# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ru1
_database_code_depnum_ccdc_archive 'CCDC 2210763'
loop_
_audit_author_name
_audit_author_address
'Chao Chen'
;Zhejiang Shuren University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 F12 N8 P2 Ru'
_chemical_formula_weight         881.62

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.494(7)
_cell_length_b                   15.943(10)
_cell_length_c                   22.151(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.845(12)
_cell_angle_gamma                90.00
_cell_volume                     3701(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6519
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18573
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6519
_reflns_number_gt                4664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0851P)²+1.9907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6519
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38728(15) 0.81891(11) 0.57670(7) 0.0603(4) Uani 1 1 d . . .
Ru1 Ru 0.40484(3) 0.79804(2) 0.836137(16) 0.03440(16) Uani 1 1 d . . .
P2 P 0.90575(15) 0.98067(11) 0.81860(8) 0.0632(4) Uani 1 1 d . . .
N7 N 0.5446(4) 0.7961(2) 0.77526(18) 0.0380(9) Uani 1 1 d . . .
N4 N 0.2631(4) 0.8002(2) 0.89647(19) 0.0421(10) Uani 1 1 d . . .
N5 N 0.4059(4) 0.6690(3) 0.83547(18) 0.0436(10) Uani 1 1 d . . .
C26 C 0.6256(5) 0.7947(3) 0.7426(2) 0.0403(11) Uani 1 1 d . . .
N3 N 0.6124(4) 0.7798(2) 0.94231(17) 0.0353(9) Uani 1 1 d . . .
N1 N 0.4104(4) 0.9281(3) 0.83510(17) 0.0395(9) Uani 1 1 d . . .
C20 C 0.1855(5) 0.8017(3) 0.9307(3) 0.0492(13) Uani 1 1 d . . .
C24 C 0.1838(5) 0.7725(3) 0.7276(2) 0.0448(12) Uani 1 1 d . . .
C13 C 0.6324(5) 0.6887(3) 0.9421(2) 0.0403(11) Uani 1 1 d . . .
H13A H 0.5529 0.6615 0.9292 0.048 Uiso 1 1 calc R . .
H13B H 0.6546 0.6704 0.9830 0.048 Uiso 1 1 calc R . .
C22 C 0.4019(5) 0.5981(3) 0.8292(2) 0.0523(14) Uani 1 1 d . . .
C27 C 0.7298(6) 0.7927(3) 0.7019(3) 0.0604(16) Uani 1 1 d . . .
H27A H 0.7915 0.8349 0.7136 0.091 Uiso 1 1 calc R . .
H27B H 0.6973 0.8034 0.6613 0.091 Uiso 1 1 calc R . .
H27C H 0.7696 0.7385 0.7037 0.091 Uiso 1 1 calc R . .
N6 N 0.2593(4) 0.7851(3) 0.7648(2) 0.0463(10) Uani 1 1 d . . .
C6 C 0.5352(4) 0.8221(3) 0.9023(2) 0.0334(10) Uani 1 1 d . . .
C7 C 0.6445(4) 0.9169(3) 0.9645(2) 0.0380(11) Uani 1 1 d . . .
N2 N 0.5557(3) 0.9068(2) 0.91474(17) 0.0367(9) Uani 1 1 d . . .
C14 C 0.7354(5) 0.6606(3) 0.9014(2) 0.0416(12) Uani 1 1 d . . .
F5 F 0.5309(4) 0.7911(3) 0.5818(3) 0.134(2) Uani 1 1 d . . .
C12 C 0.6818(4) 0.8357(3) 0.9816(2) 0.0370(11) Uani 1 1 d . . .
C21 C 0.0872(6) 0.8059(4) 0.9747(3) 0.0737(19) Uani 1 1 d . . .
H21A H 0.1264 0.8125 1.0145 0.111 Uiso 1 1 calc R . .
H21B H 0.0380 0.7551 0.9730 0.111 Uiso 1 1 calc R . .
H21C H 0.0323 0.8528 0.9656 0.111 Uiso 1 1 calc R . .
F9 F 0.7744(4) 0.9295(3) 0.8204(2) 0.0978(13) Uani 1 1 d . . .
C5 C 0.4955(4) 0.9658(3) 0.8751(2) 0.0401(11) Uani 1 1 d . . .
