.0426(7) Uani 1 1 d . . . . .
H28A H -0.0870 0.2793 0.2405 0.064 Uiso 1 1 calc R U . . .
H28B H -0.0302 0.3346 0.2032 0.064 Uiso 1 1 calc R U . . .
H28C H 0.0646 0.2341 0.2234 0.064 Uiso 1 1 calc R U . . .
C29 C -0.1213(3) 0.0274(3) 0.22565(8) 0.0386(7) Uani 1 1 d . . . . .
H29A H -0.0657 -0.0390 0.2148 0.046 Uiso 1 1 calc R U . . .
H29B H -0.0656 0.0549 0.2474 0.046 Uiso 1 1 calc R U . . .
C30 C -0.2719(4) -0.0158(3) 0.23681(9) 0.0443(8) Uani 1 1 d . . . . .
H30A H -0.2608 -0.0770 0.2559 0.053 Uiso 1 1 calc R U . . .
H30B H -0.3292 0.0510 0.2469 0.053 Uiso 1 1 calc R U . . .
N1 N -0.1800(2) -0.0175(2) 0.12669(6) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.0834(2) -0.0301(2) 0.15405(6) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.1775(2) 0.1869(2) 0.15232(6) 0.0288(5) Uani 1 1 d . . . . .
N4 N -0.1177(2) 0.25884(19) 0.11061(6) 0.0257(5) Uani 1 1 d . . . . .
N5 N 0.0554(2) 0.09401(19) 0.08380(6) 0.0261(5) Uani 1 1 d . . . . .
O1 O -0.3495(3) -0.0647(2) 0.20611(7) 0.0505(6) Uani 1 1 d . . . . .
H1A H -0.3420 -0.1389 0.2065 0.076 Uiso 1 1 calc R U . . .
P1 P 0.2931(16) 0.0727(13) 0.2857(4) 0.0337(6) Uani 0.34(3) 1 d D U P A 1
F1 F 0.199(3) 0.059(2) 0.2491(6) 0.048(4) Uani 0.34(3) 1 d D U P A 1
F2 F 0.246(3) 0.2092(13) 0.2880(6) 0.063(4) Uani 0.34(3) 1 d D U P A 1
F3 F 0.385(3) 0.082(2) 0.3228(5) 0.050(4) Uani 0.34(3) 1 d D U P A 1
F4 F 0.333(2) -0.0642(12) 0.2842(4) 0.064(3) Uani 0.34(3) 1 d D U P A 1
F5 F 0.1478(18) 0.0408(16) 0.3083(6) 0.051(3) Uani 0.34(3) 1 d D U P A 1
F6 F 0.4336(17) 0.105(2) 0.2639(5) 0.063(3) Uani 0.34(3) 1 d D U P A 1
P1' P 0.3079(9) 0.0825(6) 0.2846(2) 0.0337(6) Uani 0.66(3) 1 d D U P A 2
F1' F 0.2164(16) 0.0633(13) 0.2479(3) 0.054(2) Uani 0.66(3) 1 d D U P A 2
F2' F 0.2225(9) 0.2055(7) 0.2906(3) 0.0394(15) Uani 0.66(3) 1 d D U P A 2
F3' F 0.4000(16) 0.1045(12) 0.3211(3) 0.053(2) Uani 0.66(3) 1 d D U P A 2
F4' F 0.3901(16) -0.0386(8) 0.2779(3) 0.074(2) Uani 0.66(3) 1 d D U P A 2
F5' F 0.1804(14) 0.0186(10) 0.3072(3) 0.063(2) Uani 0.66(3) 1 d D U P A 2
F6' F 0.4324(8) 0.1511(10) 0.2631(2) 0.0529(16) Uani 0.66(3) 1 d D U P A 2
P2 P 0.2167(10) 0.6062(7) 0.0735(2) 0.0388(13) Uani 0.322(3) 1 d D U P B 1
F7 F 0.2740(11) 0.5759(11) 0.1135(3) 0.067(3) Uani 0.322(3) 1 d D U P B 1
F8 F 0.1612(9) 0.4746(7) 0.0692(3) 0.069(2) Uani 0.322(3) 1 d D U P B 1
F9 F 0.1676(12) 0.6383(10) 0.0340(2) 0.073(2) Uani 0.322(3) 1 d D U P B 1
F10 F 0.2814(18) 0.7375(11) 0.0779(3) 0.065(3) Uani 0.322(3) 1 d D U P B 1
F11 F 0.3691(14) 0.5604(11) 0.0576(4) 0.066(3) Uani 0.322(3) 1 d D U P B 1
F12 F 0.0598(10) 0.6429(9) 0.0887(3) 0.052(2) Uani 0.322(3) 1 d D U P B 1
P2' P 0.2086(7) 0.6384(5) 0.07045(17) 0.0468(10) Uani 0.499(3) 1 d D U P C 2
F7' F 0.2069(9) 0.5633(6) 0.10727(19) 0.0720(18) Uani 0.499(3) 1 d D U P C 2
F8' F 0.1364(7) 0.5362(6) 0.04664(19) 0.0755(17) Uani 0.499(3) 1 d D U P C 2
F9' F 0.2042(7) 0.7172(6) 0.03386(14) 0.0738(15) Uani 0.499(3) 1 d D U P C 2
F10' F 0.2777(10) 0.7486(8) 0.0921(2) 0.0473(17) Uani 0.499(3) 1 d D U P C 2
F11' F 0.3713(8) 0.5944(8) 0.0631(3) 0.063(2) Uani 0.499(3) 1 d D U P C 2
F12' F 0.0483(7) 0.6899(7) 0.0791(2) 0.0674(18) Uani 0.499(3) 1 d D U P C 2
P2C P 0.2259(14) 0.6096(13) 0.0676(3) 0.052(2) Uani 0.180(2) 1 d D U P D 3
F7C F 0.3613(14) 0.5589(12) 0.0903(4) 0.064(3) Uani 0.180(2) 1 d D U P D 3
F8C F 0.1893(17) 0.4837(13) 0.0504(5) 0.056(3) Uani 0.180(2) 1 d D U P D 3
F9C F 0.0943(16) 0.6622(16) 0.0441(4) 0.079(3) Uani 0.180(2) 1 d D U P D 3
F10C F 0.251(3) 0.7370(16) 0.0858(7) 0.052(4) Uani 0.180(2) 1 d D U P D 3
F11C F 0.3385(14) 0.6378(13) 0.0358(4) 0.071(3) Uani 0.180(2) 1 d D U P D 3
F12C F 0.1155(16) 0.5762(14) 0.0991(3) 0.058(3) Uani 0.180(2) 1 d D U P D 3
C1S C -0.5076(7) 0.2997(6) 0.01278(15) 0.0635(16) Uani 0.694(5) 1 d D U P E 1
H1S1 H -0.4388 0.2728 -0.0058 0.095 Uiso 0.694(5) 1 calc R U P E 1
H1S2 H -0.4775 0.3783 0.0215 0.095 Uiso 0.694(5) 1 calc R U P E 1
H1S3 H -0.6076 0.3042 0.0023 0.095 Uiso 0.694(5) 1 calc R U P E 1
C2S C -0.5058(7) 0.2146(6) 0.04362(16) 0.0526(15) Uani 0.694(5) 1 d D U P E 1
C3S C -0.5811(6) 0.2520(5) 0.07734(15) 0.0485(13) Uani 0.694(5) 1 d D U P E 1
H3S1 H -0.5850 0.1850 0.0943 0.073 Uiso 0.694(5) 1 calc R U P E 1
H3S2 H -0.6818 0.2781 0.0714 0.073 Uiso 0.694(5) 1 calc R U P E 1
H3S3 H -0.5262 0.3175 0.0886 0.073 Uiso 0.694(5) 1 calc R U P E 1
O1S O -0.4456(7) 0.1211(5) 0.04125(16) 0.110(2) Uani 0.694(5) 1 d D U P E 1
C1S' C -0.4737(15) 0.1642(15) 0.0245(4) 0.059(3) Uani 0.306(5) 1 d D U P E 2
H1S4 H -0.3699 0.1889 0.0249 0.089 Uiso 0.306(5) 1 calc R U P E 2
H1S5 H -0.5217 0.1921 0.0021 0.089 Uiso 0.306(5) 1 calc R U P E 2
H1S6 H -0.4793 0.0775 0.0256 0.089 Uiso 0.306(5) 1 calc R U P E 2
C2S' C -0.5499(16) 0.2157(12) 0.0563(4) 0.046(3) Uani 0.306(5) 1 d D U P E 2
C3S' C -0.6020(15) 0.3385(10) 0.0521(4) 0.057(3) Uani 0.306(5) 1 d D U P E 2
H3S4 H -0.7000 0.3385 0.0404 0.086 Uiso 0.306(5) 1 calc R U P E 2
H3S5 H -0.5327 0.3828 0.0370 0.086 Uiso 0.306(5) 1 calc R U P E 2
H3S6 H -0.6081 0.3759 0.0760 0.086 Uiso 0.306(5) 1 calc R U P E 2
O1S' O -0.5754(10) 0.1557(8) 0.0824(2) 0.054(2) Uani 0.306(5) 1 d D U P E 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 N2 1.963(2) . ?
Ru1 N1 2.069(2) . ?
Ru1 N3 2.070(2) . ?
Ru1 N5 2.070(2) . ?
Ru1 N4 2.099(2) . ?
Ru1 S1 2.3757(7) . ?
S1 C28 1.811(3) . ?
S1 C29 1.837(3) . ?
C1 N1 1.347(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.371(3) . ?
C5 C6 1.481(4) . ?
C6 N2 1.352(3) . ?
C6 C7 1.384(4) . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.354(3) . ?
C10 C11 1.478(4) . ?
C11 N3 1.373(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.345(4) . ?
C15 H15 0.9500 . ?
C16 N4 1.349(3) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 C26 1.500(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 N4 1.365(3) . ?
C20 C21 1.470(4) . ?
C21 N5 1.356(3) . ?
C21 C22 1.389(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 C27 1.499(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 N5 1.352(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O1 1.433(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O1 H1A 0.8400 . ?
P1 F6 1.558(12) . ?
P1 F4 1.588(12) . ?
P1 F3 1.593(12) . ?
P1 F1 1.593(12) . ?
P1 F2 1.600(12) . ?
P1 F5 1.606(12) . ?
P1' F4' 1.577(6) . ?
P1' F6' 1.588(6) . ?
P1' F1' 1.590(7) . ?
P1' F3' 1.591(7) . ?
P1' F5' 1.604(6) . ?
P1' F2' 1.605(6) . ?
P2 F9 1.558(10) . ?
P2 F8 1.575(9) . ?
P2 F12 1.588(10) . ?
P2 F11 1.592(11) . ?
P2 F7 1.593(10) . ?
P2 F10 1.600(11) . ?
P2' F11' 1.581(7) . ?
P2' F8' 1.584(7) . ?
P2' F10' 1.599(7) . ?
P2' F12' 1.599(7) . ?
P2' F7' 1.599(7) . ?
P2' F9' 1.614(7) . ?
P2C F9C 1.580(13) . ?
P2C F7C 1.580(13) . ?
P2C F12C 1.586(13) . ?
P2C F8C 1.590(13) . ?
P2C F11C 1.597(13) . ?
P2C F10C 1.599(13) . ?
C1S C2S 1.488(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.191(8) . ?
C2S C3S 1.486(6) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C1S' C2S' 1.485(15) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' O1S' 1.201(13) . ?
C2S' C3S' 1.471(14) . ?
C3S' H3S4 0.9800 . ?
C3S' H3S5 0.9800 . ?
C3S' H3S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 79.46(9) . . ?
N2 Ru1 N3 80.00(9) . . ?
N1 Ru1 N3 159.46(9) . . ?
N2 Ru1 N5 93.98(9) . . ?
N1 Ru1 N5 90.94(8) . . ?
N3 Ru1 N5 90.27(9) . . ?
N2 Ru1 N4 172.26(9) . . ?
N1 Ru1 N4 101.36(8) . . ?
N3 Ru1 N4 98.96(9) . . ?
N5 Ru1 N4 78.33(9) . . ?
N2 Ru1 S1 93.92(6) . . ?
N1 Ru1 S1 88.00(6) . . ?
N3 Ru1 S1 93.61(7) . . ?
N5 Ru1 S1 171.70(6) . . ?
N4 Ru1 S1 93.81(6) . . ?
C28 S1 C29 99.13(15) . . ?
C28 S1 Ru1 110.69(12) . . ?
C29 S1 Ru1 114.53(11) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 114.8(2) . . ?
C4 C5 C6 124.0(2) . . ?
N2 C6 C7 119.7(2) . . ?
N2 C6 C5 112.7(2) . . ?
C7 C6 C5 127.5(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 119.8(3) . . ?
N2 C10 C11 113.2(2) . . ?
C9 C10 C11 127.0(2) . . ?
N3 C11 C12 121.5(3) . . ?
N3 C11 C10 115.0(2) . . ?
C12 C11 C10 123.5(3) . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.1(3) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N4 C16 C17 123.2(3) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C26 120.2(3) . . ?
C17 C18 C26 122.6(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C19 121.8(2) . . ?
N4 C20 C21 115.3(2) . . ?
C19 C20 C21 122.9(2) . . ?
N5 C21 C22 121.5(2) . . ?
N5 C21 C20 115.3(2) . . ?
C22 C21 C20 123.2(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 117.1(3) . . ?
C22 C23 C27 121.5(3) . . ?
C24 C23 C27 121.4(3) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N5 C25 C24 122.4(3) . . ?
N5 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S1 111.4(2) . . ?
C30 C29 H29A 109.3 . . ?
S1 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
S1 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
O1 C30 C29 110.1(3) . . ?
O1 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O1 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Ru1 127.98(19) . . ?
C5 N1 Ru1 113.67(17) . . ?
C6 N2 C10 122.2(2) . . ?
C6 N2 Ru1 119.26(17) . . ?
C10 N2 Ru1 118.56(18) . . ?
C15 N3 C11 118.4(2) . . ?
C15 N3 Ru1 128.4(2) . . ?
C11 N3 Ru1 113.15(18) . . ?
C16 N4 C20 117.1(2) . . ?
C16 N4 Ru1 127.99(19) . . ?
C20 N4 Ru1 114.84(17) . . ?
C25 N5 C21 118.1(2) . . ?
C25 N5 Ru1 125.73(19) . . ?
C21 N5 Ru1 116.19(18) . . ?
C30 O1 H1A 109.5 . . ?
F6 P1 F4 91.3(8) . . ?
F6 P1 F3 90.3(11) . . ?
F4 P1 F3 88.9(11) . . ?
F6 P1 F1 91.0(12) . . ?
F4 P1 F1 89.6(11) . . ?
F3 P1 F1 178.1(14) . . ?
F6 P1 F2 91.1(10) . . ?
F4 P1 F2 177.6(12) . . ?
F3 P1 F2 91.5(11) . . ?
F1 P1 F2 89.9(11) . . ?
F6 P1 F5 179.4(12) . . ?
F4 P1 F5 89.3(9) . . ?
F3 P1 F5 89.7(11) . . ?
F1 P1 F5 89.1(12) . . ?
F2 P1 F5 88.3(11) . . ?
F4' P1' F6' 90.2(4) . . ?
F4' P1' F1' 89.4(6) . . ?
F6' P1' F1' 90.4(6) . . ?
F4' P1' F3' 91.5(6) . . ?
F6' P1' F3' 88.7(6) . . ?
F1' P1' F3' 178.8(7) . . ?
F4' P1' F5' 92.1(5) . . ?
F6' P1' F5' 177.5(6) . . ?
F1' P1' F5' 90.6(6) . . ?
F3' P1' F5' 90.2(6) . . ?
F4' P1' F2' 178.7(6) . . ?
F6' P1' F2' 89.7(5) . . ?
F1' P1' F2' 89.3(6) . . ?
F3' P1' F2' 89.8(6) . . ?
F5' P1' F2' 88.0(5) . . ?
F9 P2 F8 92.2(7) . . ?
F9 P2 F12 91.4(7) . . ?
F8 P2 F12 89.8(7) . . ?
F9 P2 F11 88.2(8) . . ?
F8 P2 F11 86.2(7) . . ?
F12 P2 F11 175.9(8) . . ?
F9 P2 F7 177.4(9) . . ?
F8 P2 F7 89.5(7) . . ?
F12 P2 F7 90.6(6) . . ?
F11 P2 F7 89.9(8) . . ?
F9 P2 F10 88.8(7) . . ?
F8 P2 F10 177.1(9) . . ?
F12 P2 F10 92.9(8) . . ?
F11 P2 F10 91.1(8) . . ?
F7 P2 F10 89.4(8) . . ?
F11' P2' F8' 93.1(5) . . ?
F11' P2' F10' 88.3(5) . . ?
F8' P2' F10' 175.6(6) . . ?
F11' P2' F12' 176.5(5) . . ?
F8' P2' F12' 90.4(4) . . ?
F10' P2' F12' 88.2(5) . . ?
F11' P2' F7' 90.0(5) . . ?
F8' P2' F7' 94.3(5) . . ?
F10' P2' F7' 89.9(5) . . ?
F12' P2' F7' 90.2(5) . . ?
F11' P2' F9' 92.4(5) . . ?
F8' P2' F9' 86.2(5) . . ?
F10' P2' F9' 89.6(5) . . ?
F12' P2' F9' 87.4(4) . . ?
F7' P2' F9' 177.6(5) . . ?
F9C P2C F7C 178.1(13) . . ?
F9C P2C F12C 90.7(10) . . ?
F7C P2C F12C 91.2(10) . . ?
F9C P2C F8C 88.0(10) . . ?
F7C P2C F8C 92.5(10) . . ?
F12C P2C F8C 87.1(10) . . ?
F9C P2C F11C 90.3(10) . . ?
F7C P2C F11C 87.8(10) . . ?
F12C P2C F11C 177.7(12) . . ?
F8C P2C F11C 90.9(10) . . ?
F9C P2C F10C 89.6(12) . . ?
F7C P2C F10C 90.1(11) . . ?
F12C P2C F10C 89.7(11) . . ?
F8C P2C F10C 176.0(13) . . ?
F11C P2C F10C 92.3(12) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C3S 121.9(6) . . ?
O1S C2S C1S 121.1(6) . . ?
C3S C2S C1S 117.0(6) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
C2S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
O1S' C2S' C3S' 123.4(14) . . ?
O1S' C2S' C1S' 120.5(13) . . ?
C3S' C2S' C1S' 115.9(12) . . ?
C2S' C3S' H3S4 109.5 . . ?
C2S' C3S' H3S5 109.5 . . ?
H3S4 C3S' H3S5 109.5 . . ?
C2S' C3S' H3S6 109.5 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 N1 -1.9(4) . . . . ?
C3 C4 C5 C6 176.3(2) . . . . ?
N1 C5 C6 N2 -1.7(3) . . . . ?
C4 C5 C6 N2 180.0(2) . . . . ?
N1 C5 C6 C7 177.8(3) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
N2 C6 C7 C8 -0.5(4) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 N2 1.2(4) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
N2 C10 C11 N3 -0.4(3) . . . . ?
C9 C10 C11 N3 179.8(3) . . . . ?
N2 C10 C11 C12 178.8(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
N3 C11 C12 C13 1.1(4) . . . . ?
C10 C11 C12 C13 -177.9(3) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 N3 1.4(5) . . . . ?
N4 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C16 C17 C18 C26 -177.4(3) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C26 C18 C19 C20 177.8(3) . . . . ?
C18 C19 C20 N4 -0.3(4) . . . . ?
C18 C19 C20 C21 -179.3(2) . . . . ?
N4 C20 C21 N5 -0.8(3) . . . . ?
C19 C20 C21 N5 178.3(2) . . . . ?
N4 C20 C21 C22 178.4(2) . . . . ?
C19 C20 C21 C22 -2.5(4) . . . . ?
N5 C21 C22 C23 -0.4(4) . . . . ?
C20 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C27 -179.4(3) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C27 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 N5 -0.2(5) . . . . ?
C28 S1 C29 C30 121.3(3) . . . . ?
Ru1 S1 C29 C30 -120.9(2) . . . . ?
S1 C29 C30 O1 63.7(3) . . . . ?
C2 C1 N1 C5 -0.2(4) . . . . ?
C2 C1 N1 Ru1 179.72(19) . . . . ?
C4 C5 N1 C1 1.5(4) . . . . ?
C6 C5 N1 C1 -176.9(2) . . . . ?
C4 C5 N1 Ru1 -178.4(2) . . . . ?
C6 C5 N1 Ru1 3.2(3) . . . . ?
C7 C6 N2 C10 1.7(4) . . . . ?
C5 C6 N2 C10 -178.8(2) . . . . ?
C7 C6 N2 Ru1 179.7(2) . . . . ?
C5 C6 N2 Ru1 -0.8(3) . . . . ?
C9 C10 N2 C6 -2.1(4) . . . . ?
C11 C10 N2 C6 178.0(2) . . . . ?
C9 C10 N2 Ru1 179.9(2) . . . . ?
C11 C10 N2 Ru1 0.0(3) . . . . ?
C14 C15 N3 C11 -2.0(4) . . . . ?
C14 C15 N3 Ru1 177.2(2) . . . . ?
C12 C11 N3 C15 0.7(4) . . . . ?
C10 C11 N3 C15 179.9(2) . . . . ?
C12 C11 N3 Ru1 -178.6(2) . . . . ?
C10 C11 N3 Ru1 0.5(3) . . . . ?
C17 C16 N4 C20 -0.7(4) . . . . ?
C17 C16 N4 Ru1 176.9(2) . . . . ?
C19 C20 N4 C16 1.1(4) . . . . ?
C21 C20 N4 C16 -179.8(2) . . . . ?
C19 C20 N4 Ru1 -176.8(2) . . . . ?
C21 C20 N4 Ru1 2.3(3) . . . . ?
C24 C25 N5 C21 0.9(4) . . . . ?
C24 C25 N5 Ru1 -179.4(2) . . . . ?
C22 C21 N5 C25 -0.7(4) . . . . ?
C20 C21 N5 C25 178.5(2) . . . . ?
C22 C21 N5 Ru1 179.7(2) . . . . ?
C20 C21 N5 Ru1 -1.1(3) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.068

