# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ru(tpyQ)(bpy)AN
_database_code_depnum_ccdc_archive 'CCDC 2059561'
loop_
_audit_author_name
_audit_author_address
'Tsugiko Takase'
;Fukushima University
Japan
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H27 F12 N7 O2 P2 Ru'
_chemical_formula_moiety         'C35 H27 F12 N7 O2 P2 Ru'
_chemical_formula_weight         968.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9275(11)
_cell_length_b                   9.3122(12)
_cell_length_c                   22.021(3)
_cell_angle_alpha                86.863(2)
_cell_angle_beta                 87.394(3)
_cell_angle_gamma                87.946(2)
_cell_volume                     1825.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9108
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.64
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.00
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.143
_diffrn_reflns_number            18932
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8276
_reflns_number_gt                6652
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2331
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8276
_refine_ls_number_parameters     534
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1029P)²+11.2054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.09792(6) 0.44084(6) 0.20838(2) 0.03209(18) Uani 1 1 d . . . . .
P1 P 0.6995(4) 1.0892(4) 0.09644(14) 0.0845(9) Uani 1 1 d . . . . .
P2 P 0.3844(3) 0.9187(2) 0.33536(10) 0.0484(5) Uani 1 1 d . . . . .
F1 F 0.6138(15) 1.0435(14) 0.0408(4) 0.174(5) Uani 1 1 d . . . . .
F2 F 0.7850(12) 1.1584(13) 0.1483(4) 0.147(4) Uani 1 1 d . . . . .
F3 F 0.6463(17) 1.2519(11) 0.0792(7) 0.189(5) Uani 1 1 d . . . . .
F4 F 0.5664(15) 1.0687(16) 0.1428(6) 0.205(7) Uani 1 1 d . . . . .
F5 F 0.752(3) 0.9411(13) 0.1107(6) 0.349(16) Uani 1 1 d . . . . .
F6 F 0.8237(13) 1.114(2) 0.0483(5) 0.210(7) Uani 1 1 d . . . . .
F7 F 0.2553(12) 0.9931(17) 0.3038(4) 0.209(7) Uani 1 1 d . . . . .
F8 F 0.5155(13) 0.8377(15) 0.3684(4) 0.187(6) Uani 1 1 d . . . . .
F9 F 0.4136(12) 1.0525(9) 0.3695(5) 0.161(5) Uani 1 1 d . . . . .
F10 F 0.2741(9) 0.8743(6) 0.3904(3) 0.097(2) Uani 1 1 d . . . . .
F11 F 0.3661(10) 0.7759(8) 0.3050(4) 0.135(4) Uani 1 1 d . . . . .
F12 F 0.4968(9) 0.9608(6) 0.2810(3) 0.103(3) Uani 1 1 d . . . . .
O1 O 0.1262(6) 0.6915(6) 0.6087(2) 0.0482(13) Uani 1 1 d . . . . .
O2 O -0.1613(7) 0.9051(6) 0.4198(2) 0.0498(13) Uani 1 1 d . . . . .
N1 N 0.3008(6) 0.3899(6) 0.2473(3) 0.0336(11) Uani 1 1 d . . . . .
N2 N 0.0628(6) 0.5223(5) 0.2878(2) 0.0282(10) Uani 1 1 d . . . . .
N3 N -0.1188(6) 0.5242(6) 0.2003(3) 0.0339(11) Uani 1 1 d . . . . .
N4 N 0.1794(7) 0.6254(7) 0.1680(3) 0.0426(14) Uani 1 1 d . . . . .
N5 N 0.1421(7) 0.3681(7) 0.1220(3) 0.0428(14) Uani 1 1 d . . . . .
N6 N 0.0129(7) 0.2491(6) 0.2408(3) 0.0396(13) Uani 1 1 d . . . . .
N7 N 0.6580(11) 0.5971(10) 0.4867(5) 0.089(3) Uani 1 1 d . . . . .
C1 C 0.4211(8) 0.3161(8) 0.2228(3) 0.0398(15) Uani 1 1 d . . . . .
H4 H 0.414606 0.279211 0.183674 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5510(8) 0.2937(9) 0.2530(4) 0.0468(17) Uani 1 1 d . . . . .
H5 H 0.634003 0.243348 0.234614 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5611(8) 0.3443(8) 0.3102(4) 0.0467(17) Uani 1 1 d . . . . .
H6 H 0.651008 0.328875 0.331449 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4407(8) 0.4173(8) 0.3363(3) 0.0402(15) Uani 1 1 d . . . . .
H7 H 0.446632 0.453330 0.375610 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3096(7) 0.4378(7) 0.3044(3) 0.0334(13) Uani 1 1 d . . . . .
C6 C 0.1738(7) 0.5126(7) 0.3281(3) 0.0331(13) Uani 1 1 d . . . . .
C7 C 0.1531(8) 0.5750(7) 0.3834(3) 0.0340(13) Uani 1 1 d . . . . .
H8 H 0.231327 0.569671 0.411297 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0160(8) 0.6466(6) 0.3983(3) 0.0325(13) Uani 1 1 d . . . . .
C9 C -0.0953(8) 0.6530(6) 0.3563(3) 0.0332(13) Uani 1 1 d . . . . .
H9 H -0.189192 0.700023 0.365400 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0686(7) 0.5902(7) 0.3009(3) 0.0309(12) Uani 1 1 d . . . . .
C11 C -0.1703(7) 0.5938(7) 0.2504(3) 0.0319(13) Uani 1 1 d . . . . .
C12 C -0.3101(8) 0.6639(8) 0.2517(3) 0.0400(15) Uani 1 1 d . . . . .
H10 H -0.345009 0.713004 0.286550 0.048 Uiso 1 1 calc R U . . .
C13 C -0.3977(9) 0.6615(10) 0.2018(4) 0.053(2) Uani 1 1 d . . . . .
H11 H -0.492704 0.710723 0.201634 0.063 Uiso 1 1 calc R U . . .
C14 C -0.3465(9) 0.5875(10) 0.1525(4) 0.053(2) Uani 1 1 d . . . . .
H12 H -0.407113 0.581866 0.118393 0.063 Uiso 1 1 calc R U . . .
C15 C -0.2067(8) 0.5218(9) 0.1530(3) 0.0441(16) Uani 1 1 d . . . . .
H13 H -0.171001 0.472539 0.118317 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0055(8) 0.7129(7) 0.4579(3) 0.0356(14) Uani 1 1 d . . . . .
C17 C 0.0687(8) 0.6650(7) 0.5067(3) 0.0356(14) Uani 1 1 d . . . . .
H14 H 0.138882 0.586575 0.502923 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0456(8) 0.7299(8) 0.5670(3) 0.0401(15) Uani 1 1 d . . . . .
C19 C -0.0746(9) 0.8361(9) 0.5737(3) 0.0455(17) Uani 1 1 d . . . . .
H15 H -0.102641 0.868539 0.612876 0.055 Uiso 1 1 calc R U . . .
C20 C -0.1462(9) 0.8888(9) 0.5255(4) 0.0486(18) Uani 1 1 d . . . . .
