# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mx8638a
_database_code_depnum_ccdc_archive 'CCDC 2090226'
loop_
_audit_author_name
_audit_author_address
'Chun-Yun Ding'
;Institute of Chemistry Chinese Academy of Science
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C34 H31 F12 N7 P2 Ru'
_chemical_formula_weight         928.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.3663(2)
_cell_length_b                   13.4566(2)
_cell_length_c                   20.3937(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3668.11(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28987
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      30.9980
_cell_measurement_theta_min      1.7660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.952
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    2.00    --    5.00  45.00  90.00  356
  2  ω    -88.00  73.00   0.50    2.00    --   -6.80  45.00   0.00  322
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0269242000
_diffrn_orient_matrix_UB_12      0.0414789000
_diffrn_orient_matrix_UB_13      0.0122532000
_diffrn_orient_matrix_UB_21      -0.0246655000
_diffrn_orient_matrix_UB_22      -0.0312586000
_diffrn_orient_matrix_UB_23      0.0228644000
_diffrn_orient_matrix_UB_31      0.0384947000
_diffrn_orient_matrix_UB_32      0.0090890000
_diffrn_orient_matrix_UB_33      0.0231590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.769
_reflns_number_gt                9261
_reflns_number_total             9630
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 3790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+3.0509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0883
_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
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C18(H18), C50(H50), C47(H47), C23(H23), C46(H46),
 C39(H39), C26(H26), C51(H51), C45(H45), C52(H52), C20(H20), C32(H32), C44(H44),
  C34(H34), C35(H35), C37(H37), C49(H49), C38(H38), C33(H33), C40(H40)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37768(2) 0.47707(2) 0.69137(2) 0.01788(7) Uani 1 1 d . . . . .
P3 P -0.01526(7) 0.19344(9) 0.69937(5) 0.0321(2) Uani 1 1 d . . . . .
P10 P 0.74891(9) 0.51754(9) 0.53463(5) 0.0373(2) Uani 1 1 d . . . . .
F2 F -0.09604(19) 0.1833(2) 0.75680(12) 0.0389(6) Uani 1 1 d . . . . .
F5 F 0.0412(2) 0.2778(2) 0.73875(16) 0.0528(8) Uani 1 1 d . . . . .
N16 N 0.3765(2) 0.54462(19) 0.78209(13) 0.0204(5) Uani 1 1 d . . . . .
F4 F -0.0730(2) 0.1084(3) 0.65927(15) 0.0540(8) Uani 1 1 d . . . . .
F7 F -0.0849(2) 0.2747(3) 0.66493(16) 0.0548(8) Uani 1 1 d . . . . .
F6 F 0.0514(2) 0.1104(3) 0.73338(18) 0.0551(8) Uani 1 1 d . . . . .
N30 N 0.3881(2) 0.3922(2) 0.60780(14) 0.0246(6) Uani 1 1 d . . . . .
N42 N 0.4083(2) 0.6088(2) 0.64423(14) 0.0202(5) Uani 1 1 d . . . . .
N53 N 0.2371(2) 0.5178(2) 0.65907(13) 0.0215(5) Uani 1 1 d . . . . .
N27 N 0.5193(2) 0.4443(2) 0.72578(14) 0.0196(5) Uani 1 1 d . . . . .
F8 F 0.0634(2) 0.2038(3) 0.64147(16) 0.0640(10) Uani 1 1 d . . . . .
C25 C 0.6850(3) 0.3760(3) 0.7200(2) 0.0277(7) Uani 1 1 d . . . . .
H25 H 0.733828 0.344720 0.694941 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3010(3) 0.5993(3) 0.8071(2) 0.0258(7) Uani 1 1 d . . . . .
H21 H 0.247191 0.615361 0.780253 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4557(2) 0.5245(3) 0.82125(15) 0.0203(6) Uani 1 1 d . . . . .
N41 N 0.3304(2) 0.3419(2) 0.72561(15) 0.0230(6) Uani 1 1 d . . . . .
C18 C 0.4586(3) 0.5549(3) 0.88642(17) 0.0247(7) Uani 1 1 d . . . . .
H18 H 0.513451 0.539172 0.912430 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7044(3) 0.4018(3) 0.78487(19) 0.0250(7) Uani 1 1 d . . . . .
C50 C 0.0593(3) 0.5771(4) 0.6015(2) 0.0332(8) Uani 1 1 d . . . . .
H50 H -0.000227 0.596714 0.581761 0.040 Uiso 1 1 calc R . . . .
C47 C 0.4989(3) 0.6514(3) 0.63913(18) 0.0271(7) Uani 1 1 d . . . . .
H47 H 0.551747 0.624758 0.663011 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5370(2) 0.4690(3) 0.78917(15) 0.0196(6) Uani 1 1 d . . . . .
C23 C 0.6280(3) 0.4476(2) 0.81943(16) 0.0237(6) Uani 1 1 d . . . . .
H23 H 0.637480 0.464136 0.863257 0.028 Uiso 1 1 calc R . . . .
C46 C 0.5167(3) 0.7333(3) 0.5997(2) 0.0306(8) Uani 1 1 d . . . . .
H46 H 0.580497 0.760369 0.596608 0.037 Uiso 1 1 calc R . . . .
F9 F 0.8079(4) 0.6205(3) 0.5496(2) 0.0765(11) Uani 1 1 d . . . . .
C43 C 0.3309(3) 0.6495(3) 0.61102(17) 0.0214(6) Uani 1 1 d . . . . .
C39 C 0.2670(3) 0.2288(3) 0.8056(2) 0.0338(8) Uani 1 1 d . . . . .
H39 H 0.248270 0.216786 0.848816 0.041 Uiso 1 1 calc R . . . .
C26 C 0.5921(3) 0.3974(3) 0.69306(19) 0.0252(6) Uani 1 1 d . . . . .
H26 H 0.579863 0.378190 0.650010 0.030 Uiso 1 1 calc R . . . .
C51 C 0.0611(3) 0.4956(3) 0.6426(2) 0.0311(8) Uani 1 1 d . . . . .
H51 H 0.003015 0.459797 0.651304 0.037 Uiso 1 1 calc R . . . .
C48 C 0.2340(3) 0.5989(3) 0.61930(16) 0.0217(6) Uani 1 1 d . . . . .
C36 C 0.3204(3) 0.2701(3) 0.67929(19) 0.0263(7) Uani 1 1 d . . . . .
F12 F 0.8210(5) 0.5051(3) 0.4754(3) 0.141(3) Uani 1 1 d . . . . .
C31 C 0.3529(3) 0.2981(3) 0.61334(19) 0.0283(8) Uani 1 1 d . . . . .
F11 F 0.6788(5) 0.5387(3) 0.5936(3) 0.120(2) Uani 1 1 d . . . . .
C45 C 0.4376(3) 0.7740(3) 0.56511(19) 0.0305(8) Uani 1 1 d . . . . .
H45 H 0.447831 0.828589 0.537959 0.037 Uiso 1 1 calc R . . . .
C52 C 0.1516(3) 0.4683(3) 0.67049(18) 0.0267(7) Uani 1 1 d . . . . .
H52 H 0.153185 0.413567 0.698276 0.032 Uiso 1 1 calc R . . . .
C19 C 0.3789(3) 0.6093(3) 0.91293(17) 0.0271(7) Uani 1 1 d . . . . .
C20 C 0.3010(3) 0.6322(3) 0.87115(19) 0.0288(7) Uani 1 1 d . . . . .
H20 H 0.247803 0.670374 0.886386 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3524(4) 0.2350(3) 0.5591(2) 0.0393(10) Uani 1 1 d . . . . .
H32 H 0.325816 0.171327 0.562828 0.047 Uiso 1 1 calc R . . . .
C44 C 0.3438(3) 0.7330(3) 0.57121(18) 0.0273(7) Uani 1 1 d . . . . .
H44 H 0.289654 0.760544 0.549102 0.033 Uiso 1 1 calc R . . . .
C55 C -0.1477(5) -0.1105(4) 0.5805(2) 0.0486(12) Uani 1 1 d . . . . .
C34 C 0.4301(4) 0.3608(4) 0.4957(2) 0.0459(12) Uani 1 1 d . . . . .
H34 H 0.458334 0.382827 0.456651 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4268(4) 0.4223(4) 0.55002(19) 0.0353(9) Uani 1 1 d . . . . .
H35 H 0.452135 0.486421 0.546604 0.042 Uiso 1 1 calc R . . . .
F14 F 0.6996(6) 0.4186(4) 0.5242(4) 0.169(4) Uani 1 1 d . . . . .
C37 C 0.2839(3) 0.1768(3) 0.6951(3) 0.0358(9) Uani 1 1 d . . . . .
H37 H 0.276617 0.128602 0.662847 0.043 Uiso 1 1 calc R . . . .
N54 N -0.2272(5) -0.1027(5) 0.5623(2) 0.0655(14) Uani 1 1 d . . . . .
C28 C 0.8048(3) 0.3859(3) 0.8157(2) 0.0360(9) Uani 1 1 d . . . . .
H28A H 0.832289 0.324038 0.800714 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.797688 0.384069 0.862567 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.848693 0.439302 0.803717 0.054 Uiso 1 1 calc GR . . . .
C49 C 0.1455(3) 0.6289(3) 0.59005(19) 0.0306(8) Uani 1 1 d . . . . .
H49 H 0.144729 0.684116 0.562659 0.037 Uiso 1 1 calc R . . . .
F13 F 0.8220(5) 0.4622(5) 0.5783(4) 0.157(3) Uani 1 1 d . . . . .
C38 C 0.2583(3) 0.1559(3) 0.7599(2) 0.0376(10) Uani 1 1 d . . . . .
H38 H 0.235665 0.093001 0.771676 0.045 Uiso 1 1 calc R . . . .
F15 F 0.6808(5) 0.5922(5) 0.4926(3) 0.126(2) Uani 1 1 d . . . . .
C33 C 0.3908(4) 0.2665(4) 0.5004(2) 0.0464(12) Uani 1 1 d . . . . .
H33 H 0.390448 0.224562 0.464175 0.056 Uiso 1 1 calc R . . . .
C29 C 0.3773(4) 0.6382(4) 0.98398(19) 0.0397(9) Uani 1 1 d . . . . .
H29A H 0.324441 0.603149 1.005908 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.366274 0.708420 0.987676 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.440238 0.621373 1.003801 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.3039(3) 0.3211(3) 0.7877(2) 0.0293(8) Uani 1 1 d . . . . .
H40 H 0.310509 0.370095 0.819595 0.035 Uiso 1 1 calc R . . . .
C56 C -0.0464(5) -0.1198(6) 0.6039(4) 0.0705(18) Uani 1 1 d . . . . .
H56A H -0.002815 -0.133761 0.567615 0.106 Uiso 1 1 calc GR . . . .
H56B H -0.042677 -0.172991 0.635116 0.106 Uiso 1 1 calc GR . . . .
H56C H -0.026336 -0.058779 0.624391 0.106 Uiso 1 1 calc GR . . . .


_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 N16 2.061(3) . ?
Ru1 N30 2.056(3) . ?
Ru1 N42 2.058(3) . ?
Ru1 N53 2.065(3) . ?
Ru1 N27 2.066(3) . ?
Ru1 N41 2.048(3) . ?
P3 F2 1.599(3) . ?
P3 F5 1.582(3) . ?
P3 F4 1.604(3) . ?
P3 F7 1.598(3) . ?
P3 F6 1.588(3) . ?
P3 F8 1.587(3) . ?
P10 F9 1.623(4) . ?
P10 F12 1.555(4) . ?
P10 F11 1.551(4) . ?
P10 F14 1.501(4) . ?
P10 F13 1.518(5) . ?
P10 F15 1.604(5) . ?
N16 C21 1.349(4) . ?
N16 C17 1.354(4) . ?
N30 C31 1.356(5) . ?
N30 C35 1.349(5) . ?
N42 C47 1.343(5) . ?
N42 C43 1.352(4) . ?
N53 C48 1.360(5) . ?
N53 C52 1.343(5) . ?
N27 C22 1.356(4) . ?
N27 C26 1.338(4) . ?
C25 C24 1.392(6) . ?
C25 C26 1.387(5) . ?
C21 C20 1.379(6) . ?
C17 C18 1.391(5) . ?
C17 C22 1.472(4) . ?
N41 C36 1.358(5) . ?
N41 C40 1.345(5) . ?
C18 C19 1.400(5) . ?
C24 C23 1.385(5) . ?
C24 C28 1.498(5) . ?
C50 C51 1.381(6) . ?
C50 C49 1.366(6) . ?
C47 C46 1.384(5) . ?
C22 C23 1.393(4) . ?
C46 C45 1.384(6) . ?
C43 C48 1.474(5) . ?
C43 C44 1.397(5) . ?
C39 C38 1.358(7) . ?
C39 C40 1.385(5) . ?
C51 C52 1.387(5) . ?
C48 C49 1.385(5) . ?
C36 C31 1.462(6) . ?
C36 C37 1.384(5) . ?
C31 C32 1.394(5) . ?
C45 C44 1.375(6) . ?
C19 C20 1.381(5) . ?
C19 C29 1.500(5) . ?
C32 C33 1.370(8) . ?
C55 N54 1.130(8) . ?
C55 C56 1.440(9) . ?
C34 C35 1.383(6) . ?
C34 C33 1.377(8) . ?
C37 C38 1.394(7) . ?

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
N16 Ru1 N53 99.34(11) . . ?
N16 Ru1 N27 78.24(12) . . ?
N30 Ru1 N16 171.60(11) . . ?
N30 Ru1 N42 94.48(12) . . ?
N30 Ru1 N53 86.82(12) . . ?
N30 Ru1 N27 95.80(12) . . ?
N42 Ru1 N16 92.34(11) . . ?
N42 Ru1 N53 78.67(12) . . ?
N42 Ru1 N27 99.20(11) . . ?
N53 Ru1 N27 176.77(12) . . ?
N41 Ru1 N16 94.77(11) . . ?
N41 Ru1 N30 79.05(12) . . ?
N41 Ru1 N42 170.32(12) . . ?
N41 Ru1 N53 93.67(12) . . ?
N41 Ru1 N27 88.69(11) . . ?
F2 P3 F4 89.29(15) . . ?
F5 P3 F2 90.67(16) . . ?
F5 P3 F4 179.6(2) . . ?
F5 P3 F7 90.58(19) . . ?
F5 P3 F6 90.88(18) . . ?
F5 P3 F8 89.92(19) . . ?
F7 P3 F2 89.27(16) . . ?
F7 P3 F4 89.07(19) . . ?
F6 P3 F2 89.92(17) . . ?
F6 P3 F4 89.5(2) . . ?
F6 P3 F7 178.33(19) . . ?
F8 P3 F2 179.01(18) . . ?
F8 P3 F4 90.11(19) . . ?
F8 P3 F7 89.9(2) . . ?
F8 P3 F6 90.9(2) . . ?
F12 P10 F9 86.3(3) . . ?
F12 P10 F15 90.2(4) . . ?
F11 P10 F9 89.5(3) . . ?
F11 P10 F12 175.6(3) . . ?
F11 P10 F15 87.5(3) . . ?
F14 P10 F9 175.8(5) . . ?
F14 P10 F12 93.9(3) . . ?
F14 P10 F11 90.4(3) . . ?
F14 P10 F13 86.1(5) . . ?
F14 P10 F15 103.3(5) . . ?
F13 P10 F9 89.7(4) . . ?
F13 P10 F12 90.2(4) . . ?
F13 P10 F11 91.4(4) . . ?
F13 P10 F15 170.6(4) . . ?
F15 P10 F9 80.9(3) . . ?
C21 N16 Ru1 125.9(2) . . ?
C21 N16 C17 118.1(3) . . ?
C17 N16 Ru1 115.8(2) . . ?
C31 N30 Ru1 115.2(3) . . ?
C35 N30 Ru1 125.7(3) . . ?
C35 N30 C31 119.1(3) . . ?
C47 N42 Ru1 125.7(2) . . ?
C47 N42 C43 118.6(3) . . ?
C43 N42 Ru1 115.5(2) . . ?
C48 N53 Ru1 115.6(2) . . ?
C52 N53 Ru1 126.0(3) . . ?
C52 N53 C48 118.3(3) . . ?
C22 N27 Ru1 115.6(2) . . ?
C26 N27 Ru1 126.7(2) . . ?
C26 N27 C22 117.6(3) . . ?
C26 C25 C24 119.4(3) . . ?
N16 C21 C20 122.3(3) . . ?
N16 C17 C18 121.7(3) . . ?
N16 C17 C22 114.6(3) . . ?
C18 C17 C22 123.7(3) . . ?
C36 N41 Ru1 115.2(2) . . ?
C40 N41 Ru1 126.0(3) . . ?
C40 N41 C36 118.7(3) . . ?
C17 C18 C19 120.1(3) . . ?
C25 C24 C28 122.0(4) . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 C28 120.7(4) . . ?
C49 C50 C51 119.6(3) . . ?
N42 C47 C46 122.6(3) . . ?
N27 C22 C17 114.8(3) . . ?
N27 C22 C23 121.6(3) . . ?
C23 C22 C17 123.5(3) . . ?
C24 C23 C22 120.7(3) . . ?
C47 C46 C45 118.7(4) . . ?
N42 C43 C48 115.4(3) . . ?
N42 C43 C44 121.5(3) . . ?
C44 C43 C48 123.2(3) . . ?
C38 C39 C40 119.8(4) . . ?
N27 C26 C25 123.5(4) . . ?
C50 C51 C52 118.3(4) . . ?
N53 C48 C43 114.3(3) . . ?
N53 C48 C49 121.1(3) . . ?
C49 C48 C43 124.5(3) . . ?
N41 C36 C31 115.3(3) . . ?
N41 C36 C37 121.2(4) . . ?
C37 C36 C31 123.5(4) . . ?
N30 C31 C36 114.8(3) . . ?
N30 C31 C32 120.3(4) . . ?
C32 C31 C36 124.8(4) . . ?
C44 C45 C46 119.4(3) . . ?
N53 C52 C51 122.7(4) . . ?
C18 C19 C29 121.3(4) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C29 121.8(4) . . ?
C21 C20 C19 120.8(3) . . ?
C33 C32 C31 120.2(4) . . ?
C45 C44 C43 119.2(3) . . ?
N54 C55 C56 179.6(7) . . ?
C33 C34 C35 118.9(5) . . ?
N30 C35 C34 122.2(5) . . ?
C36 C37 C38 119.4(4) . . ?
C50 C49 C48 119.9(4) . . ?
C39 C38 C37 118.9(4) . . ?
C32 C33 C34 119.3(4) . . ?
N41 C40 C39 121.9(4) . . ?