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

data_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 1544943'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 Cl2 N5 O Ru'
_chemical_formula_weight         635.54

_twin_information                
;
 * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
DC PROFFITRRPTWIN INFO: Step 1 - Loading orientation matrices (UB) of 2 components
 
DC PROFFITRRPTWIN INFO: Loading UB component 1
 
DC PROFFITRRPTWIN INFO: Loading UB component 2
 
DC PROFFITRRPTWIN INFO: Step 2 - Computing crossed twin laws
 
Twin law determination (relative to component 1)
Matrix 1 is taken from component 1 (  12.175   14.208   15.777    89.96    95.71    89.96)
Matrix 2 is taken from component 2 (  12.169   14.217   15.791    90.07    95.82    89.98)
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:  -1.0004  -0.0017  -0.1569     0.0017  -0.9994   0.0002    -0.0033   0.0005   0.9988   det 0.999142
TL-1=UB[2]*UB[1]-1:  -0.9991   0.0017  -0.1569    -0.0017  -1.0006  -0.0001    -0.0033   0.0005   1.0006   det 1.000859
Rot= 179.9188 deg around the following vectors: 
Reciprocal space (hkl): -0.0776 0.0009 0.9970
Direct space (uvw)    : -0.0017 0.0003 1.0000
 
DC PROFFITRRPTWIN INFO: Step 3 - Loading reflections of 2 components
 
DC PROFFITRRPTWIN ALL INFO: Component 1
DC PROFFITRRPTWIN INFO: Face list of component 1 
  1:   7.8474  -0.0126   1.0278  d=   0.0402
  2:  -7.8474   0.0126  -1.0278  d=   0.0135
  3:   1.7752  -7.9954  -4.9904  d=   0.3287
  4:   0.3616  -7.9951   3.9998  d=   0.1343
  5:   0.2640   5.9966  -7.9953  d=   0.3492
  6:   1.5706  -0.0002  -9.9891  d=   0.2640
  7:  -1.6182   7.9953   3.9915  d=   0.1525
  8:  -7.8487  -0.9866  -1.0278  d=   0.0022
  9:  -1.7752   7.9954   4.9904  d=   0.1481
DC PROFFITRRPTWIN ALL INFO: Component 2
DC PROFFITRRPTWIN INFO: Face list of component 2 
  1:  -8.0015  -0.0005   1.0023  d=   0.0402
  2:   8.0015   0.0005  -1.0023  d=   0.0135
  3:  -1.0039   7.9976  -5.0036  d=   0.3287
  4:  -1.0022   7.9992   3.9970  d=   0.1343
  5:   1.0008  -6.0003  -7.9981  d=   0.3492
  6:  -0.0019  -0.0018 -10.0007  d=   0.2640
  7:   1.0037  -7.9978   4.0036  d=   0.1525
  8:   8.0011   1.0004  -1.0028  d=   0.0022
  9:   1.0039  -7.9976   5.0036  d=   0.1481
 
DC PROFFITRRPTWIN INFO: Step 4 - Analysing composite reflections of 2 components
 
Component 1: 18548 observations read
Component 2: 18581 observations read

27879 composite observations collected (18816 fully isolated, 9063 overlapped), 36 skipped due to one or more missing parts and 68 skipped due to I/sig<-3.0


OVERLAP STATISTICS

2 COMPONENTS

COMPONENTS 1, 2
 Overlap factor | # in range | % of all obs 
 -------------- | ---------- | ------------ 
   0.00 - 0.20  |       3071 |    11.0 <--- ALMOST SEPARATED
   0.20 - 0.40  |       1603 |     5.7
   0.40 - 0.60  |       1759 |     6.3
   0.60 - 0.80  |       1193 |     4.3
   0.80 - 1.00  |       1437 |     5.2 <--- FULLY OVERLAPPED
 -------------- | ---------- | ------------ 
      Total     |       9063 |    32.5

 
DC PROFFITRRPTWIN INFO: Step 5 - Scaling data & analysing twin ratios of 2 components
 
Computed twin ratios:
Twin 1: 73.06% (12613 common observations, 3829 merged)
Twin 2: 26.94% (11558 common observations, 3829 merged)

Preparing data for SCALE3 ABSPACK...

SCALING COMPONENT 1

14482 of 18455 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-7906501.0000 max=23924008.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=667.7054 max=80605.3672


SCALING COMPONENT 2

14072 of 18487 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-12799096.0000 max=23924008.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=667.7054 max=91375.6328

Computed twin ratios:
Twin 1: 72.32% (12613 common observations, 3829 merged)
Twin 2: 27.68% (11558 common observations, 3829 merged)

DC PROFFITRRPTWIN INFO: Determining HKLF4 overlap threshold for completeness requirement (>=80.0%)
DC PROFFITRRPTWIN INFO: HKLF4 overlap threshold kept - 0.40

DC PROFFITRRPTWIN INFO: Step 6 - Decomposed intensities statistics (HKLF4)
 
COMPONENT 1

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
#--------------------------------------------------------------------------------------------
 15654001- 1140959     1594     1594      464    3.4   2145542.52    75.80    0.072    0.079
  1140784-  683962     1528     1528      464    3.3    881757.62    45.03    0.076    0.086
   683764-  431338     1489     1489      464    3.2    551178.54    34.02    0.083    0.090
   430813-  279601     1488     1488      464    3.2    349921.10    25.50    0.088    0.101
   279501-  164709     1476     1476      464    3.2    217910.45    18.56    0.088    0.098
   164687-   93962     1433     1433      464    3.1    127614.18    12.23    0.104    0.115
    93741-   46468     1453     1453      464    3.1     68420.96     7.24    0.118    0.132
    46454-   18102     1429     1429      464    3.1     31217.17     3.56    0.176    0.192
    18094-    4105     1375     1375      464    3.0     10415.19     1.26    0.374    0.413
     4091-  -27033     1217     1217      464    2.6       353.61     0.08    0.888    1.511
#------------------------------------------------------------------------------------------
 15654001-  -27033    14482    14482     4640    3.1    467614.35    23.52    0.080    0.088
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
#------------------------------------------------------------------------------------------------------
 inf-1.73     1671     1671      464             3.6   1168730.42    53.33    0.072    0.079     0.014
1.73-1.38     1295     1295      464             2.8    707789.62    25.89    0.066    0.074     0.027
1.38-1.21     1763     1763      464             3.8    553470.67    22.19    0.096    0.111     0.035
1.21-1.10     1719     1719      464             3.7    425337.63    19.93    0.090    0.104     0.039
1.10-1.02     1540     1540      464             3.3    365417.65    18.84    0.084    0.094     0.041
1.02-0.96     1480     1480      464             3.2    304605.00    17.33    0.080    0.092     0.045
0.96-0.91     1431     1431      464             3.1    282151.83    17.71    0.078    0.088     0.045
0.91-0.87     1352     1352      464             2.9    261483.48    18.43    0.089    0.098     0.043
0.87-0.84     1212     1212      464             2.6    209296.39    17.63    0.071    0.076     0.045
0.84-0.81     1019     1019      464             2.2    167831.22    17.97    0.085    0.088     0.045
#------------------------------------------------------------------------------------------------------
 inf-0.81    14482    14482     4640             3.1    467614.35    23.52    0.080    0.088     0.031
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
#--------------------------------------------------------------------------------------------
 inf-1.73     1671      596      464   77.9      3.6   1168730.42   101.81    0.072    0.008
1.73-1.38     1295      563      464   82.4      2.8    707789.62    46.32    0.066    0.017
1.38-1.21     1763      543      464   85.5      3.8    553470.67    46.87    0.096    0.019
1.21-1.10     1719      588      464   78.9      3.7    425337.63    40.23    0.090    0.021
1.10-1.02     1540      568      464   81.7      3.3    365417.65    35.61    0.084    0.023
1.02-0.96     1480      550      464   84.4      3.2    304605.00    31.81    0.080    0.026
0.96-0.91     1431      553      464   83.9      3.1    282151.83    32.20    0.078    0.026
0.91-0.87     1352      541      464   85.8      2.9    261483.48    32.45    0.089    0.026
0.87-0.84     1212      539      464   86.1      2.6    209296.39    30.15    0.071    0.028
0.84-0.81     1019      557      464   83.3      2.2    167831.22    27.96    0.085    0.030
#--------------------------------------------------------------------------------------------
 inf-0.81    14482     5600     4640   82.9      3.1    467614.35    44.11    0.080    0.018
DC PROFFITRRPTWIN INFO: Step 7 - Generating output files
 
HKLF 4
Reflections read=18455, from those 14482 with overlapping factor < 0.400 written to file D:\Data\xs0876a\test_twin1_hklf4.hkl, 3973 skipped
Use the HKLF 4 file(s) for structure solution.

HKLF 5 merged
RINT ANALYSIS FOR ALL HKLF5 REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
1,2          18455     15180      6222     2.44     23.86     0.037     0.034

RINT ANALYSIS FOR OVERLAPPED REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
1,2           9063      7255      3050     2.38     24.65     0.039     0.032

RINT ANALYSIS FOR ISOLATED REFLECTIONS
 Component measured     kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
     1        9392      7925      3172     2.50     23.18     0.034     0.035
     2           0         0         0     0.00      0.00     0.000     0.000

6222 merged reflections saved into file: D:\Data\xs0876a\test_twin1_hklf5.hkl

Use this hkl file in SHELXL with BASF instruction, which has (components minus 1) entries, and HKLF 5 instruction.
E.g. Two component twin: 'BASF n2' in .ins file, BASF n1 can be computed as n1 = 1.0 - n2.
E.g. Three component twin: 'BASF n2 n3' in .ins file, BASF n1 can be computed as n1 = 1.0 - (n2 + n3).

BASF 0.27677 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1750(5)
_cell_length_b                   14.2168(5)
_cell_length_c                   15.7813(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.737(4)
_cell_angle_gamma                90
_cell_volume                     2717.90(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      72.03