F10 F 1.0337(4) 1.0345(3) 0.81522(19) 0.1079(15) Uani 1 1 d . . .
C11 C 0.7686(5) 0.8194(3) 1.0290(2) 0.0469(12) Uani 1 1 d . . .
H11 H 0.7930 0.7649 1.0392 0.056 Uiso 1 1 calc R . .
F3 F 0.2438(4) 0.8497(4) 0.5717(2) 0.1235(18) Uani 1 1 d . . .
C15 C 0.8157(6) 0.7175(4) 0.8735(2) 0.0576(15) Uani 1 1 d . . .
H15 H 0.8054 0.7749 0.8790 0.069 Uiso 1 1 calc R . .
F4 F 0.3773(5) 0.7964(5) 0.5103(3) 0.187(4) Uani 1 1 d . . .
C3 C 0.4560(6) 1.1002(3) 0.8317(3) 0.0698(18) Uani 1 1 d . . .
H3 H 0.4710 1.1576 0.8301 0.084 Uiso 1 1 calc R . .
C16 C 0.9117(7) 0.6872(6) 0.8374(3) 0.086(2) Uani 1 1 d . . .
H16 H 0.9659 0.7249 0.8195 0.104 Uiso 1 1 calc R . .
F2 F 0.4371(5) 0.9088(3) 0.5556(3) 0.1394(19) Uani 1 1 d . . .
F1 F 0.3968(6) 0.8534(5) 0.6423(2) 0.171(3) Uani 1 1 d . . .
C2 C 0.3660(6) 1.0628(4) 0.7916(3) 0.0709(19) Uani 1 1 d . . .
H2 H 0.3207 1.0952 0.7629 0.085 Uiso 1 1 calc R . .
C19 C 0.7515(6) 0.5753(4) 0.8914(3) 0.0659(17) Uani 1 1 d . . .
H19 H 0.6982 0.5369 0.9092 0.079 Uiso 1 1 calc R . .
C4 C 0.5224(5) 1.0505(3) 0.8737(3) 0.0540(14) Uani 1 1 d . . .
H4 H 0.5838 1.0736 0.9004 0.065 Uiso 1 1 calc R . .
F6 F 0.3397(5) 0.7353(3) 0.6023(4) 0.171(3) Uani 1 1 d . . .
C25 C 0.0849(6) 0.7578(5) 0.6799(3) 0.0720(18) Uani 1 1 d . . .
H25A H 0.0296 0.7136 0.6920 0.108 Uiso 1 1 calc R . .
H25B H 0.1241 0.7421 0.6433 0.108 Uiso 1 1 calc R . .
H25C H 0.0361 0.8082 0.6731 0.108 Uiso 1 1 calc R . .
C8 C 0.6940(5) 0.9867(3) 0.9973(2) 0.0517(13) Uani 1 1 d . . .
H8 H 0.6693 1.0412 0.9874 0.062 Uiso 1 1 calc R . .
C1 C 0.3451(5) 0.9781(3) 0.7947(3) 0.0565(15) Uani 1 1 d . . .
H1 H 0.2840 0.9540 0.7682 0.068 Uiso 1 1 calc R . .
F8 F 0.8716(6) 1.0322(5) 0.8760(3) 0.174(3) Uani 1 1 d . . .
F7 F 0.8346(5) 1.0520(3) 0.7805(3) 0.155(2) Uani 1 1 d . . .
C23 C 0.3959(7) 0.5071(4) 0.8202(4) 0.088(2) Uani 1 1 d . . .
H23A H 0.3159 0.4863 0.8333 0.132 Uiso 1 1 calc R . .
H23B H 0.4647 0.4808 0.8433 0.132 Uiso 1 1 calc R . .
H23C H 0.4030 0.4945 0.7781 0.132 Uiso 1 1 calc R . .
F11 F 0.9327(6) 0.9397(4) 0.7576(3) 0.166(3) Uani 1 1 d . . .
F12 F 0.9732(6) 0.9172(4) 0.8596(4) 0.210(4) Uani 1 1 d . . .
C17 C 0.9266(8) 0.6035(6) 0.8281(3) 0.096(3) Uani 1 1 d . . .
H17 H 0.9902 0.5842 0.8038 0.115 Uiso 1 1 calc R . .
C18 C 0.8465(9) 0.5469(5) 0.8551(4) 0.098(3) Uani 1 1 d . . .