_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 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_tx3099_sq
_database_code_depnum_ccdc_archive 'CCDC 2090229'
loop_
_audit_author_name
_audit_author_address
'Chun-Yun Ding'
;Institute of Chemistry Chinese Academy of Science
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C32 H28 F12 N6 P2 Ru'
_chemical_formula_weight         887.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.42990(10)
_cell_length_b                   13.03860(10)
_cell_length_c                   13.85530(10)
_cell_angle_alpha                104.4980(10)
_cell_angle_beta                 95.7590(10)
_cell_angle_gamma                99.9360(10)
_cell_volume                     1946.68(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33904
_cell_measurement_temperature    169.99(14)
_cell_measurement_theta_max      73.4280
_cell_measurement_theta_min      3.3380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.403
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -84.00   0.50    0.05    --  -46.95-160.00-115.00   68
  2  ω    -50.00 -18.00   0.50    0.05    --  -46.95 118.00 122.00   64
  3  ω     79.00 119.00   0.50    0.05    --   46.95 160.00 -85.00   80
  4  ω     19.00  89.00   0.50    0.05    --   46.95-118.00  35.00  140
  5  ω   -128.00-103.00   0.50    0.30    --  -99.00-160.00-115.00   50
  6  ω   -123.00 -90.00   0.50    0.30    --  -99.00-118.00  35.00   66
  7  ω   -109.00 -46.00   0.50    0.30    --  -99.00 118.00 122.00  126
  8  ω    -63.00 -37.00   0.50    0.30    --  -99.00 160.00 -85.00   52
  9  ω   -118.00 -82.00   0.50    0.30    --  -99.00 160.00 -85.00   72
 10  ω     69.00  95.00   0.50    0.30    --  103.25-160.00-115.00   52
 11  ω     32.00 107.00   0.50    0.30    --  103.25-118.00  35.00  150
 12  ω    102.00 127.00   0.50    0.30    --  103.25 118.00 122.00   50
 13  ω     83.00 108.00   0.50    0.30    --  103.25 160.00 -85.00   50
 14  ω    110.00 135.00   0.50    0.30    --  103.25-160.00-115.00   50
 15  ω    -19.00  13.00   0.50    0.05    --   14.00 100.00-166.27   64
 16  ω    -15.00  18.00   0.50    0.05    --   18.00  99.00 -74.93   66
 17  ω     -8.00  28.00   0.50    0.05    --   22.00  93.00  38.82   72
 18  ω      6.00  31.00   0.50    0.05    --   34.00  91.00 -27.32   50
 19  ω      8.00  33.00   0.50    0.05    --   38.00  93.00-163.36   50
 20  ω     13.00  39.00   0.50    0.05    --   42.00  91.00  17.86   52
 21  ω    -98.00 -73.00   0.50    0.05    --  -46.95 160.00 -85.00   50
 22  ω     25.00  51.00   0.50    0.05    --   46.95  77.00 120.00   52
 23  ω     77.00 114.00   0.50    0.05    --   46.95-160.00-115.00   74
 24  ω     35.00 118.00   0.50    0.05    --   46.95  19.00-180.00  166
 25  ω     29.00  55.00   0.50    0.05    --   50.00  77.00-100.27   52
 26  ω     28.00  55.00   0.50    0.05    --   50.00  79.00-151.86   54
 27  ω     78.00 121.00   0.50    0.05    --   50.00  77.00-100.27   86
 28  ω     78.00 121.00   0.50    0.05    --   50.00  79.00 -20.06   86
 29  ω     26.00  52.00   0.50    0.05    --   50.00  79.00 -20.06   52
 30  ω     27.00  52.00   0.50    0.05    --   50.00  79.00 128.39   50
 31  ω     33.00  70.00   0.50    0.05    --   54.00  75.00  22.56   74
 32  ω     83.00 125.00   0.50    0.05    --   54.00  75.00  22.56   84
 33  ω     32.00  67.00   0.50    0.05    --   54.00  78.00-132.66   70
 34  ω     31.00  63.00   0.50    0.05    --   54.00  77.00 172.93   64
 35  ω     36.00  65.00   0.50    0.05    --   58.00  77.00 -60.75   58
 36  ω     36.00  68.00   0.50    0.05    --   58.00  75.00 -82.88   64
 37  ω     38.00  65.00   0.50    0.05    --   58.00  74.00-107.29   54
 38  ω     39.00  66.00   0.50    0.05    --   62.00  79.00 139.75   54
 39  ω     39.00  66.00   0.50    0.05    --   62.00  78.00  89.82   54
 40  ω     39.00  66.00   0.50    0.05    --   62.00  78.00 -30.78   54
 41  ω    104.00 130.00   0.50    0.05    --   66.00  79.00  20.27   52
 42  ω     45.00  70.00   0.50    0.05    --   66.00  76.00-165.57   50
 43  ω     42.00  68.00   0.50    0.05    --   66.00  79.00 103.97   52
 44  ω     42.00  72.00   0.50    0.05    --   66.00  79.00  20.27   60
 45  ω     43.00  69.00   0.50    0.05    --   66.00  78.00  49.97   52
 46  ω    -75.00 -46.00   0.50    0.05    --  -70.00 -79.00 160.45   58
 47  ω     47.00  74.00   0.50    0.05    --   70.00  77.00 142.48   54
 48  ω     47.00  76.00   0.50    0.05    --   70.00  77.00 -10.52   58
 49  ω     47.00  82.00   0.50    0.05    --   70.00  77.00 -50.75   70
 50  ω     47.00  80.00   0.50    0.05    --   70.00  77.00  63.76   66
 51  ω    -79.00 -53.00   0.50    0.30    --  -74.00 -73.00-108.83   52
 52  ω    -78.00 -52.00   0.50    0.30    --  -74.00 -75.00-175.40   52
 53  ω    -94.00 -60.00   0.50    0.30    --  -78.00 -65.00-135.37   68
 54  ω   -147.00 -98.00   0.50    0.30    --  -78.00 -65.00-135.37   98
 55  ω    -82.00 -56.00   0.50    0.30    --  -78.00 -74.00-149.43   52
 56  ω    -85.00 -59.00   0.50    0.30    --  -78.00 -69.00  16.44   52
 57  ω    -82.00 -57.00   0.50    0.30    --  -78.00 -73.00 -48.60   50
 58  ω    -86.00 -59.00   0.50    0.30    --  -78.00 -67.00  92.01   54
 59  ω    -86.00 -60.00   0.50    0.30    --  -82.00 -74.00  86.87   52
 60  ω    -87.00 -61.00   0.50    0.30    --  -82.00 -72.00-134.94   52
 61  ω    -96.00 -61.00   0.50    0.30    --  -82.00 -72.00 176.32   70
 62  ω    -87.00 -60.00   0.50    0.30    --  -82.00 -78.00  86.80   54
 63  ω    -90.00 -58.00   0.50    0.30    --  -82.00 -79.00 156.70   64
 64  ω    -87.00 -60.00   0.50    0.30    --  -82.00 -74.00-107.25   54
 65  ω    -92.00 -64.00   0.50    0.30    --  -86.00 -74.00  56.99   56
 66  ω    -91.00 -64.00   0.50    0.30    --  -86.00 -75.00  15.80   54
 67  ω    -99.00 -64.00   0.50    0.30    --  -86.00 -79.00 -36.69   70
 68  ω    -92.00 -67.00   0.50    0.30    --  -90.00 -76.00 -53.22   50
 69  ω   -133.00-107.00   0.50    0.30    --  -90.00 -76.00 -53.22   52
 70  ω    -92.00 -66.00   0.50    0.30    --  -90.00 -80.00  -0.39   52
 71  ω   -161.00 -67.00   0.50    0.30    --  -90.00 -76.00   1.45  188
 72  ω   -162.00 -68.00   0.50    0.30    --  -90.00 -76.00 147.30  188
 73  ω   -152.00-126.00   0.50    0.30    --  -90.00 -80.00  -0.39   52
 74  ω   -128.00 -71.00   0.50    0.30    --  -90.00 -68.00 164.91  114
 75  ω   -110.00 -73.00   0.50    0.30    --  -90.00 -67.00 -53.01   74
 76  ω   -161.00 -68.00   0.50    0.30    --  -90.00 -74.00 123.65  186
 77  ω    -96.00 -71.00   0.50    0.30    --  -94.00 -76.00-116.86   50
 78  ω   -134.00-105.00   0.50    0.30    --  -94.00 -76.00-116.86   58
 79  ω   -132.00 -71.00   0.50    0.30    --  -94.00 -76.00 141.79  122
 80  ω   -131.00 -78.00   0.50    0.30    --  -94.00 -64.00  45.06  106
 81  ω    -96.00 -70.00   0.50    0.30    --  -94.00 -79.00 -60.23   52
 82  ω   -144.00-119.00   0.50    0.30    --  -94.00 -79.00 -60.23   50
 83  ω   -159.00 -74.00   0.50    0.30    --  -98.00 -79.00-146.24  170
 84  ω   -147.00 -75.00   0.50    0.30    --  -98.00 -78.00-136.44  144
 85  ω   -168.00 -76.00   0.50    0.30    --  -99.00 -80.00 -99.26  184
 86  ω   -167.00 -76.00   0.50    0.30    --  -99.00 -77.00  30.00  182
 87  ω   -167.00 -75.00   0.50    0.30    --  -99.00 -79.00  50.21  184
 88  ω    -84.00 -29.00   0.50    0.30    --  -99.00  77.00 120.00  110
 89  ω   -102.00 -75.00   0.50    0.30    --  -99.00 -79.00-125.37   54
 90  ω   -165.00 -79.00   0.50    0.30    --  -99.00 -77.00  90.00  172
 91  ω   -138.00-112.00   0.50    0.30    --  -99.00 -79.00-125.37   52
 92  ω   -167.00 -76.00   0.50    0.30    --  -99.00 -77.00 -90.00  182
 93  ω   -167.00 -75.00   0.50    0.30    --  -99.00 -80.00 -36.09  184
 94  ω   -168.00 -76.00   0.50    0.30    --  -99.00 -78.00 101.32  184
 95  ω   -167.00 -79.00   0.50    0.30    --  -99.00 -70.00 -15.05  176
 96  ω    -69.00 -30.00   0.50    0.30    --  -99.00 125.00 -90.00   78
 97  ω   -112.00 -77.00   0.50    0.30    --  -99.00 125.00 -90.00   70
 98  ω   -166.00 -80.00   0.50    0.30    --  -99.00 -67.00 179.69  172
 99  ω   -107.00 -75.00   0.50    0.30    --  -99.00 -79.00 116.19   64
100  ω   -155.00-129.00   0.50    0.30    --  -99.00 -79.00 116.19   52
101  ω   -155.00 -76.00   0.50    0.30    --  -99.00 -78.00 -78.87  158
102  ω   -103.00 -76.00   0.50    0.30    --  -99.00 -77.00  76.14   54
103  ω   -151.00-122.00   0.50    0.30    --  -99.00 -77.00  76.14   58
104  ω   -102.00 -60.00   0.50    0.30    --  -99.00  77.00 -90.00   84
105  ω   -112.00 -74.00   0.50    0.30    --  -99.00 125.00-180.00   76
106  ω     41.00  68.00   0.50    0.30    --  103.25-125.00 -30.00   54
107  ω     39.00 111.00   0.50    0.30    --  103.25-125.00-180.00  144
108  ω     38.00 107.00   0.50    0.30    --  103.25 -77.00-120.00  138
109  ω     31.00  75.00   0.50    0.30    --  103.25 -61.00  60.00   88
110  ω     33.00 108.00   0.50    0.30    --  103.25-125.00-120.00  150
111  ω     42.00 108.00   0.50    0.30    --  103.25-106.00  33.28  132
112  ω     32.00  75.00   0.50    0.30    --  103.25 -61.00 -60.00   86
113  ω     32.00  74.00   0.50    0.30    --  103.25 -61.00 -90.00   84
114  ω     60.00 111.00   0.50    0.30    --  103.25-125.00  90.00  102
115  ω     36.00  70.00   0.50    0.30    --  103.25 -61.00-180.00   68
116  ω     70.00 107.00   0.50    0.30    --  103.25-125.00 -30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340877000
_diffrn_orient_matrix_UB_12      0.1023007000
_diffrn_orient_matrix_UB_13      -0.0214157000
_diffrn_orient_matrix_UB_21      -0.0337233000
_diffrn_orient_matrix_UB_22      -0.0599689000
_diffrn_orient_matrix_UB_23      -0.1130041000
_diffrn_orient_matrix_UB_31      -0.1298411000
_diffrn_orient_matrix_UB_32      -0.0385584000
_diffrn_orient_matrix_UB_33      0.0163332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7317
_reflns_number_total             7776
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+1.8932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1259
_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
2.a Aromatic/amide H refined with riding coordinates:
 C4AA(H4AA), C8AA(H8AA), C0BA(H0BA), C1BA(H1BA), C2BA(H2BA), C3BA(H3BA),
 C4BA(H4BA), C5BA(H5BA), C6BA(H6BA), C7BA(H7BA), C8BA(H8BA), C9BA(H9BA),
 C0CA(H0CA), C1CA(H1CA), C2CA(H2CA), C3CA(H3CA), C4CA(H4CA), C5CA(H5CA),
 C6CA(H6CA), C7CA(H7CA), C8CA(H8CA), C1DA(H1DA)
2.b Idealised Me refined as rotating group:
 C9CA(H9CA,H9CB,H9CC), C0DA(H0DA,H0DB,H0DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru0A Ru 0.71305(2) 0.68927(2) 0.30212(2) 0.04707(10) Uani 1 1 d . . . . .
P1AA P 0.20722(9) 0.68484(9) 0.29815(7) 0.0682(3) Uani 1 1 d . . . . .
P0AA P 0.69647(15) 0.16935(12) 0.24552(9) 0.0920(4) Uani 1 1 d . . . . .
F0AA F 0.2954(3) 0.6707(2) 0.3889(2) 0.0898(8) Uani 1 1 d . . . . .
N1AA N 0.6126(2) 0.7130(2) 0.18032(19) 0.0497(6) Uani 1 1 d . . . . .
N2AA N 0.5951(2) 0.5598(2) 0.32029(19) 0.0486(6) Uani 1 1 d . . . . .
N3AA N 0.7632(2) 0.5832(2) 0.18342(19) 0.0495(6) Uani 1 1 d . . . . .
N4AA N 0.8109(2) 0.6498(2) 0.41528(19) 0.0497(6) Uani 1 1 d . . . . .
F1AA F 0.1054(3) 0.5939(2) 0.3160(2) 0.0996(9) Uani 1 1 d . . . . .
F2AA F 0.1174(3) 0.6948(3) 0.2070(2) 0.0992(9) Uani 1 1 d . . . . .
N5AA N 0.6630(3) 0.8050(2) 0.4120(2) 0.0538(7) Uani 1 1 d . . . . .
N6AA N 0.8369(3) 0.8250(2) 0.3048(2) 0.0549(7) Uani 1 1 d . . . . .
F3AA F 0.1550(3) 0.7717(2) 0.3755(2) 0.1004(9) Uani 1 1 d . . . . .
F4AA F 0.8372(3) 0.1671(3) 0.2457(3) 0.1149(10) Uani 1 1 d . . . . .
F5AA F 0.2583(4) 0.6001(4) 0.2227(2) 0.1506(19) Uani 1 1 d . . . . .
F6AA F 0.5574(3) 0.1725(3) 0.2472(3) 0.1225(12) Uani 1 1 d . . . . .
C0AA C 0.6363(3) 0.5101(3) 0.3888(2) 0.0526(7) Uani 1 1 d . . . . .
C1AA C 0.7577(3) 0.5635(3) 0.4440(2) 0.0536(8) Uani 1 1 d . . . . .
F7AA F 0.7193(3) 0.2077(4) 0.3625(2) 0.1372(15) Uani 1 1 d . . . . .
C2AA C 0.7096(3) 0.5792(3) 0.0907(2) 0.0549(8) Uani 1 1 d . . . . .
C3AA C 0.8704(3) 0.4472(3) 0.1096(3) 0.0603(9) Uani 1 1 d . . . . .
C4AA C 0.4827(3) 0.5200(3) 0.2710(2) 0.0556(8) Uani 1 1 d . . . . .
H4AA H 0.453022 0.554040 0.225120 0.067 Uiso 1 1 calc R . . . .
C5AA C 0.6252(3) 0.6522(3) 0.0890(2) 0.0542(8) Uani 1 1 d . . . . .
C6AA C 0.8299(4) 0.9172(3) 0.3751(3) 0.0622(9) Uani 1 1 d . . . . .
C7AA C 0.7334(4) 0.9051(3) 0.4361(3) 0.0622(9) Uani 1 1 d . . . . .
C8AA C 0.4096(4) 0.4316(3) 0.2851(3) 0.0626(9) Uani 1 1 d . . . . .
H8AA H 0.331655 0.407182 0.250492 0.075 Uiso 1 1 calc R . . . .
C9AA C 0.4765(4) 0.7995(3) 0.0996(3) 0.0642(9) Uani 1 1 d . . . . .
F8AA F 0.3084(4) 0.7799(4) 0.2899(3) 0.1366(14) Uani 1 1 d . . . . .
C0BA C 0.5703(4) 0.7878(3) 0.4621(3) 0.0635(9) Uani 1 1 d . . . . .
H0BA H 0.520757 0.719356 0.444093 0.076 Uiso 1 1 calc R . . . .
C1BA C 0.9208(3) 0.7030(3) 0.4631(3) 0.0587(8) Uani 1 1 d . . . . .
H1BA H 0.958265 0.761671 0.442878 0.070 Uiso 1 1 calc R . . . .
C2BA C 0.8409(3) 0.5173(3) 0.1902(3) 0.0576(8) Uani 1 1 d . . . . .
H2BA H 0.876909 0.519824 0.254285 0.069 Uiso 1 1 calc R . . . .
C3BA C 0.5405(3) 0.7853(3) 0.1840(3) 0.0573(8) Uani 1 1 d . . . . .
H3BA H 0.533350 0.828060 0.246926 0.069 Uiso 1 1 calc R . . . .
C4BA C 0.9232(4) 0.8301(3) 0.2469(3) 0.0656(9) Uani 1 1 d . . . . .
H4BA H 0.927671 0.767676 0.198302 0.079 Uiso 1 1 calc R . . . .
C5BA C 0.9807(4) 0.6750(3) 0.5405(3) 0.0676(10) Uani 1 1 d . . . . .
H5BA H 1.056407 0.714372 0.572430 0.081 Uiso 1 1 calc R . . . .
C6BA C 0.8140(4) 0.5307(3) 0.5212(3) 0.0686(10) Uani 1 1 d . . . . .
H6BA H 0.776458 0.471091 0.540042 0.082 Uiso 1 1 calc R . . . .
C7BA C 0.4538(4) 0.3792(3) 0.3517(3) 0.0682(10) Uani 1 1 d . . . . .
H7BA H 0.407071 0.317396 0.360757 0.082 Uiso 1 1 calc R . . . .
C8BA C 0.8160(4) 0.4450(4) 0.0149(3) 0.0740(11) Uani 1 1 d . . . . .
H8BA H 0.833208 0.398928 -0.042420 0.089 Uiso 1 1 calc R . . . .
C9BA C 0.5677(4) 0.4199(3) 0.4043(3) 0.0644(9) Uani 1 1 d . . . . .
H9BA H 0.598269 0.386499 0.450332 0.077 Uiso 1 1 calc R . . . .
F9AA F 0.6717(4) 0.0487(3) 0.2499(4) 0.177(2) Uani 1 1 d . . . . .
F0BA F 0.6741(5) 0.1335(6) 0.1299(3) 0.219(3) Uani 1 1 d . . . . .
F1BA F 0.7218(5) 0.2904(4) 0.2434(5) 0.183(2) Uani 1 1 d . . . . .
C0CA C 0.5451(5) 0.8665(4) 0.5386(3) 0.0804(13) Uani 1 1 d . . . . .
H0CA H 0.480152 0.851429 0.571767 0.097 Uiso 1 1 calc R . . . .
C1CA C 0.9265(4) 0.5879(4) 0.5696(3) 0.0741(11) Uani 1 1 d . . . . .
H1CA H 0.965370 0.567278 0.621709 0.089 Uiso 1 1 calc R . . . .
C2CA C 1.0058(4) 0.9233(4) 0.2561(4) 0.0841(13) Uani 1 1 d . . . . .
H2CA H 1.065423 0.923925 0.215076 0.101 Uiso 1 1 calc R . . . .
C3CA C 0.5626(4) 0.6619(4) 0.0015(3) 0.0746(12) Uani 1 1 d . . . . .
H3CA H 0.570849 0.618918 -0.061040 0.090 Uiso 1 1 calc R . . . .
C4CA C 0.4880(4) 0.7356(4) 0.0077(3) 0.0755(12) Uani 1 1 d . . . . .
H4CA H 0.445576 0.741731 -0.050717 0.091 Uiso 1 1 calc R . . . .
C5CA C 0.7365(4) 0.5113(4) 0.0061(3) 0.0740(12) Uani 1 1 d . . . . .
H5CA H 0.700580 0.510292 -0.057461 0.089 Uiso 1 1 calc R . . . .
C6CA C 0.7113(5) 0.9873(4) 0.5130(3) 0.0840(13) Uani 1 1 d . . . . .
H6CA H 0.759926 1.056104 0.529575 0.101 Uiso 1 1 calc R . . . .
C7CA C 0.9981(5) 1.0165(4) 0.3278(5) 0.0899(15) Uani 1 1 d . . . . .
H7CA H 1.053044 1.080711 0.335878 0.108 Uiso 1 1 calc R . . . .
C8CA C 0.9096(4) 1.0132(3) 0.3863(4) 0.0787(12) Uani 1 1 d . . . . .
H8CA H 0.902820 1.075640 0.433733 0.094 Uiso 1 1 calc R . . . .
C9CA C 0.9570(4) 0.3752(4) 0.1222(3) 0.0819(13) Uani 1 1 d . . . . .
H9CA H 1.034857 0.418914 0.152283 0.123 Uiso 1 1 calc GR . . . .
H9CB H 0.962325 0.329229 0.057492 0.123 Uiso 1 1 calc GR . . . .
H9CC H 0.929220 0.331440 0.164987 0.123 Uiso 1 1 calc GR . . . .
C0DA C 0.4000(5) 0.8846(4) 0.1112(4) 0.0863(14) Uani 1 1 d . . . . .
H0DA H 0.318600 0.851836 0.113149 0.129 Uiso 1 1 calc GR . . . .
H0DB H 0.402175 0.915373 0.055191 0.129 Uiso 1 1 calc GR . . . .
H0DC H 0.430667 0.940465 0.172786 0.129 Uiso 1 1 calc GR . . . .
C1DA C 0.6168(5) 0.9669(4) 0.5651(4) 0.0928(16) Uani 1 1 d . . . . .
H1DA H 0.602365 1.021141 0.617713 0.111 Uiso 1 1 calc R . . . .