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.737
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_T_max  0.746
_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)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            15180
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.649
_diffrn_reflns_theta_max         71.873
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5956
_reflns_number_gt                5156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0963P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5956
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13532(2) 0.09634(2) 0.76249(2) 0.01408(11) Uani 1 1 d . . . . .
Cl1 Cl 0.06284(7) -0.06057(7) 0.76111(6) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.1293(4) 0.0950(3) 0.9575(3) 0.0219(9) Uani 1 1 d . . . . .
H1 H 0.2040 0.0747 0.9617 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0774(4) 0.1021(3) 1.0311(3) 0.0244(9) Uani 1 1 d . . . . .
H2 H 0.1162 0.0863 1.0844 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0304(4) 0.1320(3) 1.0271(3) 0.0234(9) Uani 1 1 d . . . . .
H3 H -0.0676 0.1359 1.0771 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0836(4) 0.1565(3) 0.9480(3) 0.0222(9) Uani 1 1 d . . . . .
H4 H -0.1571 0.1797 0.9437 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0286(3) 0.1469(3) 0.8753(3) 0.0170(8) Uani 1 1 d . . . . .
C6 C -0.0796(3) 0.1652(3) 0.7890(3) 0.0178(8) Uani 1 1 d . . . . .
C7 C -0.1866(3) 0.1992(3) 0.7671(3) 0.0224(9) Uani 1 1 d . . . . .
H7 H -0.2329 0.2168 0.8094 0.027 Uiso 1 1 calc R U . . .
C8 C -0.2227(3) 0.2062(3) 0.6804(3) 0.0233(9) Uani 1 1 d . . . . .
H8 H -0.2956 0.2275 0.6636 0.028 Uiso 1 1 calc R U . . .
C9 C -0.1547(4) 0.1829(3) 0.6186(3) 0.0228(9) Uani 1 1 d . . . . .
H9 H -0.1802 0.1870 0.5599 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0474(3) 0.1533(3) 0.6449(3) 0.0185(8) Uani 1 1 d . . . . .
C11 C 0.0354(3) 0.1205(3) 0.5888(3) 0.0189(8) Uani 1 1 d . . . . .
C12 C 0.0185(4) 0.1203(3) 0.5013(3) 0.0252(9) Uani 1 1 d . . . . .
H12 H -0.0461 0.1480 0.4729 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0972(4) 0.0790(3) 0.4546(3) 0.0287(10) Uani 1 1 d . . . . .
H13 H 0.0877 0.0794 0.3941 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1885(4) 0.0377(3) 0.4973(3) 0.0281(10) Uani 1 1 d . . . . .
H14 H 0.2416 0.0069 0.4669 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2022(4) 0.0417(3) 0.5860(3) 0.0233(9) Uani 1 1 d . . . . .
H15 H 0.2650 0.0122 0.6152 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3346(3) -0.0318(3) 0.8204(3) 0.0216(8) Uani 1 1 d . . . . .
H16 H 0.2868 -0.0832 0.8053 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4398(4) -0.0509(3) 0.8582(3) 0.0254(9) Uani 1 1 d . . . . .
H17 H 0.4623 -0.1140 0.8699 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5122(3) 0.0233(3) 0.8789(3) 0.0218(8) Uani 1 1 d . . . . .
C19 C 0.4756(4) 0.1140(3) 0.8605(3) 0.0237(9) Uani 1 1 d . . . . .
H19 H 0.5236 0.1660 0.8730 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3685(3) 0.1289(3) 0.8238(3) 0.0188(8) Uani 1 1 d . . . . .
C21 C 0.3226(3) 0.2224(3) 0.8037(3) 0.0168(7) Uani 1 1 d . . . . .
C22 C 0.3835(3) 0.3050(3) 0.8196(3) 0.0213(8) Uani 1 1 d . . . . .
H22 H 0.4585 0.3016 0.8427 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3345(3) 0.3921(3) 0.8017(3) 0.0191(8) Uani 1 1 d . . . . .
C24 C 0.2249(3) 0.3921(3) 0.7662(3) 0.0189(8) Uani 1 1 d . . . . .
H24 H 0.1887 0.4500 0.7520 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1685(3) 0.3082(3) 0.7515(3) 0.0192(8) Uani 1 1 d . . . . .
H25 H 0.0940 0.3103 0.7269 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6273(4) 0.0068(4) 0.9207(3) 0.0307(10) Uani 1 1 d . . . . .
H26A H 0.6721 -0.0226 0.8797 0.046 Uiso 1 1 calc R U . . .
H26B H 0.6242 -0.0349 0.9699 0.046 Uiso 1 1 calc R U . . .
H26C H 0.6604 0.0670 0.9396 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3978(4) 0.4811(3) 0.8233(3) 0.0275(9) Uani 1 1 d . . . . .
H27A H 0.3838 0.5022 0.8803 0.041 Uiso 1 1 calc R U . . .
H27B H 0.3739 0.5299 0.7816 0.041 Uiso 1 1 calc R U . . .
H27C H 0.4769 0.4693 0.8219 0.041 Uiso 1 1 calc R U . . .
N1 N 0.0787(3) 0.1155(2) 0.8801(2) 0.0182(7) Uani 1 1 d . . . . .
N2 N -0.0130(3) 0.1454(2) 0.7282(2) 0.0156(7) Uani 1 1 d . . . . .
N3 N 0.1314(3) 0.0849(2) 0.6314(2) 0.0186(7) Uani 1 1 d . . . . .
N4 N 0.2965(3) 0.0558(3) 0.8040(2) 0.0173(7) Uani 1 1 d . . . . .
N5 N 0.2148(3) 0.2234(2) 0.7707(2) 0.0163(6) Uani 1 1 d . . . . .
Cl2 Cl 0.33618(8) -0.18800(9) 0.57508(8) 0.0318(3) Uani 1 1 d . . . . .
C1S C 0.3405(4) 0.2511(4) 0.5577(4) 0.0356(11) Uani 1 1 d . . . . .
H1S1 H 0.3494 0.2965 0.6047 0.053 Uiso 1 1 calc R U . . .
H1S2 H 0.2685 0.2201 0.5572 0.053 Uiso 1 1 calc R U . . .
H1S3 H 0.3448 0.2840 0.5036 0.053 Uiso 1 1 calc R U . . .
C2S C 0.4303(4) 0.1788(4) 0.5695(4) 0.0369(11) Uani 1 1 d . . . . .
H2S1 H 0.4197 0.1395 0.6198 0.044 Uiso 1 1 calc R U . . .
H2S2 H 0.4264 0.1373 0.5189 0.044 Uiso 1 1 calc R U . . .
O1S O 0.5351(3) 0.2223(3) 0.5809(3) 0.0460(10) Uani 1 1 d . . . . .
H1S H 0.5674 0.2153 0.5367 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.961(3) . ?
Ru1 N5 2.047(3) . ?
Ru1 N1 2.062(4) . ?
Ru1 N3 2.072(4) . ?
Ru1 N4 2.086(3) . ?
Ru1 Cl1 2.3983(9) . ?
C1 N1 1.344(6) . ?
C1 C2 1.380(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.375(5) . ?
C5 C6 1.463(6) . ?
C6 N2 1.346(5) . ?
C6 C7 1.401(6) . ?
C7 C8 1.398(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.343(5) . ?
C10 C11 1.481(6) . ?
C11 C12 1.376(6) . ?
C11 N3 1.385(6) . ?
C12 C13 1.396(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 N3 1.325(6) . ?
C15 H15 0.9500 . ?
C16 N4 1.346(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(6) . ?
C18 C26 1.506(6) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 N4 1.375(5) . ?
C20 C21 1.465(5) . ?
C21 N5 1.364(5) . ?
C21 C22 1.397(6) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(6) . ?
C23 C27 1.503(6) . ?
C24 C25 1.384(6) . ?
C24 H24 0.9500 . ?
C25 N5 1.353(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1S C2S 1.499(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.413(6) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S H1S 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N5 96.89(13) . . ?
N2 Ru1 N1 79.62(14) . . ?
N5 Ru1 N1 91.43(14) . . ?
N2 Ru1 N3 79.83(14) . . ?
N5 Ru1 N3 95.49(14) . . ?
N1 Ru1 N3 158.95(15) . . ?
N2 Ru1 N4 174.87(14) . . ?
N5 Ru1 N4 78.46(13) . . ?
N1 Ru1 N4 98.22(13) . . ?
N3 Ru1 N4 102.64(14) . . ?
N2 Ru1 Cl1 90.03(10) . . ?
N5 Ru1 Cl1 172.97(9) . . ?
N1 Ru1 Cl1 88.58(10) . . ?
N3 Ru1 Cl1 86.93(10) . . ?
N4 Ru1 Cl1 94.58(10) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C7 120.5(4) . . ?
N2 C6 C5 113.4(3) . . ?
C7 C6 C5 126.1(4) . . ?
C8 C7 C6 117.4(4) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.4(4) . . ?
N2 C10 C11 113.2(4) . . ?
C9 C10 C11 126.2(4) . . ?
C12 C11 N3 121.3(4) . . ?
C12 C11 C10 123.9(4) . . ?
N3 C11 C10 114.6(4) . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 123.5(4) . . ?
N4 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C26 120.2(4) . . ?
C17 C18 C26 121.5(4) . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 122.1(4) . . ?
N4 C20 C21 114.6(3) . . ?
C19 C20 C21 123.3(4) . . ?
N5 C21 C22 122.2(4) . . ?
N5 C21 C20 115.0(4) . . ?
C22 C21 C20 122.7(4) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 117.1(4) . . ?
C22 C23 C27 120.3(4) . . ?
C24 C23 C27 122.6(4) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N5 C25 C24 122.8(4) . . ?
N5 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ru1 128.7(3) . . ?
C5 N1 Ru1 113.3(3) . . ?
C10 N2 C6 121.9(3) . . ?
C10 N2 Ru1 119.2(3) . . ?
C6 N2 Ru1 118.7(3) . . ?
C15 N3 C11 118.1(4) . . ?
C15 N3 Ru1 128.6(3) . . ?
C11 N3 Ru1 112.9(3) . . ?
C16 N4 C20 117.1(4) . . ?
C16 N4 Ru1 127.7(3) . . ?
C20 N4 Ru1 114.9(3) . . ?
C25 N5 C21 117.2(3) . . ?
C25 N5 Ru1 126.1(3) . . ?
C21 N5 Ru1 116.5(3) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 110.8(4) . . ?
O1S C2S H2S1 109.5 . . ?
C1S C2S H2S1 109.5 . . ?
O1S C2S H2S2 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?
C2S O1S H1S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.6(7) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 N1 -1.4(6) . . . . ?
C3 C4 C5 C6 176.1(4) . . . . ?
N1 C5 C6 N2 1.8(5) . . . . ?
C4 C5 C6 N2 -175.9(4) . . . . ?
N1 C5 C6 C7 -178.6(4) . . . . ?
C4 C5 C6 C7 3.7(7) . . . . ?
N2 C6 C7 C8 3.6(6) . . . . ?
C5 C6 C7 C8 -175.9(4) . . . . ?
C6 C7 C8 C9 -1.7(6) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 N2 1.8(6) . . . . ?
C8 C9 C10 C11 176.5(4) . . . . ?
N2 C10 C11 C12 178.9(4) . . . . ?
C9 C10 C11 C12 3.9(7) . . . . ?
N2 C10 C11 N3 2.0(5) . . . . ?
C9 C10 C11 N3 -173.0(4) . . . . ?
N3 C11 C12 C13 3.3(6) . . . . ?
C10 C11 C12 C13 -173.4(4) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C12 C13 C14 C15 -2.6(7) . . . . ?
C13 C14 C15 N3 -1.0(7) . . . . ?
N4 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C16 C17 C18 C26 179.5(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C26 C18 C19 C20 -178.5(4) . . . . ?
C18 C19 C20 N4 -0.6(7) . . . . ?
C18 C19 C20 C21 178.9(4) . . . . ?
N4 C20 C21 N5 1.8(5) . . . . ?
C19 C20 C21 N5 -177.8(4) . . . . ?
N4 C20 C21 C22 179.8(4) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
N5 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C23 -177.9(4) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C21 C22 C23 C27 176.6(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C27 C23 C24 C25 -176.7(4) . . . . ?
C23 C24 C25 N5 0.4(7) . . . . ?
C2 C1 N1 C5 1.5(6) . . . . ?
C2 C1 N1 Ru1 -172.9(3) . . . . ?
C4 C5 N1 C1 -0.5(6) . . . . ?
C6 C5 N1 C1 -178.2(3) . . . . ?
C4 C5 N1 Ru1 174.7(3) . . . . ?
C6 C5 N1 Ru1 -3.0(4) . . . . ?
C9 C10 N2 C6 0.2(6) . . . . ?
C11 C10 N2 C6 -175.2(3) . . . . ?
C9 C10 N2 Ru1 176.4(3) . . . . ?
C11 C10 N2 Ru1 1.0(5) . . . . ?
C7 C6 N2 C10 -3.0(6) . . . . ?
C5 C6 N2 C10 176.6(3) . . . . ?
C7 C6 N2 Ru1 -179.2(3) . . . . ?
C5 C6 N2 Ru1 0.4(5) . . . . ?
C14 C15 N3 C11 5.6(6) . . . . ?
C14 C15 N3 Ru1 178.7(3) . . . . ?
C12 C11 N3 C15 -6.8(6) . . . . ?
C10 C11 N3 C15 170.2(4) . . . . ?
C12 C11 N3 Ru1 179.1(3) . . . . ?
C10 C11 N3 Ru1 -3.9(4) . . . . ?
C17 C16 N4 C20 2.1(6) . . . . ?
C17 C16 N4 Ru1 -171.3(3) . . . . ?
C19 C20 N4 C16 -1.0(6) . . . . ?
C21 C20 N4 C16 179.5(4) . . . . ?
C19 C20 N4 Ru1 173.3(3) . . . . ?
C21 C20 N4 Ru1 -6.3(4) . . . . ?
C24 C25 N5 C21 -1.8(6) . . . . ?
C24 C25 N5 Ru1 173.7(3) . . . . ?
C22 C21 N5 C25 1.6(6) . . . . ?
C20 C21 N5 C25 179.7(4) . . . . ?
C22 C21 N5 Ru1 -174.4(3) . . . . ?
C20 C21 N5 Ru1 3.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S Cl2 0.84 2.25 3.087(4) 175.1 3_656

_refine_diff_density_max         1.288
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_6_PF6
_database_code_depnum_ccdc_archive 'CCDC 1544947'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 F6 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C31 H23 F18 N7 P2 Ru'
_chemical_formula_weight         998.57

_twin_information                
;

 * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
DC PROFFITRRPTWIN INFO: Step 1 - Loading orientation matrices (UB) of 2 components
 
DC PROFFITRRPTWIN INFO: Loading UB component 1
 
DC PROFFITRRPTWIN INFO: Loading UB component 2
 
DC PROFFITRRPTWIN INFO: Step 2 - Computing crossed twin laws
 
Twin law determination (relative to component 1)
Matrix 1 is taken from component 1 (   8.629   21.589   19.082    89.85    96.90    89.89)
Matrix 2 is taken from component 2 (   8.658   21.545   19.079    89.92    96.83    90.19)
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:   0.9964  -0.0194   0.0043     0.1423   1.0002   0.0369    -0.0269  -0.0212   0.9984   det 0.998680
TL-1=UB[2]*UB[1]-1:   1.0007   0.0193  -0.0051    -0.1433   0.9962  -0.0362     0.0239   0.0216   1.0007   det 1.001322
Rot= 3.6017 deg around the following vectors: 
Reciprocal space (hkl): -0.2323 0.2184 0.9478
Direct space (uvw)    : -0.7007 0.1321 0.7011
 
DC PROFFITRRPTWIN INFO: Step 3 - Loading reflections of 2 components
 
DC PROFFITRRPTWIN ALL INFO: Component 1
DC PROFFITRRPTWIN INFO: Face list of component 1 
  1:  -0.9416  13.7916   0.9068  d=   0.0131
  2:  -0.7759   1.1876 -11.9242  d=   0.0575
  3:   0.8446 -13.6353  -2.3877  d=   0.0132
  4:   0.1809  -0.7435  12.2231  d=   0.0297
  5:   5.5133   2.3134  -0.6384  d=   0.2057
  6:  -0.0084   0.8177 -12.2716  d=   0.0348
  7:  -5.5191  -2.3353   0.9284  d=   0.2048
DC PROFFITRRPTWIN ALL INFO: Component 2
DC PROFFITRRPTWIN INFO: Face list of component 2 
  1:  -0.6810  13.8415   1.1833  d=   0.0131
  2:  -0.6931   1.7255 -11.9256  d=   0.0575
  3:   0.5945 -13.6184  -2.6641  d=   0.0132
  4:   0.1047  -1.2086  12.2202  d=   0.0297
  5:   5.5651   1.5378  -0.4569  d=   0.2057
  6:   0.0696   1.2596 -12.2629  d=   0.0348
  7:  -5.5729  -1.5692   0.7465  d=   0.2048
 
DC PROFFITRRPTWIN INFO: Step 4 - Analysing composite reflections of 2 components
 
Component 1: 45239 observations read
Component 2: 45113 observations read

69054 composite observations collected (48345 fully isolated, 20709 overlapped), 175 skipped due to one or more missing parts and 148 skipped due to I/sig<-3.0


OVERLAP STATISTICS

2 COMPONENTS

COMPONENTS 1, 2
 Overlap factor | # in range | % of all obs 
 -------------- | ---------- | ------------ 
   0.00 - 0.20  |       8853 |    12.8 <--- ALMOST SEPARATED
   0.20 - 0.40  |       6224 |     9.0
   0.40 - 0.60  |       3458 |     5.0
   0.60 - 0.80  |       1655 |     2.4
   0.80 - 1.00  |        519 |     0.8 <--- FULLY OVERLAPPED
 -------------- | ---------- | ------------ 
      Total     |      20709 |    30.0

 
DC PROFFITRRPTWIN INFO: Step 5 - Scaling data & analysing twin ratios of 2 components
 
Computed twin ratios:
Twin 1: 52.31% (27649 common observations, 4902 merged)
Twin 2: 47.69% (27105 common observations, 4902 merged)

Preparing data for SCALE3 ABSPACK...

SCALING COMPONENT 1

39626 of 44934 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-1047902.4375 max=14092588.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=457.4903 max=88284.7422


SCALING COMPONENT 2

39881 of 44829 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-3040233.2500 max=14092588.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=410.2565 max=108293.1172

Computed twin ratios:
Twin 1: 52.14% (27649 common observations, 4902 merged)
Twin 2: 47.86% (27105 common observations, 4902 merged)

DC PROFFITRRPTWIN INFO: Determining HKLF4 overlap threshold for completeness requirement (>=80.0%)
DC PROFFITRRPTWIN INFO: HKLF4 overlap threshold kept - 0.40

DC PROFFITRRPTWIN INFO: Step 6 - Decomposed intensities statistics (HKLF4)
 
COMPONENT 1

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
#---------------------------------------------------------------------------------------------
  11830985-   133689     3994     3994      705    5.7    335902.45    44.99    0.125    0.154
    133355-    69585     4172     4172      705    5.9     95615.30    21.18    0.135    0.166
     69558-    44529     4049     4049      705    5.7     55776.06    15.14    0.142    0.174
     44523-    27946     3958     3958      705    5.6     35800.75    10.92    0.160    0.193
     27938-    17264     4009     4009      705    5.7     22048.27     7.53    0.195    0.242
     17250-    10212     4044     4044      705    5.7     13668.87     5.03    0.211    0.253
     10212-     5504     3940     3940      705    5.6      7596.65     2.96    0.308    0.383
      5502-     2395     3916     3916      705    5.6      3730.02     1.51    0.435    0.533
      2393-      649     3859     3859      705    5.5      1445.84     0.61    0.734    1.139
       644-   -76719     3685     3685      705    5.2      -316.92    -0.05    0.985    2.729
#-------------------------------------------------------------------------------------------
  11830985-   -76719    39626    39626     7050    5.6     58059.25    11.18    0.144    0.176
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
#------------------------------------------------------------------------------------------------------
 inf-1.76     4108     4108      705             5.8    196578.91    29.68    0.132    0.165     0.024
1.75-1.39     3481     3481      705             4.9    102563.86    14.55    0.119    0.144     0.054
1.39-1.21     5059     5059      705             7.2     61147.46    10.19    0.161    0.199     0.082
1.21-1.10     4953     4953      705             7.0     48359.99     9.96    0.156    0.197     0.089
1.10-1.02     4183     4183      705             5.9     36390.18     8.25    0.142    0.174     0.106
1.02-0.96     4156     4156      705             5.9     34745.35     8.40    0.149    0.186     0.106
0.96-0.91     3901     3901      705             5.5     27351.84     7.75    0.174    0.213     0.122
0.91-0.87     3711     3711      705             5.3     20818.20     6.77    0.171    0.207     0.139
0.87-0.84     3314     3314      705             4.7     19204.31     7.31    0.180    0.212     0.129
0.84-0.81     2760     2760      705             3.9     15576.77     7.36    0.188    0.219     0.129
#------------------------------------------------------------------------------------------------------
 inf-0.81    39626    39626     7050             5.6     58059.25    11.18    0.144    0.176     0.067
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
#--------------------------------------------------------------------------------------------
 inf-1.76     4108      731      705   96.4      5.8    196578.91    70.45    0.132    0.011
1.75-1.39     3481      719      705   98.1      4.9    102563.86    33.46    0.119    0.027
1.39-1.21     5059      728      705   96.8      7.2     61147.46    26.02    0.161    0.034
1.21-1.10     4953      714      705   98.7      7.0     48359.99    24.35    0.156    0.036
1.10-1.02     4183      721      705   97.8      5.9     36390.18    18.46    0.142    0.046
1.02-0.96     4156      708      705   99.6      5.9     34745.35    18.55    0.149    0.047
0.96-0.91     3901      710      705   99.3      5.5     27351.84    16.59    0.174    0.056
0.91-0.87     3711      715      705   98.6      5.3     20818.20    14.05    0.171    0.065
0.87-0.84     3314      714      705   98.7      4.7     19204.31    14.51    0.180    0.064
0.84-0.81     2760      756      705   93.3      3.9     15576.77    13.57    0.188    0.070
#--------------------------------------------------------------------------------------------
 inf-0.81    39626     7216     7050   97.7      5.6     58059.25    25.61    0.144    0.030
DC PROFFITRRPTWIN INFO: Step 7 - Generating output files
 
HKLF 4
Reflections read=44934, from those 39626 with overlapping factor < 0.400 written to file D:\Data\xs0921a\xs0921a_max_abs_twin1_hklf4.hkl, 5308 skipped
Use the HKLF 4 file(s) for structure solution.

HKLF 5 merged
RINT ANALYSIS FOR ALL HKLF5 REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
1,2          44934     37035     11063     3.35     13.22     0.046     0.067

RINT ANALYSIS FOR OVERLAPPED REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
1,2          20709     16361      5519     2.96     17.93     0.038     0.052

RINT ANALYSIS FOR ISOLATED REFLECTIONS
 Component measured     kept     unique redundancy F2/sig(F2) Rint      Rsigma
#------------------------------------------------------------------------------
     1       24225     20674      5544     3.73      9.32     0.068     0.106
     2           0         0         0     0.00      0.00     0.000     0.000

11063 merged reflections saved into file: D:\Data\xs0921a\xs0921a_max_abs_twin1_hklf5.hkl

Use this hkl file in SHELXL with BASF instruction, which has (components minus 1) entries, and HKLF 5 instruction.
E.g. Two component twin: 'BASF n2' in .ins file, BASF n1 can be computed as n1 = 1.0 - n2.
E.g. Three component twin: 'BASF n2 n3' in .ins file, BASF n1 can be computed as n1 = 1.0 - (n2 + n3).

