# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_pfor_sq
_database_code_depnum_ccdc_archive 'CCDC 1589148'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_pfor_sq             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: Theta min = 3.127 deg. The missing reflections have probably a lower
theta value or they are overflows and so not measured.
;
_vrf_PLAT094_pfor_sq             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.60 Report
RESPONSE: ...
;
_vrf_PLAT220_pfor_sq             
;
PROBLEM: Non-Solvent Resd 1  C   Ueq(max)/Ueq(min) Range         3.6 Ratio 
RESPONSE: All the above alerts are coming from the substituted trpy molecule 
which appears with elongated thermal ellipsoids. Attempts to treat the whole 
ligand as a disordered moiety was not successful leading to a lot of NPD atoms.
;
_vrf_PLAT230_pfor_sq             
;
PROBLEM: Hirshfeld Test Diff for  N6       --C20       ..        6.0 s.u.  
RESPONSE: The atom assignment is correct as proved by other characterization methods
;
_vrf_PLAT234_pfor_sq             
;
PROBLEM: Large Hirshfeld Difference C14      -- C15             0.18 Ang.  
RESPONSE: The atom assignment is correct as proved by other characterization methods.
Alerts PLAT230 and PLAT234 rise from possible disordering (see answer for alerts 
PLAT220 and above)  
;
_vrf_PLAT241_pfor_sq             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C14 Check 
RESPONSE: See reply for PLAT220
;
_vrf_PLAT250_pfor_sq             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.6 Note  
RESPONSE: See reply for PLAT220
;
_vrf_PLAT342_pfor_sq             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0122 Ang.  
RESPONSE: See reply for PLAT220
;
_vrf_PLAT906_pfor_sq             
;
PROBLEM: Large K Value in the Analysis of Variance ......      7.314 Check 
RESPONSE: The K value is large only for weak reflections with small Fc/Fcmax.
;
_vrf_PLAT934_pfor_sq             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: A refflection probably affected by the beamstop.
;
_vrf_PLAT973_pfor_sq             
;
PROBLEM: Check Calcd Positive Resid. Density on       Ru1       1.39 eA-3  
RESPONSE: It is too close to Ru1, it can not an atom.
;
_vrf_PLAT978_pfor_sq             
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: ...
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H42 F24 N12 P4 Ru2'
_chemical_formula_weight         1713.07

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'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   14.9492(14)
_cell_length_b                   33.781(3)
_cell_length_c                   15.9327(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.180(8)
_cell_angle_gamma                90
_cell_volume                     7982.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.3(3)
_cell_measurement_reflns_used    1643
_cell_measurement_theta_min      3.5070
_cell_measurement_theta_max      23.8180

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69864
_exptl_absorpt_correction_T_max  1.00000
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.3(3)
_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_detector_area_resol_mean 10.4223
_diffrn_reflns_number            16417
_diffrn_reflns_av_unetI/netI     0.1530
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.1267
_diffrn_reflns_theta_max         25.0000
_diffrn_reflns_theta_full        25.0000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7024
_reflns_number_gt                3870
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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 0.000000 0.02808(2) 0.250000 0.0245(2) Uani 1 2 d S T P . .
C1 C -0.0208(4) 0.1460(2) 0.3210(4) 0.0281(17) Uani 1 1 d . . . . .
N1 N 0.000000 0.1656(2) 0.250000 0.0240(19) Uani 1 2 d S T P . .
Ru2 Ru 0.000000 0.22402(2) 0.250000 0.0313(3) Uani 1 2 d S T P . .
C2 C -0.0315(4) 0.10520(19) 0.3166(4) 0.0251(16) Uani 1 1 d . . . . .
N2 N 0.000000 0.0865(2) 0.250000 0.028(2) Uani 1 2 d S T P . .
P1 P 0.81309(16) 0.09989(7) 0.95518(15) 0.0477(6) Uani 1 1 d . . . . .
P2 P 0.7005(2) 0.15677(9) 0.5726(2) 0.0864(10) Uani 1 1 d . . . . .
F8 F 0.7677(3) 0.06271(13) 0.9944(3) 0.0655(15) Uani 1 1 d . . . . .
C8 C -0.0694(5) 0.07809(19) 0.3735(4) 0.0258(17) Uani 1 1 d . . . . .
N8 N -0.1329(4) 0.01627(16) 0.2013(3) 0.0251(13) Uani 1 1 d . . . . .
F10 F 0.8575(3) 0.13776(17) 0.9165(4) 0.086(2) Uani 1 1 d . . . . .
C10 C -0.1624(5) 0.0604(2) 0.4805(5) 0.042(2) Uani 1 1 d . . . . .
H10 H -0.201519 0.067354 0.519125 0.050 Uiso 1 1 calc R U . . .
N3 N -0.0388(4) 0.21353(16) 0.3666(4) 0.0326(15) Uani 1 1 d . . . . .
C3 C -0.0306(5) 0.1747(2) 0.3898(5) 0.0324(18) Uani 1 1 d . . . . .
F9 F 0.9068(3) 0.07891(15) 0.9642(5) 0.094(2) Uani 1 1 d . . . . .
C9 C -0.1301(5) 0.0889(2) 0.4279(5) 0.0356(19) Uani 1 1 d . . . . .
H9 H -0.149554 0.115055 0.429601 0.043 Uiso 1 1 calc R U . . .
F12 F 0.8415(5) 0.11716(17) 1.0464(4) 0.102(2) Uani 1 1 d . . . . .
C12 C -0.0817(5) 0.0122(2) 0.4127(4) 0.0315(18) Uani 1 1 d . . . . .
H12 H -0.067722 -0.014334 0.405573 0.038 Uiso 1 1 calc R U . . .
C18 C -0.2887(8) 0.2591(4) 0.0951(8) 0.087(4) Uani 1 1 d . . . . .
H18 H -0.342533 0.266876 0.063767 0.104 Uiso 1 1 calc R U . . .
F5 F 0.8000(4) 0.14457(19) 0.5778(4) 0.095(2) Uani 1 1 d . . . . .
C5 C -0.0336(6) 0.1927(2) 0.5361(5) 0.053(2) Uani 1 1 d . . . . .
H5 H -0.031824 0.185686 0.592788 0.063 Uiso 1 1 calc R U . . .
N5 N 0.000000 0.2834(3) 0.250000 0.049(3) Uani 1 2 d S T P . .
F11 F 0.7208(4) 0.12207(18) 0.9515(6) 0.134(3) Uani 1 1 d . . . . .
C11 C -0.1350(5) 0.0220(2) 0.4737(5) 0.042(2) Uani 1 1 d . . . . .
H11 H -0.152435 0.002673 0.510003 0.050 Uiso 1 1 calc R U . . .
C23 C 0.000000 -0.1122(3) 0.250000 0.037(3) Uani 1 2 d S T P . .
C25 C -0.2427(5) -0.0364(3) 0.1754(5) 0.041(2) Uani 1 1 d . . . . .
H25 H -0.255966 -0.063257 0.172238 0.050 Uiso 1 1 calc R U . . .
C13 C -0.0738(7) 0.3020(3) 0.2133(5) 0.055(3) Uani 1 1 d . . . . .
C22 C -0.0770(5) -0.0911(2) 0.2230(4) 0.0332(19) Uani 1 1 d . . . . .
H22 H -0.129697 -0.104566 0.202976 0.040 Uiso 1 1 calc R U . . .
C21 C -0.0771(5) -0.0506(2) 0.2251(4) 0.0277(17) Uani 1 1 d . . . . .
C20 C -0.1850(6) 0.2100(3) 0.1536(5) 0.051(2) Uani 1 1 d . . . . .
H20 H -0.171950 0.183255 0.161085 0.062 Uiso 1 1 calc R U . . .
C17 C -0.2267(8) 0.2874(3) 0.1320(7) 0.072(3) Uani 1 1 d . . . . .
H17 H -0.239808 0.314234 0.126438 0.086 Uiso 1 1 calc R U . . .
C29 C 0.000000 -0.1564(4) 0.250000 0.049(3) Uani 1 2 d S T P . .
C14 C -0.0761(9) 0.3433(3) 0.2132(6) 0.090(4) Uani 1 1 d . . . . .