_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
Ru0A N1AA 2.063(2) . ?
Ru0A N2AA 2.056(3) . ?
Ru0A N3AA 2.066(3) . ?
Ru0A N4AA 2.055(2) . ?
Ru0A N5AA 2.060(3) . ?
Ru0A N6AA 2.056(3) . ?
P1AA F0AA 1.599(3) . ?
P1AA F1AA 1.596(3) . ?
P1AA F2AA 1.592(3) . ?
P1AA F3AA 1.594(3) . ?
P1AA F5AA 1.556(3) . ?
P1AA F8AA 1.578(4) . ?
P0AA F4AA 1.614(4) . ?
P0AA F6AA 1.600(4) . ?
P0AA F7AA 1.552(4) . ?
P0AA F9AA 1.567(4) . ?
P0AA F0BA 1.534(4) . ?
P0AA F1BA 1.563(4) . ?
N1AA C5AA 1.350(4) . ?
N1AA C3BA 1.350(4) . ?
N2AA C0AA 1.366(4) . ?
N2AA C4AA 1.343(4) . ?
N3AA C2AA 1.352(4) . ?
N3AA C2BA 1.350(4) . ?
N4AA C1AA 1.353(5) . ?
N4AA C1BA 1.342(4) . ?
N5AA C7AA 1.353(5) . ?
N5AA C0BA 1.341(5) . ?
N6AA C6AA 1.364(5) . ?
N6AA C4BA 1.336(5) . ?
C0AA C1AA 1.478(5) . ?
C0AA C9BA 1.374(5) . ?
C1AA C6BA 1.388(5) . ?
C2AA C5AA 1.471(4) . ?
C2AA C5CA 1.377(5) . ?
C3AA C2BA 1.367(5) . ?
C3AA C8BA 1.386(5) . ?
C3AA C9CA 1.503(5) . ?
C4AA C8AA 1.371(5) . ?
C5AA C3CA 1.389(5) . ?
C6AA C7AA 1.465(6) . ?
C6AA C8CA 1.380(6) . ?
C7AA C6CA 1.388(5) . ?
C8AA C7BA 1.384(5) . ?
C9AA C3BA 1.386(4) . ?
C9AA C4CA 1.368(6) . ?
C9AA C0DA 1.515(5) . ?
C0BA C0CA 1.369(5) . ?
C1BA C5BA 1.373(5) . ?
C4BA C2CA 1.374(6) . ?
C5BA C1CA 1.368(6) . ?
C6BA C1CA 1.380(6) . ?
C7BA C9BA 1.373(6) . ?
C8BA C5CA 1.374(5) . ?
C0CA C1DA 1.359(8) . ?
C2CA C7CA 1.386(7) . ?
C3CA C4CA 1.384(5) . ?
C6CA C1DA 1.383(8) . ?
C7CA C8CA 1.360(7) . ?

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
N1AA Ru0A N3AA 78.69(10) . . ?
N2AA Ru0A N1AA 98.04(11) . . ?
N2AA Ru0A N3AA 87.99(11) . . ?
N2AA Ru0A N5AA 95.96(11) . . ?
N2AA Ru0A N6AA 172.25(10) . . ?
N4AA Ru0A N1AA 174.28(10) . . ?
N4AA Ru0A N2AA 78.51(11) . . ?
N4AA Ru0A N3AA 96.53(10) . . ?
N4AA Ru0A N5AA 87.95(10) . . ?
N4AA Ru0A N6AA 95.46(11) . . ?
N5AA Ru0A N1AA 97.00(10) . . ?
N5AA Ru0A N3AA 174.55(10) . . ?
N6AA Ru0A N1AA 88.34(11) . . ?
N6AA Ru0A N3AA 97.61(12) . . ?
N6AA Ru0A N5AA 78.82(12) . . ?
F1AA P1AA F0AA 89.28(16) . . ?
F2AA P1AA F0AA 178.08(17) . . ?
F2AA P1AA F1AA 89.11(17) . . ?
F2AA P1AA F3AA 90.55(16) . . ?
F3AA P1AA F0AA 90.41(17) . . ?
F3AA P1AA F1AA 87.53(18) . . ?
F5AA P1AA F0AA 89.51(15) . . ?
F5AA P1AA F1AA 92.5(2) . . ?
F5AA P1AA F2AA 89.52(15) . . ?
F5AA P1AA F3AA 179.92(18) . . ?
F5AA P1AA F8AA 91.4(3) . . ?
F8AA P1AA F0AA 88.10(19) . . ?
F8AA P1AA F1AA 175.3(2) . . ?
F8AA P1AA F2AA 93.6(2) . . ?
F8AA P1AA F3AA 88.6(2) . . ?
F6AA P0AA F4AA 179.1(2) . . ?
F7AA P0AA F4AA 89.5(2) . . ?
F7AA P0AA F6AA 89.6(2) . . ?
F7AA P0AA F9AA 89.8(3) . . ?
F7AA P0AA F1BA 89.1(3) . . ?
F9AA P0AA F4AA 89.6(2) . . ?
F9AA P0AA F6AA 90.5(3) . . ?
F0BA P0AA F4AA 90.6(2) . . ?
F0BA P0AA F6AA 90.3(2) . . ?
F0BA P0AA F7AA 179.0(3) . . ?
F0BA P0AA F9AA 91.2(4) . . ?
F0BA P0AA F1BA 89.9(4) . . ?
F1BA P0AA F4AA 90.3(3) . . ?
F1BA P0AA F6AA 89.5(2) . . ?
F1BA P0AA F9AA 178.9(3) . . ?
C5AA N1AA Ru0A 115.6(2) . . ?
C3BA N1AA Ru0A 126.1(2) . . ?
C3BA N1AA C5AA 118.2(3) . . ?
C0AA N2AA Ru0A 116.3(2) . . ?
C4AA N2AA Ru0A 126.0(2) . . ?
C4AA N2AA C0AA 117.7(3) . . ?
C2AA N3AA Ru0A 115.4(2) . . ?
C2BA N3AA Ru0A 126.5(2) . . ?
C2BA N3AA C2AA 118.1(3) . . ?
C1AA N4AA Ru0A 116.3(2) . . ?
C1BA N4AA Ru0A 125.6(2) . . ?
C1BA N4AA C1AA 118.1(3) . . ?
C7AA N5AA Ru0A 115.7(3) . . ?
C0BA N5AA Ru0A 125.5(3) . . ?
C0BA N5AA C7AA 118.8(3) . . ?
C6AA N6AA Ru0A 115.3(3) . . ?
C4BA N6AA Ru0A 126.4(3) . . ?
C4BA N6AA C6AA 118.2(3) . . ?
N2AA C0AA C1AA 113.9(3) . . ?
N2AA C0AA C9BA 121.6(3) . . ?
C9BA C0AA C1AA 124.5(3) . . ?
N4AA C1AA C0AA 114.9(3) . . ?
N4AA C1AA C6BA 121.5(3) . . ?
C6BA C1AA C0AA 123.6(4) . . ?
N3AA C2AA C5AA 115.1(3) . . ?
N3AA C2AA C5CA 120.3(3) . . ?
C5CA C2AA C5AA 124.6(3) . . ?
C2BA C3AA C8BA 116.7(3) . . ?
C2BA C3AA C9CA 122.0(3) . . ?
C8BA C3AA C9CA 121.3(3) . . ?
N2AA C4AA C8AA 123.0(3) . . ?
N1AA C5AA C2AA 115.2(3) . . ?
N1AA C5AA C3CA 120.7(3) . . ?
C3CA C5AA C2AA 124.2(3) . . ?
N6AA C6AA C7AA 115.1(3) . . ?
N6AA C6AA C8CA 121.1(4) . . ?
C8CA C6AA C7AA 123.9(4) . . ?
N5AA C7AA C6AA 114.9(3) . . ?
N5AA C7AA C6CA 120.2(4) . . ?
C6CA C7AA C6AA 124.9(4) . . ?
C4AA C8AA C7BA 118.9(4) . . ?
C3BA C9AA C0DA 120.1(3) . . ?
C4CA C9AA C3BA 117.1(3) . . ?
C4CA C9AA C0DA 122.8(3) . . ?
N5AA C0BA C0CA 123.0(4) . . ?
N4AA C1BA C5BA 123.1(4) . . ?
N3AA C2BA C3AA 124.6(3) . . ?
N1AA C3BA C9AA 123.9(3) . . ?
N6AA C4BA C2CA 122.9(4) . . ?
C1CA C5BA C1BA 118.6(4) . . ?
C1CA C6BA C1AA 119.0(4) . . ?
C9BA C7BA C8AA 118.9(4) . . ?
C5CA C8BA C3AA 119.8(3) . . ?
C7BA C9BA C0AA 119.8(3) . . ?
C1DA C0CA C0BA 118.9(5) . . ?
C5BA C1CA C6BA 119.7(3) . . ?
C4BA C2CA C7CA 118.4(5) . . ?
C4CA C3CA C5AA 119.8(3) . . ?
C9AA C4CA C3CA 120.2(3) . . ?
C8BA C5CA C2AA 120.6(3) . . ?
C1DA C6CA C7AA 119.9(5) . . ?
C8CA C7CA C2CA 119.4(5) . . ?
C7CA C8CA C6AA 119.9(4) . . ?
C0CA C1DA C6CA 119.2(4) . . ?