BASF 0.47856 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6380(5)
_cell_length_b                   21.5817(10)
_cell_length_c                   19.0970(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.896(4)
_cell_angle_gamma                90
_cell_volume                     3534.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12845
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      72.12

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.686
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            37035
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         71.887
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10903
_reflns_number_gt                8212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1066P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10903
_refine_ls_number_parameters     599
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.93549(5) 0.44066(2) 0.23047(2) 0.01842(13) Uani 1 1 d . . . . .
C1 C 1.2429(7) 0.4254(3) 0.1644(3) 0.0246(12) Uani 1 1 d . . . . .
H1 H 1.2095 0.4595 0.1349 0.030 Uiso 1 1 calc R U . . .
C2 C 1.3838(7) 0.3966(3) 0.1562(3) 0.0284(13) Uani 1 1 d . . . . .
H2 H 1.4452 0.4104 0.1212 0.034 Uiso 1 1 calc R U . . .
C3 C 1.4330(7) 0.3475(3) 0.2000(3) 0.0301(13) Uani 1 1 d . . . . .
H3 H 1.5291 0.3274 0.1954 0.036 Uiso 1 1 calc R U . . .
C4 C 1.3416(7) 0.3278(3) 0.2506(3) 0.0282(12) Uani 1 1 d . . . . .
H4 H 1.3742 0.2942 0.2809 0.034 Uiso 1 1 calc R U . . .
C5 C 1.2012(7) 0.3581(3) 0.2561(3) 0.0232(11) Uani 1 1 d . . . . .
C6 C 1.0960(7) 0.3398(3) 0.3080(3) 0.0228(11) Uani 1 1 d . . . . .
C7 C 1.1145(7) 0.2922(3) 0.3567(3) 0.0296(13) Uani 1 1 d . . . . .
H7 H 1.2049 0.2667 0.3603 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0000(7) 0.2821(3) 0.3999(3) 0.0298(13) Uani 1 1 d . . . . .
H8 H 1.0113 0.2490 0.4330 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8694(7) 0.3194(3) 0.3959(3) 0.0274(12) Uani 1 1 d . . . . .
H9 H 0.7913 0.3125 0.4260 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8545(7) 0.3670(3) 0.3470(3) 0.0217(11) Uani 1 1 d . . . . .
C11 C 0.7247(6) 0.4110(3) 0.3327(3) 0.0223(11) Uani 1 1 d . . . . .
C12 C 0.6013(7) 0.4138(3) 0.3736(3) 0.0258(12) Uani 1 1 d . . . . .
H12 H 0.5978 0.3863 0.4123 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4832(7) 0.4573(3) 0.3571(3) 0.0321(13) Uani 1 1 d . . . . .
H13 H 0.3996 0.4605 0.3851 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4896(7) 0.4955(3) 0.2996(3) 0.0278(12) Uani 1 1 d . . . . .
H14 H 0.4082 0.5244 0.2865 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6159(7) 0.4914(3) 0.2611(3) 0.0265(12) Uani 1 1 d . . . . .
H15 H 0.6205 0.5188 0.2224 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8363(7) 0.5083(3) 0.0910(3) 0.0236(11) Uani 1 1 d . . . . .
H16 H 0.7959 0.4694 0.0741 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8207(6) 0.5588(3) 0.0464(3) 0.0246(11) Uani 1 1 d . . . . .
H17 H 0.7690 0.5548 -0.0002 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8802(7) 0.6147(3) 0.0700(3) 0.0242(12) Uani 1 1 d . . . . .
C19 C 0.9540(7) 0.6200(3) 0.1381(3) 0.0232(11) Uani 1 1 d . . . . .
H19 H 0.9972 0.6584 0.1550 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9637(6) 0.5678(3) 0.1811(3) 0.0215(11) Uani 1 1 d . . . . .
C21 C 1.0350(6) 0.5683(3) 0.2548(3) 0.0203(11) Uani 1 1 d . . . . .
C22 C 1.0978(6) 0.6207(3) 0.2889(3) 0.0243(11) Uani 1 1 d . . . . .
H22 H 1.0975 0.6590 0.2644 0.029 Uiso 1 1 calc R U . . .
C23 C 1.1612(6) 0.6169(3) 0.3588(3) 0.0235(11) Uani 1 1 d . . . . .
C24 C 1.1576(7) 0.5607(3) 0.3936(3) 0.0258(12) Uani 1 1 d . . . . .
H24 H 1.1992 0.5572 0.4417 0.031 Uiso 1 1 calc R U . . .
C25 C 1.0936(6) 0.5104(3) 0.3577(3) 0.0217(11) Uani 1 1 d . . . . .
H25 H 1.0912 0.4721 0.3821 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8672(7) 0.6700(3) 0.0215(3) 0.0278(12) Uani 1 1 d . . . . .
C27 C 1.2232(7) 0.6752(3) 0.3960(3) 0.0290(12) Uani 1 1 d . . . . .
C28 C 0.7975(8) 0.3343(3) 0.1262(3) 0.0325(14) Uani 1 1 d . . . . .
C29 C 0.7453(10) 0.2842(3) 0.0783(4) 0.0463(19) Uani 1 1 d . . . . .
H29A H 0.7227 0.3005 0.0303 0.069 Uiso 1 1 calc R U . . .
H29B H 0.6507 0.2656 0.0929 0.069 Uiso 1 1 calc R U . . .
H29C H 0.8272 0.2527 0.0796 0.069 Uiso 1 1 calc R U . . .
N1 N 1.1529(5) 0.4062(2) 0.2128(3) 0.0217(9) Uani 1 1 d . . . . .
N2 N 0.9669(6) 0.3760(2) 0.3046(3) 0.0228(10) Uani 1 1 d . . . . .
N3 N 0.7312(5) 0.4505(2) 0.2764(2) 0.0209(9) Uani 1 1 d . . . . .
N4 N 0.9067(5) 0.5122(2) 0.1574(3) 0.0222(9) Uani 1 1 d . . . . .
N5 N 1.0330(5) 0.5127(2) 0.2886(2) 0.0192(9) Uani 1 1 d . . . . .
N6 N 0.8398(5) 0.3741(2) 0.1631(3) 0.0243(10) Uani 1 1 d . . . . .
F1 F 0.9303(5) 0.65877(18) -0.0380(2) 0.0413(10) Uani 1 1 d . . . . .
F2 F 0.7193(5) 0.6858(2) 0.0017(2) 0.0468(11) Uani 1 1 d . . . . .
F3 F 0.9384(6) 0.72033(17) 0.0506(2) 0.0452(11) Uani 1 1 d . . . . .
F4 F 1.1080(5) 0.7150(2) 0.4038(3) 0.0575(14) Uani 1 1 d . . . . .
F5 F 1.3203(6) 0.7055(2) 0.3581(2) 0.0474(11) Uani 1 1 d . . . . .
F6 F 1.2991(5) 0.66467(19) 0.4587(2) 0.0401(9) Uani 1 1 d . . . . .
P1 P 0.7596(8) 0.0910(3) 0.0389(4) 0.0302(11) Uani 0.698(15) 1 d D U P A 1
F7 F 0.8274(12) 0.0297(5) 0.0065(6) 0.056(3) Uani 0.698(15) 1 d D U P A 1
F8 F 0.6901(13) 0.1497(4) 0.0724(7) 0.075(3) Uani 0.698(15) 1 d D U P A 1
F9 F 0.7080(12) 0.0494(5) 0.1000(5) 0.049(2) Uani 0.698(15) 1 d D U P A 1
F10 F 0.9257(9) 0.1017(4) 0.0840(4) 0.051(2) Uani 0.698(15) 1 d D U P A 1
F11 F 0.5960(11) 0.0808(5) -0.0077(5) 0.053(2) Uani 0.698(15) 1 d D U P A 1
F12 F 0.8168(12) 0.1324(6) -0.0224(7) 0.081(3) Uani 0.698(15) 1 d D U P A 1
P1' P 0.743(2) 0.0935(9) 0.0343(9) 0.039(3) Uani 0.302(15) 1 d D U P A 2
F7' F 0.863(3) 0.0392(12) 0.0250(13) 0.063(5) Uani 0.302(15) 1 d D U P A 2
F8' F 0.630(2) 0.1497(8) 0.0450(9) 0.045(4) Uani 0.302(15) 1 d D U P A 2
F9' F 0.722(3) 0.0708(11) 0.1112(10) 0.051(5) Uani 0.302(15) 1 d D U P A 2
F10' F 0.886(2) 0.1337(11) 0.0660(11) 0.065(4) Uani 0.302(15) 1 d D U P A 2
F11' F 0.591(2) 0.0550(10) 0.0039(11) 0.049(4) Uani 0.302(15) 1 d D U P A 2
F12' F 0.761(2) 0.1152(8) -0.0447(7) 0.041(4) Uani 0.302(15) 1 d D U P A 2
P2 P 0.12728(18) 0.08961(7) 0.41420(8) 0.0253(3) Uani 1 1 d . . . . .
F13 F 0.2179(5) 0.15499(16) 0.4165(2) 0.0373(9) Uani 1 1 d . . . . .
F14 F 0.0955(5) 0.09889(19) 0.4946(2) 0.0403(9) Uani 1 1 d . . . . .
F15 F 0.0390(4) 0.02440(18) 0.4113(2) 0.0405(9) Uani 1 1 d . . . . .
F16 F 0.1614(4) 0.08035(19) 0.33386(19) 0.0364(9) Uani 1 1 d . . . . .
F17 F -0.0323(5) 0.1236(2) 0.3879(2) 0.0437(10) Uani 1 1 d . . . . .
F18 F 0.2889(4) 0.05536(17) 0.4406(2) 0.0347(8) Uani 1 1 d . . . . .
C1S C 0.8973(12) 0.1761(6) 0.2301(5) 0.073(3) Uani 1 1 d . . . . .
H1S1 H 0.9612 0.1618 0.2730 0.109 Uiso 1 1 calc R U . . .
H1S2 H 0.9593 0.2036 0.2036 0.109 Uiso 1 1 calc R U . . .
H1S3 H 0.8621 0.1403 0.2009 0.109 Uiso 1 1 calc R U . . .
C2S C 0.7629(9) 0.2095(3) 0.2494(4) 0.0410(16) Uani 1 1 d . . . . .
N1S N 0.6576(8) 0.2354(3) 0.2644(4) 0.0477(16) 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 N2 1.983(5) . ?
Ru1 N5 2.033(5) . ?
Ru1 N6 2.036(5) . ?
Ru1 N3 2.074(4) . ?
Ru1 N4 2.076(5) . ?
Ru1 N1 2.084(5) . ?
C1 N1 1.343(7) . ?
C1 C2 1.392(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(7) . ?
C5 C6 1.477(8) . ?
C6 N2 1.356(7) . ?
C6 C7 1.382(8) . ?
C7 C8 1.379(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 N2 1.352(7) . ?
C10 C11 1.470(8) . ?
C11 N3 1.378(7) . ?
C11 C12 1.396(7) . ?
C12 C13 1.394(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 N3 1.337(7) . ?
C15 H15 0.9500 . ?
C16 N4 1.343(7) . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(8) . ?
C18 C26 1.508(8) . ?
C19 C20 1.391(8) . ?
C19 H19 0.9500 . ?
C20 N4 1.354(7) . ?
C20 C21 1.468(7) . ?
C21 N5 1.364(7) . ?
C21 C22 1.382(8) . ?
C22 C23 1.384(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(8) . ?
C23 C27 1.510(8) . ?
C24 C25 1.364(8) . ?
C24 H24 0.9500 . ?
C25 N5 1.361(7) . ?
C25 H25 0.9500 . ?
C26 F2 1.333(7) . ?
C26 F3 1.336(7) . ?
C26 F1 1.340(7) . ?
C27 F6 1.314(7) . ?
C27 F4 1.336(7) . ?
C27 F5 1.344(7) . ?
C28 N6 1.142(8) . ?
C28 C29 1.453(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
P1 F8 1.570(8) . ?
P1 F9 1.578(8) . ?
P1 F11 1.593(9) . ?
P1 F12 1.598(9) . ?
P1 F10 1.599(8) . ?
P1 F7 1.603(8) . ?
P1' F10' 1.573(17) . ?
P1' F9' 1.579(17) . ?
P1' F8' 1.583(17) . ?
P1' F7' 1.590(17) . ?
P1' F11' 1.598(17) . ?
P1' F12' 1.606(17) . ?
P2 F17 1.589(4) . ?
P2 F15 1.598(4) . ?
P2 F14 1.604(4) . ?
P2 F18 1.606(4) . ?
P2 F16 1.609(4) . ?
P2 F13 1.611(4) . ?
C1S C2S 1.451(11) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.134(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
N2 Ru1 N5 97.83(19) . . ?
N2 Ru1 N6 87.97(19) . . ?
N5 Ru1 N6 173.97(18) . . ?
N2 Ru1 N3 79.66(19) . . ?
N5 Ru1 N3 90.47(17) . . ?
N6 Ru1 N3 92.19(18) . . ?
N2 Ru1 N4 176.63(19) . . ?
N5 Ru1 N4 78.84(18) . . ?
N6 Ru1 N4 95.38(19) . . ?
N3 Ru1 N4 99.73(18) . . ?
N2 Ru1 N1 79.38(19) . . ?
N5 Ru1 N1 92.22(17) . . ?
N6 Ru1 N1 87.22(19) . . ?
N3 Ru1 N1 159.04(18) . . ?
N4 Ru1 N1 101.18(18) . . ?
N1 C1 C2 121.7(6) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 116.3(5) . . ?
C4 C5 C6 122.5(5) . . ?
N2 C6 C7 119.3(5) . . ?
N2 C6 C5 112.4(5) . . ?
C7 C6 C5 128.3(5) . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 119.7(5) . . ?
N2 C10 C11 112.5(5) . . ?
C9 C10 C11 127.8(5) . . ?
N3 C11 C12 121.0(5) . . ?
N3 C11 C10 116.2(5) . . ?
C12 C11 C10 122.7(5) . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.5(6) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 122.2(5) . . ?
N4 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 C26 119.9(5) . . ?
C19 C18 C26 120.2(5) . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 121.8(5) . . ?
N4 C20 C21 114.9(5) . . ?
C19 C20 C21 123.3(5) . . ?
N5 C21 C22 121.6(5) . . ?
N5 C21 C20 114.8(5) . . ?
C22 C21 C20 123.6(5) . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 C27 118.8(5) . . ?
C24 C23 C27 122.1(5) . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N5 C25 C24 122.9(5) . . ?
N5 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
F2 C26 F3 106.7(5) . . ?
F2 C26 F1 106.2(5) . . ?
F3 C26 F1 106.6(5) . . ?
F2 C26 C18 112.1(5) . . ?
F3 C26 C18 113.1(5) . . ?
F1 C26 C18 111.7(5) . . ?
F6 C27 F4 107.9(5) . . ?
F6 C27 F5 107.5(5) . . ?
F4 C27 F5 105.5(6) . . ?
F6 C27 C23 113.2(5) . . ?
F4 C27 C23 111.1(5) . . ?
F5 C27 C23 111.2(5) . . ?
N6 C28 C29 179.0(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C5 119.5(5) . . ?
C1 N1 Ru1 127.5(4) . . ?
C5 N1 Ru1 112.9(4) . . ?
C10 N2 C6 122.2(5) . . ?
C10 N2 Ru1 118.8(4) . . ?
C6 N2 Ru1 118.8(4) . . ?
C15 N3 C11 118.7(5) . . ?
C15 N3 Ru1 128.6(4) . . ?
C11 N3 Ru1 112.6(4) . . ?
C16 N4 C20 118.5(5) . . ?
C16 N4 Ru1 126.3(4) . . ?
C20 N4 Ru1 115.2(4) . . ?
C25 N5 C21 117.7(5) . . ?
C25 N5 Ru1 126.0(4) . . ?
C21 N5 Ru1 116.3(4) . . ?
C28 N6 Ru1 174.4(5) . . ?
F8 P1 F9 90.1(6) . . ?
F8 P1 F11 89.0(6) . . ?
F9 P1 F11 91.4(6) . . ?
F8 P1 F12 90.9(7) . . ?
F9 P1 F12 178.3(7) . . ?
F11 P1 F12 89.9(6) . . ?
F8 P1 F10 91.5(5) . . ?
F9 P1 F10 89.9(5) . . ?
F11 P1 F10 178.6(6) . . ?
F12 P1 F10 88.7(5) . . ?
F8 P1 F7 178.0(7) . . ?
F9 P1 F7 87.9(6) . . ?
F11 P1 F7 90.6(6) . . ?
F12 P1 F7 91.1(7) . . ?
F10 P1 F7 88.9(5) . . ?
F10' P1' F9' 89.2(14) . . ?
F10' P1' F8' 89.8(13) . . ?
F9' P1' F8' 88.7(13) . . ?
F10' P1' F7' 87.4(14) . . ?
F9' P1' F7' 91.3(14) . . ?
F8' P1' F7' 177.2(16) . . ?
F10' P1' F11' 177.2(16) . . ?
F9' P1' F11' 89.9(14) . . ?
F8' P1' F11' 87.5(12) . . ?
F7' P1' F11' 95.3(14) . . ?
F10' P1' F12' 92.3(13) . . ?
F9' P1' F12' 178.5(16) . . ?
F8' P1' F12' 91.7(11) . . ?
F7' P1' F12' 88.4(13) . . ?
F11' P1' F12' 88.7(12) . . ?
F17 P2 F15 90.2(2) . . ?
F17 P2 F14 90.2(2) . . ?
F15 P2 F14 90.4(2) . . ?
F17 P2 F18 179.8(3) . . ?
F15 P2 F18 89.9(2) . . ?
F14 P2 F18 90.0(2) . . ?
F17 P2 F16 90.4(2) . . ?
F15 P2 F16 90.0(2) . . ?
F14 P2 F16 179.3(2) . . ?
F18 P2 F16 89.4(2) . . ?
F17 P2 F13 90.3(2) . . ?
F15 P2 F13 179.3(2) . . ?
F14 P2 F13 90.2(2) . . ?
F18 P2 F13 89.6(2) . . ?
F16 P2 F13 89.5(2) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.8(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
N1 C1 C2 C3 -0.9(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 N1 0.1(9) . . . . ?
C3 C4 C5 C6 179.5(6) . . . . ?
N1 C5 C6 N2 -1.3(7) . . . . ?
C4 C5 C6 N2 179.3(6) . . . . ?
N1 C5 C6 C7 178.4(6) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
N2 C6 C7 C8 0.9(9) . . . . ?
C5 C6 C7 C8 -178.8(6) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C8 C9 C10 N2 0.1(9) . . . . ?
C8 C9 C10 C11 178.6(6) . . . . ?
N2 C10 C11 N3 4.7(7) . . . . ?
C9 C10 C11 N3 -173.9(6) . . . . ?
N2 C10 C11 C12 -174.9(5) . . . . ?
C9 C10 C11 C12 6.6(10) . . . . ?
N3 C11 C12 C13 -0.1(9) . . . . ?
C10 C11 C12 C13 179.4(6) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C12 C13 C14 C15 -2.4(10) . . . . ?
C13 C14 C15 N3 1.7(10) . . . . ?
N4 C16 C17 C18 0.8(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C16 C17 C18 C26 178.7(5) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C26 C18 C19 C20 -179.9(5) . . . . ?
C18 C19 C20 N4 1.8(8) . . . . ?
C18 C19 C20 C21 -178.1(5) . . . . ?
N4 C20 C21 N5 -0.1(7) . . . . ?
C19 C20 C21 N5 179.8(5) . . . . ?
N4 C20 C21 C22 -179.2(5) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
N5 C21 C22 C23 0.3(8) . . . . ?
C20 C21 C22 C23 179.3(5) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C21 C22 C23 C27 -177.4(5) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C27 C23 C24 C25 177.0(5) . . . . ?
C23 C24 C25 N5 0.3(8) . . . . ?
C17 C18 C26 F2 62.9(7) . . . . ?
C19 C18 C26 F2 -117.9(6) . . . . ?
C17 C18 C26 F3 -176.4(5) . . . . ?
C19 C18 C26 F3 2.7(8) . . . . ?
C17 C18 C26 F1 -56.1(7) . . . . ?
C19 C18 C26 F1 123.0(6) . . . . ?
C22 C23 C27 F6 -171.3(5) . . . . ?
C24 C23 C27 F6 12.5(8) . . . . ?
C22 C23 C27 F4 67.1(7) . . . . ?
C24 C23 C27 F4 -109.1(7) . . . . ?
C22 C23 C27 F5 -50.2(7) . . . . ?
C24 C23 C27 F5 133.6(6) . . . . ?
C2 C1 N1 C5 1.1(9) . . . . ?
C2 C1 N1 Ru1 -177.4(4) . . . . ?
C4 C5 N1 C1 -0.7(8) . . . . ?
C6 C5 N1 C1 179.9(5) . . . . ?
C4 C5 N1 Ru1 178.0(5) . . . . ?
C6 C5 N1 Ru1 -1.4(6) . . . . ?
C9 C10 N2 C6 -0.2(9) . . . . ?
C11 C10 N2 C6 -178.9(5) . . . . ?
C9 C10 N2 Ru1 175.7(4) . . . . ?
C11 C10 N2 Ru1 -3.0(6) . . . . ?
C7 C6 N2 C10 -0.3(9) . . . . ?
C5 C6 N2 C10 179.4(5) . . . . ?
C7 C6 N2 Ru1 -176.2(4) . . . . ?
C5 C6 N2 Ru1 3.6(6) . . . . ?
C14 C15 N3 C11 -0.3(9) . . . . ?
C14 C15 N3 Ru1 -175.5(4) . . . . ?
C12 C11 N3 C15 -0.5(8) . . . . ?
C10 C11 N3 C15 179.9(5) . . . . ?
C12 C11 N3 Ru1 175.5(4) . . . . ?
C10 C11 N3 Ru1 -4.1(6) . . . . ?
C17 C16 N4 C20 0.1(8) . . . . ?
C17 C16 N4 Ru1 179.0(4) . . . . ?
C19 C20 N4 C16 -1.5(8) . . . . ?
C21 C20 N4 C16 178.4(5) . . . . ?
C19 C20 N4 Ru1 179.5(4) . . . . ?
C21 C20 N4 Ru1 -0.6(6) . . . . ?
C24 C25 N5 C21 -1.1(7) . . . . ?
C24 C25 N5 Ru1 179.9(4) . . . . ?
C22 C21 N5 C25 0.8(7) . . . . ?
C20 C21 N5 C25 -178.3(4) . . . . ?
C22 C21 N5 Ru1 179.9(4) . . . . ?
C20 C21 N5 Ru1 0.8(6) . . . . ?