H16 H -0.223455 0.960356 0.530911 0.058 Uiso 1 1 calc R U . . .
C21 C -0.1093(8) 0.8392(7) 0.4632(3) 0.0383(15) Uani 1 1 d . . . . .
C22 C 0.1968(10) 0.7470(9) 0.1853(6) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.159882 0.759715 0.225853 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2585(12) 0.8672(11) 0.1578(5) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.264221 0.954745 0.177693 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3088(15) 0.8520(13) 0.1021(6) 0.089(4) Uani 1 1 d . . . . .
H22 H 0.352743 0.931942 0.080333 0.107 Uiso 1 1 calc R U . . .
C25 C 0.3010(16) 0.7193(14) 0.0718(6) 0.089(4) Uani 1 1 d . . . . .
H21 H 0.340728 0.707925 0.031539 0.107 Uiso 1 1 calc R U . . .
C26 C 0.2300(12) 0.6081(11) 0.1065(5) 0.066(2) Uani 1 1 d . . . . .
C27 C 0.2072(12) 0.4651(11) 0.0807(4) 0.064(2) Uani 1 1 d . . . . .
C28 C 0.2458(18) 0.4327(17) 0.0223(5) 0.104(5) Uani 1 1 d . . . . .
H20 H 0.290854 0.501103 -0.005787 0.125 Uiso 1 1 calc R U . . .
C29 C 0.2158(19) 0.2933(16) 0.0054(6) 0.110(5) Uani 1 1 d . . . . .
H19 H 0.245360 0.265898 -0.034401 0.132 Uiso 1 1 calc R U . . .
C30 C 0.1489(15) 0.2009(13) 0.0428(5) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.125330 0.108112 0.030925 0.102 Uiso 1 1 calc R U . . .
C31 C 0.1135(13) 0.2454(12) 0.1017(5) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.063733 0.178787 0.129133 0.084 Uiso 1 1 calc R U . . .
C32 C -0.0411(9) 0.1497(9) 0.2595(3) 0.0447(17) Uani 1 1 d . . . . .
C33 C -0.1112(11) 0.0166(10) 0.2792(4) 0.061(2) Uani 1 1 d . . . . .
H1 H -0.040769 -0.044647 0.302753 0.073 Uiso 1 1 calc R U . . .
H2 H -0.138850 -0.033348 0.243525 0.073 Uiso 1 1 calc R U . . .
H3 H -0.201372 0.037426 0.304666 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5656(12) 0.6777(12) 0.4996(5) 0.071(3) Uani 1 1 d . . . . .
C35 C 0.4535(14) 0.7831(15) 0.5180(6) 0.092(4) Uani 1 1 d . . . . .
H25 H 0.421460 0.841276 0.482203 0.111 Uiso 1 1 calc R U . . .
H26 H 0.495626 0.845455 0.546864 0.111 Uiso 1 1 calc R U . . .
H27 H 0.367053 0.734298 0.537536 0.111 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL2018/3(Sheldrick,2015)
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.952(5) . ?
Ru1 N4 2.034(6) . ?
Ru1 N6 2.045(6) . ?
Ru1 N1 2.068(6) . ?
Ru1 N5 2.070(6) . ?
Ru1 N3 2.070(6) . ?
P1 F5 1.464(12) . ?
P1 F6 1.513(10) . ?
P1 F4 1.541(10) . ?
P1 F1 1.560(9) . ?
P1 F2 1.581(9) . ?
P1 F3 1.603(11) . ?
P2 F7 1.502(8) . ?
P2 F9 1.526(7) . ?
P2 F11 1.538(6) . ?
P2 F8 1.556(9) . ?
P2 F12 1.567(6) . ?
P2 F10 1.573(6) . ?
O1 C18 1.223(9) . ?
O2 C21 1.209(9) . ?
N1 C1 1.361(8) . ?
N1 C5 1.363(9) . ?
N2 C10 1.340(8) . ?
N2 C6 1.358(8) . ?
N3 C15 1.334(9) . ?
N3 C11 1.363(8) . ?
N4 C22 1.231(11) . ?
N4 C26 1.425(12) . ?
N5 C31 1.289(11) . ?
N5 C27 1.372(11) . ?
N6 C32 1.110(9) . ?
N7 C34 1.133(14) . ?
C1 C2 1.367(10) . ?
C1 H4 0.9500 . ?
C2 C3 1.376(11) . ?
C2 H5 0.9500 . ?
C3 C4 1.371(10) . ?
C3 H6 0.9500 . ?
C4 C5 1.395(10) . ?
C4 H7 0.9500 . ?
C5 C6 1.466(9) . ?
C6 C7 1.378(9) . ?
C7 C8 1.407(9) . ?
C7 H8 0.9500 . ?
C8 C9 1.385(9) . ?
C8 C16 1.483(9) . ?
C9 C10 1.391(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.465(9) . ?
C11 C12 1.387(9) . ?
C12 C13 1.379(11) . ?
C12 H10 0.9500 . ?
C13 C14 1.370(12) . ?
C13 H11 0.9500 . ?
C14 C15 1.370(11) . ?
C14 H12 0.9500 . ?
C15 H13 0.9500 . ?
C16 C17 1.336(10) . ?
C16 C21 1.477(10) . ?
C17 C18 1.490(9) . ?
C17 H14 0.9500 . ?
C18 C19 1.441(11) . ?
C19 C20 1.325(11) . ?
C19 H15 0.9500 . ?
C20 C21 1.491(10) . ?
C20 H16 0.9500 . ?
C22 C23 1.365(13) . ?
C22 H24 0.9500 . ?
C23 C24 1.301(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.441(18) . ?
C24 H22 0.9500 . ?
C25 C26 1.405(14) . ?
C25 H21 0.9500 . ?
C26 C27 1.500(14) . ?
C27 C28 1.363(15) . ?
C28 C29 1.408(18) . ?
C28 H20 0.9500 . ?
C29 C30 1.300(18) . ?
C29 H19 0.9500 . ?
C30 C31 1.400(15) . ?
C30 H18 0.9500 . ?
C31 H17 0.9500 . ?
C32 C33 1.445(11) . ?
C33 H1 0.9800 . ?
C33 H2 0.9800 . ?
C33 H3 0.9800 . ?
C34 C35 1.437(16) . ?
C35 H25 0.9800 . ?
C35 H26 0.9800 . ?
C35 H27 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 N4 94.0(2) . . ?
N2 Ru1 N6 91.1(2) . . ?
N4 Ru1 N6 174.5(3) . . ?
N2 Ru1 N1 79.3(2) . . ?
N4 Ru1 N1 91.4(2) . . ?
N6 Ru1 N1 91.3(2) . . ?
N2 Ru1 N5 175.9(2) . . ?
N4 Ru1 N5 81.9(3) . . ?
N6 Ru1 N5 92.9(2) . . ?
N1 Ru1 N5 100.3(2) . . ?
N2 Ru1 N3 79.5(2) . . ?
N4 Ru1 N3 89.9(2) . . ?
N6 Ru1 N3 89.3(2) . . ?
N1 Ru1 N3 158.8(2) . . ?