_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 1.719
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_mx8659a_tw_tw
_database_code_depnum_ccdc_archive 'CCDC 2090228'
loop_
_audit_author_name
_audit_author_address
'Chun-Yun Ding'
;Institute of Chemistry Chinese Academy of Science
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H39 F12 N7 P2 Ru'
_chemical_formula_weight         984.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4468(3)
_cell_length_b                   14.7471(5)
_cell_length_c                   17.4886(7)
_cell_angle_alpha                82.842(3)
_cell_angle_beta                 85.689(3)
_cell_angle_gamma                82.845(3)
_cell_volume                     2140.73(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13948
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.5840
_cell_measurement_theta_min      1.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.486
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -17.00   0.50   20.00    --    5.00  45.00 120.00   54
  2  ω     -2.00  33.00   0.50   20.00    --    5.00  45.00 120.00   70
  3  ω    -97.00  79.00   0.50   20.00    --   -8.10  45.00  64.30  352
  4  ω     35.00  80.00   0.50   20.00    --   -8.10  45.00 150.00   90
  5  ω    -95.00   0.00   0.50   20.00    --   -8.10  45.00 150.00  190
  6  ω     14.00  51.00   0.50   20.00    --   -8.10  45.00 -14.04   74
  7  ω    -97.00  -7.00   0.50   20.00    --   -8.10  45.00 -14.04  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0820683000
_diffrn_orient_matrix_UB_12      0.0066447000
_diffrn_orient_matrix_UB_13      0.0124256000
_diffrn_orient_matrix_UB_21      -0.0194037000
_diffrn_orient_matrix_UB_22      -0.0226389000
_diffrn_orient_matrix_UB_23      -0.0309366000
_diffrn_orient_matrix_UB_31      0.0087950000
_diffrn_orient_matrix_UB_32      -0.0427263000
_diffrn_orient_matrix_UB_33      0.0237735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9610
_reflns_number_total             11802
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.334
_refine_diff_density_min         -3.080
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.1007
_refine_ls_restrained_S_all      1.152
_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)+(0.1219P)²+15.9004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2824
_refine_ls_wR_factor_ref         0.2909
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.637(3)
 0.363(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C52(H52), C48(H48), C49(H49), C39(H39), C32(H32), C26(H26),
 C18(H18), C25(H25), C21(H21), C23(H23), C36(H36), C20(H20), C38(H38), C58(H58),
  C55(H55), C57(H57), C41(H41)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C60(H60A,H60B,H60C), C59(H59A,H59B,
 H59C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.48587(7) 0.22035(4) 0.73219(3) 0.01728(16) Uani 1 1 d . . . . .
P3 P -0.0131(3) 0.74708(15) 0.52620(12) 0.0302(4) Uani 1 1 d . . . . .
P10 P 0.2544(4) 0.7347(2) 0.95612(17) 0.0508(7) Uani 1 1 d . . . . .
F2 F -0.0435(8) 0.6817(5) 0.4642(4) 0.0545(16) Uani 1 1 d . . . . .
N16 N 0.4095(7) 0.3134(4) 0.6407(3) 0.0190(11) Uani 1 1 d . . . . .
F5 F 0.1649(7) 0.6992(4) 0.5323(4) 0.0542(16) Uani 1 1 d . . . . .
N31 N 0.6580(7) 0.3050(4) 0.7411(3) 0.0185(11) Uani 1 1 d . . . . .
N37 N 0.3840(7) 0.2949(4) 0.8178(3) 0.0197(11) Uani 1 1 d . . . . .
N27 N 0.5817(7) 0.1539(4) 0.6391(3) 0.0201(11) Uani 1 1 d . . . . .
F4 F 0.0468(8) 0.8187(5) 0.4573(4) 0.0588(18) Uani 1 1 d . . . . .
N53 N 0.5689(7) 0.1193(4) 0.8168(3) 0.0220(12) Uani 1 1 d . . . . .
F7 F 0.0149(9) 0.8155(5) 0.5858(4) 0.0619(18) Uani 1 1 d . . . . .
F6 F -0.1931(7) 0.7955(5) 0.5186(5) 0.0602(18) Uani 1 1 d . . . . .
N47 N 0.3135(7) 0.1321(4) 0.7390(3) 0.0216(11) Uani 1 1 d . . . . .
F8 F -0.0718(10) 0.6747(5) 0.5930(4) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.6228(8) 0.3640(4) 0.7954(4) 0.0155(11) Uani 1 1 d . . . . .
C33 C 0.9030(8) 0.3700(5) 0.7051(4) 0.0224(13) Uani 1 1 d . . . . .
H33 H 0.997355 0.369613 0.674078 0.027 Uiso 1 1 calc R . . . .
F9 F 0.3956(9) 0.7781(6) 0.9894(5) 0.072(2) Uani 1 1 d . . . . .
F12 F 0.1993(11) 0.6976(9) 1.0401(5) 0.107(4) Uani 1 1 d . . . . .
F11 F 0.3113(11) 0.7735(5) 0.8713(4) 0.074(2) Uani 1 1 d . . . . .
C52 C 0.2320(10) -0.0116(5) 0.7977(4) 0.0269(15) Uani 1 1 d . . . . .
H52 H 0.251675 -0.064706 0.831955 0.032 Uiso 1 1 calc R . . . .
C48 C 0.1825(9) 0.1438(5) 0.6980(4) 0.0219(13) Uani 1 1 d . . . . .
H48 H 0.164572 0.196707 0.663363 0.026 Uiso 1 1 calc R . . . .
C22 C 0.5440(8) 0.1970(5) 0.5686(4) 0.0202(13) Uani 1 1 d . . . . .
C17 C 0.4557(8) 0.2894(5) 0.5693(4) 0.0204(13) Uani 1 1 d . . . . .
C34 C 0.8706(9) 0.4318(5) 0.7600(4) 0.0242(14) Uani 1 1 d . . . . .
C49 C 0.0742(9) 0.0807(5) 0.7052(4) 0.0245(14) Uani 1 1 d . . . . .
H49 H -0.015335 0.091558 0.676052 0.029 Uiso 1 1 calc R . . . .
C42 C 0.4742(9) 0.3571(5) 0.8401(4) 0.0222(13) Uani 1 1 d . . . . .
F14 F 0.1455(11) 0.8299(7) 0.9621(5) 0.086(3) Uani 1 1 d . . . . .
C39 C 0.1862(10) 0.3319(5) 0.9184(4) 0.0273(15) Uani 1 1 d . . . . .
H39 H 0.087616 0.322585 0.943667 0.033 Uiso 1 1 calc R . . . .
C32 C 0.7949(8) 0.3093(5) 0.6967(4) 0.0214(13) Uani 1 1 d . . . . .
H32 H 0.817624 0.269813 0.658738 0.026 Uiso 1 1 calc R . . . .
C26 C 0.6603(9) 0.0683(5) 0.6429(4) 0.0243(14) Uani 1 1 d . . . . .
H26 H 0.685021 0.037905 0.691159 0.029 Uiso 1 1 calc R . . . .
C50 C 0.0982(9) 0.0006(5) 0.7560(4) 0.0265(15) Uani 1 1 d . . . . .
C18 C 0.4193(9) 0.3482(5) 0.5026(4) 0.0235(14) Uani 1 1 d . . . . .
H18 H 0.452270 0.329893 0.454382 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7057(9) 0.0238(5) 0.5791(5) 0.0270(15) Uani 1 1 d . . . . .
H25 H 0.759830 -0.035338 0.584622 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3316(9) 0.3975(5) 0.6454(4) 0.0233(14) Uani 1 1 d . . . . .
H21 H 0.302570 0.415326 0.694114 0.028 Uiso 1 1 calc R . . . .
C54 C 0.4828(9) 0.0473(5) 0.8328(4) 0.0243(14) Uani 1 1 d . . . . .
C23 C 0.5858(9) 0.1547(5) 0.5025(4) 0.0252(14) Uani 1 1 d . . . . .
H23 H 0.556899 0.185018 0.454821 0.030 Uiso 1 1 calc R . . . .
C46 C 0.3410(9) 0.0556(5) 0.7895(4) 0.0253(15) Uani 1 1 d . . . . .
C36 C 0.7300(10) 0.4271(5) 0.8054(4) 0.0279(15) Uani 1 1 d . . . . .
H36 H 0.705506 0.466430 0.843358 0.033 Uiso 1 1 calc R . . . .
C40 C 0.2782(10) 0.3937(6) 0.9424(5) 0.0297(16) Uani 1 1 d . . . . .
C20 C 0.2922(9) 0.4591(5) 0.5816(4) 0.0251(14) Uani 1 1 d . . . . .
H20 H 0.238210 0.516788 0.588089 0.030 Uiso 1 1 calc R . . . .
C38 C 0.2423(9) 0.2849(5) 0.8571(4) 0.0240(14) Uani 1 1 d . . . . .
H38 H 0.179249 0.243838 0.841826 0.029 Uiso 1 1 calc R . . . .
F13 F 0.1093(11) 0.6943(7) 0.9242(5) 0.088(3) Uani 1 1 d . . . . .
C58 C 0.6998(10) 0.1189(6) 0.8560(5) 0.0301(16) Uani 1 1 d . . . . .
H58 H 0.759129 0.168523 0.845799 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3332(9) 0.4348(5) 0.5081(4) 0.0237(14) Uani 1 1 d . . . . .
C29 C 0.2865(12) 0.4978(6) 0.4381(5) 0.0364(19) Uani 1 1 d . . . . .
H29A H 0.372548 0.494921 0.399053 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.263525 0.559587 0.451102 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.193120 0.479431 0.418973 0.055 Uiso 1 1 calc GR . . . .
F15 F 0.3686(12) 0.6413(5) 0.9460(6) 0.089(3) Uani 1 1 d . . . . .
C56 C 0.6662(10) -0.0286(6) 0.9257(5) 0.0338(17) Uani 1 1 d . . . . .
C28 C 0.7245(12) 0.0229(6) 0.4344(5) 0.0360(19) Uani 1 1 d . . . . .
H28A H 0.839130 0.016286 0.428312 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.681064 0.060769 0.390463 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.687683 -0.036654 0.438429 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.6707(9) 0.0671(5) 0.5065(4) 0.0256(14) Uani 1 1 d . . . . .
C55 C 0.5311(10) -0.0284(6) 0.8862(5) 0.0322(17) Uani 1 1 d . . . . .
H55 H 0.471997 -0.078224 0.894862 0.039 Uiso 1 1 calc R . . . .
C57 C 0.7497(10) 0.0473(6) 0.9110(5) 0.0348(18) Uani 1 1 d . . . . .
H57 H 0.839189 0.050259 0.938093 0.042 Uiso 1 1 calc R . . . .
C60 C -0.0139(11) -0.0715(6) 0.7626(5) 0.0350(18) Uani 1 1 d . . . . .
H60A H -0.011122 -0.096492 0.714349 0.052 Uiso 1 1 calc GR . . . .
H60B H -0.120456 -0.044430 0.775292 0.052 Uiso 1 1 calc GR . . . .
H60C H 0.018162 -0.119713 0.802459 0.052 Uiso 1 1 calc GR . . . .
C59 C 0.7209(13) -0.1108(8) 0.9832(7) 0.052(3) Uani 1 1 d . . . . .
H59A H 0.630434 -0.129851 1.014940 0.078 Uiso 1 1 calc GR . . . .
H59B H 0.797268 -0.093744 1.015146 0.078 Uiso 1 1 calc GR . . . .
H59C H 0.769397 -0.160611 0.955728 0.078 Uiso 1 1 calc GR . . . .
C45 C 0.9806(10) 0.5012(6) 0.7685(5) 0.0345(18) Uani 1 1 d . . . . .
H45A H 1.085250 0.470380 0.778493 0.052 Uiso 1 1 calc GR . . . .
H45B H 0.940929 0.535122 0.810790 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.986300 0.542719 0.721829 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.4205(10) 0.4072(6) 0.9014(5) 0.0304(16) Uani 1 1 d . . . . .
H41 H 0.481785 0.450310 0.914856 0.037 Uiso 1 1 calc R . . . .
C44 C 0.2267(13) 0.4416(7) 1.0125(6) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.124133 0.424953 1.032885 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.219401 0.506948 0.998657 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.303515 0.423407 1.050942 0.073 Uiso 1 1 calc GR . . . .
C63 C 0.220(2) 0.7112(11) 0.7249(11) 0.094(5) Uani 1 1 d . . . . .
H63A H 0.122483 0.688204 0.715946 0.140 Uiso 1 1 calc GR . . . .
H63B H 0.244121 0.757811 0.683792 0.140 Uiso 1 1 calc GR . . . .
H63C H 0.208218 0.736961 0.773086 0.140 Uiso 1 1 calc GR . . . .
C62 C 0.350(2) 0.6362(11) 0.7279(9) 0.086(5) Uani 1 1 d . . . . .
N61 N 0.434(3) 0.5760(15) 0.7344(17) 0.175(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N16 2.061(6) . ?
Ru1 N31 2.057(6) . ?
Ru1 N37 2.042(6) . ?
Ru1 N27 2.065(6) . ?
Ru1 N53 2.062(6) . ?
Ru1 N47 2.058(6) . ?
P3 F2 1.592(6) . ?
P3 F5 1.584(6) . ?
P3 F4 1.596(6) . ?
P3 F7 1.586(6) . ?
P3 F6 1.605(7) . ?
P3 F8 1.576(6) . ?
P10 F9 1.600(8) . ?
P10 F12 1.560(8) . ?
P10 F11 1.584(7) . ?
P10 F14 1.590(9) . ?
P10 F13 1.592(8) . ?
P10 F15 1.601(9) . ?
N16 C17 1.356(9) . ?
N16 C21 1.338(9) . ?
N31 C30 1.358(8) . ?
N31 C32 1.348(9) . ?
N37 C42 1.372(9) . ?
N37 C38 1.349(9) . ?
N27 C22 1.357(9) . ?
N27 C26 1.348(9) . ?
N53 C54 1.351(10) . ?
N53 C58 1.342(10) . ?
N47 C48 1.346(9) . ?
N47 C46 1.351(9) . ?
C30 C42 1.435(9) . ?
C30 C36 1.411(10) . ?
C33 C34 1.394(10) . ?
C33 C32 1.383(10) . ?
C52 C50 1.372(11) . ?
C52 C46 1.422(11) . ?
C48 C49 1.372(10) . ?
C22 C17 1.471(9) . ?
C22 C23 1.384(10) . ?
C17 C18 1.393(10) . ?
C34 C36 1.382(11) . ?
C34 C45 1.493(10) . ?
C49 C50 1.390(10) . ?
C42 C41 1.394(10) . ?
C39 C40 1.389(11) . ?
C39 C38 1.372(10) . ?
C26 C25 1.370(10) . ?
C50 C60 1.498(11) . ?
C18 C19 1.398(10) . ?
C25 C24 1.385(11) . ?
C21 C20 1.381(10) . ?
C54 C46 1.449(11) . ?
C54 C55 1.403(10) . ?
C23 C24 1.393(11) . ?
C40 C41 1.376(11) . ?
C40 C44 1.501(11) . ?
C20 C19 1.386(11) . ?
C58 C57 1.383(12) . ?
C19 C29 1.488(10) . ?
C56 C55 1.378(12) . ?
C56 C57 1.384(13) . ?
C56 C59 1.523(12) . ?
C28 C24 1.505(10) . ?
C63 C62 1.46(2) . ?
C62 N61 1.07(2) . ?

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
N16 Ru1 N27 78.4(2) . . ?
N16 Ru1 N53 175.0(2) . . ?
N31 Ru1 N16 86.4(2) . . ?
N31 Ru1 N27 100.8(2) . . ?
N31 Ru1 N53 95.4(2) . . ?
N31 Ru1 N47 172.4(2) . . ?
N37 Ru1 N16 96.8(2) . . ?
N37 Ru1 N31 78.6(2) . . ?
N37 Ru1 N27 175.3(2) . . ?
N37 Ru1 N53 88.1(2) . . ?
N37 Ru1 N47 96.2(2) . . ?
N53 Ru1 N27 96.6(2) . . ?
N47 Ru1 N16 99.9(2) . . ?
N47 Ru1 N27 84.8(2) . . ?
N47 Ru1 N53 78.7(2) . . ?
F2 P3 F4 89.0(4) . . ?
F2 P3 F6 88.8(4) . . ?
F5 P3 F2 90.5(4) . . ?
F5 P3 F4 89.4(4) . . ?
F5 P3 F7 90.8(4) . . ?
F5 P3 F6 179.2(4) . . ?
F4 P3 F6 90.1(4) . . ?
F7 P3 F2 177.8(4) . . ?
F7 P3 F4 89.3(4) . . ?
F7 P3 F6 89.8(4) . . ?
F8 P3 F2 89.9(4) . . ?
F8 P3 F5 90.3(4) . . ?
F8 P3 F4 178.8(4) . . ?
F8 P3 F7 91.8(4) . . ?
F8 P3 F6 90.3(4) . . ?
F9 P10 F15 91.1(5) . . ?
F12 P10 F9 89.5(5) . . ?
F12 P10 F11 179.2(6) . . ?
F12 P10 F14 91.4(6) . . ?
F12 P10 F13 89.8(5) . . ?
F12 P10 F15 91.6(6) . . ?
F11 P10 F9 89.8(5) . . ?
F11 P10 F14 88.2(5) . . ?
F11 P10 F13 90.9(5) . . ?
F11 P10 F15 88.8(5) . . ?
F14 P10 F9 88.3(5) . . ?
F14 P10 F13 89.8(5) . . ?
F14 P10 F15 177.0(5) . . ?
F13 P10 F9 177.9(6) . . ?
F13 P10 F15 90.9(6) . . ?
C17 N16 Ru1 116.1(4) . . ?
C21 N16 Ru1 126.1(5) . . ?
C21 N16 C17 117.6(6) . . ?
C30 N31 Ru1 114.9(4) . . ?
C32 N31 Ru1 126.2(5) . . ?
C32 N31 C30 118.8(6) . . ?
C42 N37 Ru1 116.0(5) . . ?
C38 N37 Ru1 126.5(5) . . ?
C38 N37 C42 117.4(6) . . ?
C22 N27 Ru1 115.7(4) . . ?
C26 N27 Ru1 125.8(5) . . ?
C26 N27 C22 117.9(6) . . ?
C54 N53 Ru1 115.8(5) . . ?
C58 N53 Ru1 126.0(5) . . ?
C58 N53 C54 118.2(6) . . ?
C48 N47 Ru1 126.3(5) . . ?
C48 N47 C46 119.3(6) . . ?
C46 N47 Ru1 114.4(5) . . ?
N31 C30 C42 116.2(6) . . ?
N31 C30 C36 120.0(6) . . ?
C36 C30 C42 123.8(6) . . ?
C32 C33 C34 120.1(6) . . ?
C50 C52 C46 121.1(7) . . ?
N47 C48 C49 122.6(7) . . ?
N27 C22 C17 114.8(6) . . ?
N27 C22 C23 121.1(6) . . ?
C23 C22 C17 124.2(7) . . ?
N16 C17 C22 114.6(6) . . ?
N16 C17 C18 121.8(6) . . ?
C18 C17 C22 123.6(6) . . ?
C33 C34 C45 121.8(7) . . ?
C36 C34 C33 116.9(7) . . ?
C36 C34 C45 121.3(7) . . ?
C48 C49 C50 120.1(7) . . ?
N37 C42 C30 114.1(6) . . ?
N37 C42 C41 120.7(7) . . ?
C41 C42 C30 125.2(7) . . ?
C38 C39 C40 119.2(7) . . ?
N31 C32 C33 122.7(6) . . ?
N27 C26 C25 123.2(7) . . ?
C52 C50 C49 117.4(7) . . ?
C52 C50 C60 121.2(7) . . ?
C49 C50 C60 121.4(7) . . ?
C17 C18 C19 120.1(7) . . ?
C26 C25 C24 119.8(7) . . ?
N16 C21 C20 123.4(7) . . ?
N53 C54 C46 114.1(6) . . ?
N53 C54 C55 121.5(7) . . ?
C55 C54 C46 124.4(7) . . ?
C22 C23 C24 120.8(7) . . ?
N47 C46 C52 119.5(7) . . ?
N47 C46 C54 116.9(7) . . ?
C52 C46 C54 123.6(6) . . ?
C34 C36 C30 121.4(7) . . ?
C39 C40 C44 120.9(7) . . ?
C41 C40 C39 118.0(7) . . ?
C41 C40 C44 121.1(8) . . ?
C21 C20 C19 119.9(7) . . ?
N37 C38 C39 123.7(7) . . ?
N53 C58 C57 122.5(8) . . ?
C18 C19 C29 121.6(7) . . ?
C20 C19 C18 117.0(6) . . ?
C20 C19 C29 121.4(7) . . ?
C55 C56 C57 117.9(8) . . ?
C55 C56 C59 120.4(9) . . ?
C57 C56 C59 121.7(8) . . ?
C25 C24 C23 117.2(7) . . ?
C25 C24 C28 121.8(7) . . ?
C23 C24 C28 121.0(7) . . ?
C56 C55 C54 119.8(8) . . ?
C58 C57 C56 119.9(8) . . ?
C40 C41 C42 120.9(7) . . ?
N61 C62 C63 173(3) . . ?