H18 H 0.8566 0.4897 0.8488 0.118 Uiso 1 1 calc R . .
C10 C 0.8182(5) 0.8885(3) 1.0609(2) 0.0536(14) Uani 1 1 d . . .
H10 H 0.8768 0.8804 1.0932 0.064 Uiso 1 1 calc R . .
C9 C 0.7806(6) 0.9699(4) 1.0446(3) 0.0596(15) Uani 1 1 d . . .
H9 H 0.8156 1.0147 1.0666 0.072 Uiso 1 1 calc R . .
C29 C 0.1509(12) 0.5450(6) 0.9544(5) 0.159(5) Uani 1 1 d . . .
H29A H 0.1795 0.5759 0.9204 0.238 Uiso 1 1 calc R . .
H29B H 0.2121 0.5508 0.9878 0.238 Uiso 1 1 calc R . .
H29C H 0.0700 0.5667 0.9656 0.238 Uiso 1 1 calc R . .
C28 C 0.1373(9) 0.4564(7) 0.9382(4) 0.106(3) Uani 1 1 d . . .
N8 N 0.1227(8) 0.3890(5) 0.9249(4) 0.130(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
P1 F4 1.513(5) . ?
P1 F6 1.541(5) . ?
P1 F1 1.553(5) . ?
P1 F5 1.570(5) . ?
P1 F3 1.582(4) . ?
P1 F2 1.604(5) . ?
Ru1 C6 1.993(5) . ?
Ru1 N7 2.041(4) . ?
Ru1 N4 2.049(5) . ?
Ru1 N5 2.057(5) . ?
Ru1 N1 2.075(4) . ?
Ru1 N6 2.152(5) . ?
P2 F12 1.511(5) . ?
P2 F11 1.540(5) . ?
P2 F8 1.570(6) . ?
P2 F7 1.581(5) . ?
P2 F10 1.598(4) . ?
P2 F9 1.604(4) . ?
N7 C26 1.144(6) . ?
N4 C20 1.140(7) . ?
N5 C22 1.139(7) . ?
C26 C27 1.452(7) . ?
N3 C6 1.351(6) . ?
N3 C12 1.421(6) . ?
N3 C13 1.466(5) . ?
N1 C1 1.358(6) . ?
N1 C5 1.366(6) . ?
C20 C21 1.455(8) . ?
C24 N6 1.134(6) . ?
C24 C25 1.461(8) . ?
C13 C14 1.509(7) . ?
C22 C23 1.467(8) . ?
C6 N2 1.392(6) . ?
C7 C12 1.400(7) . ?
C7 C8 1.413(7) . ?
C7 N2 1.416(6) . ?
N2 C5 1.414(6) . ?
C14 C19 1.390(7) . ?
C14 C15 1.402(8) . ?
C12 C11 1.380(7) . ?
C5 C4 1.379(7) . ?
C11 C10 1.395(7) . ?
C15 C16 1.403(8) . ?
C3 C4 1.385(7) . ?
C3 C2 1.397(8) . ?
C16 C17 1.361(11) . ?
C2 C1 1.371(8) . ?
C19 C18 1.388(10) . ?
C8 C9 1.379(8) . ?
C17 C18 1.388(12) . ?
C10 C9 1.398(8) . ?
C29 C28 1.463(13) . ?
C28 N8 1.123(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 P1 F6 98.3(4) . . ?
F4 P1 F1 173.0(5) . . ?
F6 P1 F1 88.2(4) . . ?
F4 P1 F5 91.3(3) . . ?
F6 P1 F5 93.3(3) . . ?
F1 P1 F5 90.9(4) . . ?
F4 P1 F3 89.2(3) . . ?
F6 P1 F3 88.3(3) . . ?
F1 P1 F3 88.4(3) . . ?
F5 P1 F3 178.3(3) . . ?
F4 P1 F2 86.4(4) . . ?
F6 P1 F2 175.3(4) . . ?
F1 P1 F2 87.1(4) . . ?
F5 P1 F2 87.0(3) . . ?
F3 P1 F2 91.4(3) . . ?
C6 Ru1 N7 89.97(17) . . ?
C6 Ru1 N4 90.63(17) . . ?
N7 Ru1 N4 179.37(15) . . ?