H14 H -0.126936 0.357014 0.189236 0.108 Uiso 1 1 calc R U . . .
F7 F 0.7876(4) 0.0821(3) 0.8651(4) 0.154(4) Uani 1 1 d . . . . .
N7 N 0.000000 -0.0310(2) 0.250000 0.0231(19) Uani 1 2 d S T P . .
C7 C -0.0487(6) 0.2408(2) 0.4249(5) 0.046(2) Uani 1 1 d . . . . .
H7 H -0.057896 0.267024 0.408116 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1537(5) -0.0235(2) 0.2002(4) 0.0328(18) Uani 1 1 d . . . . .
F3 F 0.5963(5) 0.1673(2) 0.5715(7) 0.170(4) Uani 1 1 d . . . . .
C16 C -0.1462(7) 0.2751(3) 0.1765(5) 0.050(2) Uani 1 1 d . . . . .
C19 C -0.2680(7) 0.2209(4) 0.1064(6) 0.072(3) Uani 1 1 d . . . . .
H19 H -0.307902 0.201510 0.083431 0.086 Uiso 1 1 calc R U . . .
C15 C 0.000000 0.3632(4) 0.250000 0.086(6) Uani 1 2 d S T P . .
H15 H -0.000002 0.390707 0.249998 0.103 Uiso 1 2 calc R U P . .
C27 C -0.2866(5) 0.0309(3) 0.1577(5) 0.052(2) Uani 1 1 d . . . . .
H27 H -0.330785 0.049939 0.143791 0.063 Uiso 1 1 calc R U . . .
C28 C -0.1976(5) 0.0420(2) 0.1803(5) 0.044(2) Uani 1 1 d . . . . .
H28 H -0.183152 0.068829 0.180592 0.053 Uiso 1 1 calc R U . . .
C32 C 0.000000 -0.2393(5) 0.250000 0.080(5) Uani 1 2 d S T P . .
H32 H -0.000001 -0.266810 0.250001 0.096 Uiso 1 2 calc R U P . .
C26 C -0.3093(6) -0.0090(3) 0.1559(6) 0.056(3) Uani 1 1 d . . . . .
H26 H -0.368791 -0.016909 0.141623 0.068 Uiso 1 1 calc R U . . .
F6 F 0.7213(6) 0.1919(3) 0.6339(6) 0.174(4) Uani 1 1 d . . . . .
N6 N -0.1251(4) 0.23613(19) 0.1874(4) 0.0350(16) Uani 1 1 d . . . . .
C6 C -0.0456(6) 0.2312(2) 0.5113(5) 0.051(3) Uani 1 1 d . . . . .
H6 H -0.051688 0.250908 0.550956 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0825(8) -0.1774(3) 0.2499(6) 0.073(3) Uani 1 1 d . . . . .
H30 H -0.136908 -0.164277 0.251566 0.087 Uiso 1 1 calc R U . . .
F1 F 0.7065(7) 0.1879(3) 0.4997(6) 0.173(4) Uani 1 1 d . . . . .
F2 F 0.6766(6) 0.1229(3) 0.5051(10) 0.240(7) Uani 1 1 d . . . . .
C31 C -0.0780(8) -0.2196(3) 0.2471(7) 0.078(3) Uani 1 1 d . . . . .
H31 H -0.131440 -0.233940 0.243171 0.094 Uiso 1 1 calc R U . . .
F4 F 0.6902(8) 0.1268(3) 0.6431(10) 0.265(8) Uani 1 1 d . . . . .
N4 N -0.0488(4) 0.03912(16) 0.3629(3) 0.0262(14) Uani 1 1 d . . . . .
C4 C -0.0243(5) 0.1643(2) 0.4757(5) 0.041(2) Uani 1 1 d . . . . .
H4 H -0.013702 0.138125 0.491932 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.972(7) . ?
Ru1 N7 1.994(7) . ?
Ru1 N4 2.058(5) . ?
Ru1 N4 2.058(5) 2 ?
Ru1 N8 2.079(6) . ?
Ru1 N8 2.079(6) 2 ?
C1 N1 1.380(7) . ?
C1 C2 1.389(9) . ?
C1 C3 1.482(9) . ?
N1 Ru2 1.972(7) . ?
Ru2 N5 2.005(9) . ?
Ru2 N3 2.045(5) . ?
Ru2 N3 2.045(5) 2 ?
Ru2 N6 2.048(7) . ?
Ru2 N6 2.048(7) 2 ?
C2 N2 1.369(7) . ?
C2 C8 1.453(8) . ?
P1 F7 1.559(7) . ?
P1 F9 1.560(5) . ?
P1 F11 1.564(6) . ?
P1 F12 1.575(6) . ?
P1 F8 1.592(5) . ?
P1 F10 1.600(5) . ?
P2 F4 1.534(9) . ?
P2 F5 1.536(6) . ?
P2 F6 1.545(8) . ?
P2 F1 1.578(9) . ?
P2 F2 1.581(9) . ?
P2 F3 1.596(7) . ?
C8 N4 1.367(8) . ?
C8 C9 1.381(8) . ?
N8 C28 1.313(9) . ?
N8 C24 1.379(8) . ?
C10 C11 1.369(9) . ?
C10 C9 1.404(9) . ?
N3 C7 1.330(9) . ?
N3 C3 1.365(8) . ?
C3 C4 1.405(10) . ?
C12 N4 1.340(8) . ?
C12 C11 1.372(8) . ?
C18 C19 1.335(14) . ?
C18 C17 1.407(15) . ?
C5 C6 1.367(10) . ?
C5 C4 1.377(10) . ?
N5 C13 1.338(10) 2 ?
N5 C13 1.338(10) . ?
C23 C22 1.376(9) 2 ?
C23 C22 1.376(9) . ?
C23 C29 1.493(15) . ?
C25 C26 1.366(11) . ?
C25 C24 1.408(10) . ?
C13 C14 1.397(12) . ?
C13 C16 1.477(13) . ?
C22 C21 1.370(10) . ?
C21 N7 1.346(7) . ?
C21 C24 1.480(10) . ?
C20 N6 1.322(10) . ?
C20 C19 1.417(12) . ?
C17 C16 1.382(13) . ?
C29 C30 1.423(11) 2 ?
C29 C30 1.423(11) . ?
C14 C15 1.387(12) . ?
C7 C6 1.410(10) . ?
C16 N6 1.359(10) . ?
C27 C28 1.387(11) . ?
C27 C26 1.387(12) . ?
C32 C31 1.339(11) 2 ?
C32 C31 1.339(11) . ?
C30 C31 1.426(12) . ?

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 N7 180.0 . . ?
N2 Ru1 N4 79.56(15) . . ?
N7 Ru1 N4 100.44(15) . . ?
N2 Ru1 N4 79.56(15) . 2 ?
N7 Ru1 N4 100.44(15) . 2 ?
N4 Ru1 N4 159.1(3) . 2 ?
N2 Ru1 N8 101.06(15) . . ?
N7 Ru1 N8 78.94(15) . . ?
N4 Ru1 N8 86.3(2) . . ?
N4 Ru1 N8 97.7(2) 2 . ?
N2 Ru1 N8 101.06(15) . 2 ?
N7 Ru1 N8 78.94(15) . 2 ?
N4 Ru1 N8 97.7(2) . 2 ?
N4 Ru1 N8 86.3(2) 2 2 ?
N8 Ru1 N8 157.9(3) . 2 ?
N1 C1 C2 118.1(6) . . ?
N1 C1 C3 110.2(6) . . ?
C2 C1 C3 131.6(6) . . ?
C1 N1 C1 122.6(8) . 2 ?
C1 N1 Ru2 118.7(4) . . ?
C1 N1 Ru2 118.7(4) 2 . ?
N1 Ru2 N5 180.0 . . ?
N1 Ru2 N3 80.02(16) . . ?
N5 Ru2 N3 99.98(16) . . ?
N1 Ru2 N3 80.02(16) . 2 ?
N5 Ru2 N3 99.98(16) . 2 ?
N3 Ru2 N3 160.0(3) . 2 ?
N1 Ru2 N6 101.52(18) . . ?
N5 Ru2 N6 78.48(18) . . ?
N3 Ru2 N6 97.5(2) . . ?