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.569
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.637(3)
2 0.363(3)

####################################################################### 
# 
# 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_mx8642_tw
_database_code_depnum_ccdc_archive 'CCDC 2090230'
loop_
_audit_author_name
_audit_author_address
'Chun-Yun Ding'
;Institute of Chemistry Chinese Academy of Science
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C34 H32 F12 N6 P2 Ru'
_chemical_formula_weight         915.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.0588(2)
_cell_length_b                   12.1201(3)
_cell_length_c                   18.7011(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.822(3)
_cell_angle_gamma                90
_cell_volume                     1809.61(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17103
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      31.4150
_cell_measurement_theta_min      1.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.416
_diffrn_reflns_theta_min         1.680
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   7.00   0.50    1.50    --    5.00  45.00  90.00   52
  2  ω    -37.00  76.00   0.50    1.50    --   -8.00  45.00 -17.84  226
  3  ω    -54.00  66.00   0.50    1.50    --   -8.00  45.00 120.00  240
  4  ω    -95.00 -69.00   0.50    1.50    --   -8.00  45.00 -17.84   52
  5  ω    -85.00  77.00   0.50    1.50    --   -8.00  45.00 175.64  324
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0340772000
_diffrn_orient_matrix_UB_12      0.0386262000
_diffrn_orient_matrix_UB_13      0.0265492000
_diffrn_orient_matrix_UB_21      -0.0499020000
_diffrn_orient_matrix_UB_22      -0.0228553000
_diffrn_orient_matrix_UB_23      0.0247468000
_diffrn_orient_matrix_UB_31      0.0651181000
_diffrn_orient_matrix_UB_32      -0.0375533000
_diffrn_orient_matrix_UB_33      0.0121988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4759
_reflns_number_total             5232
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+6.1800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.834(3)
 0.166(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00M(H00M), C00O(H00O), C00Q(H00Q)
3.b Idealised Me refined as rotating group:
 C00K(H00C,H00D,H00F), C00N(H00K,H00L,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru01 Ru 0.500000 0.20161(3) 0.750000 0.02082(12) Uani 1 2 d S T P . .
P002 P 0.72455(17) 0.73037(12) 0.59097(8) 0.0434(3) Uani 1 1 d . . . . .
F003 F 0.8346(5) 0.7182(3) 0.66844(18) 0.0553(8) Uani 1 1 d . . . . .
N004 N 0.6390(4) 0.2141(3) 0.66582(16) 0.0245(6) Uani 1 1 d . . . . .
N005 N 0.3502(4) 0.0714(3) 0.71369(16) 0.0234(6) Uani 1 1 d . . . . .
N006 N 0.6577(4) 0.3305(3) 0.78505(18) 0.0268(6) Uani 1 1 d . . . . .
F007 F 0.6157(7) 0.7422(5) 0.5146(2) 0.0964(16) Uani 1 1 d . . . . .
C008 C 0.4134(5) -0.0300(3) 0.73174(19) 0.0253(7) Uani 1 1 d . . . . .
C009 C 0.7368(5) 0.3056(3) 0.6683(2) 0.0303(8) Uani 1 1 d . . . . .
C00A C 0.6629(5) 0.3848(3) 0.8482(2) 0.0310(8) Uani 1 1 d . . . . .
H00A H 0.615904 0.351643 0.885577 0.037 Uiso 1 1 calc R . . . .
C00B C 0.3178(6) -0.1246(3) 0.7176(2) 0.0318(8) Uani 1 1 d . . . . .
H00B H 0.363667 -0.193667 0.729737 0.038 Uiso 1 1 calc R . . . .
C00C C 0.7328(5) 0.3760(3) 0.7313(2) 0.0309(8) Uani 1 1 d . . . . .
C00D C 0.7357(6) 0.4884(4) 0.8597(3) 0.0370(9) Uani 1 1 d . . . . .
C00E C 0.1903(5) 0.0792(4) 0.6808(2) 0.0300(8) Uani 1 1 d . . . . .
H00E H 0.146915 0.148460 0.667482 0.036 Uiso 1 1 calc R . . . .
F00F F 0.7053(10) 0.8566(4) 0.6074(3) 0.127(3) Uani 1 1 d . . . . .
C00G C 0.6419(5) 0.1419(3) 0.6119(2) 0.0301(8) Uani 1 1 d . . . . .
H00G H 0.573911 0.079712 0.610673 0.036 Uiso 1 1 calc R . . . .
C00H C 0.8401(6) 0.3240(4) 0.6153(3) 0.0414(11) Uani 1 1 d . . . . .
H00H H 0.906515 0.386913 0.616896 0.050 Uiso 1 1 calc R . . . .
C00I C 0.1539(6) -0.1153(4) 0.6854(2) 0.0357(9) Uani 1 1 d . . . . .
H00I H 0.087215 -0.177719 0.676551 0.043 Uiso 1 1 calc R . . . .
C00J C 0.0902(5) -0.0121(4) 0.6666(2) 0.0344(9) Uani 1 1 d . . . . .
H00J H -0.019631 -0.004403 0.644409 0.041 Uiso 1 1 calc R . . . .
C00K C 0.7414(8) 0.5431(4) 0.9323(3) 0.0518(13) Uani 1 1 d . . . . .
H00C H 0.693580 0.494690 0.964662 0.078 Uiso 1 1 calc GR . . . .
H00D H 0.678706 0.610622 0.927163 0.078 Uiso 1 1 calc GR . . . .
H00F H 0.855626 0.558793 0.951467 0.078 Uiso 1 1 calc GR . . . .
C00L C 0.7423(6) 0.1557(4) 0.5575(2) 0.0376(10) Uani 1 1 d . . . . .
C00M C 0.7999(6) 0.4819(4) 0.7387(3) 0.0392(10) Uani 1 1 d . . . . .
H00M H 0.845465 0.514545 0.700845 0.047 Uiso 1 1 calc R . . . .
C00N C 0.7363(8) 0.0725(5) 0.4972(3) 0.0528(14) Uani 1 1 d . . . . .
H00K H 0.699532 0.002653 0.513499 0.079 Uiso 1 1 calc GR . . . .
H00L H 0.845909 0.064596 0.483219 0.079 Uiso 1 1 calc GR . . . .
H00N H 0.659506 0.097308 0.456636 0.079 Uiso 1 1 calc GR . . . .
C00O C 0.7980(7) 0.5372(4) 0.8021(3) 0.0449(11) Uani 1 1 d . . . . .
H00O H 0.839370 0.608844 0.806577 0.054 Uiso 1 1 calc R . . . .
F00P F 0.7302(12) 0.6053(4) 0.5805(3) 0.152(3) Uani 1 1 d . . . . .
C00Q C 0.8430(6) 0.2480(4) 0.5607(3) 0.0419(11) Uani 1 1 d . . . . .
H00Q H 0.913171 0.259124 0.525755 0.050 Uiso 1 1 calc R . . . .
F00R F 0.8816(7) 0.7556(9) 0.5572(3) 0.185(4) Uani 1 1 d . . . . .
F00S F 0.5656(6) 0.7130(7) 0.6305(3) 0.131(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N004 2.058(3) 2_656 ?
Ru01 N004 2.058(3) . ?
Ru01 N005 2.046(3) . ?
Ru01 N005 2.046(3) 2_656 ?
Ru01 N006 2.064(3) . ?
Ru01 N006 2.064(3) 2_656 ?
P002 F003 1.599(3) . ?
P002 F007 1.578(4) . ?
P002 F00F 1.572(5) . ?
P002 F00P 1.530(5) . ?
P002 F00R 1.521(5) . ?
P002 F00S 1.577(5) . ?
N004 C009 1.358(5) . ?
N004 C00G 1.338(5) . ?
N005 C008 1.355(5) . ?
N005 C00E 1.353(5) . ?
N006 C00A 1.348(5) . ?
N006 C00C 1.359(5) . ?
C008 C008 1.468(8) 2_656 ?
C008 C00B 1.387(5) . ?
C009 C00C 1.458(6) . ?
C009 C00H 1.396(6) . ?
C00A C00D 1.391(6) . ?
C00B C00I 1.380(6) . ?
C00C C00M 1.392(6) . ?
C00D C00K 1.506(7) . ?
C00D C00O 1.383(7) . ?
C00E C00J 1.374(6) . ?
C00G C00L 1.394(5) . ?
C00H C00Q 1.378(7) . ?
C00I C00J 1.379(7) . ?
C00L C00N 1.508(7) . ?
C00L C00Q 1.378(7) . ?
C00M C00O 1.363(7) . ?

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
N004 Ru01 N004 171.58(17) . 2_656 ?
N004 Ru01 N006 79.14(13) 2_656 2_656 ?
N004 Ru01 N006 94.43(13) 2_656 . ?
N004 Ru01 N006 94.44(13) . 2_656 ?
N004 Ru01 N006 79.14(13) . . ?
N005 Ru01 N004 87.28(12) 2_656 . ?
N005 Ru01 N004 99.25(12) 2_656 2_656 ?
N005 Ru01 N004 87.28(12) . 2_656 ?
N005 Ru01 N004 99.25(12) . . ?
N005 Ru01 N005 79.03(18) 2_656 . ?
N005 Ru01 N006 178.03(13) 2_656 2_656 ?
N005 Ru01 N006 99.71(13) . 2_656 ?
N005 Ru01 N006 99.71(13) 2_656 . ?
N005 Ru01 N006 178.03(13) . . ?
N006 Ru01 N006 81.59(19) 2_656 . ?
F007 P002 F003 179.9(3) . . ?
F00F P002 F003 88.3(2) . . ?
F00F P002 F007 91.8(3) . . ?
F00F P002 F00S 86.0(4) . . ?
F00P P002 F003 90.1(2) . . ?
F00P P002 F007 89.8(3) . . ?
F00P P002 F00F 174.0(5) . . ?
F00P P002 F00S 88.1(5) . . ?
F00R P002 F003 90.3(3) . . ?
F00R P002 F007 89.8(3) . . ?
F00R P002 F00F 89.7(5) . . ?
F00R P002 F00P 96.1(5) . . ?
F00R P002 F00S 175.0(5) . . ?
F00S P002 F003 87.1(3) . . ?
F00S P002 F007 92.8(3) . . ?
C009 N004 Ru01 114.0(3) . . ?
C00G N004 Ru01 126.6(3) . . ?
C00G N004 C009 119.4(3) . . ?
C008 N005 Ru01 115.6(2) . . ?
C00E N005 Ru01 125.3(3) . . ?
C00E N005 C008 118.6(3) . . ?
C00A N006 Ru01 126.3(3) . . ?
C00A N006 C00C 119.2(4) . . ?
C00C N006 Ru01 112.9(3) . . ?
N005 C008 C008 114.7(2) . 2_656 ?
N005 C008 C00B 121.5(4) . . ?
C00B C008 C008 123.8(2) . 2_656 ?
N004 C009 C00C 115.4(3) . . ?
N004 C009 C00H 120.3(4) . . ?
C00H C009 C00C 124.1(4) . . ?
N006 C00A C00D 122.6(4) . . ?
C00I C00B C008 119.3(4) . . ?
N006 C00C C009 115.0(4) . . ?
N006 C00C C00M 120.3(4) . . ?
C00M C00C C009 124.7(4) . . ?
C00A C00D C00K 119.8(5) . . ?
C00O C00D C00A 117.1(4) . . ?
C00O C00D C00K 123.1(4) . . ?
N005 C00E C00J 121.9(4) . . ?
N004 C00G C00L 122.9(4) . . ?
C00Q C00H C009 119.5(5) . . ?
C00J C00I C00B 119.1(4) . . ?
C00E C00J C00I 119.5(4) . . ?
C00G C00L C00N 120.1(5) . . ?
C00Q C00L C00G 117.5(4) . . ?
C00Q C00L C00N 122.3(4) . . ?
C00O C00M C00C 119.4(4) . . ?
C00M C00O C00D 121.0(4) . . ?
C00H C00Q C00L 120.4(4) . . ?

_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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.828
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.834(3)
2 0.166(3)