C6 Ru1 N5 101.20(17) . . ?
N7 Ru1 N5 88.61(15) . . ?
N4 Ru1 N5 91.49(16) . . ?
C6 Ru1 N1 78.27(16) . . ?
N7 Ru1 N1 89.21(14) . . ?
N4 Ru1 N1 90.70(15) . . ?
N5 Ru1 N1 177.76(16) . . ?
C6 Ru1 N6 174.30(17) . . ?
N7 Ru1 N6 91.19(17) . . ?
N4 Ru1 N6 88.20(17) . . ?
N5 Ru1 N6 84.42(15) . . ?
N1 Ru1 N6 96.15(15) . . ?
F12 P2 F11 98.1(5) . . ?
F12 P2 F8 89.0(5) . . ?
F11 P2 F8 172.8(4) . . ?
F12 P2 F7 175.2(5) . . ?
F11 P2 F7 86.5(4) . . ?
F8 P2 F7 86.3(4) . . ?
F12 P2 F10 91.0(3) . . ?
F11 P2 F10 89.7(3) . . ?
F8 P2 F10 89.0(3) . . ?
F7 P2 F10 87.9(3) . . ?
F12 P2 F9 91.3(3) . . ?
F11 P2 F9 90.1(3) . . ?
F8 P2 F9 90.8(3) . . ?
F7 P2 F9 89.7(3) . . ?
F10 P2 F9 177.7(3) . . ?
C26 N7 Ru1 177.9(4) . . ?
C20 N4 Ru1 179.0(4) . . ?
C22 N5 Ru1 173.1(4) . . ?
N7 C26 C27 179.1(6) . . ?
C6 N3 C12 111.1(4) . . ?
C6 N3 C13 125.0(4) . . ?
C12 N3 C13 123.7(4) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Ru1 125.4(3) . . ?
C5 N1 Ru1 116.8(3) . . ?
N4 C20 C21 178.5(6) . . ?
N6 C24 C25 178.8(6) . . ?
N3 C13 C14 113.8(4) . . ?
N5 C22 C23 179.1(6) . . ?
C24 N6 Ru1 175.3(4) . . ?
N3 C6 N2 105.9(4) . . ?
N3 C6 Ru1 138.9(3) . . ?
N2 C6 Ru1 115.2(3) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 N2 105.6(4) . . ?
C8 C7 N2 134.5(4) . . ?
C6 N2 C5 117.5(4) . . ?
C6 N2 C7 110.7(4) . . ?
C5 N2 C7 131.6(4) . . ?
C19 C14 C15 118.9(5) . . ?
C19 C14 C13 118.8(5) . . ?
C15 C14 C13 122.3(4) . . ?
C11 C12 C7 123.0(4) . . ?
C11 C12 N3 130.3(4) . . ?
C7 C12 N3 106.7(4) . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 N2 111.6(4) . . ?
C4 C5 N2 125.4(4) . . ?
C12 C11 C10 116.9(5) . . ?
C14 C15 C16 119.5(6) . . ?
C4 C3 C2 119.0(5) . . ?
C17 C16 C15 121.0(7) . . ?
C1 C2 C3 119.6(5) . . ?
C18 C19 C14 120.5(7) . . ?
C5 C4 C3 118.6(5) . . ?
C9 C8 C7 116.8(5) . . ?
N1 C1 C2 122.3(5) . . ?
C16 C17 C18 119.7(7) . . ?
C17 C18 C19 120.4(7) . . ?
C11 C10 C9 120.6(5) . . ?
C8 C9 C10 122.9(5) . . ?
N8 C28 C29 177.5(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_Ru2
_database_code_depnum_ccdc_archive 'CCDC 2210764'
loop_
_audit_author_name
_audit_author_address
'Chao Chen'
;Zhejiang Shuren University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H29 F12 N7 P2 Ru'
_chemical_formula_weight         938.66

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.9763(9)
_cell_length_b                   11.8371(6)
_cell_length_c                   18.6576(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.175(6)
_cell_angle_gamma                90.00
_cell_volume                     3793.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6693
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      23.934

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17302
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6677
_reflns_number_gt                4855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+5.9041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6677
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26412(2) 0.10854(4) 0.05554(2) 0.04863(18) Uani 1 1 d . . .