N3 Ru2 N6 86.4(2) 2 . ?
N1 Ru2 N6 101.52(18) . 2 ?
N5 Ru2 N6 78.48(18) . 2 ?
N3 Ru2 N6 86.4(2) . 2 ?
N3 Ru2 N6 97.5(2) 2 2 ?
N6 Ru2 N6 157.0(4) . 2 ?
N2 C2 C1 116.7(6) . . ?
N2 C2 C8 113.0(6) . . ?
C1 C2 C8 130.2(6) . . ?
C2 N2 C2 124.9(7) 2 . ?
C2 N2 Ru1 117.5(4) 2 . ?
C2 N2 Ru1 117.5(4) . . ?
F7 P1 F9 91.3(4) . . ?
F7 P1 F11 92.1(5) . . ?
F9 P1 F11 176.6(5) . . ?
F7 P1 F12 178.3(5) . . ?
F9 P1 F12 87.0(4) . . ?
F11 P1 F12 89.5(4) . . ?
F7 P1 F8 89.4(4) . . ?
F9 P1 F8 91.6(3) . . ?
F11 P1 F8 88.6(3) . . ?
F12 P1 F8 90.5(3) . . ?
F7 P1 F10 91.1(4) . . ?
F9 P1 F10 89.3(3) . . ?
F11 P1 F10 90.5(3) . . ?
F12 P1 F10 89.0(3) . . ?
F8 P1 F10 179.0(3) . . ?
F4 P2 F5 88.1(5) . . ?
F4 P2 F6 94.3(8) . . ?
F5 P2 F6 93.1(4) . . ?
F4 P2 F1 177.6(6) . . ?
F5 P2 F1 94.3(4) . . ?
F6 P2 F1 85.8(5) . . ?
F4 P2 F2 89.1(7) . . ?
F5 P2 F2 88.8(4) . . ?
F6 P2 F2 176.1(7) . . ?
F1 P2 F2 90.6(7) . . ?
F4 P2 F3 88.2(5) . . ?
F5 P2 F3 176.3(5) . . ?
F6 P2 F3 87.4(4) . . ?
F1 P2 F3 89.4(5) . . ?
F2 P2 F3 90.9(5) . . ?
N4 C8 C9 120.6(6) . . ?
N4 C8 C2 114.8(5) . . ?
C9 C8 C2 124.2(6) . . ?
C28 N8 C24 119.0(6) . . ?
C28 N8 Ru1 127.4(5) . . ?
C24 N8 Ru1 113.3(5) . . ?
C11 C10 C9 118.4(6) . . ?
C7 N3 C3 119.4(6) . . ?
C7 N3 Ru2 125.7(5) . . ?
C3 N3 Ru2 112.8(4) . . ?
N3 C3 C4 119.7(6) . . ?
N3 C3 C1 116.2(6) . . ?
C4 C3 C1 123.8(6) . . ?
C8 C9 C10 119.7(6) . . ?
N4 C12 C11 123.0(6) . . ?
C19 C18 C17 118.0(11) . . ?
C6 C5 C4 118.7(7) . . ?
C13 N5 C13 124.0(11) 2 . ?
C13 N5 Ru2 118.0(6) 2 . ?
C13 N5 Ru2 118.0(6) . . ?
C10 C11 C12 119.4(6) . . ?
C22 C23 C22 117.7(10) 2 . ?
C22 C23 C29 121.1(5) 2 . ?
C22 C23 C29 121.1(5) . . ?
C26 C25 C24 119.4(8) . . ?
N5 C13 C14 119.3(11) . . ?
N5 C13 C16 114.1(7) . . ?
C14 C13 C16 126.6(10) . . ?
C21 C22 C23 120.8(8) . . ?
N7 C21 C22 119.8(7) . . ?
N7 C21 C24 112.3(6) . . ?
C22 C21 C24 127.9(7) . . ?
N6 C20 C19 123.1(9) . . ?
C16 C17 C18 119.8(10) . . ?
C30 C29 C30 120.0(12) 2 . ?
C30 C29 C23 120.0(6) 2 . ?
C30 C29 C23 120.0(6) . . ?
C15 C14 C13 117.7(12) . . ?
C21 N7 C21 121.0(8) . 2 ?
C21 N7 Ru1 119.5(4) . . ?
C21 N7 Ru1 119.5(4) 2 . ?
N3 C7 C6 122.0(7) . . ?
N8 C24 C25 120.5(7) . . ?
N8 C24 C21 115.6(6) . . ?
C25 C24 C21 123.8(7) . . ?
N6 C16 C17 121.9(10) . . ?
N6 C16 C13 113.5(8) . . ?
C17 C16 C13 124.5(9) . . ?
C18 C19 C20 119.7(11) . . ?
C14 C15 C14 122.1(14) 2 . ?
C28 C27 C26 119.6(8) . . ?
N8 C28 C27 122.5(8) . . ?
C31 C32 C31 120.4(15) 2 . ?
C25 C26 C27 118.9(8) . . ?
C20 N6 C16 117.4(8) . . ?
C20 N6 Ru2 126.6(6) . . ?
C16 N6 Ru2 116.0(6) . . ?
C5 C6 C7 119.3(7) . . ?
C29 C30 C31 117.0(10) . . ?
C32 C31 C30 122.6(12) . . ?
C12 N4 C8 118.4(5) . . ?
C12 N4 Ru1 126.2(4) . . ?
C8 N4 Ru1 113.1(4) . . ?
C5 C4 C3 120.5(7) . . ?

_refine_diff_density_max         1.382
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_ru1g_sq
_database_code_depnum_ccdc_archive 'CCDC 1589149'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_ru1g_sq             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.06 Report
RESPONSE: ...
;
_vrf_PLAT220_ru1g_sq             
;
PROBLEM: Non-Solvent Resd 1  C   Ueq(max)/Ueq(min) Range         3.5 Ratio 
RESPONSE: ...
;
_vrf_PLAT250_ru1g_sq             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: ...
;
_vrf_PLAT309_ru1g_sq             
;
PROBLEM: Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O2 Check 
RESPONSE: All the above alerts are coming from the substituted trpy molecule 
which appears with elongated thermal ellipsoids. Attempts to treat the whole 
ligand as a disordered moiety was not successful leading to a lot of NPD atoms.
;
_vrf_PLAT906_ru1g_sq             
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.245 Check 
RESPONSE: The K value is large only for weak reflections with small Fc/Fcmax.
;
_vrf_PLAT910_ru1g_sq             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: Theta min = 2.937 deg. The missing reflections have probably a lower
theta value or they are overflows and so not measured.
;
_vrf_PLAT911_ru1g_sq             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595          7 Report
RESPONSE:These reflections were probably affected by unexpected deviations
in their intensities for symmetry equivalent measurements and omitted during
initial data reduction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H36 F24 N12 O2 P4 Ru2'
_chemical_formula_weight         1678.98

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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.5727(8)
_cell_length_b                   17.0533(5)
_cell_length_c                   18.1277(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.936(4)
_cell_angle_gamma                90
_cell_volume                     7041.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(3)
_cell_measurement_reflns_used    1861
_cell_measurement_theta_min      3.261
_cell_measurement_theta_max      24.019

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_T_max  1.0000
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17653
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6201
_reflns_number_gt                5518
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0412P)²+49.3932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6201
_refine_ls_number_parameters     524
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.069
_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
P2A P 0.88279(14) 0.2041(2) 0.35985(15) 0.0319(7) Uani 0.753(8) 1 d D U P A 1
F11A F 0.83837(19) 0.2316(3) 0.2815(2) 0.0555(15) Uani 0.753(8) 1 d D U P A 1
F12A F 0.8326(2) 0.1495(2) 0.3762(4) 0.072(2) Uani 0.753(8) 1 d D U P A 1
F7A F 0.9264(2) 0.1788(4) 0.4390(3) 0.072(2) Uani 0.753(8) 1 d D U P A 1
F10A F 0.8586(3) 0.2734(4) 0.4027(3) 0.0349(12) Uani 0.753(8) 1 d D U P A 1
F9A F 0.93126(19) 0.2602(3) 0.3437(3) 0.0465(13) Uani 0.753(8) 1 d D . P A 1
F8A F 0.9055(3) 0.1340(5) 0.3164(5) 0.065(2) Uani 0.753(8) 1 d D . P A 1
P2B P 0.8874(7) 0.1911(9) 0.3587(8) 0.080(5) Uani 0.247(8) 1 d D U P A 2
F11B F 0.8870(13) 0.2484(10) 0.2905(13) 0.142(10) Uani 0.247(8) 1 d D U P A 2
F12B F 0.8276(7) 0.1532(11) 0.3123(11) 0.092(6) Uani 0.247(8) 1 d D U P A 2
F7B F 0.8879(8) 0.1347(8) 0.4277(8) 0.070(5) Uani 0.247(8) 1 d D U P A 2
F9B F 0.9469(7) 0.2284(10) 0.4071(15) 0.119(8) Uani 0.247(8) 1 d D U P A 2
F8B F 0.9273(14) 0.1313(16) 0.3280(18) 0.081(7) Uani 0.247(8) 1 d D U P A 2
F10B F 0.8548(16) 0.2549(15) 0.3961(17) 0.083(8) Uani 0.247(8) 1 d D U P A 2
Ru1 Ru 0.62263(2) 0.18827(2) 0.19323(2) 0.01772(11) Uani 1 1 d . . . . .