####################################################################### 
# 
# 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_mx8641
_database_code_depnum_ccdc_archive 'CCDC 2090231'
loop_
_audit_author_name
_audit_author_address
'Chun-Yun Ding'
;Institute of Chemistry Chinese Academy of Science
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N6 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H42 F12 N8 P2 Ru'
_chemical_formula_weight         1025.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N P F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5706(2)
_cell_length_b                   14.2041(2)
_cell_length_c                   14.5719(2)
_cell_angle_alpha                62.387(2)
_cell_angle_beta                 88.313(2)
_cell_angle_gamma                87.318(2)
_cell_volume                     2119.70(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25810
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      31.3810
_cell_measurement_theta_min      1.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.394
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  52.00   0.50    1.50    --    5.00  45.00 150.00  246
  2  ω    -73.00 -47.00   0.50    1.50    --   -8.00  45.00 -15.95   52
  3  ω    -22.00  61.00   0.50    1.50    --   -8.00  45.00 -15.95  166
  4  ω    -96.00  16.00   0.50    1.50    --   -8.00  45.00  26.61  224
  5  ω    -96.00  81.00   0.50    1.50    --   -8.00  45.00  90.00  354
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352739000
_diffrn_orient_matrix_UB_12      -0.0440887000
_diffrn_orient_matrix_UB_13      0.0044255000
_diffrn_orient_matrix_UB_21      -0.0494416000
_diffrn_orient_matrix_UB_22      -0.0243017000
_diffrn_orient_matrix_UB_23      -0.0059539000
_diffrn_orient_matrix_UB_31      0.0088183000
_diffrn_orient_matrix_UB_32      0.0254164000
_diffrn_orient_matrix_UB_33      -0.0544318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10482
_reflns_number_total             11533
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+1.9205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0813
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00R(H00R), C00U(H00U), C00W(H00W),
 C00Z(H00Z), C010(H010), C012(H012), C013(H013), C015(H015), C018(H018),
 C019(H019), C01C(H01G), C01D(H01H), C01F(H01L), C01G(H01M), C01I(H01Q)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01E(H01I,H01J,H01K), C01H(H01N,
 H01O,H01P), C01K(H01R,H01S,H01T), C01L(H01U,H01V,H01W), C01O(H01X,H01Y,H),
 C01P(H01Z,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_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
Ru01 Ru 0.69685(2) 0.33560(2) 0.82637(2) 0.01404(4) Uani 1 1 d . . . . .
P002 P 0.19859(4) 0.33568(4) 0.82828(4) 0.02423(10) Uani 1 1 d . . . . .
P003 P 0.75453(6) 0.08386(5) 0.61217(5) 0.04272(15) Uani 1 1 d . . . . .
F004 F 0.27995(12) 0.34461(12) 0.73435(10) 0.0422(3) Uani 1 1 d . . . . .
F005 F 0.27836(12) 0.23800(10) 0.90715(10) 0.0411(3) Uani 1 1 d . . . . .
F006 F 0.27874(12) 0.41540(11) 0.84461(11) 0.0419(3) Uani 1 1 d . . . . .
F007 F 0.11826(12) 0.33042(12) 0.92109(11) 0.0449(3) Uani 1 1 d . . . . .
F008 F 0.12035(13) 0.25271(12) 0.81654(12) 0.0483(3) Uani 1 1 d . . . . .
F009 F 0.69979(14) 0.09826(13) 0.50808(11) 0.0517(4) Uani 1 1 d . . . . .
F00A F 0.12025(13) 0.43178(12) 0.74777(11) 0.0512(4) Uani 1 1 d . . . . .
F00B F 0.70092(14) 0.19552(11) 0.59517(12) 0.0526(4) Uani 1 1 d . . . . .
N00C N 0.60268(12) 0.45780(10) 0.71002(10) 0.0160(2) Uani 1 1 d . . . . .
N00D N 0.79015(12) 0.35455(11) 0.69626(11) 0.0171(3) Uani 1 1 d . . . . .
N00E N 0.60634(12) 0.33552(10) 0.95093(10) 0.0166(2) Uani 1 1 d . . . . .
N00F N 0.79027(12) 0.20509(11) 0.93398(10) 0.0173(3) Uani 1 1 d . . . . .
N00G N 0.78433(12) 0.44715(10) 0.84835(11) 0.0171(3) Uani 1 1 d . . . . .
N00H N 0.61002(12) 0.21177(11) 0.82587(10) 0.0169(3) Uani 1 1 d . . . . .
C00I C 0.75145(15) 0.45693(13) 0.93377(13) 0.0199(3) Uani 1 1 d . . . . .
C00J C 0.65155(15) 0.39558(13) 0.99020(13) 0.0198(3) Uani 1 1 d . . . . .
C00K C 0.50589(14) 0.50698(13) 0.72257(13) 0.0185(3) Uani 1 1 d . . . . .
H00K H 0.477035 0.484487 0.789429 0.022 Uiso 1 1 calc R . . . .
C00L C 0.74900(15) 0.10900(13) 0.95571(13) 0.0205(3) Uani 1 1 d . . . . .
C00M C 0.64838(15) 0.11283(13) 0.89502(13) 0.0203(3) Uani 1 1 d . . . . .
C00N C 0.88306(15) 0.20732(13) 0.98629(13) 0.0212(3) Uani 1 1 d . . . . .
H00N H 0.911312 0.273164 0.971393 0.025 Uiso 1 1 calc R . . . .
C00O C 0.51992(14) 0.22061(13) 0.76549(13) 0.0200(3) Uani 1 1 d . . . . .
H00O H 0.494286 0.288375 0.717518 0.024 Uiso 1 1 calc R . . . .
C00P C 0.92694(16) 0.57910(14) 0.81006(16) 0.0260(4) Uani 1 1 d . . . . .
C00Q C 0.44645(15) 0.58951(13) 0.64140(13) 0.0209(3) Uani 1 1 d . . . . .
C00R C 0.60105(18) 0.40165(16) 1.07500(15) 0.0284(4) Uani 1 1 d . . . . .
H00R H 0.632598 0.443692 1.100653 0.034 Uiso 1 1 calc R . . . .
C00S C 0.75046(14) 0.43380(13) 0.60471(12) 0.0189(3) Uani 1 1 d . . . . .
C00T C 0.64499(14) 0.49082(13) 0.61257(13) 0.0185(3) Uani 1 1 d . . . . .
C00U C 0.88662(15) 0.29859(14) 0.69469(13) 0.0211(3) Uani 1 1 d . . . . .
H00U H 0.912858 0.243318 0.756924 0.025 Uiso 1 1 calc R . . . .
C00V C 0.45644(16) 0.28276(14) 1.08232(13) 0.0232(3) Uani 1 1 d . . . . .
C00W C 0.51136(14) 0.28098(13) 0.99700(13) 0.0194(3) Uani 1 1 d . . . . .
H00W H 0.480674 0.239659 0.970114 0.023 Uiso 1 1 calc R . . . .
C00X C 0.46330(15) 0.13410(14) 0.77096(14) 0.0234(3) Uani 1 1 d . . . . .
F00Y F 0.8071(2) -0.02849(16) 0.63039(18) 0.0994(9) Uani 1 1 d . . . . .
C00Z C 0.86933(15) 0.50793(13) 0.78851(14) 0.0215(3) Uani 1 1 d . . . . .
H00Z H 0.890881 0.502107 0.729309 0.026 Uiso 1 1 calc R . . . .
C010 C 0.59452(17) 0.02288(14) 0.90575(16) 0.0276(4) Uani 1 1 d . . . . .
H010 H 0.620889 -0.044313 0.954397 0.033 Uiso 1 1 calc R . . . .
C011 C 0.33875(16) 0.64171(15) 0.66011(15) 0.0278(4) Uani 1 1 d . . . . .
H01A H 0.298101 0.590692 0.719483 0.042 Uiso 1 1 calc GR . . . .
H01B H 0.289916 0.668188 0.600496 0.042 Uiso 1 1 calc GR . . . .
H01C H 0.359431 0.699606 0.672320 0.042 Uiso 1 1 calc GR . . . .
C012 C 0.80074(17) 0.01497(14) 1.02953(16) 0.0293(4) Uani 1 1 d . . . . .
H012 H 0.771525 -0.050231 1.043345 0.035 Uiso 1 1 calc R . . . .
C013 C 0.80843(17) 0.52293(16) 0.96237(16) 0.0296(4) Uani 1 1 d . . . . .
H013 H 0.787313 0.526346 1.022860 0.036 Uiso 1 1 calc R . . . .
F014 F 0.86425(16) 0.1411(2) 0.5488(3) 0.1109(10) Uani 1 1 d . . . . .
C015 C 0.50175(17) 0.03371(15) 0.84390(16) 0.0283(4) Uani 1 1 d . . . . .
H015 H 0.465006 -0.026212 0.851072 0.034 Uiso 1 1 calc R . . . .
C016 C 0.94908(15) 0.31917(16) 0.60481(15) 0.0254(4) Uani 1 1 d . . . . .
C017 C 0.35112(18) 0.21978(17) 1.13084(16) 0.0313(4) Uani 1 1 d . . . . .
H01D H 0.301683 0.223161 1.077545 0.047 Uiso 1 1 calc GR . . . .
H01E H 0.310125 0.248813 1.170767 0.047 Uiso 1 1 calc GR . . . .
H01F H 0.374163 0.147055 1.175246 0.047 Uiso 1 1 calc GR . . . .
C018 C 0.50381(18) 0.34498(16) 1.12102(15) 0.0288(4) Uani 1 1 d . . . . .
H018 H 0.469958 0.348494 1.178089 0.035 Uiso 1 1 calc R . . . .
C019 C 0.89664(17) 0.58348(16) 0.90050(17) 0.0306(4) Uani 1 1 d . . . . .
H019 H 0.935755 0.627287 0.919666 0.037 Uiso 1 1 calc R . . . .
F01A F 0.6382(3) 0.02903(18) 0.66948(18) 0.1128(10) Uani 1 1 d . . . . .
C01B C 0.93927(16) 0.11647(15) 1.06157(14) 0.0258(4) Uani 1 1 d . . . . .
C01C C 0.80801(16) 0.45813(15) 0.51200(14) 0.0261(4) Uani 1 1 d . . . . .
H01G H 0.779568 0.512419 0.450129 0.031 Uiso 1 1 calc R . . . .
C01D C 0.89609(17) 0.01931(15) 1.08224(16) 0.0306(4) Uani 1 1 d . . . . .
H01H H 0.931317 -0.043231 1.131720 0.037 Uiso 1 1 calc R . . . .
C01E C 1.0162(2) 0.65000(19) 0.7363(2) 0.0416(5) Uani 1 1 d . . . . .
H01I H 1.058600 0.612508 0.704930 0.062 Uiso 1 1 calc GR . . . .
H01J H 1.068479 0.670225 0.773480 0.062 Uiso 1 1 calc GR . . . .
H01K H 0.978444 0.712506 0.683481 0.062 Uiso 1 1 calc GR . . . .
C01F C 0.58959(16) 0.57232(14) 0.52773(13) 0.0252(4) Uani 1 1 d . . . . .
H01L H 0.619373 0.593486 0.461362 0.030 Uiso 1 1 calc R . . . .
C01G C 0.90774(17) 0.40100(17) 0.51258(15) 0.0285(4) Uani 1 1 d . . . . .
H01M H 0.947505 0.417344 0.450935 0.034 Uiso 1 1 calc R . . . .
C01H C 1.05660(18) 0.2548(2) 0.60772(17) 0.0360(5) Uani 1 1 d . . . . .
H01N H 1.123275 0.292253 0.608352 0.054 Uiso 1 1 calc GR . . . .
H01O H 1.059713 0.243483 0.547640 0.054 Uiso 1 1 calc GR . . . .
H01P H 1.055691 0.187443 0.669017 0.054 Uiso 1 1 calc GR . . . .
C01I C 0.49035(16) 0.62181(14) 0.54206(14) 0.0255(4) Uani 1 1 d . . . . .
H01Q H 0.453061 0.676489 0.485493 0.031 Uiso 1 1 calc R . . . .
F01J F 0.8063(3) 0.0698(2) 0.7160(2) 0.1508(16) Uani 1 1 d . . . . .
C01K C 0.36511(18) 0.14786(17) 0.70013(17) 0.0339(4) Uani 1 1 d . . . . .
H01R H 0.292896 0.146286 0.734896 0.051 Uiso 1 1 calc GR . . . .
H01S H 0.369246 0.091268 0.681423 0.051 Uiso 1 1 calc GR . . . .
H01T H 0.370422 0.214833 0.638793 0.051 Uiso 1 1 calc GR . . . .
C01L C 1.04215(19) 0.12469(18) 1.11712(17) 0.0382(5) Uani 1 1 d . . . . .
H01U H 1.105728 0.151438 1.069309 0.057 Uiso 1 1 calc GR . . . .
H01V H 1.063393 0.055659 1.171820 0.057 Uiso 1 1 calc GR . . . .
H01W H 1.023259 0.172222 1.145842 0.057 Uiso 1 1 calc GR . . . .
N01M N 0.7396(3) 0.7237(2) 0.6124(3) 0.0840(10) Uani 1 1 d . . . . .
C01N C 0.6674(3) 0.7856(2) 0.5948(2) 0.0547(7) Uani 1 1 d . . . . .
C01O C 0.5740(3) 0.8643(2) 0.5705(3) 0.0643(8) Uani 1 1 d . . . . .
H01X H 0.604199 0.934154 0.533462 0.096 Uiso 1 1 calc GR . . . .
H01Y H 0.537549 0.856679 0.633526 0.096 Uiso 1 1 calc GR . . . .
H H 0.518277 0.854555 0.528473 0.096 Uiso 1 1 calc GR . . . .
C01P C 0.8736(4) 0.0344(3) 0.3728(3) 0.0871(12) Uani 1 1 d . . . . .
H01Z H 0.934802 0.009277 0.342802 0.131 Uiso 1 1 calc GR . . . .
HA H 0.840201 -0.025000 0.430452 0.131 Uiso 1 1 calc GR . . . .
HB H 0.904153 0.081246 0.396038 0.131 Uiso 1 1 calc GR . . . .
C01Q C 0.7858(4) 0.0910(3) 0.2960(4) 0.0815(12) Uani 1 1 d . . . . .
N01R N 0.7188(5) 0.1340(4) 0.2367(4) 0.1287(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00C 2.0684(13) . ?
Ru01 N00D 2.0654(14) . ?
Ru01 N00E 2.0683(14) . ?
Ru01 N00F 2.0692(13) . ?
Ru01 N00G 2.0682(13) . ?
Ru01 N00H 2.0690(14) . ?
P002 F004 1.5968(13) . ?
P002 F005 1.6007(13) . ?
P002 F006 1.6000(13) . ?
P002 F007 1.5930(14) . ?
P002 F008 1.5916(14) . ?
P002 F00A 1.5887(13) . ?
P003 F009 1.5814(16) . ?
P003 F00B 1.5857(14) . ?
P003 F00Y 1.5850(17) . ?
P003 F014 1.567(2) . ?
P003 F01A 1.595(3) . ?
P003 F01J 1.5650(19) . ?
N00C C00K 1.345(2) . ?
N00C C00T 1.356(2) . ?
N00D C00S 1.361(2) . ?
N00D C00U 1.346(2) . ?
N00E C00J 1.357(2) . ?
N00E C00W 1.346(2) . ?
N00F C00L 1.357(2) . ?
N00F C00N 1.345(2) . ?
N00G C00I 1.357(2) . ?
N00G C00Z 1.343(2) . ?
N00H C00M 1.357(2) . ?
N00H C00O 1.348(2) . ?
C00I C00J 1.465(2) . ?
C00I C013 1.387(2) . ?
C00J C00R 1.388(2) . ?
C00K C00Q 1.390(2) . ?
C00L C00M 1.466(2) . ?
C00L C012 1.390(2) . ?
C00M C010 1.389(2) . ?
C00N C01B 1.394(2) . ?
C00O C00X 1.388(2) . ?
C00P C00Z 1.391(2) . ?
C00P C019 1.382(3) . ?
C00P C01E 1.505(3) . ?
C00Q C011 1.503(2) . ?
C00Q C01I 1.388(3) . ?
C00R C018 1.380(3) . ?
C00S C00T 1.464(2) . ?
C00S C01C 1.387(2) . ?
C00T C01F 1.389(2) . ?
C00U C016 1.390(2) . ?
C00V C00W 1.390(2) . ?
C00V C017 1.500(3) . ?
C00V C018 1.388(3) . ?
C00X C015 1.387(3) . ?
C00X C01K 1.502(3) . ?
C010 C015 1.379(3) . ?
C012 C01D 1.382(3) . ?
C013 C019 1.380(3) . ?
C016 C01G 1.387(3) . ?
C016 C01H 1.499(2) . ?
C01B C01D 1.384(3) . ?
C01B C01L 1.498(3) . ?
C01C C01G 1.377(3) . ?
C01F C01I 1.379(3) . ?
N01M C01N 1.128(4) . ?
C01N C01O 1.444(4) . ?
C01P C01Q 1.445(6) . ?
C01Q N01R 1.108(6) . ?

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
N00C Ru01 N00F 174.17(5) . . ?
N00C Ru01 N00H 96.86(5) . . ?
N00D Ru01 N00C 78.53(5) . . ?
N00D Ru01 N00E 173.20(5) . . ?
N00D Ru01 N00F 97.68(5) . . ?
N00D Ru01 N00G 95.29(5) . . ?
N00D Ru01 N00H 90.61(5) . . ?
N00E Ru01 N00C 97.63(5) . . ?
N00E Ru01 N00F 86.57(5) . . ?
N00E Ru01 N00H 95.44(5) . . ?
N00G Ru01 N00C 89.23(5) . . ?
N00G Ru01 N00E 78.96(5) . . ?
N00G Ru01 N00F 95.57(5) . . ?
N00G Ru01 N00H 172.26(5) . . ?
N00H Ru01 N00F 78.65(5) . . ?
F004 P002 F005 89.85(8) . . ?
F004 P002 F006 89.75(8) . . ?
F006 P002 F005 89.21(8) . . ?
F007 P002 F004 178.25(8) . . ?
F007 P002 F005 91.05(8) . . ?
F007 P002 F006 88.77(7) . . ?
F008 P002 F004 91.26(8) . . ?
F008 P002 F005 88.70(8) . . ?
F008 P002 F006 177.69(8) . . ?
F008 P002 F007 90.27(8) . . ?
F00A P002 F004 88.89(8) . . ?
F00A P002 F005 178.55(8) . . ?
F00A P002 F006 91.50(9) . . ?
F00A P002 F007 90.23(8) . . ?
F00A P002 F008 90.61(9) . . ?
F009 P003 F00B 91.51(9) . . ?
F009 P003 F00Y 88.76(10) . . ?
F009 P003 F01A 87.55(13) . . ?
F00B P003 F01A 89.70(11) . . ?
F00Y P003 F00B 179.27(14) . . ?
F00Y P003 F01A 89.63(15) . . ?
F014 P003 F009 88.80(13) . . ?
F014 P003 F00B 89.14(11) . . ?
F014 P003 F00Y 91.54(14) . . ?
F014 P003 F01A 176.14(17) . . ?
F01J P003 F009 178.90(16) . . ?
F01J P003 F00B 87.91(10) . . ?
F01J P003 F00Y 91.81(11) . . ?
F01J P003 F014 92.1(2) . . ?
F01J P003 F01A 91.52(19) . . ?
C00K N00C Ru01 126.24(11) . . ?
C00K N00C C00T 118.11(14) . . ?
C00T N00C Ru01 115.64(10) . . ?
C00S N00D Ru01 115.61(11) . . ?
C00U N00D Ru01 126.19(11) . . ?
C00U N00D C00S 118.18(14) . . ?
C00J N00E Ru01 114.77(11) . . ?
C00W N00E Ru01 127.02(11) . . ?
C00W N00E C00J 118.18(14) . . ?
C00L N00F Ru01 115.45(11) . . ?
C00N N00F Ru01 126.30(11) . . ?
C00N N00F C00L 118.18(14) . . ?
C00I N00G Ru01 114.88(11) . . ?
C00Z N00G Ru01 126.94(11) . . ?
C00Z N00G C00I 118.18(14) . . ?
C00M N00H Ru01 115.33(11) . . ?
C00O N00H Ru01 126.43(11) . . ?
C00O N00H C00M 118.23(14) . . ?
N00G C00I C00J 115.28(14) . . ?
N00G C00I C013 121.14(16) . . ?
C013 C00I C00J 123.57(16) . . ?
N00E C00J C00I 115.57(14) . . ?
N00E C00J C00R 121.15(16) . . ?
C00R C00J C00I 123.18(15) . . ?
N00C C00K C00Q 123.81(15) . . ?
N00F C00L C00M 115.08(14) . . ?
N00F C00L C012 121.42(16) . . ?
C012 C00L C00M 123.50(16) . . ?
N00H C00M C00L 115.32(14) . . ?
N00H C00M C010 121.17(16) . . ?
C010 C00M C00L 123.51(15) . . ?
N00F C00N C01B 123.67(16) . . ?
N00H C00O C00X 123.59(16) . . ?
C00Z C00P C01E 121.10(18) . . ?
C019 C00P C00Z 117.16(17) . . ?
C019 C00P C01E 121.73(17) . . ?
C00K C00Q C011 121.47(16) . . ?
C01I C00Q C00K 117.38(16) . . ?
C01I C00Q C011 121.15(15) . . ?
C018 C00R C00J 119.65(17) . . ?
N00D C00S C00T 115.02(14) . . ?
N00D C00S C01C 121.50(16) . . ?
C01C C00S C00T 123.47(15) . . ?
N00C C00T C00S 115.16(14) . . ?
N00C C00T C01F 121.18(15) . . ?
C01F C00T C00S 123.66(15) . . ?
N00D C00U C016 123.36(16) . . ?
C00W C00V C017 121.55(16) . . ?
C018 C00V C00W 116.99(17) . . ?
C018 C00V C017 121.46(17) . . ?
N00E C00W C00V 123.91(16) . . ?
C00O C00X C01K 121.64(17) . . ?
C015 C00X C00O 117.40(16) . . ?
C015 C00X C01K 120.96(16) . . ?
N00G C00Z C00P 123.73(16) . . ?
C015 C010 C00M 119.67(17) . . ?
C01D C012 C00L 119.33(17) . . ?
C019 C013 C00I 119.57(17) . . ?
C010 C015 C00X 119.91(16) . . ?
C00U C016 C01H 121.10(17) . . ?
C01G C016 C00U 117.47(16) . . ?
C01G C016 C01H 121.43(17) . . ?
C00R C018 C00V 120.12(17) . . ?
C013 C019 C00P 120.06(17) . . ?
C00N C01B C01L 120.91(17) . . ?
C01D C01B C00N 117.22(17) . . ?
C01D C01B C01L 121.87(17) . . ?
C01G C01C C00S 119.26(17) . . ?
C012 C01D C01B 120.19(16) . . ?
C01I C01F C00T 119.91(16) . . ?
C01C C01G C016 120.22(17) . . ?
C01F C01I C00Q 119.61(16) . . ?
N01M C01N C01O 178.8(3) . . ?
N01R C01Q C01P 179.5(5) . . ?