N4 N 0.3592(2) 0.1814(4) 0.0332(2) 0.0482(10) Uani 1 1 d . . .
N1 N 0.1850(2) 0.1901(4) -0.0313(2) 0.0519(10) Uani 1 1 d . . .
N6 N 0.1726(3) 0.0216(4) 0.0724(3) 0.0588(11) Uani 1 1 d . . .
N7 N 0.3350(3) 0.0251(4) 0.1447(3) 0.0527(10) Uani 1 1 d . . .
N5 N 0.2923(2) -0.0170(4) -0.0148(3) 0.0542(11) Uani 1 1 d . . .
C28 C 0.3518(3) 0.0168(4) -0.0418(3) 0.0483(12) Uani 1 1 d . . .
C24 C 0.3884(3) 0.1206(4) -0.0152(3) 0.0483(12) Uani 1 1 d . . .
N2 N 0.1845(2) 0.3155(4) 0.0615(2) 0.0523(10) Uani 1 1 d . . .
C13 C 0.3153(3) 0.2427(5) 0.2405(3) 0.0576(14) Uani 1 1 d . . .
H13A H 0.3392 0.3051 0.2728 0.069 Uiso 1 1 calc R . .
H13B H 0.3556 0.2066 0.2237 0.069 Uiso 1 1 calc R . .
N3 N 0.2566(2) 0.2879(4) 0.1753(2) 0.0514(10) Uani 1 1 d . . .
C6 C 0.2380(3) 0.2417(4) 0.1071(3) 0.0507(12) Uani 1 1 d . . .
C23 C 0.4530(3) 0.1566(5) -0.0363(3) 0.0548(13) Uani 1 1 d . . .
C12 C 0.2156(3) 0.3889(4) 0.1759(4) 0.0554(14) Uani 1 1 d . . .
C7 C 0.1706(3) 0.4074(4) 0.1035(4) 0.0557(14) Uani 1 1 d . . .
C14 C 0.2851(4) 0.1586(5) 0.2860(3) 0.0586(14) Uani 1 1 d . . .
C15 C 0.3349(5) 0.1211(6) 0.3529(4) 0.084(2) Uani 1 1 d . . .
H15 H 0.3859 0.1475 0.3690 0.101 Uiso 1 1 calc R . .
C5 C 0.1535(3) 0.2852(5) -0.0139(3) 0.0565(14) Uani 1 1 d . . .
C26 C 0.4407(4) -0.0066(6) -0.1166(4) 0.0697(17) Uani 1 1 d . . .
H26 H 0.4567 -0.0469 -0.1523 0.084 Uiso 1 1 calc R . .
C4 C 0.0940(3) 0.3433(6) -0.0659(4) 0.0716(17) Uani 1 1 d . . .
H4 H 0.0726 0.4087 -0.0528 0.086 Uiso 1 1 calc R . .
C27 C 0.3772(3) -0.0480(5) -0.0928(3) 0.0592(14) Uani 1 1 d . . .
C35 C 0.4088(6) -0.0973(6) 0.2577(4) 0.106(3) Uani 1 1 d . . .
H35A H 0.4462 -0.0514 0.2931 0.159 Uiso 1 1 calc R . .
H35B H 0.4351 -0.1582 0.2413 0.159 Uiso 1 1 calc R . .
H35C H 0.3722 -0.1275 0.2810 0.159 Uiso 1 1 calc R . .
C2 C 0.0997(4) 0.2050(7) -0.1555(4) 0.082(2) Uani 1 1 d . . .
H2 H 0.0824 0.1762 -0.2039 0.098 Uiso 1 1 calc R . .
C18 C 0.1873(5) 0.0345(7) 0.3054(5) 0.094(2) Uani 1 1 d . . .
H18 H 0.1373 0.0043 0.2886 0.113 Uiso 1 1 calc R . .
C21 C 0.4613(3) 0.3149(5) 0.0447(4) 0.0645(15) Uani 1 1 d . . .
H21 H 0.4860 0.3804 0.0671 0.077 Uiso 1 1 calc R . .
C22 C 0.4899(3) 0.2571(5) -0.0039(4) 0.0646(15) Uani 1 1 d . . .
H22 H 0.5334 0.2836 -0.0159 0.078 Uiso 1 1 calc R . .
C31 C 0.2591(4) -0.1156(5) -0.0367(4) 0.0688(17) Uani 1 1 d . . .