P1 P 0.68560(5) 0.02016(6) 0.44794(7) 0.0284(3) Uani 1 1 d . . . . .
F6 F 0.68962(12) 0.11195(15) 0.46345(15) 0.0394(6) Uani 1 1 d . . . . .
F1 F 0.62247(11) 0.03178(18) 0.39026(15) 0.0440(7) Uani 1 1 d . . . . .
F5 F 0.71576(12) 0.03098(18) 0.37927(16) 0.0435(7) Uani 1 1 d . . . . .
F2 F 0.65520(13) 0.00960(17) 0.51654(16) 0.0438(7) Uani 1 1 d . . . . .
F4 F 0.74880(13) 0.0089(2) 0.50519(18) 0.0554(8) Uani 1 1 d . . . . .
F3 F 0.68090(16) -0.07236(17) 0.4324(2) 0.0698(11) Uani 1 1 d . . . . .
N2 N 0.54947(13) 0.18938(17) 0.22684(17) 0.0165(6) Uani 1 1 d . . . . .
N1 N 0.65464(14) 0.21732(18) 0.30668(18) 0.0197(7) Uani 1 1 d . . . . .
C9 C 0.45984(18) 0.1353(2) 0.0382(2) 0.0223(8) Uani 1 1 d . . . . .
H9 H 0.421287 0.136431 0.042123 0.027 Uiso 1 1 calc R U . . .
N6 N 0.62940(16) 0.3063(2) 0.1699(2) 0.0283(8) Uani 1 1 d . . . . .
N5 N 0.69592(15) 0.1889(2) 0.15838(19) 0.0276(8) Uani 1 1 d . . . . .
C3 C 0.61231(16) 0.2247(2) 0.3456(2) 0.0188(8) Uani 1 1 d . . . . .
N3 N 0.56199(14) 0.16211(18) 0.09242(18) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.49740(16) 0.1854(2) 0.1731(2) 0.0181(8) Uani 1 1 d . . . . .
N4 N 0.64632(15) 0.0702(2) 0.20365(18) 0.0255(8) Uani 1 1 d . . . . .
C5 C 0.67788(18) 0.2976(2) 0.4449(2) 0.0274(9) Uani 1 1 d . . . . .
H5 H 0.685533 0.325749 0.490321 0.033 Uiso 1 1 calc R U . . .
C1 C 0.55361(16) 0.1979(2) 0.3028(2) 0.0176(8) Uani 1 1 d . . . . .
C11 C 0.52992(18) 0.1057(3) -0.0319(2) 0.0286(9) Uani 1 1 d . . . . .
H11 H 0.539344 0.086164 -0.075165 0.034 Uiso 1 1 calc R U . . .
C6 C 0.72139(18) 0.2868(2) 0.4071(2) 0.0264(9) Uani 1 1 d . . . . .
H6 H 0.758934 0.306552 0.427447 0.032 Uiso 1 1 calc R U . . .
C8 C 0.50462(16) 0.1627(2) 0.0972(2) 0.0183(8) Uani 1 1 d . . . . .
C10 C 0.47237(19) 0.1062(2) -0.0269(2) 0.0279(9) Uani 1 1 d . . . . .
H10 H 0.442451 0.087214 -0.066881 0.033 Uiso 1 1 calc R U . . .
C12 C 0.57301(18) 0.1345(2) 0.0284(2) 0.0233(8) Uani 1 1 d . . . . .
H12 H 0.611569 0.134860 0.024456 0.028 Uiso 1 1 calc R U . . .
C7 C 0.70846(17) 0.2465(2) 0.3392(2) 0.0236(9) Uani 1 1 d . . . . .
H7 H 0.738107 0.238960 0.314526 0.028 Uiso 1 1 calc R U . . .
C4 C 0.62256(17) 0.2657(2) 0.4138(2) 0.0231(8) Uani 1 1 d . . . . .
H4 H 0.592817 0.271736 0.438563 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6916(3) 0.4006(3) 0.1311(3) 0.0504(14) Uani 1 1 d . . . . .
H24 H 0.724404 0.411839 0.113350 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5949(2) 0.3646(3) 0.1812(3) 0.0394(11) Uani 1 1 d . . . . .
H27 H 0.561663 0.352867 0.197799 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6782(2) 0.3238(3) 0.1444(3) 0.0348(11) Uani 1 1 d . . . . .
C17 C 0.6970(2) 0.0536(3) 0.1828(2) 0.0334(10) Uani 1 1 d . . . . .
C25 C 0.6568(3) 0.4594(3) 0.1439(4) 0.0595(17) Uani 1 1 d . . . . .
H25 H 0.666101 0.511189 0.135888 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7176(3) -0.0227(3) 0.1866(3) 0.0526(16) Uani 1 1 d . . . . .
H16 H 0.752454 -0.033184 0.173430 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6074(3) 0.4426(3) 0.1689(4) 0.0606(17) Uani 1 1 d . . . . .
H26 H 0.583004 0.482658 0.177277 0.073 Uiso 1 1 calc R U . . .
C18 C 0.72455(19) 0.1208(3) 0.1561(2) 0.0351(11) Uani 1 1 d . . . . .
C14 C 0.6368(3) -0.0655(3) 0.2283(3) 0.0509(15) Uani 1 1 d . . . . .
H14 H 0.615242 -0.105518 0.243023 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6881(3) -0.0826(3) 0.2092(3) 0.0595(18) Uani 1 1 d . . . . .
H15 H 0.702170 -0.133686 0.211648 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7736(2) 0.1197(4) 0.1280(3) 0.0532(16) Uani 1 1 d . . . . .
H19 H 0.792966 0.072619 0.125927 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7648(2) 0.2573(4) 0.1073(3) 0.0556(17) Uani 1 1 d . . . . .
H21 H 0.778297 0.303712 0.090996 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6172(2) 0.0109(3) 0.2258(3) 0.0343(11) Uani 1 1 d . . . . .
H13 H 0.582715 0.021563 0.239888 0.041 Uiso 1 1 calc R U . . .
C22 C 0.71485(19) 0.2568(3) 0.1360(2) 0.0338(10) Uani 1 1 d . . . . .
C20 C 0.7937(2) 0.1860(5) 0.1037(3) 0.0589(17) Uani 1 1 d . . . . .
O1 O 0.8501(4) 0.2324(6) 0.0265(5) 0.069(2) Uani 0.5 1 d . . P . .
C28 C 0.8449(5) 0.1780(8) 0.0703(6) 0.056(3) Uani 0.5 1 d . . P . .
O2 O 0.8843(5) 0.1198(8) 0.0826(7) 0.104(4) Uani 0.5 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
P2A F9A 1.575(5) . ?
P2A F12A 1.592(5) . ?
P2A F7A 1.594(5) . ?
P2A F10A 1.598(5) . ?
P2A F8A 1.597(6) . ?
P2A F11A 1.602(5) . ?
P2B F11B 1.574(14) . ?
P2B F7B 1.576(14) . ?
P2B F12B 1.583(14) . ?
P2B F9B 1.582(14) . ?