_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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_tx3098_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2090227'
loop_
_audit_author_name
_audit_author_address
'Chun-Yun Ding'
;Institute of Chemistry Chinese Academy of Science
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_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         'C34 H32 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C34 H32 F12 N6 P2 Ru'
_chemical_formula_weight         915.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.59920(10)
_cell_length_b                   14.2094(2)
_cell_length_c                   17.6301(2)
_cell_angle_alpha                82.6650(10)
_cell_angle_beta                 85.9820(10)
_cell_angle_gamma                82.4220(10)
_cell_volume                     2114.82(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41406
_cell_measurement_temperature    170.00(15)
_cell_measurement_theta_max      73.0430
_cell_measurement_theta_min      2.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.488
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_temperature      170.00(15)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  54.00   0.50    0.15    --   47.20 -56.00 -85.00  112
  2  ω     31.00  68.00   0.50    0.90    --  103.25 -56.00 -85.00   74
  3  ω     46.00  71.00   0.50    0.90    --  103.25 -94.00 -90.00   50
  4  ω     64.00 106.00   0.50    0.90    --  103.25 -94.00-120.00   84
  5  ω     83.00 111.00   0.50    0.90    --  103.25-125.00-180.00   56
  6  ω     40.00  92.00   0.50    0.90    --  103.25 -77.00 -90.00  104
  7  ω     79.00 108.00   0.50    0.90    --  103.25 -77.00 -30.00   58
  8  ω     48.00  81.00   0.50    0.90    --  103.25 -94.00  60.00   66
  9  ω     71.00 108.00   0.50    0.90    --  103.25 -77.00  90.00   74
 10  ω     96.00 121.00   0.50    0.15    --   47.20  19.00 120.00   50
 11  ω    114.00 139.00   0.50    0.15    --   66.00  73.00 129.12   50
 12  ω    105.00 130.00   0.50    0.90    --  103.25  56.00  56.00   50
 13  ω    128.00 154.00   0.50    0.90    --  103.25  77.00 -30.00   52
 14  ω     89.00 115.00   0.50    0.15    --   58.00  78.00-153.21   52
 15  ω     45.00  71.00   0.50    0.15    --   66.00  77.00 -92.28   52
 16  ω     47.00  77.00   0.50    0.15    --   70.00  78.00 -31.26   60
 17  ω     83.00 110.00   0.50    0.15    --   70.00  78.00 -31.26   54
 18  ω     82.00 120.00   0.50    0.90    --  103.25  77.00 -30.00   76
 19  ω     44.00  71.00   0.50    0.15    --   47.20  56.00  56.00   54
 20  ω     48.00  74.00   0.50    0.15    --   70.00  75.00   4.09   52
 21  ω     30.00  66.00   0.50    0.15    --   54.00  80.00 -13.71   72
 22  ω     38.00  64.00   0.50    0.15    --   58.00  74.00 -70.44   52
 23  ω     39.00  65.00   0.50    0.15    --   62.00  78.00 -50.47   52
 24  ω     25.00  51.00   0.50    0.15    --   47.20  77.00 -30.00   52
 25  ω     13.00  41.00   0.50    0.15    --   42.00  92.00-113.80   56
 26  ω     29.00  55.00   0.50    0.15    --   50.00  80.00-102.41   52
 27  ω     36.00  67.00   0.50    0.15    --   58.00  78.00-153.21   62
 28  ω     28.00  54.00   0.50    0.15    --   47.20  77.00-180.00   52
 29  ω     31.00  57.00   0.50    0.15    --   54.00  80.00-168.76   52
 30  ω    -13.00  24.00   0.50    0.15    --   18.00  97.00 -70.56   74
 31  ω     -2.00  25.00   0.50    0.15    --  -47.20  56.00  56.00   54
 32  ω    -44.00 -19.00   0.50    0.15    --    6.00 131.00 172.85   50
 33  ω    -16.00  16.00   0.50    0.15    --   18.00 101.00 113.09   64
 34  ω     -7.00  18.00   0.50    0.15    --   26.00  99.00 154.65   50
 35  ω     13.00  38.00   0.50    0.15    --   42.00  90.00 107.50   50
 36  ω     30.00  56.00   0.50    0.15    --   54.00  80.00 137.45   52
 37  ω     45.00  71.00   0.50    0.15    --   66.00  73.00 129.12   52
 38  ω     36.00  94.00   0.50    0.15    --   47.20  19.00 120.00  116
 39  ω     46.00  74.00   0.50    0.90    --  103.25 -61.00 120.00   56
 40  ω     38.00  69.00   0.50    0.90    --  103.25 -77.00  90.00   62
 41  ω     36.00  92.00   0.50    0.90    --  103.25-125.00  30.00  112
 42  ω     33.00  71.00   0.50    0.90    --  103.25 -61.00   0.00   76
 43  ω     32.00  69.00   0.50    0.90    --  103.25 -77.00 -30.00   74
 44  ω     32.00 108.00   0.50    0.90    --  103.25-106.00-121.74  152
 45  ω     32.00  65.00   0.50    0.90    --  103.25-125.00-180.00   66
 46  ω     36.00  62.00   0.50    0.15    --   58.00  76.00  80.12   52
 47  ω     35.00  61.00   0.50    0.15    --   58.00  79.00  97.41   52
 48  ω     34.00  61.00   0.50    0.15    --   58.00  79.00 160.22   54
 49  ω      9.00  34.00   0.50    0.15    --   38.00  91.00  78.69   50
 50  ω     34.00  69.00   0.50    0.15    --   58.00  79.00  44.76   70
 51  ω    -25.00  47.00   0.50    0.15    --   47.20 -38.00 120.00  144
 52  ω     34.00 104.00   0.50    0.90    --  103.25 -94.00  90.00  140
 53  ω    -60.00  -8.00   0.50    0.15    --  -47.20  56.00  56.00  104
 54  ω    -61.00 -26.00   0.50    0.90    --  -99.00  56.00  56.00   70
 55  ω    -67.00 -34.00   0.50    0.90    --  -99.00  61.00 150.00   66
 56  ω   -112.00 -76.00   0.50    0.90    --  -99.00 125.00  30.00   72
 57  ω   -126.00 -91.00   0.50    0.90    --  -99.00 144.00 -59.67   70
 58  ω    -68.00 -27.00   0.50    0.90    --  -99.00  61.00-150.00   82
 59  ω    -66.00 -37.00   0.50    0.90    --  -99.00  61.00 -90.00   58
 60  ω   -117.00 -63.00   0.50    0.15    --  -47.20 -56.00 -85.00  108
 61  ω    -61.00 -30.00   0.50    0.15    --  -54.00 -79.00  -2.20   62
 62  ω    -75.00 -49.00   0.50    0.15    --  -70.00 -73.00  80.78   52
 63  ω    -77.00 -51.00   0.50    0.15    --  -70.00 -73.00 130.18   52
 64  ω    -69.00 -43.00   0.50    0.15    --  -66.00 -77.00 157.99   52
 65  ω    -86.00 -60.00   0.50    0.90    --  -82.00 -74.00  99.74   52
 66  ω    -78.00 -53.00   0.50    0.90    --  -74.00 -72.00  54.40   50
 67  ω    -79.00 -53.00   0.50    0.90    --  -74.00 -72.00   9.94   52
 68  ω    -80.00 -54.00   0.50    0.90    --  -78.00 -80.00 -79.62   52
 69  ω    -74.00 -49.00   0.50    0.15    --  -70.00 -73.00-126.44   50
 70  ω    -77.00 -51.00   0.50    0.90    --  -74.00 -77.00-127.42   52
 71  ω    -79.00 -53.00   0.50    0.90    --  -74.00 -72.00-170.94   52
 72  ω    -90.00 -57.00   0.50    0.90    --  -74.00 -66.00 -84.84   66
 73  ω    -88.00 -60.00   0.50    0.90    --  -82.00 -74.00-138.67   56
 74  ω    -89.00 -63.00   0.50    0.90    --  -82.00 -71.00-158.45   52
 75  ω    -91.00 -64.00   0.50    0.90    --  -86.00 -74.00-102.90   54
 76  ω    -94.00 -60.00   0.50    0.90    --  -82.00 -74.00 -45.12   68
 77  ω    -88.00 -62.00   0.50    0.90    --  -82.00 -71.00 -36.43   52
 78  ω    -91.00 -65.00   0.50    0.90    --  -86.00 -72.00 -20.81   52
 79  ω    -92.00 -67.00   0.50    0.90    --  -90.00 -76.00  19.72   50
 80  ω    -93.00 -60.00   0.50    0.90    --  -82.00 -74.00  46.27   66
 81  ω    -91.00 -64.00   0.50    0.90    --  -82.00 -65.00 111.44   54
 82  ω    -86.00 -60.00   0.50    0.90    --  -82.00 -74.00 168.66   52
 83  ω    -89.00 -60.00   0.50    0.90    --  -82.00 -74.00 176.90   58
 84  ω    -88.00 -62.00   0.50    0.90    --  -86.00 -79.00 153.19   52
 85  ω    -97.00 -71.00   0.50    0.90    --  -90.00 -67.00  86.28   52
 86  ω    -94.00 -67.00   0.50    0.90    --  -90.00 -77.00  55.74   54
 87  ω    -97.00 -71.00   0.50    0.90    --  -90.00 -68.00 -15.18   52
 88  ω   -102.00 -68.00   0.50    0.90    --  -90.00 -75.00 -46.88   68
 89  ω   -102.00 -70.00   0.50    0.90    --  -90.00 -69.00 -94.05   64
 90  ω    -92.00 -66.00   0.50    0.90    --  -90.00 -79.00-123.68   52
 91  ω   -101.00 -75.00   0.50    0.90    --  -98.00 -78.00 -97.12   52
 92  ω   -102.00 -76.00   0.50    0.90    --  -99.00 -77.00 -60.00   52
 93  ω   -103.00 -78.00   0.50    0.90    --  -99.00 -73.00 -26.08   50
 94  ω   -103.00 -77.00   0.50    0.90    --  -99.00 -75.00   6.93   52
 95  ω   -108.00 -80.00   0.50    0.90    --  -99.00 -77.00  60.00   56
 96  ω   -103.00 -77.00   0.50    0.90    --  -99.00 -77.00 120.00   52
 97  ω   -101.00 -67.00   0.50    0.90    --  -90.00 -77.00 143.01   68
 98  ω   -106.00 -76.00   0.50    0.90    --  -99.00 -77.00 171.21   60
 99  ω   -110.00 -76.00   0.50    0.90    --  -99.00 -77.00 150.00   68
100  ω   -135.00-110.00   0.50    0.15    --  -66.00 -77.00 157.99   50
101  ω   -150.00-116.00   0.50    0.90    --  -99.00 -77.00 150.00   68
102  ω   -158.00-132.00   0.50    0.90    --  -90.00 -77.00 143.01   52
103  ω   -160.00 -99.00   0.50    0.90    --  -90.00 -77.00  55.74  122
104  ω   -135.00-105.00   0.50    0.90    --  -90.00 -68.00 -15.18   60
105  ω   -143.00-113.00   0.50    0.90    --  -98.00 -78.00 -97.12   60
106  ω   -124.00 -72.00   0.50    0.90    --  -90.00 -67.00-124.46  104
107  ω   -142.00 -84.00   0.50    0.15    --  -70.00 -73.00-126.44  116
108  ω   -134.00 -77.00   0.50    0.90    --  -99.00 -75.00-143.51  114
109  ω   -156.00 -65.00   0.50    0.90    --  -86.00 -73.00 -65.97  182
110  ω   -140.00-114.00   0.50    0.90    --  -99.00 -77.00  60.00   52
111  ω   -152.00-126.00   0.50    0.90    --  -90.00 -76.00  19.72   52
112  ω   -167.00-110.00   0.50    0.90    --  -99.00 -73.00 -26.08  114
113  ω   -164.00-125.00   0.50    0.90    --  -99.00 -56.00 -85.00   78
114  ω   -156.00-123.00   0.50    0.90    --  -90.00 -79.00-123.68   66
115  ω   -150.00 -75.00   0.50    0.90    --  -99.00 -79.00-150.53  150
116  ω   -163.00 -80.00   0.50    0.90    --  -99.00 -67.00  -1.90  166
117  ω   -167.00 -81.00   0.50    0.90    --  -99.00 -67.00 -50.03  172
118  ω   -164.00 -78.00   0.50    0.90    --  -99.00 -77.00-128.47  172
119  ω   -166.00 -79.00   0.50    0.90    --  -99.00 -70.00-175.33  174
120  ω   -167.00 -77.00   0.50    0.90    --  -99.00 -79.00 -74.52  180
121  ω   -168.00 -76.00   0.50    0.90    --  -99.00 -77.00  90.00  184
122  ω   -164.00 -80.00   0.50    0.90    --  -99.00 -67.00 120.54  168
123  ω   -168.00 -81.00   0.50    0.90    --  -99.00 -68.00 104.81  174
124  ω   -165.00-113.00   0.50    0.90    --  -99.00 -77.00 171.21  104
125  ω   -168.00 -80.00   0.50    0.90    --  -99.00 -69.00  35.59  176
126  ω   -120.00 -66.00   0.50    0.90    --  -99.00 136.00 140.73  108
127  ω    -60.00 -35.00   0.50    0.15    --   14.00 166.00 -49.61   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8092
_reflns_number_total             8456
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         4.202
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8456
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1526P)²+3.8496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2436
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.788(5)
 0.212(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
F11 \\sim P1 \\sim F26 \\sim F3 \\sim F30 \\sim F10 \\sim F1 \\sim F12 \\sim
P11 \\sim F13 \\sim F14 \\sim F10A \\sim F9 \\sim F15: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(F11) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F30)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F10A) \\sim Ueq,
Uanis(P11) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F3) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F11)=Sof(P1)=Sof(F3)=Sof(F10)=Sof(F26)=Sof(F30)=Sof(F1)=1-FVAR(1)
 Sof(P11)=Sof(F12)=Sof(F9)=Sof(F13)=Sof(F15)=Sof(F14)=Sof(F10A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C27(H27), C25(H25), C24(H24), C18(H18), C44(H44), C19(H19),
 C48(H48), C35(H35), C36(H36), C41(H41), C47(H47), C32(H32), C34(H34), C51(H51),
  C54(H54), C40(H40), C53(H53), C39(H39), C38(H38)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C)
;
_atom_sites_solution_hydrogens   geom
_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 0.47953(5) 0.71856(3) 0.23570(2) 0.05317(19) Uani 1 1 d . . . . .
P3 P 1.0101(2) 0.75214(13) -0.03033(13) 0.0733(5) Uani 1 1 d . . . . .
P11 P 0.7918(17) 0.7529(10) 0.5188(6) 0.127(3) Uani 0.544(13) 1 d . U P A 1
N17 N 0.4009(5) 0.8154(3) 0.1440(3) 0.0500(10) Uani 1 1 d . . . . .
N23 N 0.5744(5) 0.6494(3) 0.1435(3) 0.0491(10) Uani 1 1 d . . . . .
N30 N 0.6525(7) 0.8048(4) 0.2427(3) 0.0605(12) Uani 1 1 d . . . . .
F2 F 0.8315(6) 0.7952(4) -0.0308(4) 0.1127(19) Uani 1 1 d . . . . .
N42 N 0.3821(8) 0.8010(4) 0.3192(3) 0.0711(15) Uani 1 1 d . . . . .
N55 N 0.5619(7) 0.6116(4) 0.3184(3) 0.0668(14) Uani 1 1 d . . . . .
N49 N 0.3075(7) 0.6303(4) 0.2427(3) 0.0603(12) Uani 1 1 d . . . . .
C16 C 0.4490(6) 0.7896(4) 0.0740(3) 0.0483(11) Uani 1 1 d . . . . .
F5 F 1.1894(6) 0.7090(4) -0.0284(5) 0.117(2) Uani 1 1 d . . . . .
C22 C 0.5378(6) 0.6950(4) 0.0733(3) 0.0502(11) Uani 1 1 d . . . . .
F4 F 1.0375(7) 0.8126(6) 0.0368(4) 0.131(2) Uani 1 1 d . . . . .
C21 C 0.4109(7) 0.8517(4) 0.0085(4) 0.0564(13) Uani 1 1 d . . . . .
H21 H 0.444193 0.833149 -0.039312 0.068 Uiso 1 1 calc R U . . .
F7 F 0.9856(10) 0.6856(6) -0.0899(6) 0.159(3) Uani 1 1 d . . . . .
C20 C 0.3253(7) 0.9397(4) 0.0129(4) 0.0595(14) Uani 1 1 d . . . . .
F6 F 1.0543(9) 0.8382(5) -0.0870(5) 0.148(3) Uani 1 1 d . . . . .
C27 C 0.5852(7) 0.6529(4) 0.0079(4) 0.0577(13) Uani 1 1 d . . . . .
H27 H 0.559963 0.685676 -0.039578 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7060(7) 0.5168(4) 0.0823(4) 0.0612(14) Uani 1 1 d . . . . .
H25 H 0.763940 0.456489 0.087163 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6704(7) 0.5620(5) 0.0118(4) 0.0601(14) Uani 1 1 d . . . . .
C24 C 0.6554(7) 0.5613(4) 0.1470(4) 0.0570(13) Uani 1 1 d . . . . .
H24 H 0.678499 0.528772 0.194833 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3196(7) 0.9027(4) 0.1493(4) 0.0572(13) Uani 1 1 d . . . . .
H18 H 0.290014 0.920917 0.197535 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2294(10) 0.4820(5) 0.3002(4) 0.0759(19) Uani 1 1 d . . . . .
H44 H 0.247436 0.427984 0.335696 0.091 Uiso 1 1 calc R U . . .
C28 C 0.7252(10) 0.5194(5) -0.0610(5) 0.0785(19) Uani 1 1 d . . . . .
H28A H 0.655652 0.545928 -0.100682 0.118 Uiso 1 1 calc R U . . .
H28B H 0.725202 0.451316 -0.052364 0.118 Uiso 1 1 calc R U . . .
H28C H 0.829616 0.533864 -0.076195 0.118 Uiso 1 1 calc R U . . .
C19 C 0.2791(7) 0.9652(4) 0.0857(4) 0.0614(15) Uani 1 1 d . . . . .
H19 H 0.221235 1.024206 0.091212 0.074 Uiso 1 1 calc R U . . .
F8 F 0.9627(8) 0.6711(5) 0.0354(5) 0.146(3) Uani 1 1 d . . . . .
C48 C 0.1800(8) 0.6417(4) 0.1999(4) 0.0627(15) Uani 1 1 d . . . . .
H48 H 0.164587 0.696130 0.164537 0.075 Uiso 1 1 calc R U . . .
C35 C 0.8961(10) 0.8639(5) 0.2057(5) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.989207 0.860363 0.175433 0.095 Uiso 1 1 calc R U . . .
C43 C 0.3295(10) 0.5477(5) 0.2930(4) 0.0733(18) Uani 1 1 d . . . . .
C36 C 0.7867(8) 0.8042(5) 0.1982(4) 0.0641(15) Uani 1 1 d . . . . .
H36 H 0.805606 0.762095 0.161391 0.077 Uiso 1 1 calc R U . . .
C50 C 0.4753(9) 0.5398(5) 0.3356(4) 0.0666(16) Uani 1 1 d . . . . .
C41 C 0.2414(11) 0.7956(6) 0.3552(4) 0.086(2) Uani 1 1 d . . . . .
H41 H 0.179639 0.751087 0.343241 0.104 Uiso 1 1 calc R U . . .
C47 C 0.0719(9) 0.5772(5) 0.2057(4) 0.0707(17) Uani 1 1 d . . . . .
H47 H -0.016988 0.589248 0.177062 0.085 Uiso 1 1 calc R U . . .
C46 C 0.1003(11) 0.4926(5) 0.2563(5) 0.080(2) Uani 1 1 d . . . . .
C29 C 0.2804(10) 1.0047(5) -0.0580(4) 0.0760(19) Uani 1 1 d . . . . .
H29A H 0.367997 1.037295 -0.078250 0.114 Uiso 1 1 calc R U . . .
H29B H 0.193127 1.050647 -0.045732 0.114 Uiso 1 1 calc R U . . .
H29C H 0.251409 0.967657 -0.095479 0.114 Uiso 1 1 calc R U . . .
C31 C 0.6232(10) 0.8676(5) 0.2942(4) 0.0716(18) Uani 1 1 d . . . . .
C32 C 0.7299(14) 0.9305(6) 0.3022(5) 0.094(3) Uani 1 1 d . . . . .
H32 H 0.707235 0.973981 0.337849 0.112 Uiso 1 1 calc R U . . .
C34 C 0.8680(13) 0.9295(6) 0.2585(6) 0.093(3) Uani 1 1 d . . . . .
H34 H 0.940173 0.971146 0.263915 0.111 Uiso 1 1 calc R U . . .
F12 F 0.645(3) 0.726(2) 0.4815(13) 0.148(7) Uani 0.544(13) 1 d . U P A 1
C37 C 0.4741(11) 0.8662(6) 0.3368(4) 0.081(2) Uani 1 1 d . . . . .
C52 C 0.6574(12) 0.4596(7) 0.4265(5) 0.093(3) Uani 1 1 d . . . . .
C51 C 0.5210(11) 0.4621(6) 0.3895(4) 0.084(2) Uani 1 1 d . . . . .
H51 H 0.459688 0.412313 0.400287 0.100 Uiso 1 1 calc R U . . .
F9 F 0.881(2) 0.7441(12) 0.4366(7) 0.125(5) Uani 0.544(13) 1 d . U P A 1
F13 F 0.840(2) 0.6393(14) 0.5398(8) 0.140(6) Uani 0.544(13) 1 d . U P A 1
C54 C 0.6951(10) 0.6071(6) 0.3558(4) 0.081(2) Uani 1 1 d . . . . .
H54 H 0.757876 0.656087 0.344185 0.097 Uiso 1 1 calc R U . . .
F15 F 0.739(3) 0.745(2) 0.6121(18) 0.183(8) Uani 0.544(13) 1 d . U P A 1
C40 C 0.1850(16) 0.8557(10) 0.4104(6) 0.121(4) Uani 1 1 d . . . . .
H40 H 0.085482 0.851429 0.433805 0.145 Uiso 1 1 calc R U . . .
C53 C 0.7395(13) 0.5342(7) 0.4090(5) 0.096(3) Uani 1 1 d . . . . .
H53 H 0.830057 0.535304 0.434617 0.115 Uiso 1 1 calc R U . . .
C56 C 0.7128(17) 0.3763(9) 0.4864(7) 0.132(4) Uani 1 1 d . . . . .
H56A H 0.755617 0.400494 0.527759 0.198 Uiso 1 1 calc R U . . .
H56B H 0.792146 0.333177 0.463203 0.198 Uiso 1 1 calc R U . . .
H56C H 0.625472 0.342914 0.505665 0.198 Uiso 1 1 calc R U . . .
C39 C 0.2710(18) 0.9187(12) 0.4300(8) 0.142(5) Uani 1 1 d . . . . .
H39 H 0.235216 0.956775 0.468360 0.170 Uiso 1 1 calc R U . . .
C38 C 0.4147(15) 0.9260(9) 0.3918(7) 0.119(4) Uani 1 1 d . . . . .
H38 H 0.474115 0.972125 0.402991 0.143 Uiso 1 1 calc R U . . .
C57 C 0.0031(14) 0.4156(9) 0.2622(7) 0.118(4) Uani 1 1 d . . . . .
H57A H -0.017354 0.393094 0.315239 0.177 Uiso 1 1 calc R U . . .
H57B H 0.056976 0.364046 0.236515 0.177 Uiso 1 1 calc R U . . .
H57C H -0.094411 0.438556 0.238904 0.177 Uiso 1 1 calc R U . . .
F14 F 0.959(3) 0.759(2) 0.5518(14) 0.186(7) Uani 0.544(13) 1 d . U P A 1
F10A F 0.739(3) 0.8654(11) 0.4946(11) 0.154(5) Uani 0.544(13) 1 d . U P A 1
F11 F 0.795(3) 0.808(2) 0.4522(13) 0.167(7) Uani 0.456(13) 1 d . U P A 2
P1 P 0.7338(18) 0.7786(10) 0.5361(9) 0.130(4) Uani 0.456(13) 1 d . U P A 2
F3 F 0.619(3) 0.8684(13) 0.5494(15) 0.170(7) Uani 0.456(13) 1 d . U P A 2
F10 F 0.896(3) 0.8172(16) 0.5554(12) 0.139(6) Uani 0.456(13) 1 d . U P A 2
F26 F 0.663(3) 0.745(2) 0.6076(18) 0.152(8) Uani 0.456(13) 1 d . U P A 2
F30 F 0.600(4) 0.729(2) 0.5097(16) 0.136(7) Uani 0.456(13) 1 d . U P A 2
F1 F 0.868(3) 0.686(2) 0.5246(16) 0.156(7) Uani 0.456(13) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N17 2.075(5) . ?
Ru1 N23 2.070(5) . ?
Ru1 N30 2.067(6) . ?
Ru1 N42 2.062(5) . ?
Ru1 N55 2.058(5) . ?
Ru1 N49 2.049(6) . ?
P3 F2 1.577(5) . ?
P3 F5 1.583(6) . ?
P3 F4 1.596(7) . ?
P3 F7 1.542(7) . ?
P3 F6 1.548(6) . ?
P3 F8 1.598(6) . ?
P11 F12 1.58(3) . ?
P11 F9 1.601(18) . ?
P11 F13 1.62(2) . ?
P11 F15 1.67(3) . ?
P11 F14 1.61(3) . ?
P11 F10A 1.61(2) . ?
N17 C16 1.354(7) . ?
N17 C18 1.351(7) . ?
N23 C22 1.358(7) . ?
N23 C24 1.346(7) . ?
N30 C36 1.349(9) . ?
N30 C31 1.342(9) . ?
N42 C41 1.333(11) . ?
N42 C37 1.372(11) . ?
N55 C50 1.334(10) . ?
N55 C54 1.350(10) . ?
N49 C48 1.356(9) . ?
N49 C43 1.377(8) . ?
C16 C22 1.456(7) . ?
C16 C21 1.391(8) . ?
C22 C27 1.378(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.374(9) . ?
C20 C19 1.396(10) . ?
C20 C29 1.497(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.395(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(10) . ?
C25 C24 1.391(9) . ?
C26 C28 1.507(9) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.372(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.340(11) . ?
C44 C46 1.379(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C19 H19 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.380(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(10) . ?
C35 C34 1.386(13) . ?
C43 C50 1.490(11) . ?
C36 H36 0.9300 . ?
C50 C51 1.394(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.395(13) . ?
C47 H47 0.9300 . ?
C47 C46 1.407(11) . ?
C46 C57 1.451(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.388(13) . ?
C31 C37 1.441(12) . ?
C32 H32 0.9300 . ?
C32 C34 1.370(15) . ?
C34 H34 0.9300 . ?
C37 C38 1.396(11) . ?
C52 C51 1.376(14) . ?
C52 C53 1.341(15) . ?
C52 C56 1.532(13) . ?
C51 H51 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.341(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.326(19) . ?
C53 H53 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.375(19) . ?
C38 H38 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
F11 P1 1.56(3) . ?
P1 F3 1.54(3) . ?
P1 F10 1.64(2) . ?
P1 F26 1.42(3) . ?
P1 F30 1.55(4) . ?
P1 F1 1.66(3) . ?