_refine_diff_density_max         1.349
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_xs1075a
_database_code_depnum_ccdc_archive 'CCDC 1544944'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 F6 N5 O Ru S, 2(F6 P)'
_chemical_formula_sum            'C30 H24 F18 N5 O P2 Ru S'
_chemical_formula_weight         1007.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

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

_cell_length_a                   34.6961(6)
_cell_length_b                   34.6961(6)
_cell_length_c                   16.7145(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17425.5(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12005
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      71.96

_exptl_crystal_description       'small irregular block'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             8982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    5.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            35681
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         71.886
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7552
_reflns_number_gt                6301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+57.7829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     715
_refine_ls_number_restraints     812
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49966(2) 0.05112(2) 0.20032(2) 0.04095(11) Uani 1 1 d D . . . .
C28 C 0.5143(3) 0.1119(3) 0.0238(4) 0.0748(18) Uani 0.703(3) 1 d D U P A 1
H28A H 0.5438 0.1146 0.0202 0.112 Uiso 0.703(3) 1 calc R U P A 1
H28B H 0.5036 0.1128 -0.0301 0.112 Uiso 0.703(3) 1 calc R U P A 1
H28C H 0.5163 0.1366 0.0556 0.112 Uiso 0.703(3) 1 calc R U P A 1
S1 S 0.4754(3) 0.0590(2) 0.0717(2) 0.0514(7) Uani 0.703(3) 1 d D U P A 1
C29 C 0.4250(3) 0.0614(3) 0.0715(6) 0.0621(17) Uani 0.703(3) 1 d D U P A 1
H29A H 0.4068 0.0446 0.0248 0.075 Uiso 0.703(3) 1 calc R U P A 1
H29B H 0.4079 0.0466 0.1204 0.075 Uiso 0.703(3) 1 calc R U P A 1
C30 C 0.4326(3) 0.1082(3) 0.0683(5) 0.085(2) Uani 0.703(3) 1 d D U P A 1
H30A H 0.4508 0.1238 0.0208 0.102 Uiso 0.703(3) 1 calc R U P A 1
H30B H 0.4037 0.1072 0.0637 0.102 Uiso 0.703(3) 1 calc R U P A 1
O1 O 0.4553(3) 0.1318(3) 0.1400(4) 0.1051(19) Uani 0.703(3) 1 d D U P A 1
C28' C 0.4151(8) 0.0449(9) 0.0854(17) 0.053(5) Uani 0.195(3) 1 d D U P A 2
H28D H 0.3981 0.0139 0.0676 0.080 Uiso 0.195(3) 1 calc R U P A 2
H28E H 0.4077 0.0470 0.1413 0.080 Uiso 0.195(3) 1 calc R U P A 2
H28F H 0.4076 0.0634 0.0519 0.080 Uiso 0.195(3) 1 calc R U P A 2
S1' S 0.4745(10) 0.0645(8) 0.0771(9) 0.0514(7) Uani 0.195(3) 1 d D U P A 2
C29' C 0.4917(11) 0.1206(8) 0.1147(14) 0.086(4) Uani 0.195(3) 1 d D U P A 2
H29C H 0.4696 0.1200 0.1527 0.103 Uiso 0.195(3) 1 calc R U P A 2
H29D H 0.5210 0.1337 0.1417 0.103 Uiso 0.195(3) 1 calc R U P A 2
C30' C 0.4943(10) 0.1456(10) 0.0420(15) 0.083(4) Uani 0.195(3) 1 d D U P A 2
H30C H 0.4655 0.1310 0.0134 0.099 Uiso 0.195(3) 1 calc R U P A 2
H30D H 0.5019 0.1764 0.0558 0.099 Uiso 0.195(3) 1 calc R U P A 2
O1' O 0.5290(7) 0.1460(7) -0.0076(10) 0.0748(18) Uani 0.195(3) 1 d D U P A 2
C28C C 0.5096(17) 0.0679(18) 0.006(3) 0.081(8) Uani 0.102(3) 1 d D U P A 3
H28G H 0.5081 0.0390 0.0118 0.121 Uiso 0.102(3) 1 calc R U P A 3
H28H H 0.4981 0.0697 -0.0461 0.121 Uiso 0.102(3) 1 calc R U P A 3
H28I H 0.5406 0.0918 0.0116 0.121 Uiso 0.102(3) 1 calc R U P A 3
S1C S 0.4758(6) 0.0736(5) 0.0855(7) 0.0514(7) Uani 0.102(3) 1 d D U P A 3
C29C C 0.4886(19) 0.1291(10) 0.052(2) 0.079(4) Uani 0.102(3) 1 d D U P A 3
H29E H 0.5051 0.1363 0.0006 0.094 Uiso 0.102(3) 1 calc R U P A 3
H29F H 0.4607 0.1297 0.0432 0.094 Uiso 0.102(3) 1 calc R U P A 3
C30C C 0.5154(15) 0.1615(12) 0.112(2) 0.080(5) Uani 0.102(3) 1 d D U P A 3
H30E H 0.5380 0.1541 0.1309 0.096 Uiso 0.102(3) 1 calc R U P A 3
H30F H 0.5316 0.1909 0.0855 0.096 Uiso 0.102(3) 1 calc R U P A 3
O1C O 0.4935(19) 0.1661(17) 0.181(2) 0.1051(19) Uani 0.102(3) 1 d D U P A 3
C1 C 0.41035(15) 0.02818(17) 0.2809(2) 0.0520(10) Uani 1 1 d . . . . .
H1 H 0.3986 -0.0008 0.2590 0.062 Uiso 1 1 calc R U . . .
C2 C 0.38299(17) 0.0375(2) 0.3282(3) 0.0612(12) Uani 1 1 d . . . . .
H2 H 0.3529 0.0154 0.3380 0.073 Uiso 1 1 calc R U . . .
C3 C 0.40073(18) 0.0803(2) 0.3613(3) 0.0652(13) Uani 1 1 d . . . . .
H3 H 0.3831 0.0873 0.3951 0.078 Uiso 1 1 calc R U . . .
C4 C 0.44361(18) 0.11153(19) 0.3441(3) 0.0597(11) Uani 1 1 d . . . . .
H4 H 0.4560 0.1407 0.3655 0.072 Uiso 1 1 calc R U . . .
C5 C 0.46914(15) 0.10066(16) 0.2954(2) 0.0506(10) Uani 1 1 d . . . . .
C6 C 0.51504(16) 0.13285(16) 0.2724(2) 0.0518(10) Uani 1 1 d . . . . .
C7 C 0.5401(2) 0.17792(18) 0.2934(3) 0.0661(13) Uani 1 1 d . . . . .
H7 H 0.5275 0.1910 0.3266 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5829(2) 0.20319(18) 0.2658(3) 0.0705(14) Uani 1 1 d . . . . .
H8 H 0.5997 0.2339 0.2791 0.085 Uiso 1 1 calc R U . . .
C9 C 0.60152(18) 0.18407(17) 0.2186(3) 0.0659(12) Uani 1 1 d . . . . .
H9 H 0.6312 0.2013 0.1999 0.079 Uiso 1 1 calc R U . . .
C10 C 0.57632(15) 0.13943(15) 0.1990(3) 0.0525(10) Uani 1 1 d . . . . .
C11 C 0.59056(15) 0.11278(16) 0.1522(2) 0.0518(10) Uani 1 1 d . . . . .
C12 C 0.63208(17) 0.1306(2) 0.1161(3) 0.0658(13) Uani 1 1 d . . . . .
H12 H 0.6530 0.1614 0.1208 0.079 Uiso 1 1 calc R U . . .
C13 C 0.64278(18) 0.1033(2) 0.0735(3) 0.0705(15) Uani 1 1 d . . . . .
H13 H 0.6708 0.1152 0.0474 0.085 Uiso 1 1 calc R U . . .
C14 C 0.61238(19) 0.0585(2) 0.0692(3) 0.0672(14) Uani 1 1 d . . . . .
H14 H 0.6195 0.0389 0.0418 0.081 Uiso 1 1 calc R U . . .
C15 C 0.57101(16) 0.04231(18) 0.1057(2) 0.0541(10) Uani 1 1 d . . . . .
H15 H 0.5500 0.0114 0.1021 0.065 Uiso 1 1 calc R U . . .
C16 C 0.44139(15) -0.04260(16) 0.1263(3) 0.0546(10) Uani 1 1 d . . . . .
H16 H 0.4374 -0.0275 0.0825 0.066 Uiso 1 1 calc R U . . .
C17 C 0.42048(17) -0.08799(18) 0.1236(3) 0.0615(11) Uani 1 1 d . . . . .
H17 H 0.4024 -0.1038 0.0792 0.074 Uiso 1 1 calc R U . . .
C18 C 0.42603(18) -0.11032(17) 0.1863(3) 0.0610(11) Uani 1 1 d D . . . .
C19 C 0.45289(16) -0.08620(16) 0.2496(3) 0.0559(10) Uani 1 1 d . . . . .
H19 H 0.4574 -0.1010 0.2934 0.067 Uiso 1 1 calc R U . . .
C20 C 0.47303(13) -0.04067(15) 0.2485(2) 0.0462(8) Uani 1 1 d . . . . .
C21 C 0.50334(13) -0.01200(14) 0.3119(2) 0.0428(8) Uani 1 1 d . . . . .
C22 C 0.51648(14) -0.02826(16) 0.3761(2) 0.0490(9) Uani 1 1 d . . . . .
H22 H 0.5052 -0.0593 0.3821 0.059 Uiso 1 1 calc R U . . .
C23 C 0.54622(14) 0.00159(16) 0.4311(2) 0.0499(10) Uani 1 1 d . . . . .
C24 C 0.56139(14) 0.04658(16) 0.4226(2) 0.0507(9) Uani 1 1 d . . . . .
H24 H 0.5814 0.0675 0.4603 0.061 Uiso 1 1 calc R U . . .
C25 C 0.54670(14) 0.06023(15) 0.3578(2) 0.0478(9) Uani 1 1 d . . . . .
H25 H 0.5567 0.0911 0.3521 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4044(4) -0.1600(4) 0.1863(6) 0.0983(19) Uani 0.472(13) 1 d D U P B 1
F1 F 0.4011(6) -0.1751(4) 0.1134(6) 0.138(4) Uani 0.472(13) 1 d D U P B 1
F2 F 0.3640(3) -0.1778(4) 0.2153(11) 0.135(4) Uani 0.472(13) 1 d D U P B 1
F3 F 0.4245(4) -0.1765(4) 0.2289(8) 0.104(3) Uani 0.472(13) 1 d D U P B 1
C26' C 0.4006(3) -0.1601(4) 0.1881(5) 0.0983(19) Uani 0.528(13) 1 d D U P B 2
F1' F 0.3708(4) -0.1803(3) 0.1318(7) 0.108(3) Uani 0.528(13) 1 d D U P B 2
F2' F 0.3794(5) -0.1773(4) 0.2556(6) 0.148(5) Uani 0.528(13) 1 d D U P B 2
F3' F 0.4289(4) -0.1747(4) 0.1802(10) 0.135(4) Uani 0.528(13) 1 d D U P B 2
C27 C 0.56344(17) -0.0138(2) 0.4988(3) 0.0622(11) Uani 0.414(13) 1 d D U P C 1
F4 F 0.5495(4) -0.0117(5) 0.5665(6) 0.069(3) Uani 0.414(13) 1 d D U P C 1
F5 F 0.5572(5) -0.0552(3) 0.4834(7) 0.085(3) Uani 0.414(13) 1 d D U P C 1
F6 F 0.6078(3) 0.0091(5) 0.4975(10) 0.074(3) Uani 0.414(13) 1 d D U P C 1
C27' C 0.56344(17) -0.0138(2) 0.4988(3) 0.0622(11) Uani 0.586(13) 1 d D U P C 2
F4' F 0.5663(5) 0.0085(4) 0.5661(5) 0.092(3) Uani 0.586(13) 1 d D U P C 2
F5' F 0.5351(2) -0.0569(3) 0.5186(5) 0.094(3) Uani 0.586(13) 1 d D U P C 2
F6' F 0.6019(3) -0.0097(4) 0.4869(6) 0.070(2) Uani 0.586(13) 1 d D U P C 2
N1 N 0.45278(11) 0.05873(12) 0.26513(18) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.53365(12) 0.11493(12) 0.22506(19) 0.0454(7) Uani 1 1 d . . . . .
N3 N 0.55990(12) 0.06862(13) 0.14570(19) 0.0472(8) Uani 1 1 d . . . . .
N4 N 0.46733(11) -0.01809(12) 0.18736(19) 0.0460(7) Uani 1 1 d . . . . .
N5 N 0.51914(11) 0.03229(12) 0.30257(18) 0.0422(7) Uani 1 1 d . . . . .
P1 P 0.69102(4) 0.08535(5) 0.84941(7) 0.0583(3) Uani 1 1 d D . . . .
F7 F 0.69349(11) 0.04643(12) 0.8041(2) 0.0861(10) Uani 1 1 d D . . . .
F8 F 0.72996(11) 0.12202(12) 0.79365(19) 0.0800(9) Uani 1 1 d D . . . .
F9 F 0.68801(14) 0.12379(12) 0.8945(2) 0.0874(10) Uani 1 1 d D . . . .
F10 F 0.65184(12) 0.04953(12) 0.9033(2) 0.0824(9) Uani 1 1 d D . . . .
F11 F 0.65513(12) 0.08197(15) 0.78496(19) 0.0922(11) Uani 1 1 d D . . . .
F12 F 0.72841(12) 0.08959(11) 0.9090(2) 0.0832(9) Uani 1 1 d D . . . .
P2 P 0.5764(3) 0.1558(3) 0.5249(4) 0.0767(16) Uani 0.465(9) 1 d D U P D 1
F13 F 0.6215(4) 0.1865(6) 0.5706(8) 0.115(4) Uani 0.465(9) 1 d D U P D 1
F14 F 0.5493(4) 0.1575(4) 0.6005(4) 0.086(2) Uani 0.465(9) 1 d D U P D 1
F15 F 0.5306(3) 0.1235(4) 0.4823(5) 0.090(3) Uani 0.465(9) 1 d D U P D 1
F16 F 0.6036(6) 0.1535(7) 0.4497(9) 0.078(4) Uani 0.465(9) 1 d D U P D 1
F17 F 0.5759(4) 0.1978(4) 0.4868(6) 0.092(2) Uani 0.465(9) 1 d D U P D 1
F18 F 0.5765(4) 0.1135(4) 0.5637(7) 0.093(3) Uani 0.465(9) 1 d D U P D 1
P2' P 0.58248(17) 0.1701(2) 0.5082(3) 0.0713(15) Uani 0.535(9) 1 d D U P D 2
F13' F 0.6308(3) 0.1913(5) 0.5468(5) 0.089(3) Uani 0.535(9) 1 d D U P D 2
F14' F 0.5654(3) 0.1873(4) 0.5804(5) 0.106(3) Uani 0.535(9) 1 d D U P D 2
F15' F 0.5352(2) 0.1496(3) 0.4652(4) 0.0719(19) Uani 0.535(9) 1 d D U P D 2
F16' F 0.5990(5) 0.1524(5) 0.4343(7) 0.064(2) Uani 0.535(9) 1 d D U P D 2
F17' F 0.5993(3) 0.2160(3) 0.4606(5) 0.095(2) Uani 0.535(9) 1 d D U P D 2
F18' F 0.5670(3) 0.1240(4) 0.5531(6) 0.092(3) Uani 0.535(9) 1 d D U P D 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 N2 1.963(4) . ?
Ru1 N5 2.061(3) . ?
Ru1 N3 2.074(3) . ?
Ru1 N1 2.078(3) . ?
Ru1 N4 2.092(4) . ?
Ru1 S1' 2.372(8) . ?
Ru1 S1C 2.372(8) . ?
Ru1 S1 2.374(2) . ?
C28 S1 1.831(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S1 C29 1.792(9) . ?
C29 C30 1.509(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O1 1.443(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C28' S1' 1.83(2) . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
S1' C29' 1.837(19) . ?
C29' C30' 1.47(2) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' O1' 1.456(17) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C28C S1C 1.84(2) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
S1C C29C 1.83(2) . ?
C29C C30C 1.45(2) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C O1C 1.430(17) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C1 N1 1.342(6) . ?
C1 C2 1.392(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.367(6) . ?
C5 C6 1.467(7) . ?
C6 N2 1.354(5) . ?
C6 C7 1.401(7) . ?
C7 C8 1.373(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 N2 1.359(6) . ?
C10 C11 1.472(7) . ?
C11 N3 1.364(6) . ?
C11 C12 1.390(6) . ?
C12 C13 1.376(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(7) . ?
C14 H14 0.9500 . ?