N5 Ru1 N3 100.8(2) . . ?
F5 P1 F6 92.6(11) . . ?
F5 P1 F4 90.0(11) . . ?
F6 P1 F4 176.5(9) . . ?
F5 P1 F1 92.0(10) . . ?
F6 P1 F1 82.4(7) . . ?
F4 P1 F1 95.1(7) . . ?
F5 P1 F2 95.9(10) . . ?
F6 P1 F2 94.5(7) . . ?
F4 P1 F2 87.6(6) . . ?
F1 P1 F2 171.6(7) . . ?
F5 P1 F3 178.0(11) . . ?
F6 P1 F3 85.4(9) . . ?
F4 P1 F3 92.0(8) . . ?
F1 P1 F3 87.7(8) . . ?
F2 P1 F3 84.3(7) . . ?
F7 P2 F9 91.8(8) . . ?
F7 P2 F11 93.8(8) . . ?
F9 P2 F11 174.3(7) . . ?
F7 P2 F8 178.3(9) . . ?
F9 P2 F8 89.4(8) . . ?
F11 P2 F8 85.0(7) . . ?
F7 P2 F12 91.8(6) . . ?
F9 P2 F12 93.6(4) . . ?
F11 P2 F12 87.3(4) . . ?
F8 P2 F12 89.3(5) . . ?
F7 P2 F10 89.3(6) . . ?
F9 P2 F10 86.7(4) . . ?
F11 P2 F10 92.4(3) . . ?
F8 P2 F10 89.6(5) . . ?
F12 P2 F10 178.9(5) . . ?
C1 N1 C5 118.5(6) . . ?
C1 N1 Ru1 127.8(5) . . ?
C5 N1 Ru1 113.6(4) . . ?
C10 N2 C6 121.2(5) . . ?
C10 N2 Ru1 119.5(4) . . ?
C6 N2 Ru1 119.3(4) . . ?
C15 N3 C11 118.7(6) . . ?
C15 N3 Ru1 128.5(5) . . ?
C11 N3 Ru1 112.7(4) . . ?
C22 N4 C26 113.5(8) . . ?
C22 N4 Ru1 134.3(7) . . ?
C26 N4 Ru1 112.3(6) . . ?
C31 N5 C27 115.8(8) . . ?
C31 N5 Ru1 128.7(7) . . ?
C27 N5 Ru1 115.5(6) . . ?
C32 N6 Ru1 175.6(6) . . ?
N1 C1 C2 121.7(7) . . ?
N1 C1 H4 119.1 . . ?
C2 C1 H4 119.1 . . ?
C1 C2 C3 119.8(7) . . ?
C1 C2 H5 120.1 . . ?
C3 C2 H5 120.1 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H6 120.2 . . ?
C2 C3 H6 120.2 . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 H7 120.4 . . ?
C5 C4 H7 120.4 . . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 123.8(6) . . ?
N2 C6 C7 120.0(6) . . ?
N2 C6 C5 112.6(6) . . ?
C7 C6 C5 127.4(6) . . ?
C6 C7 C8 120.0(6) . . ?
C6 C7 H8 120.0 . . ?
C8 C7 H8 120.0 . . ?
C9 C8 C7 118.5(6) . . ?
C9 C8 C16 121.9(6) . . ?
C7 C8 C16 119.6(6) . . ?
C8 C9 C10 119.5(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 120.8(6) . . ?
N2 C10 C11 112.6(5) . . ?
C9 C10 C11 126.5(6) . . ?
N3 C11 C12 120.8(6) . . ?
N3 C11 C10 115.7(6) . . ?
C12 C11 C10 123.5(6) . . ?
C13 C12 C11 119.2(7) . . ?
C13 C12 H10 120.4 . . ?
C11 C12 H10 120.4 . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 H11 120.3 . . ?
C12 C13 H11 120.3 . . ?
C13 C14 C15 119.1(7) . . ?
C13 C14 H12 120.5 . . ?
C15 C14 H12 120.5 . . ?
N3 C15 C14 122.7(7) . . ?
N3 C15 H13 118.7 . . ?
C14 C15 H13 118.7 . . ?
C17 C16 C21 118.6(6) . . ?
C17 C16 C8 122.4(6) . . ?
C21 C16 C8 119.0(6) . . ?
C16 C17 C18 122.5(6) . . ?
C16 C17 H14 118.7 . . ?
C18 C17 H14 118.7 . . ?
O1 C18 C19 122.4(7) . . ?
O1 C18 C17 120.0(7) . . ?
C19 C18 C17 117.6(6) . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H15 119.8 . . ?
C18 C19 H15 119.8 . . ?
C19 C20 C21 122.1(7) . . ?
C19 C20 H16 119.0 . . ?
C21 C20 H16 119.0 . . ?
O2 C21 C16 123.3(7) . . ?
O2 C21 C20 119.4(7) . . ?
C16 C21 C20 117.3(6) . . ?
N4 C22 C23 132.8(12) . . ?
N4 C22 H24 113.6 . . ?
C23 C22 H24 113.6 . . ?
C24 C23 C22 114.4(11) . . ?
C24 C23 H23 122.8 . . ?
C22 C23 H23 122.8 . . ?
C23 C24 C25 123.0(10) . . ?
C23 C24 H22 118.5 . . ?
C25 C24 H22 118.5 . . ?
C26 C25 C24 114.8(11) . . ?
C26 C25 H21 122.6 . . ?
C24 C25 H21 122.6 . . ?
C25 C26 N4 121.4(10) . . ?
C25 C26 C27 121.4(10) . . ?
N4 C26 C27 117.2(8) . . ?
C28 C27 N5 122.6(10) . . ?
C28 C27 C26 124.4(10) . . ?
N5 C27 C26 113.0(8) . . ?
C27 C28 C29 117.0(11) . . ?
C27 C28 H20 121.5 . . ?
C29 C28 H20 121.5 . . ?
C30 C29 C28 121.9(11) . . ?
C30 C29 H19 119.1 . . ?
C28 C29 H19 119.1 . . ?
C29 C30 C31 116.4(11) . . ?
C29 C30 H18 121.8 . . ?
C31 C30 H18 121.8 . . ?
N5 C31 C30 126.2(11) . . ?
N5 C31 H17 116.9 . . ?
C30 C31 H17 116.9 . . ?
N6 C32 C33 175.6(9) . . ?
C32 C33 H1 109.5 . . ?
C32 C33 H2 109.5 . . ?
H1 C33 H2 109.5 . . ?
C32 C33 H3 109.5 . . ?
H1 C33 H3 109.5 . . ?
H2 C33 H3 109.5 . . ?
N7 C34 C35 177.0(15) . . ?
C34 C35 H25 109.5 . . ?
C34 C35 H26 109.5 . . ?
H25 C35 H26 109.5 . . ?
C34 C35 H27 109.5 . . ?
H25 C35 H27 109.5 . . ?
H26 C35 H27 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
C5 N1 C1 C2 -2.4(10) . . . . ?
Ru1 N1 C1 C2 177.9(5) . . . . ?
N1 C1 C2 C3 1.1(12) . . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C1 N1 C5 C4 2.7(9) . . . . ?