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
N23 Ru1 N17 78.41(18) . . ?
N30 Ru1 N17 86.82(19) . . ?
N30 Ru1 N23 99.2(2) . . ?
N42 Ru1 N17 95.6(2) . . ?
N42 Ru1 N23 173.68(19) . . ?
N42 Ru1 N30 78.4(3) . . ?
N55 Ru1 N17 173.79(19) . . ?
N55 Ru1 N23 95.7(2) . . ?
N55 Ru1 N30 96.1(2) . . ?
N55 Ru1 N42 90.4(2) . . ?
N49 Ru1 N17 98.68(19) . . ?
N49 Ru1 N23 85.9(2) . . ?
N49 Ru1 N30 173.2(2) . . ?
N49 Ru1 N42 97.0(2) . . ?
N49 Ru1 N55 78.9(2) . . ?
F2 P3 F5 179.1(4) . . ?
F2 P3 F4 90.9(4) . . ?
F2 P3 F8 88.2(3) . . ?
F5 P3 F4 88.3(4) . . ?
F5 P3 F8 91.3(4) . . ?
F4 P3 F8 86.8(5) . . ?
F7 P3 F2 90.9(4) . . ?
F7 P3 F5 89.8(4) . . ?
F7 P3 F4 174.8(5) . . ?
F7 P3 F6 97.8(5) . . ?
F7 P3 F8 88.4(5) . . ?
F6 P3 F2 90.4(4) . . ?
F6 P3 F5 90.1(4) . . ?
F6 P3 F4 87.1(5) . . ?
F6 P3 F8 173.6(5) . . ?
F12 P11 F9 85.6(11) . . ?
F12 P11 F13 86.5(14) . . ?
F12 P11 F15 103.6(14) . . ?
F12 P11 F14 167.9(18) . . ?
F12 P11 F10A 91.2(15) . . ?
F9 P11 F13 88.1(11) . . ?
F9 P11 F15 165.7(15) . . ?
F13 P11 F15 81.7(13) . . ?
F14 P11 F9 88.0(12) . . ?
F14 P11 F13 83.0(13) . . ?
F14 P11 F15 80.9(13) . . ?
F10A P11 F9 90.5(10) . . ?
F10A P11 F13 177.5(12) . . ?
F10A P11 F15 100.0(16) . . ?
F10A P11 F14 99.1(14) . . ?
C16 N17 Ru1 115.0(3) . . ?
C18 N17 Ru1 125.4(4) . . ?
C18 N17 C16 119.3(5) . . ?
C22 N23 Ru1 115.6(4) . . ?
C24 N23 Ru1 126.3(4) . . ?
C24 N23 C22 117.8(5) . . ?
C36 N30 Ru1 125.0(4) . . ?
C31 N30 Ru1 116.0(5) . . ?
C31 N30 C36 119.0(6) . . ?
C41 N42 Ru1 125.5(6) . . ?
C41 N42 C37 119.8(7) . . ?
C37 N42 Ru1 114.7(5) . . ?
C50 N55 Ru1 116.1(5) . . ?
C50 N55 C54 117.6(6) . . ?
C54 N55 Ru1 126.3(6) . . ?
C48 N49 Ru1 126.9(4) . . ?
C48 N49 C43 116.8(6) . . ?
C43 N49 Ru1 116.3(5) . . ?
N17 C16 C22 115.9(5) . . ?
N17 C16 C21 119.9(5) . . ?
C21 C16 C22 124.2(5) . . ?
N23 C22 C16 114.8(5) . . ?
N23 C22 C27 120.8(5) . . ?
C27 C22 C16 124.4(5) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5(6) . . ?
C20 C21 H21 119.2 . . ?
C21 C20 C19 117.4(5) . . ?
C21 C20 C29 121.1(6) . . ?
C19 C20 C29 121.5(6) . . ?
C22 C27 H27 119.4 . . ?
C22 C27 C26 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C28 119.8(6) . . ?
C25 C26 C27 117.6(6) . . ?
C25 C26 C28 122.6(6) . . ?
N23 C24 C25 122.9(6) . . ?
N23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
N17 C18 H18 118.9 . . ?
N17 C18 C19 122.1(6) . . ?
C19 C18 H18 118.9 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C46 121.6(7) . . ?
C46 C44 H44 119.2 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19 120.1 . . ?
N49 C48 H48 118.1 . . ?
N49 C48 C47 123.7(6) . . ?
C47 C48 H48 118.1 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(9) . . ?
C34 C35 H35 120.0 . . ?
N49 C43 C50 113.0(7) . . ?
C44 C43 N49 122.0(7) . . ?
C44 C43 C50 125.0(6) . . ?
N30 C36 C35 121.9(7) . . ?
N30 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N55 C50 C43 115.8(6) . . ?
N55 C50 C51 121.4(7) . . ?
C51 C50 C43 122.8(7) . . ?
N42 C41 H41 119.4 . . ?
N42 C41 C40 121.1(10) . . ?
C40 C41 H41 119.4 . . ?
C48 C47 H47 121.1 . . ?
C48 C47 C46 117.9(7) . . ?
C46 C47 H47 121.1 . . ?
C44 C46 C47 117.9(7) . . ?
C44 C46 C57 119.1(8) . . ?
C47 C46 C57 123.0(9) . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N30 C31 C32 120.6(8) . . ?
N30 C31 C37 115.3(7) . . ?
C32 C31 C37 124.1(7) . . ?
C31 C32 H32 119.5 . . ?
C34 C32 C31 121.0(8) . . ?
C34 C32 H32 119.5 . . ?
C35 C34 H34 121.3 . . ?
C32 C34 C35 117.4(8) . . ?
C32 C34 H34 121.3 . . ?
N42 C37 C31 115.7(6) . . ?
N42 C37 C38 118.0(9) . . ?
C38 C37 C31 126.3(9) . . ?
C51 C52 C56 121.8(10) . . ?
C53 C52 C51 117.3(8) . . ?
C53 C52 C56 120.9(10) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(9) . . ?
C52 C51 H51 120.2 . . ?
N55 C54 H54 119.0 . . ?
C53 C54 N55 122.0(9) . . ?
C53 C54 H54 119.0 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.1(12) . . ?
C39 C40 H40 119.4 . . ?
C52 C53 C54 122.0(9) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C39 H39 121.1 . . ?
C40 C39 C38 117.9(10) . . ?
C38 C39 H39 121.1 . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.0(12) . . ?
C39 C38 H38 119.0 . . ?
C46 C57 H57A 109.5 . . ?
C46 C57 H57B 109.5 . . ?
C46 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
F11 P1 F10 82.0(14) . . ?
F11 P1 F1 80.2(18) . . ?
F3 P1 F11 99.9(16) . . ?
F3 P1 F10 98.2(15) . . ?
F3 P1 F30 91.4(16) . . ?
F3 P1 F1 175.3(18) . . ?
F10 P1 F1 77.1(14) . . ?
F26 P1 F11 172(2) . . ?
F26 P1 F3 81.2(17) . . ?
F26 P1 F10 106.2(17) . . ?
F26 P1 F30 78.9(17) . . ?
F26 P1 F1 99.4(18) . . ?
F30 P1 F11 92.6(16) . . ?
F30 P1 F10 169.6(17) . . ?
F30 P1 F1 93.3(17) . . ?

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 N17 C16 C22 4.6(6) . . . . ?
Ru1 N17 C16 C21 -176.3(4) . . . . ?
Ru1 N17 C18 C19 176.2(5) . . . . ?
Ru1 N23 C22 C16 5.3(6) . . . . ?
Ru1 N23 C22 C27 -175.5(4) . . . . ?
Ru1 N23 C24 C25 175.3(5) . . . . ?
Ru1 N30 C36 C35 179.6(5) . . . . ?
Ru1 N30 C31 C32 -178.4(6) . . . . ?
Ru1 N30 C31 C37 -0.6(8) . . . . ?
Ru1 N42 C41 C40 -179.2(7) . . . . ?
Ru1 N42 C37 C31 0.4(8) . . . . ?
Ru1 N42 C37 C38 178.8(7) . . . . ?
Ru1 N55 C50 C43 -0.8(8) . . . . ?
Ru1 N55 C50 C51 178.5(6) . . . . ?
Ru1 N55 C54 C53 -179.9(7) . . . . ?
Ru1 N49 C48 C47 177.3(5) . . . . ?
Ru1 N49 C43 C44 -176.8(6) . . . . ?
Ru1 N49 C43 C50 1.9(7) . . . . ?
N17 C16 C22 N23 -6.5(7) . . . . ?
N17 C16 C22 C27 174.3(5) . . . . ?
N17 C16 C21 C20 0.2(9) . . . . ?
N17 C18 C19 C20 -1.3(10) . . . . ?
N23 C22 C27 C26 0.8(9) . . . . ?
N30 C31 C32 C34 -0.7(13) . . . . ?
N30 C31 C37 N42 0.1(10) . . . . ?
N30 C31 C37 C38 -178.1(9) . . . . ?
N42 C41 C40 C39 -1.4(17) . . . . ?
N42 C37 C38 C39 2.3(17) . . . . ?
N55 C50 C51 C52 0.7(12) . . . . ?
N55 C54 C53 C52 2.4(15) . . . . ?
N49 C48 C47 C46 -3.3(11) . . . . ?
N49 C43 C50 N55 -0.7(9) . . . . ?
N49 C43 C50 C51 180.0(7) . . . . ?
C16 N17 C18 C19 2.2(9) . . . . ?
C16 C22 C27 C26 179.9(5) . . . . ?
C16 C21 C20 C19 0.7(9) . . . . ?
C16 C21 C20 C29 -178.0(6) . . . . ?
C22 N23 C24 C25 1.8(9) . . . . ?
C22 C16 C21 C20 179.3(5) . . . . ?
C22 C27 C26 C25 -0.6(9) . . . . ?
C22 C27 C26 C28 -177.9(6) . . . . ?
C21 C16 C22 N23 174.4(5) . . . . ?
C21 C16 C22 C27 -4.8(9) . . . . ?
C21 C20 C19 C18 -0.1(9) . . . . ?
C26 C25 C24 N23 -1.6(10) . . . . ?
C24 N23 C22 C16 179.5(5) . . . . ?
C24 N23 C22 C27 -1.3(8) . . . . ?
C24 C25 C26 C27 0.9(9) . . . . ?
C24 C25 C26 C28 178.2(6) . . . . ?
C18 N17 C16 C22 179.2(5) . . . . ?
C18 N17 C16 C21 -1.7(8) . . . . ?
C44 C43 C50 N55 177.9(7) . . . . ?
C44 C43 C50 C51 -1.4(12) . . . . ?
C48 N49 C43 C44 -0.7(10) . . . . ?
C48 N49 C43 C50 178.0(6) . . . . ?
C48 C47 C46 C44 3.8(11) . . . . ?
C48 C47 C46 C57 -174.2(9) . . . . ?
C43 N49 C48 C47 1.7(10) . . . . ?
C43 C44 C46 C47 -2.9(12) . . . . ?
C43 C44 C46 C57 175.1(9) . . . . ?
C43 C50 C51 C52 179.9(7) . . . . ?
C36 N30 C31 C32 -0.6(10) . . . . ?
C36 N30 C31 C37 177.3(6) . . . . ?
C36 C35 C34 C32 0.9(12) . . . . ?
C50 N55 C54 C53 -0.8(12) . . . . ?
C41 N42 C37 C31 -179.2(7) . . . . ?
C41 N42 C37 C38 -0.8(12) . . . . ?
C41 C40 C39 C38 3(2) . . . . ?
C46 C44 C43 N49 1.4(12) . . . . ?
C46 C44 C43 C50 -177.1(7) . . . . ?
C29 C20 C19 C18 178.5(6) . . . . ?
C31 N30 C36 C35 2.0(10) . . . . ?
C31 C32 C34 C35 0.5(14) . . . . ?
C31 C37 C38 C39 -179.5(11) . . . . ?
C32 C31 C37 N42 177.9(7) . . . . ?
C32 C31 C37 C38 -0.4(14) . . . . ?
C34 C35 C36 N30 -2.2(11) . . . . ?
C37 N42 C41 C40 0.3(12) . . . . ?
C37 C31 C32 C34 -178.3(8) . . . . ?
C51 C52 C53 C54 -2.3(15) . . . . ?
C54 N55 C50 C43 180.0(6) . . . . ?
C54 N55 C50 C51 -0.7(10) . . . . ?
C40 C39 C38 C37 -3(2) . . . . ?
C53 C52 C51 C50 0.8(13) . . . . ?
C56 C52 C51 C50 179.8(9) . . . . ?
C56 C52 C53 C54 178.7(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.083 0.187 0.266 212 57 ' '
2 0.029 0.813 0.734 212 57 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.788(5)
2 0.212(5)