P2B F8B 1.581(15) . ?
P2B F10B 1.582(15) . ?
Ru1 N2 1.972(3) . ?
Ru1 N5 1.986(3) . ?
Ru1 N3 2.058(3) . ?
Ru1 N1 2.060(3) . ?
Ru1 N6 2.071(3) . ?
Ru1 N4 2.084(3) . ?
P1 F6 1.589(3) . ?
P1 F4 1.592(3) . ?
P1 F5 1.595(3) . ?
P1 F1 1.595(3) . ?
P1 F2 1.597(3) . ?
P1 F3 1.601(3) . ?
N2 C2 1.358(5) . ?
N2 C1 1.363(5) . ?
N1 C7 1.348(5) . ?
N1 C3 1.368(5) . ?
C9 C8 1.377(5) . ?
C9 C10 1.380(6) . ?
N6 C27 1.334(6) . ?
N6 C23 1.379(6) . ?
N5 C22 1.340(6) . ?
N5 C18 1.349(6) . ?
C3 C4 1.387(5) . ?
C3 C1 1.474(5) . ?
N3 C12 1.338(5) . ?
N3 C8 1.378(5) . ?
C2 C1 1.398(5) 2_655 ?
C2 C8 1.479(5) . ?
N4 C13 1.342(6) . ?
N4 C17 1.371(6) . ?
C5 C6 1.385(6) . ?
C5 C4 1.391(6) . ?
C11 C12 1.377(6) . ?
C11 C10 1.383(6) . ?
C6 C7 1.374(6) . ?
C24 C25 1.353(9) . ?
C24 C23 1.383(7) . ?
C27 C26 1.394(7) . ?
C23 C22 1.464(7) . ?
C17 C16 1.386(7) . ?
C17 C18 1.460(7) . ?
C25 C26 1.384(9) . ?
C16 C15 1.357(9) . ?
C18 C19 1.377(7) . ?
C14 C15 1.371(9) . ?
C14 C13 1.379(6) . ?
C19 C20 1.344(9) . ?
C21 C22 1.404(7) . ?
C21 C20 1.403(9) . ?
C20 C28 1.490(13) . ?
O1 C28 1.247(14) . ?
C28 O2 1.338(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F9A P2A F12A 178.3(4) . . ?
F9A P2A F7A 90.1(3) . . ?
F12A P2A F7A 90.7(4) . . ?
F9A P2A F10A 90.4(4) . . ?
F12A P2A F10A 88.2(3) . . ?
F7A P2A F10A 89.5(3) . . ?
F9A P2A F8A 90.6(4) . . ?
F12A P2A F8A 90.8(4) . . ?
F7A P2A F8A 91.2(4) . . ?
F10A P2A F8A 178.8(5) . . ?
F9A P2A F11A 89.8(3) . . ?
F12A P2A F11A 89.4(3) . . ?
F7A P2A F11A 178.4(4) . . ?
F10A P2A F11A 88.9(3) . . ?
F8A P2A F11A 90.5(4) . . ?
F11B P2B F7B 179.2(13) . . ?
F11B P2B F12B 90.6(11) . . ?
F7B P2B F12B 89.8(10) . . ?
F11B P2B F9B 90.6(12) . . ?
F7B P2B F9B 88.9(11) . . ?
F12B P2B F9B 178.5(14) . . ?
F11B P2B F8B 90.5(12) . . ?
F7B P2B F8B 90.2(12) . . ?
F12B P2B F8B 94.6(16) . . ?
F9B P2B F8B 86.1(17) . . ?
F11B P2B F10B 90.2(12) . . ?
F7B P2B F10B 89.1(11) . . ?
F12B P2B F10B 92.4(17) . . ?
F9B P2B F10B 86.8(18) . . ?
F8B P2B F10B 173(2) . . ?
N2 Ru1 N5 179.01(14) . . ?
N2 Ru1 N3 79.27(12) . . ?
N5 Ru1 N3 100.42(13) . . ?
N2 Ru1 N1 79.26(12) . . ?
N5 Ru1 N1 101.04(13) . . ?
N3 Ru1 N1 158.49(13) . . ?
N2 Ru1 N6 99.98(13) . . ?
N5 Ru1 N6 79.10(15) . . ?
N3 Ru1 N6 95.83(13) . . ?
N1 Ru1 N6 86.71(13) . . ?
N2 Ru1 N4 102.51(13) . . ?
N5 Ru1 N4 78.41(15) . . ?
N3 Ru1 N4 88.84(12) . . ?
N1 Ru1 N4 96.96(12) . . ?
N6 Ru1 N4 157.51(15) . . ?
F6 P1 F4 90.00(17) . . ?
F6 P1 F5 90.33(16) . . ?
F4 P1 F5 89.56(16) . . ?
F6 P1 F1 89.80(16) . . ?
F4 P1 F1 179.6(2) . . ?
F5 P1 F1 90.13(15) . . ?
F6 P1 F2 89.52(16) . . ?
F4 P1 F2 90.64(17) . . ?
F5 P1 F2 179.75(19) . . ?
F1 P1 F2 89.68(15) . . ?
F6 P1 F3 179.44(19) . . ?
F4 P1 F3 90.4(2) . . ?
F5 P1 F3 90.06(18) . . ?
F1 P1 F3 89.80(19) . . ?
F2 P1 F3 90.09(18) . . ?
C2 N2 C1 123.1(3) . . ?
C2 N2 Ru1 118.6(2) . . ?
C1 N2 Ru1 118.2(2) . . ?
C7 N1 C3 118.0(3) . . ?
C7 N1 Ru1 125.9(3) . . ?
C3 N1 Ru1 114.1(2) . . ?
C8 C9 C10 119.8(4) . . ?
C27 N6 C23 119.0(4) . . ?
C27 N6 Ru1 127.7(3) . . ?
C23 N6 Ru1 113.2(3) . . ?
C22 N5 C18 121.7(4) . . ?
C22 N5 Ru1 119.0(3) . . ?
C18 N5 Ru1 119.2(3) . . ?
N1 C3 C4 121.6(3) . . ?
N1 C3 C1 114.3(3) . . ?
C4 C3 C1 123.3(4) . . ?
C12 N3 C8 118.1(3) . . ?
C12 N3 Ru1 126.9(3) . . ?
C8 N3 Ru1 114.3(2) . . ?
N2 C2 C1 117.3(3) . 2_655 ?
N2 C2 C8 112.4(3) . . ?
C1 C2 C8 130.1(3) 2_655 . ?
C13 N4 C17 118.4(4) . . ?
C13 N4 Ru1 127.6(3) . . ?
C17 N4 Ru1 114.0(3) . . ?
C6 C5 C4 119.0(4) . . ?
N2 C1 C2 117.2(3) . 2_655 ?
N2 C1 C3 112.2(3) . . ?
C2 C1 C3 130.5(3) 2_655 . ?
C12 C11 C10 118.7(4) . . ?
C7 C6 C5 119.2(4) . . ?
N3 C8 C9 121.1(4) . . ?
N3 C8 C2 114.2(3) . . ?
C9 C8 C2 124.2(4) . . ?
C9 C10 C11 119.2(4) . . ?
N3 C12 C11 123.1(4) . . ?
N1 C7 C6 122.8(4) . . ?
C3 C4 C5 119.2(4) . . ?
C25 C24 C23 119.7(5) . . ?
N6 C27 C26 121.6(5) . . ?
N6 C23 C24 120.8(5) . . ?
N6 C23 C22 115.5(4) . . ?
C24 C23 C22 123.7(5) . . ?
N4 C17 C16 120.0(5) . . ?
N4 C17 C18 115.0(4) . . ?
C16 C17 C18 124.9(5) . . ?
C24 C25 C26 120.1(5) . . ?
C15 C16 C17 121.4(5) . . ?
C25 C26 C27 118.7(6) . . ?
N5 C18 C19 119.8(5) . . ?
N5 C18 C17 113.3(4) . . ?
C19 C18 C17 126.9(5) . . ?
C15 C14 C13 120.1(6) . . ?
C16 C15 C14 118.1(5) . . ?
C20 C19 C18 120.7(6) . . ?
C22 C21 C20 118.4(5) . . ?