Ru1 N1 C5 C4 -177.6(5) . . . . ?
C1 N1 C5 C6 -178.3(6) . . . . ?
Ru1 N1 C5 C6 1.5(7) . . . . ?
C3 C4 C5 N1 -1.7(10) . . . . ?
C3 C4 C5 C6 179.3(7) . . . . ?
C10 N2 C6 C7 -0.9(9) . . . . ?
Ru1 N2 C6 C7 177.2(5) . . . . ?
C10 N2 C6 C5 -178.3(5) . . . . ?
Ru1 N2 C6 C5 -0.3(7) . . . . ?
N1 C5 C6 N2 -0.8(8) . . . . ?
C4 C5 C6 N2 178.2(6) . . . . ?
N1 C5 C6 C7 -178.0(6) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
N2 C6 C7 C8 1.1(9) . . . . ?
C5 C6 C7 C8 178.1(6) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C6 C7 C8 C16 179.8(6) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C16 C8 C9 C10 179.3(6) . . . . ?
C6 N2 C10 C9 0.0(9) . . . . ?
Ru1 N2 C10 C9 -178.1(5) . . . . ?
C6 N2 C10 C11 177.6(5) . . . . ?
Ru1 N2 C10 C11 -0.5(7) . . . . ?
C8 C9 C10 N2 0.7(9) . . . . ?
C8 C9 C10 C11 -176.5(6) . . . . ?
C15 N3 C11 C12 -1.6(10) . . . . ?
Ru1 N3 C11 C12 176.2(5) . . . . ?
C15 N3 C11 C10 179.2(6) . . . . ?
Ru1 N3 C11 C10 -3.1(7) . . . . ?
N2 C10 C11 N3 2.5(8) . . . . ?
C9 C10 C11 N3 179.9(6) . . . . ?
N2 C10 C11 C12 -176.8(6) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
N3 C11 C12 C13 0.6(11) . . . . ?
C10 C11 C12 C13 179.8(7) . . . . ?
C11 C12 C13 C14 1.4(12) . . . . ?
C12 C13 C14 C15 -2.3(13) . . . . ?
C11 N3 C15 C14 0.6(11) . . . . ?
Ru1 N3 C15 C14 -176.8(6) . . . . ?
C13 C14 C15 N3 1.4(13) . . . . ?
C9 C8 C16 C17 153.6(7) . . . . ?
C7 C8 C16 C17 -26.6(10) . . . . ?
C9 C8 C16 C21 -28.2(9) . . . . ?
C7 C8 C16 C21 151.6(6) . . . . ?
C21 C16 C17 C18 2.8(10) . . . . ?
C8 C16 C17 C18 -179.0(6) . . . . ?
C16 C17 C18 O1 -173.0(7) . . . . ?
C16 C17 C18 C19 7.7(10) . . . . ?
O1 C18 C19 C20 170.9(8) . . . . ?
C17 C18 C19 C20 -9.8(11) . . . . ?
C18 C19 C20 C21 1.5(13) . . . . ?
C17 C16 C21 O2 166.9(7) . . . . ?
C8 C16 C21 O2 -11.3(11) . . . . ?
C17 C16 C21 C20 -11.0(10) . . . . ?
C8 C16 C21 C20 170.8(6) . . . . ?
C19 C20 C21 O2 -168.9(8) . . . . ?
C19 C20 C21 C16 9.1(12) . . . . ?
C26 N4 C22 C23 -2.1(15) . . . . ?
Ru1 N4 C22 C23 176.4(9) . . . . ?
N4 C22 C23 C24 0.4(18) . . . . ?
C22 C23 C24 C25 -0.3(19) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 N4 -3.8(17) . . . . ?
C24 C25 C26 C27 177.5(11) . . . . ?
C22 N4 C26 C25 3.8(14) . . . . ?
Ru1 N4 C26 C25 -175.0(9) . . . . ?
C22 N4 C26 C27 -177.4(9) . . . . ?
Ru1 N4 C26 C27 3.7(11) . . . . ?
C31 N5 C27 C28 -2.8(16) . . . . ?
Ru1 N5 C27 C28 178.7(11) . . . . ?
C31 N5 C27 C26 177.0(9) . . . . ?
Ru1 N5 C27 C26 -1.4(11) . . . . ?
C25 C26 C27 C28 -3.0(19) . . . . ?
N4 C26 C27 C28 178.3(12) . . . . ?
C25 C26 C27 N5 177.2(10) . . . . ?
N4 C26 C27 N5 -1.5(13) . . . . ?
N5 C27 C28 C29 0(2) . . . . ?
C26 C27 C28 C29 -179.7(13) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C27 N5 C31 C30 3.2(16) . . . . ?
Ru1 N5 C31 C30 -178.6(9) . . . . ?
C29 C30 C31 N5 -1(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, ether'
####################################################################### 
# 
# 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_sampler3
_database_code_depnum_ccdc_archive 'CCDC 2059559'
loop_
_audit_author_name
_audit_author_address
'Tsugiko Takase'
;Fukushima University
Japan
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H26 N6 O2 Ru, 0.5(H2 O), 2(F6 P), 0.25(O), 0.25(C H4 O)'
_chemical_formula_sum            'C33.25 H28 F12 N6 O3 P2 Ru'
_chemical_formula_weight         950.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   12.4452(2)
_cell_length_b                   12.9054(2)
_cell_length_c                   49.4032(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.6880(10)
_cell_angle_gamma                90
_cell_volume                     7925.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29325
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.6260
_cell_measurement_theta_min      2.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            45972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Rigaku Mercury area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50   28.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50   28.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50   28.00    --  -25.00  45.00 180.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321609000
_diffrn_orient_matrix_UB_12      0.0246586000
_diffrn_orient_matrix_UB_13      -0.0095766000
_diffrn_orient_matrix_UB_21      0.0334309000
_diffrn_orient_matrix_UB_22      0.0205679000
_diffrn_orient_matrix_UB_23      0.0107197000
_diffrn_orient_matrix_UB_31      0.0331836000
_diffrn_orient_matrix_UB_32      -0.0446097000
_diffrn_orient_matrix_UB_33      -0.0003495000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9368
_reflns_number_total             11354
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11354
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+40.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 P2-F10 \\sim P2-F8A
 with sigma of 0.02
 P1-F4 \\sim P1-F5A
 with sigma of 0.02
 P2-F7 \\sim P2-F10A
 with sigma of 0.02
 P1-F1 \\sim P1-F3A
 with sigma of 0.02
 P2-F9 \\sim P2-F7A
 with sigma of 0.02
 P1-F6 \\sim P1-F1A
 with sigma of 0.02
 P2-F8 \\sim P2-F9A
 with sigma of 0.02
 P1-F3 \\sim P1-F6A
 with sigma of 0.02
 P1-F2 \\sim P1-F4A
 with sigma of 0.02
 P1-F5 \\sim P1-F2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P2 \\sim F10 \\sim F7 \\sim F11 \\sim F9 \\sim F8 \\sim F12 \\sim F9A \\sim F7A
\\sim F10A \\sim F8A: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
F12A \\sim P2 \\sim F10 \\sim F7 \\sim F11 \\sim F9 \\sim F8 \\sim F12 \\sim
F10A \\sim F8A \\sim F7A \\sim F9A \\sim F11A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F5A \\sim P1 \\sim F2A \\sim F3A \\sim F6A \\sim F4A \\sim F1A \\sim F3 \\sim
F5 \\sim F1 \\sim F2 \\sim F6 \\sim F4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 F6A, P1, F3, F5A, F4, F2A, F3A, F5, F6, F4A, F2, F1, F1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, P2, F10, F8A, F9A, F7A, F12A, F11, F11A, F8, F10A, F12, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5) F10(0.5) F7(0.5) F11(0.5) F9(0.5)
 F8(0.5) F12(0.5) F10A(0.5) F8A(0.5) F7A(0.5) F9A(0.5) F12A(0.5) F11A(0.5)
 O4(0.25) F6(0.5) F4(0.5) F1(0.5) F5(0.5) F3(0.5) F2(0.5) F6A(0.5) F4A(0.5)
 F2A(0.5) F5A(0.5) F3A(0.5) F1A(0.5) O3(0.25) H3A(0.25) C34(0.25) H34A(0.25)
 H34B(0.25) H34C(0.25)
6.a Free rotating group:
 O5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C12(H12), C14(H14), C31(H31), C17(H17), C20(H20), C5(H5), C18(H18),
 C22(H22), C10(H10), C24(H24), C19(H19), C23(H23), C9(H9), C4(H4), C29(H29),
 C2(H2A), C3(H3), C7(H7), C8(H8), C28(H28)
6.c Tetrahedral OH refined with riding coordinates:
 O3(H3A)
6.d Idealised Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
6.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
6.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.44702(3) 0.47455(3) 0.59579(2) 0.03468(12) Uani 1 1 d . . . . .