C15 N3 1.334(6) . ?
C15 H15 0.9500 . ?
C16 N4 1.346(5) . ?
C16 C17 1.366(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(7) . ?
C18 C26' 1.496(12) . ?
C18 C26 1.497(13) . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 N4 1.361(5) . ?
C20 C21 1.474(6) . ?
C21 N5 1.358(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(7) . ?
C23 C27' 1.498(5) . ?
C23 C27 1.498(5) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 N5 1.334(5) . ?
C25 H25 0.9500 . ?
C26 F2 1.307(8) . ?
C26 F1 1.310(8) . ?
C26 F3 1.313(8) . ?
C26' F1' 1.313(8) . ?
C26' F2' 1.315(8) . ?
C26' F3' 1.316(8) . ?
C27 F4 1.246(10) . ?
C27 F6 1.333(10) . ?
C27 F5 1.366(9) . ?
C27' F6' 1.286(8) . ?
C27' F4' 1.342(9) . ?
C27' F5' 1.356(8) . ?
P1 F9 1.580(3) . ?
P1 F12 1.583(3) . ?
P1 F10 1.586(3) . ?
P1 F7 1.587(3) . ?
P1 F11 1.606(3) . ?
P1 F8 1.611(3) . ?
P2 F13 1.580(10) . ?
P2 F15 1.584(9) . ?
P2 F14 1.593(9) . ?
P2 F17 1.596(9) . ?
P2 F16 1.598(10) . ?
P2 F18 1.607(9) . ?
P2' F14' 1.587(8) . ?
P2' F13' 1.593(8) . ?
P2' F15' 1.594(6) . ?
P2' F18' 1.599(9) . ?
P2' F17' 1.604(9) . ?
P2' F16' 1.608(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N5 94.34(13) . . ?
N2 Ru1 N3 79.24(14) . . ?
N5 Ru1 N3 90.90(12) . . ?
N2 Ru1 N1 79.27(14) . . ?
N5 Ru1 N1 90.55(11) . . ?
N3 Ru1 N1 158.51(15) . . ?
N2 Ru1 N4 172.46(12) . . ?
N5 Ru1 N4 78.16(13) . . ?
N3 Ru1 N4 100.03(14) . . ?
N1 Ru1 N4 101.25(13) . . ?
N2 Ru1 S1' 92.0(6) . . ?
N5 Ru1 S1' 173.5(5) . . ?
N3 Ru1 S1' 88.6(8) . . ?
N1 Ru1 S1' 92.3(7) . . ?
N4 Ru1 S1' 95.5(6) . . ?
N2 Ru1 S1C 84.9(4) . . ?
N5 Ru1 S1C 177.9(4) . . ?
N3 Ru1 S1C 90.8(5) . . ?
N1 Ru1 S1C 87.4(4) . . ?
N4 Ru1 S1C 102.7(4) . . ?
N2 Ru1 S1 96.23(17) . . ?
N5 Ru1 S1 168.24(15) . . ?
N3 Ru1 S1 86.0(2) . . ?
N1 Ru1 S1 96.47(18) . . ?
N4 Ru1 S1 91.19(17) . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 S1 C28 101.5(4) . . ?
C29 S1 Ru1 114.6(4) . . ?
C28 S1 Ru1 112.7(4) . . ?
C30 C29 S1 113.6(7) . . ?
C30 C29 H29A 108.8 . . ?
S1 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S1 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O1 C30 C29 109.5(8) . . ?
O1 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O1 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
S1' C28' H28D 109.5 . . ?
S1' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
S1' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C28' S1' C29' 94.4(15) . . ?
C28' S1' Ru1 108.6(14) . . ?
C29' S1' Ru1 87.3(10) . . ?
C30' C29' S1' 103.5(16) . . ?
C30' C29' H29C 111.1 . . ?
S1' C29' H29C 111.1 . . ?
C30' C29' H29D 111.1 . . ?
S1' C29' H29D 111.1 . . ?
H29C C29' H29D 109.0 . . ?
O1' C30' C29' 106.4(19) . . ?
O1' C30' H30C 110.5 . . ?
C29' C30' H30C 110.5 . . ?
O1' C30' H30D 110.5 . . ?
C29' C30' H30D 110.5 . . ?
H30C C30' H30D 108.6 . . ?
S1C C28C H28G 109.5 . . ?
S1C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
S1C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C29C S1C C28C 93.4(16) . . ?
C29C S1C Ru1 130.7(14) . . ?
C28C S1C Ru1 101.4(18) . . ?
C30C C29C S1C 109(2) . . ?
C30C C29C H29E 109.8 . . ?
S1C C29C H29E 109.8 . . ?
C30C C29C H29F 109.8 . . ?
S1C C29C H29F 109.8 . . ?
H29E C29C H29F 108.3 . . ?
O1C C30C C29C 118(3) . . ?
O1C C30C H30E 107.7 . . ?
C29C C30C H30E 107.7 . . ?
O1C C30C H30F 107.7 . . ?
C29C C30C H30F 107.7 . . ?
H30E C30C H30F 107.1 . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C7 119.1(5) . . ?
N2 C6 C5 112.9(4) . . ?
C7 C6 C5 128.0(4) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 120.3(5) . . ?
N2 C10 C11 112.4(4) . . ?
C9 C10 C11 127.3(5) . . ?
N3 C11 C12 121.2(5) . . ?
N3 C11 C10 115.4(4) . . ?
C12 C11 C10 123.4(5) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.4(5) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 123.7(4) . . ?
N4 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 C26' 119.9(5) . . ?
C19 C18 C26' 120.9(5) . . ?
C17 C18 C26 121.2(5) . . ?
C19 C18 C26 119.8(5) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N4 C20 C19 122.4(4) . . ?
N4 C20 C21 114.3(4) . . ?
C19 C20 C21 123.2(4) . . ?
N5 C21 C22 121.3(4) . . ?
N5 C21 C20 115.4(3) . . ?
C22 C21 C20 123.3(4) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 C27' 121.1(4) . . ?
C24 C23 C27' 119.1(4) . . ?
C22 C23 C27 121.1(4) . . ?
C24 C23 C27 119.1(4) . . ?
C25 C24 C23 118.1(4) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N5 C25 C24 123.2(4) . . ?
N5 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
F2 C26 F1 107.4(8) . . ?
F2 C26 F3 105.7(8) . . ?
F1 C26 F3 106.7(8) . . ?
F2 C26 C18 110.3(10) . . ?
F1 C26 C18 110.7(9) . . ?
F3 C26 C18 115.6(9) . . ?
F1' C26' F2' 105.1(8) . . ?
F1' C26' F3' 105.1(8) . . ?
F2' C26' F3' 105.5(8) . . ?
F1' C26' C18 117.0(8) . . ?
F2' C26' C18 114.5(9) . . ?
F3' C26' C18 108.7(9) . . ?
F4 C27 F6 110.2(9) . . ?
F4 C27 F5 111.8(8) . . ?
F6 C27 F5 98.8(7) . . ?
F4 C27 C23 115.4(7) . . ?
F6 C27 C23 108.8(7) . . ?
F5 C27 C23 110.6(5) . . ?
F6' C27' F4' 107.1(7) . . ?
F6' C27' F5' 107.5(6) . . ?
F4' C27' F5' 103.6(6) . . ?
F6' C27' C23 114.9(6) . . ?
F4' C27' C23 110.7(6) . . ?
F5' C27' C23 112.3(5) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Ru1 128.4(3) . . ?
C5 N1 Ru1 113.2(3) . . ?
C6 N2 C10 121.4(4) . . ?
C6 N2 Ru1 119.1(3) . . ?
C10 N2 Ru1 119.4(3) . . ?
C15 N3 C11 118.6(4) . . ?
C15 N3 Ru1 127.9(3) . . ?
C11 N3 Ru1 113.6(3) . . ?
C16 N4 C20 116.7(4) . . ?
C16 N4 Ru1 127.5(3) . . ?
C20 N4 Ru1 115.7(3) . . ?
C25 N5 C21 118.7(3) . . ?
C25 N5 Ru1 124.9(3) . . ?
C21 N5 Ru1 116.3(3) . . ?
F9 P1 F12 91.1(2) . . ?
F9 P1 F10 89.9(2) . . ?
F12 P1 F10 93.3(2) . . ?
F9 P1 F7 179.4(2) . . ?
F12 P1 F7 89.4(2) . . ?
F10 P1 F7 89.6(2) . . ?
F9 P1 F11 90.3(2) . . ?
F12 P1 F11 176.8(2) . . ?
F10 P1 F11 89.7(2) . . ?
F7 P1 F11 89.3(2) . . ?
F9 P1 F8 89.6(2) . . ?
F12 P1 F8 88.04(19) . . ?
F10 P1 F8 178.6(2) . . ?
F7 P1 F8 90.9(2) . . ?
F11 P1 F8 89.03(19) . . ?
F13 P2 F15 177.4(8) . . ?
F13 P2 F14 89.7(7) . . ?
F15 P2 F14 89.0(6) . . ?
F13 P2 F17 92.1(8) . . ?
F15 P2 F17 90.1(6) . . ?
F14 P2 F17 90.5(6) . . ?
F13 P2 F16 90.2(8) . . ?
F15 P2 F16 91.1(8) . . ?
F14 P2 F16 179.1(9) . . ?
F17 P2 F16 90.5(8) . . ?
F13 P2 F18 88.1(8) . . ?
F15 P2 F18 89.7(7) . . ?
F14 P2 F18 89.1(6) . . ?
F17 P2 F18 179.5(8) . . ?
F16 P2 F18 90.0(9) . . ?
F14' P2' F13' 91.3(5) . . ?
F14' P2' F15' 91.0(4) . . ?
F13' P2' F15' 177.2(5) . . ?
F14' P2' F18' 91.0(6) . . ?
F13' P2' F18' 91.1(6) . . ?
F15' P2' F18' 90.5(5) . . ?
F14' P2' F17' 91.3(6) . . ?
F13' P2' F17' 88.2(6) . . ?
F15' P2' F17' 90.1(5) . . ?
F18' P2' F17' 177.6(6) . . ?
F14' P2' F16' 179.1(7) . . ?
F13' P2' F16' 89.6(7) . . ?
F15' P2' F16' 88.1(6) . . ?
F18' P2' F16' 89.0(7) . . ?
F17' P2' F16' 88.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 S1 C29 C30 -24.3(8) . . . . ?
Ru1 S1 C29 C30 97.4(7) . . . . ?
S1 C29 C30 O1 -64.2(9) . . . . ?
C28' S1' C29' C30' -89(2) . . . . ?
Ru1 S1' C29' C30' 162(2) . . . . ?
S1' C29' C30' O1' -63(3) . . . . ?
C28C S1C C29C C30C -113(4) . . . . ?
Ru1 S1C C29C C30C -5(4) . . . . ?
S1C C29C C30C O1C -80(4) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 N1 -1.6(6) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
N1 C5 C6 N2 -0.6(5) . . . . ?
C4 C5 C6 N2 179.6(4) . . . . ?
N1 C5 C6 C7 179.2(4) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
N2 C6 C7 C8 0.1(7) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C6 C7 C8 C9 -1.2(8) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 N2 0.7(7) . . . . ?
C8 C9 C10 C11 -177.6(4) . . . . ?
N2 C10 C11 N3 -2.5(5) . . . . ?
C9 C10 C11 N3 176.0(4) . . . . ?
N2 C10 C11 C12 177.2(4) . . . . ?
C9 C10 C11 C12 -4.4(7) . . . . ?
N3 C11 C12 C13 -0.5(7) . . . . ?
C10 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 -1.6(7) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
C13 C14 C15 N3 -0.8(7) . . . . ?
N4 C16 C17 C18 -0.2(8) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C16 C17 C18 C26' 175.0(6) . . . . ?
C16 C17 C18 C26 -179.3(6) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C26' C18 C19 C20 -175.2(6) . . . . ?
C26 C18 C19 C20 179.2(6) . . . . ?
C18 C19 C20 N4 0.5(7) . . . . ?
C18 C19 C20 C21 -178.1(4) . . . . ?
N4 C20 C21 N5 3.5(5) . . . . ?
C19 C20 C21 N5 -177.9(4) . . . . ?
N4 C20 C21 C22 -174.5(3) . . . . ?
C19 C20 C21 C22 4.1(6) . . . . ?
N5 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C22 C23 177.9(3) . . . . ?
C21 C22 C23 C24 1.7(6) . . . . ?
C21 C22 C23 C27' -176.6(4) . . . . ?
C21 C22 C23 C27 -176.6(4) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C27' C23 C24 C25 177.0(4) . . . . ?
C27 C23 C24 C25 177.0(4) . . . . ?
C23 C24 C25 N5 -0.9(6) . . . . ?
C17 C18 C26 F2 -86.5(10) . . . . ?
C19 C18 C26 F2 94.8(11) . . . . ?
C17 C18 C26 F1 32.2(11) . . . . ?
C19 C18 C26 F1 -146.5(10) . . . . ?
C17 C18 C26 F3 153.7(9) . . . . ?
C19 C18 C26 F3 -25.0(12) . . . . ?
C17 C18 C26' F1' -5.7(12) . . . . ?
C19 C18 C26' F1' 170.0(8) . . . . ?
C17 C18 C26' F2' -129.2(10) . . . . ?
C19 C18 C26' F2' 46.4(11) . . . . ?
C17 C18 C26' F3' 113.1(10) . . . . ?
C19 C18 C26' F3' -71.3(10) . . . . ?
C22 C23 C27 F4 -109.6(9) . . . . ?
C24 C23 C27 F4 72.2(10) . . . . ?
C22 C23 C27 F6 126.0(9) . . . . ?
C24 C23 C27 F6 -52.3(9) . . . . ?
C22 C23 C27 F5 18.5(10) . . . . ?
C24 C23 C27 F5 -159.7(9) . . . . ?
C22 C23 C27' F6' 98.0(8) . . . . ?
C24 C23 C27' F6' -80.3(8) . . . . ?
C22 C23 C27' F4' -140.6(8) . . . . ?
C24 C23 C27' F4' 41.2(9) . . . . ?
C22 C23 C27' F5' -25.3(8) . . . . ?
C24 C23 C27' F5' 156.4(7) . . . . ?
C2 C1 N1 C5 -1.5(5) . . . . ?
C2 C1 N1 Ru1 177.3(3) . . . . ?
C4 C5 N1 C1 2.7(5) . . . . ?
C6 C5 N1 C1 -177.1(3) . . . . ?
C4 C5 N1 Ru1 -176.3(3) . . . . ?
C6 C5 N1 Ru1 3.9(4) . . . . ?
C7 C6 N2 C10 1.4(6) . . . . ?
C5 C6 N2 C10 -178.7(3) . . . . ?
C7 C6 N2 Ru1 176.8(3) . . . . ?
C5 C6 N2 Ru1 -3.3(4) . . . . ?
C9 C10 N2 C6 -1.9(6) . . . . ?
C11 C10 N2 C6 176.7(3) . . . . ?
C9 C10 N2 Ru1 -177.2(3) . . . . ?
C11 C10 N2 Ru1 1.4(4) . . . . ?
C14 C15 N3 C11 -1.3(6) . . . . ?
C14 C15 N3 Ru1 177.8(3) . . . . ?
C12 C11 N3 C15 2.0(6) . . . . ?
C10 C11 N3 C15 -178.4(3) . . . . ?
C12 C11 N3 Ru1 -177.2(3) . . . . ?
C10 C11 N3 Ru1 2.4(4) . . . . ?
C17 C16 N4 C20 1.1(6) . . . . ?
C17 C16 N4 Ru1 -178.2(4) . . . . ?
C19 C20 N4 C16 -1.3(6) . . . . ?
C21 C20 N4 C16 177.4(3) . . . . ?
C19 C20 N4 Ru1 178.1(3) . . . . ?
C21 C20 N4 Ru1 -3.2(4) . . . . ?
C24 C25 N5 C21 2.5(6) . . . . ?
C24 C25 N5 Ru1 -175.3(3) . . . . ?
C22 C21 N5 C25 -2.0(5) . . . . ?
C20 C21 N5 C25 179.9(3) . . . . ?
C22 C21 N5 Ru1 176.0(3) . . . . ?
C20 C21 N5 Ru1 -2.0(4) . . . . ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_xs1074a
_database_code_depnum_ccdc_archive 'CCDC 1544946'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 F6 N6 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C35 H28 F18 N6 O P2 Ru'
_chemical_formula_weight         1053.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.0695(2)
_cell_length_b                   19.9997(2)
_cell_length_c                   12.79332(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.8441(12)
_cell_angle_gamma                90
_cell_volume                     4424.95(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    13541
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      72.01