N4 C13 C14 121.9(5) . . ?
N5 C22 C21 119.6(5) . . ?
N5 C22 C23 113.1(4) . . ?
C21 C22 C23 127.3(5) . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 C28 116.6(8) . . ?
C21 C20 C28 123.6(8) . . ?
O1 C28 O2 118.7(11) . . ?
O1 C28 C20 114.4(11) . . ?
O2 C28 C20 126.9(11) . . ?

_refine_diff_density_max         1.891
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.090





####################################################################### 
# 
# 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_ru2g_sq
_database_code_depnum_ccdc_archive 'CCDC 1589150'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_ru2g_sq             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The substituted groups on the central trpy's ring are severely 
disordered. All our attempts to treat the disordering failed systematically
leading to high shift/error values due to mixing of the carboxyl and phenyl 
substituents of the two different terpy moieties and movement of these 
groups even after thousands of refinement cycles. This affects max shift/su
but the mean shift/su is relatively small, indicating that the rest of the 
atoms are OK.  
;
_vrf_PLAT080_ru2g_sq             
;
PROBLEM: Maximum Shift/Error ............................       2.27 Why ? 
RESPONSE: See reply for SHFSU01.
;
_vrf_PLAT213_ru2g_sq             
;
PROBLEM: Atom C28A            has ADP max/min Ratio .....        4.0 prolat
RESPONSE: Caused by the disordeing described above.
;
_vrf_PLAT220_ru2g_sq             
;
PROBLEM: Non-Solvent Resd 1  C   Ueq(max)/Ueq(min) Range         5.0 Ratio 
RESPONSE: ...
;
_vrf_PLAT234_ru2g_sq             
;
PROBLEM: Large Hirshfeld Difference C20      -- C28A            0.23 Ang.  
RESPONSE: ...
;
_vrf_PLAT250_ru2g_sq             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note  
RESPONSE: ...
;
_vrf_PLAT309_ru2g_sq             
;
PROBLEM: Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O2B Check 
RESPONSE: All the above alerts are coming from the substituted trpy molecule 
which appears with elongated thermal ellipsoids. Attempts to treat the whole 
ligand as a disordered moiety was not successful leading to a lot of NPD atoms.
;
_vrf_PLAT410_ru2g_sq             
;
PROBLEM: Short Intra H...H Contact H19      ..H33A      .       1.98 Ang.  
RESPONSE: H33A belongs to a disordered group.
;
_vrf_PLAT910_ru2g_sq             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note  
RESPONSE: Theta min = 2.865 deg. The missing reflections have probably a lower
theta value or they are overflows and so not measured.
;
_vrf_PLAT934_ru2g_sq             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: A refflection probably affected by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H41 F24 N12 O2 P4 Ru2'
_chemical_formula_weight         1756.08

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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.830(2)
_cell_length_b                   17.0667(16)
_cell_length_c                   18.275(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.189(11)
_cell_angle_gamma                90
_cell_volume                     7172.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1878
_cell_measurement_theta_min      3.175
_cell_measurement_theta_max      24.031

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             3484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  1.0000
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23062
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         29.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8542
_reflns_number_gt                6309
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0674P)²+22.7774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8542
_refine_ls_number_parameters     600
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          2.271
_refine_ls_shift/su_mean         0.026

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 0.62188(2) 0.68787(2) 0.69481(2) 0.02562(11) Uani 1 1 d . . . . .
N2 N 0.54898(13) 0.69268(18) 0.72711(18) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.49729(16) 0.6885(2) 0.6738(2) 0.0267(8) Uani 1 1 d . . . . .
C1 C 0.55305(16) 0.7013(2) 0.8026(2) 0.0272(8) Uani 1 1 d . . . . .
N3 N 0.56123(14) 0.66266(19) 0.59427(18) 0.0284(7) Uani 1 1 d . . . . .
C8 C 0.50440(16) 0.6648(2) 0.5986(2) 0.0273(8) Uani 1 1 d . . . . .
C9 C 0.45960(17) 0.6382(2) 0.5394(2) 0.0320(8) Uani 1 1 d . . . . .
H9 H 0.420605 0.640238 0.543099 0.038 Uiso 1 1 calc R U . . .
C10 C 0.47173(19) 0.6085(2) 0.4743(2) 0.0366(9) Uani 1 1 d . . . . .
H10 H 0.441241 0.589748 0.433475 0.044 Uiso 1 1 calc R U . . .
C11 C 0.52869(19) 0.6067(3) 0.4697(2) 0.0385(10) Uani 1 1 d . . . . .
H11 H 0.538022 0.586642 0.425839 0.046 Uiso 1 1 calc R U . . .
C12 C 0.57223(18) 0.6348(2) 0.5308(2) 0.0349(9) Uani 1 1 d . . . . .
H12 H 0.611308 0.634232 0.527288 0.042 Uiso 1 1 calc R U . . .
N1 N 0.65372(13) 0.71857(19) 0.80744(18) 0.0288(7) Uani 1 1 d . . . . .
C3 C 0.61164(16) 0.7276(2) 0.8450(2) 0.0284(8) Uani 1 1 d . . . . .
C4 C 0.62270(18) 0.7693(3) 0.9135(2) 0.0347(9) Uani 1 1 d . . . . .
H4 H 0.592901 0.775711 0.938807 0.042 Uiso 1 1 calc R U . . .
C5 C 0.67727(19) 0.8012(3) 0.9439(3) 0.0370(9) Uani 1 1 d . . . . .
H5 H 0.684845 0.831536 0.989028 0.044 Uiso 1 1 calc R U . . .
C6 C 0.72054(18) 0.7882(2) 0.9077(2) 0.0358(9) Uani 1 1 d . . . . .
H6 H 0.758778 0.807546 0.928583 0.043 Uiso 1 1 calc R U . . .
C7 C 0.70707(16) 0.7462(2) 0.8397(2) 0.0324(9) Uani 1 1 d . . . . .
H12A H 0.737073 0.736704 0.815361 0.039 Uiso 1 1 calc R U . . .
N4 N 0.64150(15) 0.5683(2) 0.70687(19) 0.0332(7) Uani 1 1 d . . . . .
C13 C 0.6108(2) 0.5109(3) 0.7293(3) 0.0443(11) Uani 1 1 d . . . . .
H13 H 0.576068 0.523602 0.743079 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6296(3) 0.4322(3) 0.7325(3) 0.0600(16) Uani 1 1 d . . . . .
H14 H 0.607455 0.392694 0.748767 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6787(3) 0.4121(3) 0.7127(4) 0.0690(17) Uani 1 1 d . . . . .
H15 H 0.691133 0.359122 0.714597 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7099(3) 0.4705(3) 0.6898(3) 0.0561(14) Uani 1 1 d . . . . .
H16 H 0.744650 0.458085 0.676065 0.067 Uiso 1 1 calc R U . . .
C17 C 0.69091(19) 0.5480(3) 0.6866(3) 0.0401(10) Uani 1 1 d . . . . .
N5 N 0.69491(14) 0.68283(19) 0.66192(19) 0.0307(7) Uani 1 1 d . . . . .
C18 C 0.72092(18) 0.6128(3) 0.6608(2) 0.0390(10) Uani 1 1 d . . . . .
C19 C 0.7707(2) 0.6086(4) 0.6345(3) 0.0574(15) Uani 1 1 d . . . . .
H19 H 0.789056 0.559450 0.632838 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7938(2) 0.6761(4) 0.6108(3) 0.0633(16) Uani 1 1 d . . . . .
C21 C 0.7663(2) 0.7464(4) 0.6133(3) 0.0564(14) Uani 1 1 d . . . . .
H21 H 0.781290 0.792948 0.596884 0.068 Uiso 1 1 calc R U . . .
C22 C 0.71672(18) 0.7498(3) 0.6397(2) 0.0396(10) Uani 1 1 d . . . . .
N6 N 0.63348(16) 0.8049(2) 0.6704(2) 0.0363(8) Uani 1 1 d . . . . .
C23 C 0.68247(19) 0.8188(3) 0.6468(3) 0.0410(10) Uani 1 1 d . . . . .
C24 C 0.6980(2) 0.8957(3) 0.6342(4) 0.0622(15) Uani 1 1 d . . . . .