N5 N 0.3231(3) 0.3981(3) 0.61462(8) 0.0367(8) Uani 1 1 d . . . . .
N4 N 0.5976(3) 0.5401(3) 0.59115(8) 0.0389(9) Uani 1 1 d . . . . .
N2 N 0.3829(3) 0.4914(3) 0.55636(8) 0.0408(9) Uani 1 1 d . . . . .
N1 N 0.4974(3) 0.3399(3) 0.57860(8) 0.0392(9) Uani 1 1 d . . . . .
N3 N 0.5129(3) 0.4528(3) 0.63240(7) 0.0329(8) Uani 1 1 d . . . . .
N6 N 0.3931(3) 0.6135(3) 0.60960(8) 0.0414(9) Uani 1 1 d . . . . .
O2 O 0.6520(4) 0.2643(4) 0.77139(9) 0.0711(13) Uani 1 1 d . . . . .
H2 H 0.610117 0.224516 0.763415 0.107 Uiso 1 1 calc R U . . .
C16 C 0.6630(4) 0.5349(4) 0.61401(10) 0.0394(10) Uani 1 1 d . . . . .
O1 O 0.7033(6) 0.6159(4) 0.70945(10) 0.097(2) Uani 1 1 d . . . . .
H1 H 0.747518 0.654661 0.716954 0.146 Uiso 1 1 calc R U . . .
C21 C 0.3476(4) 0.3727(4) 0.64113(9) 0.0365(9) Uani 1 1 d . . . . .
C15 C 0.4543(4) 0.4089(4) 0.65153(9) 0.0355(9) Uani 1 1 d . . . . .
C26 C 0.6410(4) 0.4433(5) 0.71322(10) 0.0458(12) Uani 1 1 d . . . . .
C11 C 0.6129(4) 0.4906(4) 0.63789(9) 0.0370(10) Uani 1 1 d . . . . .
C13 C 0.5965(4) 0.4461(4) 0.68475(10) 0.0426(11) Uani 1 1 d . . . . .
C25 C 0.2264(4) 0.3696(4) 0.60402(11) 0.0446(11) Uani 1 1 d . . . . .
H25 H 0.208374 0.386330 0.586072 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6565(4) 0.4881(4) 0.66415(10) 0.0422(11) Uani 1 1 d . . . . .
H12 H 0.725200 0.513991 0.668081 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4948(4) 0.4052(4) 0.67819(10) 0.0423(11) Uani 1 1 d . . . . .
H14 H 0.454403 0.375712 0.691564 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4021(5) 0.4105(5) 0.53950(11) 0.0537(14) Uani 1 1 d . . . . .
C31 C 0.6260(5) 0.3560(5) 0.72879(11) 0.0531(13) Uani 1 1 d . . . . .
H31 H 0.589148 0.299470 0.721260 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7690(4) 0.5678(5) 0.61436(12) 0.0508(12) Uani 1 1 d . . . . .
H17 H 0.812790 0.562585 0.630071 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6371(5) 0.5816(5) 0.56889(10) 0.0509(13) Uani 1 1 d . . . . .
H20 H 0.592570 0.586146 0.553290 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5568(4) 0.2674(4) 0.59110(13) 0.0511(13) Uani 1 1 d . . . . .
H5 H 0.579276 0.277919 0.609111 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8085(5) 0.6085(5) 0.59094(13) 0.0611(16) Uani 1 1 d . . . . .
H18 H 0.879892 0.629416 0.590528 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2772(4) 0.3179(4) 0.65629(11) 0.0481(12) Uani 1 1 d . . . . .
H22 H 0.296189 0.300292 0.674134 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4673(5) 0.3264(5) 0.55203(11) 0.0519(13) Uani 1 1 d . . . . .
C10 C 0.3287(5) 0.5726(5) 0.54622(11) 0.0562(14) Uani 1 1 d . . . . .
H10 H 0.316276 0.628679 0.557498 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6655(5) 0.3517(5) 0.75574(11) 0.0556(14) Uani 1 1 d . . . . .
C24 C 0.1527(4) 0.3165(5) 0.61866(12) 0.0529(13) Uani 1 1 d . . . . .
H24 H 0.085869 0.299397 0.610688 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7404(5) 0.6177(5) 0.56811(12) 0.0570(15) Uani 1 1 d . . . . .
H19 H 0.764499 0.648098 0.552430 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1777(5) 0.2891(5) 0.64485(12) 0.0546(14) Uani 1 1 d . . . . .
H23 H 0.129199 0.251902 0.654823 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3689(5) 0.6919(5) 0.61775(13) 0.0558(14) Uani 1 1 d . . . . .
C9 C 0.2900(6) 0.5767(7) 0.51949(13) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.252135 0.634505 0.513097 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5866(5) 0.1770(5) 0.57851(15) 0.0638(16) Uani 1 1 d . . . . .
H4 H 0.626973 0.127300 0.588051 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7185(6) 0.4366(7) 0.76686(13) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.744276 0.434854 0.784830 0.089 Uiso 1 1 calc R U . . .
O5 O 0.4900(13) 0.1308(8) 0.7562(3) 0.086(4) Uiso 0.5 1 d G . P A -1
H5A H 0.458575 0.134644 0.740601 0.128 Uiso 0.5 1 d G U P A -1
H5B H 0.496416 0.066319 0.759268 0.128 Uiso 0.5 1 d G U P A -1
C2 C 0.4964(6) 0.2361(6) 0.53865(14) 0.0691(18) Uani 1 1 d . . . . .