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            28892
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         71.890
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8673
_reflns_number_gt                7432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+3.8240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8673
_refine_ls_number_parameters     830
_refine_ls_number_restraints     1150
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.18424(2) 0.53042(2) 0.35506(2) 0.02820(10) Uani 1 1 d D . . . .
C1 C 0.2502(2) 0.4873(3) 0.1678(3) 0.0475(9) Uani 1 1 d . . . . .
H1 H 0.2624 0.5330 0.1610 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2692(2) 0.4403(3) 0.0993(3) 0.0571(12) Uani 1 1 d . . . . .
H2 H 0.2939 0.4540 0.0467 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2520(3) 0.3742(3) 0.1087(3) 0.0624(13) Uani 1 1 d . . . . .
H3 H 0.2640 0.3418 0.0618 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2172(2) 0.3551(2) 0.1864(3) 0.0539(10) Uani 1 1 d . . . . .
H4 H 0.2057 0.3093 0.1946 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1990(2) 0.4036(2) 0.2529(3) 0.0419(8) Uani 1 1 d . . . . .
C6 C 0.1618(2) 0.38805(19) 0.3384(3) 0.0397(7) Uani 1 1 d . . . . .
C7 C 0.1364(2) 0.32570(18) 0.3624(3) 0.0467(9) Uani 1 1 d . . . . .
H7 H 0.1427 0.2873 0.3222 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1018(2) 0.3204(2) 0.4454(4) 0.0509(10) Uani 1 1 d . . . . .
H8 H 0.0839 0.2782 0.4622 0.061 Uiso 1 1 calc R U . . .
C9 C 0.0934(2) 0.37668(19) 0.5040(3) 0.0435(8) Uani 1 1 d . . . . .
H9 H 0.0706 0.3732 0.5620 0.052 Uiso 1 1 calc R U . . .
C10 C 0.11869(19) 0.43814(17) 0.4774(3) 0.0346(7) Uani 1 1 d . . . . .
C11 C 0.11571(19) 0.50289(17) 0.5304(3) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.0881(2) 0.5104(2) 0.6206(3) 0.0414(8) Uani 1 1 d . . . . .
H12 H 0.0696 0.4727 0.6508 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0879(3) 0.5729(2) 0.6656(3) 0.0469(9) Uani 1 1 d . . . . .
H13 H 0.0690 0.5788 0.7270 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1153(2) 0.62694(19) 0.6208(3) 0.0435(8) Uani 1 1 d . . . . .
H14 H 0.1150 0.6705 0.6504 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1431(2) 0.61656(17) 0.5323(3) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.1631 0.6537 0.5028 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1951(10) 0.6577(15) 0.225(2) 0.042(2) Uani 0.579(5) 1 d D U P A 1
H16 H 0.1437 0.6474 0.1829 0.050 Uiso 0.579(5) 1 calc R U P A 1
C17 C 0.2302(7) 0.7134(6) 0.1950(10) 0.054(3) Uani 0.579(5) 1 d D U P A 1
H17 H 0.2031 0.7408 0.1356 0.065 Uiso 0.579(5) 1 calc R U P A 1
C18 C 0.3056(6) 0.7280(5) 0.2537(9) 0.067(2) Uani 0.579(5) 1 d D U P A 1
C19 C 0.3423(7) 0.6867(6) 0.3396(9) 0.057(3) Uani 0.579(5) 1 d D U P A 1
H19 H 0.3932 0.6969 0.3832 0.068 Uiso 0.579(5) 1 calc R U P A 1
C20 C 0.3049(15) 0.630(3) 0.363(5) 0.0397(17) Uani 0.579(5) 1 d D U P A 1
C21 C 0.3391(8) 0.5842(10) 0.4537(18) 0.034(2) Uani 0.579(5) 1 d D U P A 1
C22 C 0.4123(8) 0.5926(9) 0.5260(14) 0.037(2) Uani 0.579(5) 1 d D U P A 1
H22 H 0.4425 0.6307 0.5212 0.044 Uiso 0.579(5) 1 calc R U P A 1
C23 C 0.4407(7) 0.5443(11) 0.6055(14) 0.0401(18) Uani 0.579(5) 1 d D U P A 1
C24 C 0.3969(8) 0.4869(7) 0.6065(10) 0.042(2) Uani 0.579(5) 1 d D U P A 1
H24 H 0.4172 0.4515 0.6559 0.050 Uiso 0.579(5) 1 calc R U P A 1
C25 C 0.3237(8) 0.4825(6) 0.5343(9) 0.037(2) Uani 0.579(5) 1 d D U P A 1
H25 H 0.2930 0.4444 0.5368 0.044 Uiso 0.579(5) 1 calc R U P A 1
N4 N 0.22979(16) 0.61730(15) 0.3095(2) 0.0347(6) Uani 0.579(5) 1 d D U P A 1
N5 N 0.29453(16) 0.53070(14) 0.4605(2) 0.0324(6) Uani 0.579(5) 1 d D U P A 1
C26 C 0.3487(5) 0.7811(5) 0.2126(6) 0.0883(19) Uani 0.579(5) 1 d D U P A 1
C27 C 0.5207(6) 0.5512(14) 0.6835(9) 0.052(2) Uani 0.579(5) 1 d D U P A 1
F1 F 0.3831(6) 0.7626(5) 0.1394(8) 0.141(3) Uani 0.579(5) 1 d D U P A 1
F2 F 0.3029(3) 0.8304(3) 0.1675(6) 0.098(2) Uani 0.579(5) 1 d D U P A 1
F3 F 0.4023(4) 0.8087(3) 0.2928(6) 0.111(3) Uani 0.579(5) 1 d D U P A 1
F4 F 0.5460(3) 0.6167(3) 0.6866(6) 0.093(2) Uani 0.579(5) 1 d D U P A 1
F5 F 0.5702(3) 0.5180(4) 0.6528(5) 0.086(2) Uani 0.579(5) 1 d D U P A 1
F6 F 0.5233(4) 0.5383(4) 0.7812(4) 0.088(2) Uani 0.579(5) 1 d D U P A 1
C16' C 0.1938(14) 0.653(2) 0.220(3) 0.042(3) Uani 0.421(5) 1 d D U P A 2
H16' H 0.1401 0.6468 0.1868 0.050 Uiso 0.421(5) 1 calc R U P A 2
C17' C 0.2333(9) 0.6995(8) 0.1759(13) 0.050(3) Uani 0.421(5) 1 d D U P A 2
H17' H 0.2079 0.7229 0.1107 0.060 Uiso 0.421(5) 1 calc R U P A 2
C18' C 0.3102(8) 0.7108(7) 0.2287(12) 0.061(2) Uani 0.421(5) 1 d D U P A 2
C19' C 0.3479(9) 0.6739(7) 0.3197(11) 0.047(2) Uani 0.421(5) 1 d D U P A 2
H19' H 0.4021 0.6781 0.3519 0.057 Uiso 0.421(5) 1 calc R U P A 2
C20' C 0.304(2) 0.630(4) 0.363(6) 0.040(2) Uani 0.421(5) 1 d D U P A 2
C21' C 0.3416(12) 0.5811(14) 0.448(3) 0.036(2) Uani 0.421(5) 1 d D U P A 2
C22' C 0.4166(11) 0.5879(13) 0.517(2) 0.037(3) Uani 0.421(5) 1 d D U P A 2
H22' H 0.4487 0.6234 0.5064 0.045 Uiso 0.421(5) 1 calc R U P A 2
C23' C 0.4437(10) 0.5421(15) 0.600(2) 0.041(2) Uani 0.421(5) 1 d D U P A 2
C24' C 0.3919(11) 0.4954(9) 0.6212(14) 0.039(3) Uani 0.421(5) 1 d D U P A 2
H24' H 0.4067 0.4676 0.6841 0.046 Uiso 0.421(5) 1 calc R U P A 2
C25' C 0.3191(11) 0.4905(8) 0.5487(13) 0.036(3) Uani 0.421(5) 1 d D U P A 2
H25' H 0.2848 0.4576 0.5612 0.043 Uiso 0.421(5) 1 calc R U P A 2
N4' N 0.22979(16) 0.61730(15) 0.3095(2) 0.0347(6) Uani 0.421(5) 1 d D U P A 2
N5' N 0.29453(16) 0.53070(14) 0.4605(2) 0.0324(6) Uani 0.421(5) 1 d D U P A 2
C26' C 0.3528(6) 0.7611(6) 0.1845(7) 0.0883(19) Uani 0.421(5) 1 d D U P A 2
C27' C 0.5240(7) 0.5472(18) 0.6780(11) 0.051(2) Uani 0.421(5) 1 d D U P A 2
F1' F 0.3476(8) 0.8223(6) 0.2200(10) 0.135(4) Uani 0.421(5) 1 d D U P A 2
F2' F 0.3299(5) 0.7660(5) 0.0772(6) 0.103(3) Uani 0.421(5) 1 d D U P A 2
F3' F 0.4282(5) 0.7502(6) 0.2081(9) 0.128(4) Uani 0.421(5) 1 d D U P A 2
F4' F 0.5514(5) 0.4851(4) 0.7209(8) 0.085(3) Uani 0.421(5) 1 d D U P A 2
F5' F 0.5739(4) 0.5652(6) 0.6325(7) 0.079(2) Uani 0.421(5) 1 d D U P A 2
F6' F 0.5264(4) 0.5822(6) 0.7600(8) 0.080(3) Uani 0.421(5) 1 d D U P A 2
C28 C 0.03265(19) 0.50248(17) 0.1758(2) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.0566 0.4612 0.1681 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0411(2) 0.51479(18) 0.1097(3) 0.0359(7) Uani 1 1 d . . . . .
H29 H -0.0670 0.4825 0.0574 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0773(2) 0.57442(19) 0.1198(3) 0.0388(7) Uani 1 1 d . . . . .
H30 H -0.1281 0.5838 0.0747 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0376(2) 0.61989(17) 0.1973(3) 0.0340(7) Uani 1 1 d . . . . .
H31 H -0.0610 0.6611 0.2070 0.041 Uiso 1 1 calc R U . . .
C32 C 0.03594(19) 0.60473(16) 0.2601(2) 0.0304(6) Uani 1 1 d . . . . .
H32 H 0.0628 0.6365 0.3127 0.036 Uiso 1 1 calc R U . . .
N1 N 0.21506(17) 0.46968(16) 0.2432(2) 0.0377(6) Uani 1 1 d . . . . .
N2 N 0.15133(16) 0.44233(14) 0.3951(2) 0.0329(6) Uani 1 1 d . . . . .
N3 N 0.14312(15) 0.55588(14) 0.4859(2) 0.0302(5) Uani 1 1 d . . . . .
N6 N 0.07214(15) 0.54676(14) 0.2509(2) 0.0285(5) Uani 1 1 d . . . . .
P1 P 0.04194(6) 0.79903(4) 0.42023(7) 0.0386(2) Uani 1 1 d D . . . .
F7 F 0.05186(15) 0.77853(13) 0.54419(18) 0.0550(6) Uani 1 1 d D . . . .
F8 F -0.00761(17) 0.73323(13) 0.3814(2) 0.0589(7) Uani 1 1 d D . . . .
F9 F 0.03258(18) 0.81938(19) 0.2979(2) 0.0786(9) Uani 1 1 d D . . . .
F10 F 0.09335(18) 0.86417(13) 0.4631(3) 0.0767(9) Uani 1 1 d D . . . .
F11 F -0.03439(16) 0.83926(15) 0.4179(2) 0.0663(7) Uani 1 1 d D . . . .
F12 F 0.11982(16) 0.75919(13) 0.4247(2) 0.0622(7) Uani 1 1 d D . . . .
P2 P 0.2728(3) 0.3555(3) 0.7863(3) 0.0628(10) Uani 0.669(6) 1 d D U P B 1
F13 F 0.2271(5) 0.3087(3) 0.6818(6) 0.117(3) Uani 0.669(6) 1 d D U P B 1
F14 F 0.3206(5) 0.3866(4) 0.7162(6) 0.111(2) Uani 0.669(6) 1 d D U P B 1
F15 F 0.3210(4) 0.3866(4) 0.8922(4) 0.108(2) Uani 0.669(6) 1 d D U P B 1
F16 F 0.2208(3) 0.3192(3) 0.8493(6) 0.0940(18) Uani 0.669(6) 1 d D U P B 1
F17 F 0.2100(5) 0.4108(3) 0.7543(7) 0.107(2) Uani 0.669(6) 1 d D U P B 1
F18 F 0.3321(5) 0.2939(4) 0.8119(8) 0.105(2) Uani 0.669(6) 1 d D U P B 1
P2' P 0.2697(6) 0.3492(4) 0.7660(8) 0.072(2) Uani 0.331(6) 1 d D U P B 2
F13' F 0.2659(8) 0.3441(7) 0.6369(9) 0.117(4) Uani 0.331(6) 1 d D U P B 2
F14' F 0.3514(6) 0.3849(8) 0.7808(12) 0.113(4) Uani 0.331(6) 1 d D U P B 2
F15' F 0.2651(8) 0.3632(7) 0.8789(8) 0.103(3) Uani 0.331(6) 1 d D U P B 2
F16' F 0.1859(6) 0.3144(6) 0.7371(12) 0.100(3) Uani 0.331(6) 1 d D U P B 2
F17' F 0.2283(9) 0.4146(7) 0.7116(13) 0.117(4) Uani 0.331(6) 1 d D U P B 2
F18' F 0.3065(9) 0.2792(6) 0.7845(15) 0.100(4) Uani 0.331(6) 1 d D U P B 2
C1S C 0.4130(8) 0.2362(7) 0.6296(14) 0.101(4) Uani 0.580(11) 1 d D U P C 1
H1S1 H 0.4646 0.2288 0.6803 0.151 Uiso 0.580(11) 1 calc R U P C 1
H1S2 H 0.3981 0.1975 0.5811 0.151 Uiso 0.580(11) 1 calc R U P C 1
H1S3 H 0.3756 0.2423 0.6710 0.151 Uiso 0.580(11) 1 calc R U P C 1
C2S C 0.4141(6) 0.2962(5) 0.5644(8) 0.085(3) Uani 0.580(11) 1 d D U P C 1
C3S C 0.3387(9) 0.3128(12) 0.4779(17) 0.108(5) Uani 0.580(11) 1 d D U P C 1
H3S1 H 0.3454 0.3536 0.4392 0.163 Uiso 0.580(11) 1 calc R U P C 1
H3S2 H 0.2978 0.3197 0.5129 0.163 Uiso 0.580(11) 1 calc R U P C 1
H3S3 H 0.3244 0.2758 0.4257 0.163 Uiso 0.580(11) 1 calc R U P C 1
O1S O 0.4709(3) 0.3298(4) 0.5786(7) 0.075(2) Uani 0.580(11) 1 d D U P C 1
C1S' C 0.4250(11) 0.2052(10) 0.5827(19) 0.106(6) Uani 0.420(11) 1 d D U P C 2
H1S4 H 0.4122 0.1709 0.5257 0.160 Uiso 0.420(11) 1 calc R U P C 2
H1S5 H 0.3861 0.2049 0.6225 0.160 Uiso 0.420(11) 1 calc R U P C 2
H1S6 H 0.4760 0.1960 0.6335 0.160 Uiso 0.420(11) 1 calc R U P C 2
C2S' C 0.4257(8) 0.2707(7) 0.5327(9) 0.080(3) Uani 0.420(11) 1 d D U P C 2
C3S' C 0.3491(12) 0.3078(14) 0.507(2) 0.089(5) Uani 0.420(11) 1 d D U P C 2
H3S4 H 0.3499 0.3457 0.4592 0.134 Uiso 0.420(11) 1 calc R U P C 2
H3S5 H 0.3411 0.3241 0.5754 0.134 Uiso 0.420(11) 1 calc R U P C 2
H3S6 H 0.3069 0.2774 0.4710 0.134 Uiso 0.420(11) 1 calc R U P C 2
O1S' O 0.4834(6) 0.2911(7) 0.5148(11) 0.095(4) Uani 0.420(11) 1 d D U 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
Ru1 N2 1.974(3) . ?
Ru1 N5' 2.057(3) . ?
Ru1 N5 2.057(3) . ?
Ru1 N1 2.072(3) . ?
Ru1 N4 2.077(3) . ?
Ru1 N4' 2.077(3) . ?
Ru1 N3 2.081(3) . ?
Ru1 N6 2.103(3) . ?
C1 N1 1.347(5) . ?
C1 C2 1.393(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.367(5) . ?
C5 C6 1.473(5) . ?
C6 N2 1.349(5) . ?
C6 C7 1.393(6) . ?
C7 C8 1.384(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.351(5) . ?
C10 C11 1.470(5) . ?
C11 N3 1.362(4) . ?
C11 C12 1.392(5) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 N3 1.351(4) . ?
C15 H15 0.9500 . ?
C16 N4 1.353(9) . ?
C16 C17 1.387(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(10) . ?
C18 C26 1.499(10) . ?
C19 C20 1.392(16) . ?
C19 H19 0.9500 . ?
C20 N4 1.354(9) . ?
C20 C21 1.472(9) . ?
C21 N5 1.357(9) . ?
C21 C22 1.388(9) . ?
C22 C23 1.388(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(11) . ?
C23 C27 1.505(9) . ?
C24 C25 1.379(10) . ?
C24 H24 0.9500 . ?
C25 N5 1.345(9) . ?
C25 H25 0.9500 . ?
C26 F2 1.310(7) . ?
C26 F3 1.311(7) . ?
C26 F1 1.318(7) . ?
C27 F6 1.264(15) . ?
C27 F5 1.265(15) . ?
C27 F4 1.38(3) . ?
C16' N4' 1.347(12) . ?
C16' C17' 1.385(14) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.377(12) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.381(12) . ?
C18' C26' 1.476(12) . ?
C19' C20' 1.39(2) . ?
C19' H19' 0.9500 . ?
C20' N4' 1.350(11) . ?