H24 H 0.732202 0.905188 0.617984 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6644(3) 0.9576(3) 0.6450(4) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.675150 1.009737 0.636646 0.097 Uiso 1 1 calc R U . . .
C26 C 0.6150(3) 0.9433(3) 0.6682(4) 0.0736(18) Uani 1 1 d . . . . .
H26 H 0.591091 0.985242 0.676287 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6005(2) 0.8658(3) 0.6796(3) 0.0496(12) Uani 1 1 d . . . . .
H27 H 0.565922 0.855820 0.694614 0.059 Uiso 1 1 calc R U . . .
C28A C 0.8548(12) 0.6317(11) 0.6089(18) 0.136(10) Uani 0.291(8) 1 d D U P A 1
C29A C 0.8816(11) 0.6943(12) 0.5811(15) 0.108(9) Uani 0.291(8) 1 d D U P A 1
H29A H 0.868549 0.746268 0.585465 0.129 Uiso 0.291(8) 1 calc R U P A 1
C30A C 0.9275(10) 0.6813(13) 0.5469(15) 0.101(8) Uani 0.291(8) 1 d D U P A 1
H30A H 0.945567 0.723846 0.528455 0.121 Uiso 0.291(8) 1 calc R U P A 1
C31A C 0.9454(9) 0.6048(13) 0.5409(12) 0.097(7) Uani 0.291(8) 1 d D U P A 1
H31A H 0.978171 0.595374 0.521587 0.116 Uiso 0.291(8) 1 calc R U P A 1
C32A C 0.9165(11) 0.5415(13) 0.5624(16) 0.116(9) Uani 0.291(8) 1 d D U P A 1
H32A H 0.923140 0.489765 0.547463 0.139 Uiso 0.291(8) 1 calc R U P A 1
C33A C 0.8772(11) 0.5553(11) 0.6068(17) 0.114(9) Uani 0.291(8) 1 d D U P A 1
H33A H 0.865948 0.514015 0.634814 0.136 Uiso 0.291(8) 1 calc R U P A 1
C28B C 0.8425(6) 0.6732(8) 0.5719(8) 0.070(5) Uani 0.5 1 d D . P A 2
O1B O 0.8784(5) 0.6160(7) 0.5784(7) 0.086(2) Uani 0.5 1 d D . P A 2
O2B O 0.8468(4) 0.7319(6) 0.5250(6) 0.086(2) Uani 0.5 1 d D . P A 2
C28C C 0.8516(10) 0.6821(15) 0.5826(15) 0.048(8) Uani 0.209(8) 1 d D U P A 3
C29C C 0.8913(7) 0.7351(13) 0.6114(12) 0.050(6) Uani 0.209(8) 1 d D U P A 3
H29C H 0.883801 0.776511 0.642267 0.061 Uiso 0.209(8) 1 calc R U P A 3
C30C C 0.9421(7) 0.7283(12) 0.5958(12) 0.054(6) Uani 0.209(8) 1 d D U P A 3
H30C H 0.971032 0.767202 0.613550 0.065 Uiso 0.209(8) 1 calc R U P A 3
C31C C 0.9537(7) 0.6689(14) 0.5559(14) 0.058(6) Uani 0.209(8) 1 d D U P A 3
H31C H 0.991058 0.664417 0.547040 0.069 Uiso 0.209(8) 1 calc R U P A 3
C32C C 0.9140(8) 0.6159(14) 0.5286(14) 0.054(6) Uani 0.209(8) 1 d D U P A 3
H32C H 0.923355 0.569232 0.505980 0.064 Uiso 0.209(8) 1 calc R U P A 3
C33C C 0.8598(9) 0.6294(17) 0.5334(15) 0.068(8) Uani 0.209(8) 1 d D U P A 3
H33C H 0.827836 0.601760 0.502082 0.082 Uiso 0.209(8) 1 calc R U P A 3
P1 P 0.68407(5) 0.51908(7) 0.95005(7) 0.0392(3) Uani 1 1 d . . . . .
F1 F 0.62031(12) 0.5257(2) 0.89401(17) 0.0601(8) Uani 1 1 d . . . . .
F2 F 0.65557(13) 0.50785(17) 1.01964(16) 0.0546(7) Uani 1 1 d . . . . .
F3 F 0.68307(16) 0.42592(18) 0.9383(3) 0.0846(12) Uani 1 1 d . . . . .
F4 F 0.71175(13) 0.53036(19) 0.87984(17) 0.0583(8) Uani 1 1 d . . . . .
F5 F 0.68431(13) 0.61164(15) 0.96227(16) 0.0512(7) Uani 1 1 d . . . . .
F6 F 0.74797(13) 0.5135(2) 1.00598(19) 0.0667(9) Uani 1 1 d . . . . .
P2 P 0.88029(7) 0.69512(8) 0.86159(10) 0.0577(4) Uani 1 1 d . . . . .
F7 F 0.9091(2) 0.6277(2) 0.8241(3) 0.1089(16) Uani 1 1 d . . . . .
F8 F 0.85285(14) 0.7634(2) 0.90141(19) 0.0671(9) Uani 1 1 d . . . . .
F9A F 0.8269(4) 0.6443(3) 0.8753(7) 0.104(4) Uani 0.624(11) 1 d . . P B 1
F10A F 0.9184(5) 0.6732(8) 0.9402(5) 0.112(5) Uani 0.624(11) 1 d . . P B 1
F11A F 0.8348(3) 0.7251(4) 0.7825(3) 0.068(2) Uani 0.624(11) 1 d . . P B 1
F12A F 0.9254(3) 0.7544(4) 0.8468(4) 0.0580(19) Uani 0.624(11) 1 d . . P B 1
F9B F 0.8279(5) 0.6530(8) 0.8125(7) 0.085(4) Uani 0.376(11) 1 d . . P B 2
F10B F 0.8822(7) 0.6274(6) 0.9276(6) 0.075(4) Uani 0.376(11) 1 d . . P B 2
F11B F 0.8893(13) 0.7469(8) 0.7978(14) 0.166(14) Uani 0.376(11) 1 d . . P B 2
F12B F 0.9460(5) 0.7187(11) 0.9193(17) 0.158(12) Uani 0.376(11) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.977(3) . ?
Ru1 N5 1.986(3) . ?
Ru1 N3 2.064(3) . ?
Ru1 N1 2.066(3) . ?
Ru1 N6 2.080(3) . ?
Ru1 N4 2.092(3) . ?
N2 C2 1.358(5) . ?
N2 C1 1.365(5) . ?
C2 C1 1.395(5) 2_656 ?
C2 C8 1.483(5) . ?
C1 C3 1.478(5) . ?
N3 C12 1.342(5) . ?
N3 C8 1.378(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N1 C7 1.339(5) . ?
N1 C3 1.364(5) . ?
C3 C4 1.403(5) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(6) . ?
C6 H6 0.9500 . ?
C7 H12A 0.9500 . ?
N4 C13 1.350(6) . ?
N4 C17 1.369(6) . ?
C13 C14 1.412(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.461(7) . ?
N5 C18 1.349(5) . ?
N5 C22 1.361(5) . ?
C18 C19 1.394(6) . ?
C19 C20 1.394(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(8) . ?
C20 C28B 1.512(16) . ?
C20 C28C 1.59(2) . ?
C20 C28A 1.65(2) . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.457(6) . ?
N6 C27 1.340(6) . ?
N6 C23 1.367(6) . ?
C23 C24 1.400(6) . ?
C24 C25 1.371(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28A C29A 1.405(12) . ?
C28A C33A 1.412(12) . ?
C29A C30A 1.413(12) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.387(12) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.393(12) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.410(12) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C28B O1B 1.284(14) . ?
C28B O2B 1.339(15) . ?
C28C C29C 1.316(14) . ?
C28C C33C 1.322(14) . ?
C29C C30C 1.320(14) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.320(14) . ?
C30C H30C 0.9500 . ?
C31C C32C 1.309(14) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.337(14) . ?
C32C H32C 0.9500 . ?
C33C H33C 0.9500 . ?
P1 F5 1.595(3) . ?
P1 F1 1.598(3) . ?
P1 F6 1.599(3) . ?
P1 F4 1.601(3) . ?