H2A H 0.475040 0.226457 0.520532 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5565(6) 0.1616(6) 0.55216(16) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.576170 0.101333 0.543326 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6940(6) 0.5284(6) 0.72445(13) 0.0702(19) Uani 1 1 d . . . . .
C7 C 0.3647(7) 0.4121(7) 0.51243(13) 0.083(2) Uani 1 1 d . . . . .
H7 H 0.378248 0.356798 0.501024 0.099 Uiso 1 1 calc R U . . .
C8 C 0.3074(7) 0.4967(8) 0.50285(14) 0.092(3) Uani 1 1 d . . . . .
H8 H 0.280812 0.498539 0.484941 0.111 Uiso 1 1 calc R U . . .
C28 C 0.7333(7) 0.5225(7) 0.75175(14) 0.085(3) Uani 1 1 d . . . . .
H28 H 0.770038 0.578716 0.759466 0.102 Uiso 1 1 calc R U . . .
C33 C 0.3389(7) 0.7940(6) 0.62717(19) 0.091(3) Uani 1 1 d . . . . .
H33A H 0.314788 0.835706 0.611976 0.137 Uiso 1 1 calc R U . . .
H33B H 0.400073 0.826319 0.636230 0.137 Uiso 1 1 calc R U . . .
H33C H 0.282020 0.787581 0.639534 0.137 Uiso 1 1 calc R U . . .
P2 P 0.5712(2) 0.09315(19) 0.66384(5) 0.0892(7) Uani 1 1 d D U . . .
F10 F 0.648(2) 0.040(2) 0.6832(5) 0.215(8) Uani 0.5 1 d D U P B 1
F7 F 0.6365(15) 0.1970(13) 0.6649(5) 0.161(7) Uani 0.5 1 d D U P B 1
F11 F 0.511(2) 0.1458(15) 0.6869(4) 0.167(7) Uani 0.5 1 d . U P B 1
F9 F 0.4885(9) 0.1545(9) 0.6449(3) 0.108(3) Uani 0.5 1 d D U P B 1
F8 F 0.4962(15) -0.0022(11) 0.6611(5) 0.153(5) Uani 0.5 1 d D U P B 1
F12 F 0.6406(18) 0.0712(14) 0.6389(4) 0.146(5) Uani 0.5 1 d . U P B 1
F10A F 0.597(2) 0.2027(12) 0.6530(5) 0.190(8) Uani 0.5 1 d D U P B 2
F8A F 0.609(2) 0.1310(16) 0.6919(3) 0.157(6) Uani 0.5 1 d D U P B 2
F7A F 0.5299(18) 0.0460(19) 0.6367(3) 0.182(6) Uani 0.5 1 d D U P B 2
F9A F 0.575(2) -0.0169(10) 0.6756(4) 0.161(6) Uani 0.5 1 d D U P B 2
F12A F 0.6836(15) 0.0536(15) 0.6569(5) 0.164(6) Uani 0.5 1 d . U P B 2
F11A F 0.4549(14) 0.112(2) 0.6725(5) 0.198(7) Uani 0.5 1 d . U P B 2
O4 O 0.481(2) 0.9654(17) 0.7254(5) 0.096(7) Uani 0.25 1 d . . P C -1
P1 P 0.04334(19) 0.64182(17) 0.45505(4) 0.0782(6) Uani 1 1 d D U . . .
F6 F 0.012(2) 0.7395(14) 0.4374(4) 0.117(6) Uani 0.5 1 d D U P D 1
F4 F -0.0105(19) 0.5764(13) 0.4322(4) 0.159(7) Uani 0.5 1 d D U P D 1
F1 F 0.1600(12) 0.6453(18) 0.4430(4) 0.144(5) Uani 0.5 1 d D U P D 1
F5 F 0.0913(11) 0.5354(9) 0.4651(3) 0.128(4) Uani 0.5 1 d D U P D 1
F3 F 0.0888(15) 0.6963(12) 0.4798(3) 0.122(5) Uani 0.5 1 d D U P D 1
F2 F -0.0753(14) 0.674(2) 0.4619(5) 0.193(7) Uani 0.5 1 d D U P D 1
F6A F 0.1618(12) 0.6747(16) 0.4589(5) 0.163(7) Uani 0.5 1 d D U P D 2
F4A F 0.0338(13) 0.5789(11) 0.4822(2) 0.135(4) Uani 0.5 1 d D U P D 2
F2A F 0.0511(19) 0.5616(16) 0.4321(5) 0.176(8) Uani 0.5 1 d D U P D 2
F5A F -0.0716(10) 0.6053(12) 0.4574(5) 0.130(5) Uani 0.5 1 d D U P D 2
F3A F 0.040(2) 0.7190(16) 0.4311(4) 0.117(6) Uani 0.5 1 d D U P D 2
F1A F 0.0304(19) 0.7448(11) 0.4737(3) 0.151(6) Uani 0.5 1 d D U P D 2
O3 O 0.478(2) 0.757(2) 0.7407(5) 0.109(8) Uiso 0.25 1 d . . P E -2
H3A H 0.504027 0.815407 0.741161 0.164 Uiso 0.25 1 calc R U P E -2
C34 C 0.438(5) 0.733(5) 0.7127(11) 0.17(2) Uiso 0.25 1 d . . P E -2
H34A H 0.497684 0.716227 0.701882 0.248 Uiso 0.25 1 calc R U P E -2
H34B H 0.400741 0.792135 0.705058 0.248 Uiso 0.25 1 calc R U P E -2
H34C H 0.389621 0.675080 0.712933 0.248 Uiso 0.25 1 calc R 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 N5 2.086(4) . ?
Ru1 N4 2.078(4) . ?
Ru1 N2 2.081(4) . ?
Ru1 N1 2.045(4) . ?
Ru1 N3 1.970(4) . ?
Ru1 N6 2.043(4) . ?
N5 C21 1.370(6) . ?
N5 C25 1.341(6) . ?
N4 C16 1.362(6) . ?
N4 C20 1.337(6) . ?
N2 C6 1.364(7) . ?
N2 C10 1.332(7) . ?
N1 C5 1.327(7) . ?
N1 C1 1.359(7) . ?
N3 C15 1.346(6) . ?
N3 C11 1.352(6) . ?
N6 C32 1.135(7) . ?
O2 H2 0.8200 . ?
O2 C30 1.382(7) . ?
C16 C11 1.475(7) . ?
C16 C17 1.385(7) . ?
O1 H1 0.8200 . ?
O1 C27 1.358(8) . ?
C21 C15 1.477(6) . ?
C21 C22 1.375(7) . ?
C15 C14 1.389(6) . ?
C26 C13 1.487(7) . ?
C26 C31 1.382(8) . ?
C26 C27 1.383(8) . ?
C11 C12 1.383(6) . ?
C13 C12 1.399(7) . ?
C13 C14 1.396(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.377(8) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C6 C1 1.474(9) . ?