C20' C21' 1.473(14) . ?
C21' N5' 1.358(12) . ?
C21' C22' 1.391(12) . ?
C22' C23' 1.386(12) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.402(14) . ?
C23' C27' 1.506(11) . ?
C24' C25' 1.375(12) . ?
C24' H24' 0.9500 . ?
C25' N5' 1.352(12) . ?
C25' H25' 0.9500 . ?
C26' F1' 1.317(8) . ?
C26' F2' 1.318(8) . ?
C26' F3' 1.325(8) . ?
C27' F6' 1.251(19) . ?
C27' F5' 1.260(18) . ?
C27' F4' 1.39(3) . ?
C28 N6 1.349(4) . ?
C28 C29 1.378(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 N6 1.353(4) . ?
C32 H32 0.9500 . ?
P1 F9 1.578(3) . ?
P1 F8 1.588(2) . ?
P1 F11 1.589(3) . ?
P1 F7 1.597(2) . ?
P1 F10 1.602(3) . ?
P1 F12 1.604(3) . ?
P2 F15 1.515(6) . ?
P2 F14 1.545(6) . ?
P2 F17 1.551(6) . ?
P2 F16 1.581(6) . ?
P2 F18 1.604(7) . ?
P2 F13 1.645(7) . ?
P2' F15' 1.497(11) . ?
P2' F18' 1.539(12) . ?
P2' F17' 1.565(12) . ?
P2' F14' 1.600(11) . ?
P2' F16' 1.610(11) . ?
P2' F13' 1.635(12) . ?
C1S C2S 1.464(13) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.196(10) . ?
C2S C3S 1.522(13) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C1S' C2S' 1.458(15) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' O1S' 1.201(13) . ?
C2S' C3S' 1.522(17) . ?
C3S' H3S4 0.9800 . ?
C3S' H3S5 0.9800 . ?
C3S' H3S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N5' 98.04(11) . . ?
N2 Ru1 N5 98.04(11) . . ?
N2 Ru1 N1 79.47(12) . . ?
N5' Ru1 N1 92.94(11) . . ?
N5 Ru1 N1 92.94(11) . . ?
N2 Ru1 N4 173.27(12) . . ?
N5 Ru1 N4 78.15(11) . . ?
N1 Ru1 N4 95.09(12) . . ?
N2 Ru1 N4' 173.27(12) . . ?
N5' Ru1 N4' 78.15(11) . . ?
N1 Ru1 N4' 95.09(12) . . ?
N2 Ru1 N3 78.78(11) . . ?
N5' Ru1 N3 88.62(11) . . ?
N5 Ru1 N3 88.62(11) . . ?
N1 Ru1 N3 158.19(12) . . ?
N4 Ru1 N3 106.50(11) . . ?
N4' Ru1 N3 106.50(11) . . ?
N2 Ru1 N6 89.75(11) . . ?
N5' Ru1 N6 170.85(11) . . ?
N5 Ru1 N6 170.85(11) . . ?
N1 Ru1 N6 93.21(11) . . ?
N4 Ru1 N6 94.55(11) . . ?
N4' Ru1 N6 94.55(11) . . ?
N3 Ru1 N6 88.20(10) . . ?
N1 C1 C2 121.9(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 123.1(4) . . ?
N2 C6 C7 119.7(4) . . ?
N2 C6 C5 113.2(3) . . ?
C7 C6 C5 127.0(4) . . ?
C8 C7 C6 119.2(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 119.7(3) . . ?
N2 C10 C11 112.8(3) . . ?
C9 C10 C11 127.5(3) . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 C10 115.2(3) . . ?
C12 C11 C10 123.2(3) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.8(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 123.8(10) . . ?
N4 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C18 C17 C16 118.6(9) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 118.4(8) . . ?
C19 C18 C26 121.6(8) . . ?
C17 C18 C26 119.3(8) . . ?
C18 C19 C20 120.2(9) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N4 C20 C19 121.7(10) . . ?
N4 C20 C21 114.1(7) . . ?
C19 C20 C21 123.7(11) . . ?
N5 C21 C22 121.4(8) . . ?
N5 C21 C20 115.0(10) . . ?
C22 C21 C20 123.6(9) . . ?
C21 C22 C23 118.9(9) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 C27 120.1(11) . . ?
C24 C23 C27 120.5(11) . . ?
C25 C24 C23 118.8(9) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N5 C25 C24 122.0(9) . . ?
N5 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C16 N4 C20 116.9(7) . . ?
C16 N4 Ru1 126.6(7) . . ?
C20 N4 Ru1 116.0(6) . . ?
C25 N5 C21 119.4(7) . . ?
C25 N5 Ru1 124.5(6) . . ?
C21 N5 Ru1 116.1(4) . . ?
F2 C26 F3 104.8(7) . . ?
F2 C26 F1 105.4(7) . . ?
F3 C26 F1 106.3(7) . . ?
F2 C26 C18 111.2(7) . . ?
F3 C26 C18 111.4(7) . . ?
F1 C26 C18 116.8(9) . . ?
F6 C27 F5 111.9(17) . . ?
F6 C27 F4 104.4(12) . . ?
F5 C27 F4 104.4(12) . . ?
F6 C27 C23 112.9(11) . . ?
F5 C27 C23 112.1(13) . . ?
F4 C27 C23 110.6(14) . . ?
N4' C16' C17' 121.6(14) . . ?
N4' C16' H16' 119.2 . . ?
C17' C16' H16' 119.2 . . ?
C18' C17' C16' 118.4(12) . . ?
C18' C17' H17' 120.8 . . ?
C16' C17' H17' 120.8 . . ?
C17' C18' C19' 120.4(10) . . ?
C17' C18' C26' 119.3(10) . . ?
C19' C18' C26' 120.3(10) . . ?
C18' C19' C20' 118.4(11) . . ?
C18' C19' H19' 120.8 . . ?
C20' C19' H19' 120.8 . . ?
N4' C20' C19' 121(2) . . ?
N4' C20' C21' 115.1(13) . . ?
C19' C20' C21' 121(3) . . ?
N5' C21' C22' 121.8(11) . . ?
N5' C21' C20' 114.4(11) . . ?
C22' C21' C20' 123.5(13) . . ?
C23' C22' C21' 119.0(13) . . ?
C23' C22' H22' 120.5 . . ?
C21' C22' H22' 120.5 . . ?
C22' C23' C24' 118.8(11) . . ?
C22' C23' C27' 121.4(14) . . ?
C24' C23' C27' 119.3(14) . . ?
C25' C24' C23' 118.7(13) . . ?
C25' C24' H24' 120.7 . . ?
C23' C24' H24' 120.7 . . ?
N5' C25' C24' 122.7(13) . . ?
N5' C25' H25' 118.7 . . ?
C24' C25' H25' 118.7 . . ?
C16' N4' C20' 119.7(10) . . ?
C16' N4' Ru1 123.5(9) . . ?
C20' N4' Ru1 115.8(8) . . ?
C25' N5' C21' 118.3(9) . . ?
C25' N5' Ru1 124.6(8) . . ?
C21' N5' Ru1 116.5(6) . . ?
F1' C26' F2' 105.0(8) . . ?
F1' C26' F3' 104.2(8) . . ?
F2' C26' F3' 104.0(8) . . ?
F1' C26' C18' 113.8(11) . . ?
F2' C26' C18' 114.0(9) . . ?
F3' C26' C18' 114.6(10) . . ?
F6' C27' F5' 112(2) . . ?
F6' C27' F4' 104.3(15) . . ?
F5' C27' F4' 102.5(15) . . ?
F6' C27' C23' 112.6(18) . . ?
F5' C27' C23' 113.4(14) . . ?
F4' C27' C23' 111.4(19) . . ?
N6 C28 C29 122.5(3) . . ?
N6 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N6 C32 C31 123.3(3) . . ?
N6 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Ru1 128.2(3) . . ?
C5 N1 Ru1 113.4(2) . . ?
C6 N2 C10 122.0(3) . . ?
C6 N2 Ru1 118.6(3) . . ?
C10 N2 Ru1 119.3(2) . . ?
C15 N3 C11 117.9(3) . . ?
C15 N3 Ru1 128.2(2) . . ?
C11 N3 Ru1 113.8(2) . . ?
C28 N6 C32 117.1(3) . . ?
C28 N6 Ru1 124.3(2) . . ?
C32 N6 Ru1 118.6(2) . . ?
F9 P1 F8 90.83(17) . . ?
F9 P1 F11 90.44(18) . . ?
F8 P1 F11 90.35(17) . . ?
F9 P1 F7 179.72(18) . . ?
F8 P1 F7 89.38(14) . . ?
F11 P1 F7 89.76(16) . . ?
F9 P1 F10 90.8(2) . . ?
F8 P1 F10 178.12(18) . . ?
F11 P1 F10 90.50(17) . . ?
F7 P1 F10 88.96(17) . . ?
F9 P1 F12 90.26(17) . . ?
F8 P1 F12 90.51(16) . . ?
F11 P1 F12 178.89(18) . . ?
F7 P1 F12 89.54(15) . . ?
F10 P1 F12 88.63(16) . . ?
F15 P2 F14 94.7(5) . . ?
F15 P2 F17 97.5(5) . . ?
F14 P2 F17 92.8(5) . . ?
F15 P2 F16 90.3(4) . . ?
F14 P2 F16 174.8(6) . . ?
F17 P2 F16 87.9(4) . . ?
F15 P2 F18 87.5(5) . . ?
F14 P2 F18 88.5(5) . . ?
F17 P2 F18 174.7(6) . . ?
F16 P2 F18 90.2(5) . . ?
F15 P2 F13 169.5(5) . . ?
F14 P2 F13 89.4(5) . . ?
F17 P2 F13 91.9(5) . . ?
F16 P2 F13 85.4(5) . . ?
F18 P2 F13 82.9(4) . . ?
F15' P2' F18' 99.4(10) . . ?
F15' P2' F17' 96.9(9) . . ?
F18' P2' F17' 163.3(11) . . ?
F15' P2' F14' 96.3(10) . . ?
F18' P2' F14' 92.6(9) . . ?
F17' P2' F14' 89.2(8) . . ?
F15' P2' F16' 89.4(9) . . ?
F18' P2' F16' 88.7(8) . . ?
F17' P2' F16' 87.8(8) . . ?
F14' P2' F16' 173.8(10) . . ?
F15' P2' F13' 171.0(10) . . ?
F18' P2' F13' 89.4(10) . . ?
F17' P2' F13' 74.2(8) . . ?
F14' P2' F13' 85.2(8) . . ?
F16' P2' F13' 88.8(8) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 121.8(9) . . ?
O1S C2S C3S 122.4(13) . . ?
C1S C2S C3S 115.8(12) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
C2S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
O1S' C2S' C1S' 120.5(14) . . ?
O1S' C2S' C3S' 125.4(15) . . ?
C1S' C2S' C3S' 114.0(14) . . ?
C2S' C3S' H3S4 109.5 . . ?
C2S' C3S' H3S5 109.5 . . ?
H3S4 C3S' H3S5 109.5 . . ?
C2S' C3S' H3S6 109.5 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 N1 -0.3(6) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
N1 C5 C6 N2 -1.4(4) . . . . ?
C4 C5 C6 N2 178.3(3) . . . . ?
N1 C5 C6 C7 177.1(3) . . . . ?
C4 C5 C6 C7 -3.2(6) . . . . ?
N2 C6 C7 C8 -1.0(5) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
N2 C10 C11 N3 2.3(4) . . . . ?
C9 C10 C11 N3 -178.6(3) . . . . ?
N2 C10 C11 C12 -176.8(3) . . . . ?
C9 C10 C11 C12 2.3(6) . . . . ?
N3 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 N3 1.5(6) . . . . ?
N4 C16 C17 C18 1(5) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C16 C17 C18 C26 170(2) . . . . ?
C17 C18 C19 C20 3(5) . . . . ?
C26 C18 C19 C20 -168(4) . . . . ?
C18 C19 C20 N4 -7(9) . . . . ?
C18 C19 C20 C21 -179(5) . . . . ?
N4 C20 C21 N5 9(8) . . . . ?
C19 C20 C21 N5 -178(5) . . . . ?
N4 C20 C21 C22 -173(4) . . . . ?
C19 C20 C21 C22 0(10) . . . . ?
N5 C21 C22 C23 1(3) . . . . ?
C20 C21 C22 C23 -177(5) . . . . ?
C21 C22 C23 C24 4(3) . . . . ?
C21 C22 C23 C27 179(2) . . . . ?
C22 C23 C24 C25 -6(3) . . . . ?
C27 C23 C24 C25 179.6(14) . . . . ?
C23 C24 C25 N5 3(2) . . . . ?
C17 C16 N4 C20 -5(6) . . . . ?
C17 C16 N4 Ru1 -177(2) . . . . ?
C19 C20 N4 C16 7(9) . . . . ?
C21 C20 N4 C16 -180(5) . . . . ?
C19 C20 N4 Ru1 180(5) . . . . ?
C21 C20 N4 Ru1 -7(8) . . . . ?
C24 C25 N5 C21 2(2) . . . . ?
C24 C25 N5 Ru1 -176.9(9) . . . . ?
C22 C21 N5 C25 -4(3) . . . . ?
C20 C21 N5 C25 174(4) . . . . ?
C22 C21 N5 Ru1 175.0(18) . . . . ?
C20 C21 N5 Ru1 -7(5) . . . . ?
C19 C18 C26 F2 -153.1(11) . . . . ?
C17 C18 C26 F2 36.5(14) . . . . ?
C19 C18 C26 F3 -36.7(14) . . . . ?
C17 C18 C26 F3 153.0(11) . . . . ?
C19 C18 C26 F1 85.8(13) . . . . ?
C17 C18 C26 F1 -84.5(13) . . . . ?
C22 C23 C27 F6 136(2) . . . . ?
C24 C23 C27 F6 -49(3) . . . . ?
C22 C23 C27 F5 -97(3) . . . . ?
C24 C23 C27 F5 78(3) . . . . ?
C22 C23 C27 F4 19(2) . . . . ?
C24 C23 C27 F4 -166.0(19) . . . . ?
N4' C16' C17' C18' -3(6) . . . . ?
C16' C17' C18' C19' 4(4) . . . . ?
C16' C17' C18' C26' -178(3) . . . . ?
C17' C18' C19' C20' -7(6) . . . . ?
C26' C18' C19' C20' 176(6) . . . . ?
C18' C19' C20' N4' 9(12) . . . . ?
C18' C19' C20' C21' 170(6) . . . . ?
N4' C20' C21' N5' -1(11) . . . . ?
C19' C20' C21' N5' -162(7) . . . . ?
N4' C20' C21' C22' -176(6) . . . . ?
C19' C20' C21' C22' 23(13) . . . . ?
N5' C21' C22' C23' 0(5) . . . . ?
C20' C21' C22' C23' 174(7) . . . . ?
C21' C22' C23' C24' -8(5) . . . . ?
C21' C22' C23' C27' -179(3) . . . . ?
C22' C23' C24' C25' 9(4) . . . . ?
C27' C23' C24' C25' -179(2) . . . . ?
C23' C24' C25' N5' -3(3) . . . . ?
C17' C16' N4' C20' 6(9) . . . . ?
C17' C16' N4' Ru1 -162(3) . . . . ?
C19' C20' N4' C16' -9(12) . . . . ?
C21' C20' N4' C16' -170(6) . . . . ?
C19' C20' N4' Ru1 160(6) . . . . ?
C21' C20' N4' Ru1 -1(11) . . . . ?
C24' C25' N5' C21' -5(3) . . . . ?
C24' C25' N5' Ru1 -175.6(12) . . . . ?
C22' C21' N5' C25' 7(5) . . . . ?
C20' C21' N5' C25' -168(6) . . . . ?
C22' C21' N5' Ru1 178(3) . . . . ?
C20' C21' N5' Ru1 3(7) . . . . ?
C17' C18' C26' F1' 87.2(16) . . . . ?
C19' C18' C26' F1' -95.0(16) . . . . ?
C17' C18' C26' F2' -33.3(18) . . . . ?
C19' C18' C26' F2' 144.6(13) . . . . ?
C17' C18' C26' F3' -153.0(14) . . . . ?
C19' C18' C26' F3' 24.9(18) . . . . ?
C22' C23' C27' F6' 90(4) . . . . ?
C24' C23' C27' F6' -82(4) . . . . ?
C22' C23' C27' F5' -39(4) . . . . ?
C24' C23' C27' F5' 150(3) . . . . ?
C22' C23' C27' F4' -154(3) . . . . ?
C24' C23' C27' F4' 35(3) . . . . ?
N6 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 N6 -0.5(5) . . . . ?
C2 C1 N1 C5 0.9(5) . . . . ?
C2 C1 N1 Ru1 178.4(3) . . . . ?
C4 C5 N1 C1 -0.7(5) . . . . ?
C6 C5 N1 C1 179.0(3) . . . . ?
C4 C5 N1 Ru1 -178.5(3) . . . . ?
C6 C5 N1 Ru1 1.2(4) . . . . ?
C7 C6 N2 C10 1.9(5) . . . . ?
C5 C6 N2 C10 -179.4(3) . . . . ?
C7 C6 N2 Ru1 -177.6(3) . . . . ?
C5 C6 N2 Ru1 1.0(4) . . . . ?
C9 C10 N2 C6 -1.3(5) . . . . ?
C11 C10 N2 C6 177.8(3) . . . . ?
C9 C10 N2 Ru1 178.2(3) . . . . ?
C11 C10 N2 Ru1 -2.6(4) . . . . ?
C14 C15 N3 C11 -1.3(5) . . . . ?
C14 C15 N3 Ru1 -178.7(3) . . . . ?
C12 C11 N3 C15 0.2(5) . . . . ?
C10 C11 N3 C15 -178.9(3) . . . . ?
C12 C11 N3 Ru1 178.0(3) . . . . ?
C10 C11 N3 Ru1 -1.1(4) . . . . ?
C29 C28 N6 C32 0.5(4) . . . . ?
C29 C28 N6 Ru1 179.4(2) . . . . ?
C31 C32 N6 C28 -0.1(5) . . . . ?
C31 C32 N6 Ru1 -179.0(2) . . . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.086