P1 F2 1.602(3) . ?
P1 F3 1.604(3) . ?
P2 F9B 1.514(12) . ?
P2 F11B 1.524(13) . ?
P2 F10A 1.531(8) . ?
P2 F12A 1.551(7) . ?
P2 F7 1.585(4) . ?
P2 F8 1.601(3) . ?
P2 F9A 1.612(6) . ?
P2 F11A 1.645(6) . ?
P2 F10B 1.663(11) . ?
P2 F12B 1.692(15) . ?

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 179.74(14) . . ?
N2 Ru1 N3 79.01(13) . . ?
N5 Ru1 N3 100.74(13) . . ?
N2 Ru1 N1 79.29(12) . . ?
N5 Ru1 N1 100.97(13) . . ?
N3 Ru1 N1 158.22(12) . . ?
N2 Ru1 N6 101.58(13) . . ?
N5 Ru1 N6 78.49(14) . . ?
N3 Ru1 N6 96.34(14) . . ?
N1 Ru1 N6 86.32(14) . . ?
N2 Ru1 N4 101.46(13) . . ?
N5 Ru1 N4 78.48(14) . . ?
N3 Ru1 N4 88.60(13) . . ?
N1 Ru1 N4 97.40(13) . . ?
N6 Ru1 N4 156.95(15) . . ?
C2 N2 C1 122.8(3) . . ?
C2 N2 Ru1 119.1(3) . . ?
C1 N2 Ru1 118.1(2) . . ?
N2 C2 C1 117.5(3) . 2_656 ?
N2 C2 C8 112.2(3) . . ?
C1 C2 C8 130.2(3) 2_656 . ?
N2 C1 C2 117.2(3) . 2_656 ?
N2 C1 C3 111.7(3) . . ?
C2 C1 C3 131.0(3) 2_656 . ?
C12 N3 C8 118.5(3) . . ?
C12 N3 Ru1 126.4(3) . . ?
C8 N3 Ru1 114.4(2) . . ?
N3 C8 C9 121.0(3) . . ?
N3 C8 C2 114.4(3) . . ?
C9 C8 C2 124.2(3) . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 122.7(4) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C7 N1 C3 118.5(3) . . ?
C7 N1 Ru1 125.9(3) . . ?
C3 N1 Ru1 113.8(2) . . ?
N1 C3 C4 121.0(3) . . ?
N1 C3 C1 114.8(3) . . ?
C4 C3 C1 123.5(3) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N1 C7 C6 122.9(4) . . ?
N1 C7 H12A 118.6 . . ?
C6 C7 H12A 118.6 . . ?
C13 N4 C17 118.2(4) . . ?
C13 N4 Ru1 128.0(3) . . ?
C17 N4 Ru1 113.8(3) . . ?
N4 C13 C14 120.7(5) . . ?
N4 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N4 C17 C16 121.5(5) . . ?
N4 C17 C18 115.1(4) . . ?
C16 C17 C18 123.4(5) . . ?
C18 N5 C22 121.8(4) . . ?
C18 N5 Ru1 119.1(3) . . ?
C22 N5 Ru1 119.2(3) . . ?
N5 C18 C19 119.2(5) . . ?
N5 C18 C17 113.6(4) . . ?
C19 C18 C17 127.2(4) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.8(5) . . ?
C21 C20 C28B 118.4(8) . . ?
C19 C20 C28B 122.3(7) . . ?
C21 C20 C28C 114.5(11) . . ?
C19 C20 C28C 126.7(11) . . ?
C21 C20 C28A 146.5(9) . . ?
C19 C20 C28A 92.8(8) . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N5 C22 C21 119.6(5) . . ?
N5 C22 C23 112.7(3) . . ?
C21 C22 C23 127.7(5) . . ?
C27 N6 C23 118.8(4) . . ?
C27 N6 Ru1 127.0(3) . . ?
C23 N6 Ru1 114.0(3) . . ?
N6 C23 C24 120.0(5) . . ?
N6 C23 C22 115.6(4) . . ?
C24 C23 C22 124.3(4) . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N6 C27 C26 122.7(5) . . ?
N6 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29A C28A C33A 118.8(11) . . ?
C29A C28A C20 98.3(12) . . ?
C33A C28A C20 140.0(16) . . ?
C28A C29A C30A 121.2(12) . . ?
C28A C29A H29A 119.4 . . ?
C30A C29A H29A 119.4 . . ?
C31A C30A C29A 118.3(10) . . ?
C31A C30A H30A 120.9 . . ?
C29A C30A H30A 120.9 . . ?
C30A C31A C32A 121.4(9) . . ?
C30A C31A H31A 119.3 . . ?
C32A C31A H31A 119.3 . . ?
C31A C32A C33A 119.1(9) . . ?
C31A C32A H32A 120.5 . . ?
C33A C32A H32A 120.5 . . ?
C32A C33A C28A 118.8(9) . . ?
C32A C33A H33A 120.6 . . ?
C28A C33A H33A 120.6 . . ?
O1B C28B O2B 117.9(13) . . ?
O1B C28B C20 123.8(12) . . ?
O2B C28B C20 118.2(11) . . ?
C29C C28C C33C 121.3(13) . . ?
C29C C28C C20 120.5(12) . . ?
C33C C28C C20 118.1(13) . . ?
C28C C29C C30C 117.3(13) . . ?
C28C C29C H29C 121.4 . . ?
C30C C29C H29C 121.4 . . ?
C31C C30C C29C 121.5(11) . . ?
C31C C30C H30C 119.3 . . ?
C29C C30C H30C 119.3 . . ?
C32C C31C C30C 120.5(9) . . ?
C32C C31C H31C 119.7 . . ?
C30C C31C H31C 119.7 . . ?
C31C C32C C33C 117.9(10) . . ?
C31C C32C H32C 121.0 . . ?
C33C C32C H32C 121.0 . . ?
C28C C33C C32C 118.7(10) . . ?
C28C C33C H33C 120.6 . . ?
C32C C33C H33C 120.6 . . ?
F5 P1 F1 89.28(17) . . ?
F5 P1 F6 90.08(18) . . ?
F1 P1 F6 179.3(2) . . ?
F5 P1 F4 90.34(17) . . ?
F1 P1 F4 90.00(17) . . ?
F6 P1 F4 89.77(17) . . ?
F5 P1 F2 89.67(16) . . ?
F1 P1 F2 89.30(16) . . ?
F6 P1 F2 90.93(17) . . ?
F4 P1 F2 179.30(18) . . ?
F5 P1 F3 179.20(19) . . ?
F1 P1 F3 90.4(2) . . ?
F6 P1 F3 90.3(2) . . ?
F4 P1 F3 90.38(19) . . ?
F2 P1 F3 89.61(19) . . ?
F9B P2 F11B 94.7(13) . . ?
F10A P2 F12A 93.1(6) . . ?
F9B P2 F7 77.4(5) . . ?
F11B P2 F7 85.7(5) . . ?
F10A P2 F7 90.6(4) . . ?
F12A P2 F7 89.9(3) . . ?
F9B P2 F8 104.1(5) . . ?
F11B P2 F8 94.7(5) . . ?
F10A P2 F8 87.9(4) . . ?
F12A P2 F8 89.4(3) . . ?
F7 P2 F8 178.4(3) . . ?
F10A P2 F9A 91.2(6) . . ?
F12A P2 F9A 171.6(4) . . ?
F7 P2 F9A 97.2(3) . . ?
F8 P2 F9A 83.6(3) . . ?
F10A P2 F11A 173.1(4) . . ?
F12A P2 F11A 88.3(4) . . ?
F7 P2 F11A 96.1(3) . . ?
F8 P2 F11A 85.4(2) . . ?
F9A P2 F11A 86.5(5) . . ?
F9B P2 F10B 87.8(7) . . ?
F11B P2 F10B 167.6(8) . . ?
F7 P2 F10B 82.9(4) . . ?
F8 P2 F10B 96.5(4) . . ?
F9B P2 F12B 165.3(8) . . ?
F11B P2 F12B 92.6(13) . . ?
F7 P2 F12B 90.4(5) . . ?
F8 P2 F12B 88.0(4) . . ?
F10B P2 F12B 82.4(11) . . ?

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.100