C6 C7 1.396(8) . ?
C31 H31 0.9300 . ?
C31 C30 1.398(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(7) . ?
C1 C2 1.395(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(8) . ?
C30 C29 1.380(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.363(8) . ?
C19 H19 0.9300 . ?
C23 H23 0.9300 . ?
C32 C33 1.453(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.343(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.353(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.353(10) . ?
O5 H5A 0.8489 . ?
O5 H5B 0.8496 . ?
C2 H2A 0.9300 . ?
C2 C3 1.372(10) . ?
C3 H3 0.9300 . ?
C27 C28 1.415(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(11) . ?
C8 H8 0.9300 . ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
P2 F10 1.489(12) . ?
P2 F7 1.567(13) . ?
P2 F11 1.552(16) . ?
P2 F9 1.573(9) . ?
P2 F8 1.546(12) . ?
P2 F12 1.564(15) . ?
P2 F10A 1.551(13) . ?
P2 F8A 1.522(11) . ?
P2 F7A 1.539(12) . ?
P2 F9A 1.534(12) . ?
P2 F12A 1.543(16) . ?
P2 F11A 1.547(17) . ?
P1 F6 1.572(14) . ?
P1 F4 1.538(12) . ?
P1 F1 1.595(14) . ?
P1 F5 1.568(10) . ?
P1 F3 1.497(11) . ?
P1 F2 1.585(15) . ?
P1 F6A 1.537(13) . ?
P1 F4A 1.578(10) . ?
P1 F2A 1.543(14) . ?
P1 F5A 1.516(12) . ?
P1 F3A 1.547(14) . ?
P1 F1A 1.630(13) . ?
O3 H3A 0.8200 . ?
O3 C34 1.48(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
N4 Ru1 N5 158.58(15) . . ?
N4 Ru1 N2 99.33(16) . . ?
N2 Ru1 N5 102.00(15) . . ?
N1 Ru1 N5 91.76(16) . . ?
N1 Ru1 N4 90.24(16) . . ?
N1 Ru1 N2 79.14(17) . . ?
N3 Ru1 N5 78.93(15) . . ?
N3 Ru1 N4 79.67(15) . . ?
N3 Ru1 N2 176.92(16) . . ?
N3 Ru1 N1 97.93(16) . . ?
N3 Ru1 N6 86.99(16) . . ?
N6 Ru1 N5 90.28(16) . . ?
N6 Ru1 N4 89.54(16) . . ?
N6 Ru1 N2 95.92(16) . . ?
N6 Ru1 N1 174.96(16) . . ?
C21 N5 Ru1 113.8(3) . . ?
C25 N5 Ru1 128.6(3) . . ?
C25 N5 C21 117.6(4) . . ?
C16 N4 Ru1 113.3(3) . . ?
C20 N4 Ru1 128.5(4) . . ?
C20 N4 C16 118.2(4) . . ?
C6 N2 Ru1 114.9(4) . . ?
C10 N2 Ru1 126.8(4) . . ?
C10 N2 C6 118.2(5) . . ?
C5 N1 Ru1 125.5(4) . . ?
C5 N1 C1 118.7(5) . . ?
C1 N1 Ru1 115.7(4) . . ?
C15 N3 Ru1 119.2(3) . . ?
C15 N3 C11 122.3(4) . . ?
C11 N3 Ru1 118.2(3) . . ?
C32 N6 Ru1 176.1(5) . . ?
C30 O2 H2 109.5 . . ?
N4 C16 C11 115.1(4) . . ?
N4 C16 C17 121.8(5) . . ?
C17 C16 C11 123.2(5) . . ?
C27 O1 H1 109.5 . . ?
N5 C21 C15 114.4(4) . . ?
N5 C21 C22 121.6(4) . . ?
C22 C21 C15 123.9(4) . . ?
N3 C15 C21 113.4(4) . . ?
N3 C15 C14 119.7(4) . . ?
C14 C15 C21 126.8(4) . . ?
C31 C26 C13 119.5(5) . . ?
C31 C26 C27 119.9(5) . . ?
C27 C26 C13 120.6(5) . . ?
N3 C11 C16 113.5(4) . . ?
N3 C11 C12 119.8(4) . . ?
C12 C11 C16 126.7(4) . . ?
C12 C13 C26 120.6(4) . . ?
C14 C13 C26 120.3(5) . . ?
C14 C13 C12 119.1(4) . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C24 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N2 C6 C1 114.6(5) . . ?
N2 C6 C7 120.9(6) . . ?
C7 C6 C1 124.5(6) . . ?
C26 C31 H31 119.6 . . ?
C26 C31 C30 120.8(6) . . ?
C30 C31 H31 119.6 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
N4 C20 H20 118.6 . . ?
N4 C20 C19 122.8(5) . . ?
C19 C20 H20 118.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.8(6) . . ?
C4 C5 H5 118.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
N1 C1 C6 115.6(5) . . ?
N1 C1 C2 119.9(6) . . ?
C2 C1 C6 124.5(6) . . ?
N2 C10 H10 118.8 . . ?
N2 C10 C9 122.4(6) . . ?
C9 C10 H10 118.8 . . ?
O2 C30 C31 121.3(6) . . ?
C29 C30 O2 119.6(5) . . ?
C29 C30 C31 119.2(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.8 . . ?
N6 C32 C33 177.8(8) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(7) . . ?
C8 C9 H9 120.1 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
H5A O5 H5B 104.7 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
O1 C27 C26 119.5(5) . . ?
O1 C27 C28 122.0(6) . . ?
C26 C27 C28 118.5(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C29 C28 C27 121.3(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F10 P2 F7 93.2(14) . . ?
F10 P2 F11 92.9(14) . . ?
F10 P2 F9 176.3(14) . . ?
F10 P2 F8 93.3(13) . . ?
F10 P2 F12 93.4(13) . . ?
F7 P2 F9 85.0(8) . . ?
F11 P2 F7 82.5(13) . . ?
F11 P2 F9 83.7(11) . . ?
F11 P2 F12 164.4(11) . . ?
F8 P2 F7 173.4(10) . . ?
F8 P2 F11 95.7(12) . . ?
F8 P2 F9 88.5(9) . . ?
F8 P2 F12 98.1(11) . . ?
F12 P2 F7 82.9(13) . . ?
F12 P2 F9 89.5(9) . . ?
F8A P2 F10A 87.7(11) . . ?
F8A P2 F7A 175.0(13) . . ?
F8A P2 F9A 87.1(11) . . ?
F8A P2 F12A 93.7(13) . . ?
F8A P2 F11A 87.2(11) . . ?
F7A P2 F10A 97.4(13) . . ?
F7A P2 F12A 86.9(11) . . ?
F7A P2 F11A 91.3(12) . . ?
F9A P2 F10A 165.9(15) . . ?
F9A P2 F7A 88.1(12) . . ?
F9A P2 F12A 76.3(12) . . ?
F9A P2 F11A 93.1(14) . . ?
F12A P2 F10A 91.0(14) . . ?
F12A P2 F11A 169.3(14) . . ?
F11A P2 F10A 99.8(15) . . ?
F6 P1 F1 88.6(12) . . ?
F6 P1 F2 72.6(13) . . ?
F4 P1 F6 86.9(12) . . ?
F4 P1 F1 96.6(12) . . ?
F4 P1 F5 84.1(8) . . ?
F4 P1 F2 85.5(13) . . ?
F5 P1 F6 163.3(11) . . ?
F5 P1 F1 78.6(11) . . ?
F5 P1 F2 120.5(11) . . ?
F3 P1 F6 98.6(11) . . ?
F3 P1 F4 172.6(13) . . ?
F3 P1 F1 88.6(9) . . ?
F3 P1 F5 91.8(8) . . ?
F3 P1 F2 91.4(12) . . ?
F2 P1 F1 160.9(13) . . ?
F6A P1 F4A 98.4(10) . . ?
F6A P1 F2A 100.6(13) . . ?
F6A P1 F3A 84.6(13) . . ?
F6A P1 F1A 79.9(11) . . ?
F4A P1 F1A 85.7(8) . . ?
F2A P1 F4A 106.9(11) . . ?
F2A P1 F3A 82.5(13) . . ?
F2A P1 F1A 167.1(12) . . ?
F5A P1 F6A 168.4(12) . . ?
F5A P1 F4A 70.5(9) . . ?
F5A P1 F2A 86.5(11) . . ?
F5A P1 F3A 105.6(13) . . ?
F5A P1 F1A 95.3(10) . . ?
F3A P1 F4A 169.3(10) . . ?
F3A P1 F1A 84.7(10) . . ?
C34 O3 H3A 109.5 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Ru1 N5 C21 C15 2.9(5) . . . . ?
Ru1 N5 C21 C22 -177.0(4) . . . . ?
Ru1 N5 C25 C24 178.1(4) . . . . ?
Ru1 N4 C16 C11 -3.8(5) . . . . ?
Ru1 N4 C16 C17 175.4(4) . . . . ?
Ru1 N4 C20 C19 -176.5(4) . . . . ?
Ru1 N2 C6 C1 -1.5(6) . . . . ?
Ru1 N2 C6 C7 -179.3(5) . . . . ?
Ru1 N2 C10 C9 179.4(5) . . . . ?
Ru1 N1 C5 C4 178.7(4) . . . . ?
Ru1 N1 C1 C6 -0.4(6) . . . . ?
Ru1 N1 C1 C2 -179.0(5) . . . . ?
Ru1 N3 C15 C21 5.7(5) . . . . ?
Ru1 N3 C15 C14 -171.8(4) . . . . ?
Ru1 N3 C11 C16 -5.8(5) . . . . ?
Ru1 N3 C11 C12 172.2(4) . . . . ?
N5 C21 C15 N3 -5.4(6) . . . . ?
N5 C21 C15 C14 171.8(5) . . . . ?
N5 C21 C22 C23 -1.4(8) . . . . ?
N5 C25 C24 C23 -1.3(9) . . . . ?
N4 C16 C11 N3 6.2(6) . . . . ?
N4 C16 C11 C12 -171.6(5) . . . . ?
N4 C16 C17 C18 1.1(8) . . . . ?
N4 C20 C19 C18 2.0(10) . . . . ?
N2 C6 C1 N1 1.2(8) . . . . ?
N2 C6 C1 C2 179.8(6) . . . . ?
N2 C6 C7 C8 -0.2(12) . . . . ?
N2 C10 C9 C8 -0.3(12) . . . . ?
N1 C5 C4 C3 1.4(9) . . . . ?
N1 C1 C2 C3 -0.8(10) . . . . ?
N3 C15 C14 C13 -0.8(7) . . . . ?
N3 C11 C12 C13 0.1(8) . . . . ?
O2 C30 C29 C28 179.4(7) . . . . ?
C16 N4 C20 C19 0.8(8) . . . . ?
C16 C11 C12 C13 177.8(5) . . . . ?
C16 C17 C18 C19 1.7(9) . . . . ?
O1 C27 C28 C29 176.6(9) . . . . ?
C21 N5 C25 C24 -0.2(8) . . . . ?
C21 C15 C14 C13 -177.9(5) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C15 N3 C11 C16 179.7(4) . . . . ?
C15 N3 C11 C12 -2.3(7) . . . . ?
C15 C21 C22 C23 178.7(5) . . . . ?
C26 C13 C12 C11 -179.4(5) . . . . ?
C26 C13 C14 C15 179.7(5) . . . . ?
C26 C31 C30 O2 -179.2(6) . . . . ?
C26 C31 C30 C29 1.0(10) . . . . ?
C26 C27 C28 C29 -1.0(13) . . . . ?
C11 N3 C15 C21 -179.9(4) . . . . ?
C11 N3 C15 C14 2.7(7) . . . . ?
C11 C16 C17 C18 -179.8(5) . . . . ?
C13 C26 C31 C30 -179.0(5) . . . . ?
C13 C26 C27 O1 1.3(11) . . . . ?
C13 C26 C27 C28 179.0(7) . . . . ?
C25 N5 C21 C15 -178.6(4) . . . . ?
C25 N5 C21 C22 1.5(7) . . . . ?
C25 C24 C23 C22 1.4(9) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C14 C13 C12 C11 1.7(8) . . . . ?
C6 N2 C10 C9 1.1(9) . . . . ?
C6 C1 C2 C3 -179.3(6) . . . . ?
C6 C7 C8 C9 1.1(14) . . . . ?
C31 C26 C13 C12 -138.4(6) . . . . ?
C31 C26 C13 C14 40.5(8) . . . . ?
C31 C26 C27 O1 -176.5(7) . . . . ?
C31 C26 C27 C28 1.2(11) . . . . ?
C31 C30 C29 C28 -0.8(11) . . . . ?
C17 C16 C11 N3 -172.9(5) . . . . ?
C17 C16 C11 C12 9.3(8) . . . . ?
C17 C18 C19 C20 -3.2(10) . . . . ?
C20 N4 C16 C11 178.5(5) . . . . ?
C20 N4 C16 C17 -2.4(7) . . . . ?
C5 N1 C1 C6 -179.6(5) . . . . ?
C5 N1 C1 C2 1.8(8) . . . . ?
C5 C4 C3 C2 -0.4(10) . . . . ?
C22 C21 C15 N3 174.4(5) . . . . ?
C22 C21 C15 C14 -8.3(8) . . . . ?
C1 N1 C5 C4 -2.1(8) . . . . ?
C1 C6 C7 C8 -177.9(8) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C10 N2 C6 C1 177.1(5) . . . . ?
C10 N2 C6 C7 -0.8(9) . . . . ?
C10 C9 C8 C7 -0.8(14) . . . . ?
C30 C29 C28 C27 0.8(14) . . . . ?
C27 C26 C13 C12 43.7(8) . . . . ?
C27 C26 C13 C14 -137.3(6) . . . . ?
C27 C26 C31 C30 -1.2(9) . . . . ?
C7 C6 C1 N1 179.0(6) . . . . ?
C7 C6 C1 C2 -2.5(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.843
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol, acetonitrile'