H31 H 0.2200 -0.1409 -0.0173 0.083 Uiso 1 1 calc R . .
C20 C 0.3955(3) 0.2768(5) 0.0611(3) 0.0600(14) Uani 1 1 d . . .
H20 H 0.3758 0.3197 0.0931 0.072 Uiso 1 1 calc R . .
C25 C 0.4779(4) 0.0897(6) -0.0883(4) 0.0702(17) Uani 1 1 d . . .
H25 H 0.5207 0.1128 -0.1030 0.084 Uiso 1 1 calc R . .
C11 C 0.2163(4) 0.4602(5) 0.2341(4) 0.0696(17) Uani 1 1 d . . .
H11 H 0.2462 0.4449 0.2830 0.084 Uiso 1 1 calc R . .
C19 C 0.2108(4) 0.1143(5) 0.2619(4) 0.0738(18) Uani 1 1 d . . .
H19 H 0.1764 0.1378 0.2166 0.089 Uiso 1 1 calc R . .
C34 C 0.3676(4) -0.0285(5) 0.1930(4) 0.0647(15) Uani 1 1 d . . .
C29 C 0.3397(4) -0.1496(6) -0.1164(4) 0.0767(19) Uani 1 1 d . . .
H29 H 0.3543 -0.1944 -0.1509 0.092 Uiso 1 1 calc R . .
C3 C 0.0685(4) 0.3000(7) -0.1372(4) 0.085(2) Uani 1 1 d . . .
H3 H 0.0291 0.3368 -0.1733 0.102 Uiso 1 1 calc R . .
C8 C 0.1261(4) 0.5047(6) 0.0855(5) 0.081(2) Uani 1 1 d . . .
H8 H 0.0970 0.5204 0.0364 0.097 Uiso 1 1 calc R . .
C1 C 0.1573(3) 0.1515(6) -0.1017(3) 0.0691(17) Uani 1 1 d . . .
H1 H 0.1781 0.0854 -0.1145 0.083 Uiso 1 1 calc R . .
C16 C 0.3088(7) 0.0434(7) 0.3966(4) 0.106(3) Uani 1 1 d . . .
H16 H 0.3416 0.0212 0.4431 0.128 Uiso 1 1 calc R . .
C10 C 0.1702(4) 0.5560(6) 0.2164(6) 0.093(2) Uani 1 1 d . . .
H10 H 0.1685 0.6064 0.2541 0.112 Uiso 1 1 calc R . .
C9 C 0.1271(4) 0.5769(6) 0.1435(6) 0.096(3) Uani 1 1 d . . .
H9 H 0.0974 0.6424 0.1331 0.115 Uiso 1 1 calc R . .
C30 C 0.2814(4) -0.1831(6) -0.0887(4) 0.081(2) Uani 1 1 d . . .
H30 H 0.2561 -0.2513 -0.1043 0.097 Uiso 1 1 calc R . .
C17 C 0.2357(7) 0.0003(6) 0.3713(5) 0.100(3) Uani 1 1 d . . .
H17 H 0.2190 -0.0530 0.3998 0.120 Uiso 1 1 calc R . .
P2 P 0.39573(14) 0.60375(16) 0.15171(13) 0.0870(6) Uani 1 1 d . . .
F12 F 0.4031(4) 0.4812(4) 0.1886(3) 0.138(2) Uani 1 1 d . . .
F11 F 0.4700(3) 0.6409(5) 0.2181(4) 0.144(2) Uani 1 1 d . . .
F8 F 0.4515(4) 0.5631(4) 0.1052(4) 0.144(2) Uani 1 1 d . . .
F7 F 0.3905(3) 0.7256(4) 0.1170(3) 0.1219(17) Uani 1 1 d . . .
F9 F 0.3240(4) 0.5601(6) 0.0892(4) 0.174(3) Uani 1 1 d . . .
F10 F 0.3446(4) 0.6419(5) 0.2014(3) 0.142(2) Uani 1 1 d . . .
P1 P 0.03891(11) 0.7514(2) 0.38537(12) 0.0863(6) Uani 1 1 d . . .
F1 F 0.0103(5) 0.8660(7) 0.3499(5) 0.206(4) Uani 1 1 d . . .
F2 F 0.0798(5) 0.7358(8) 0.3259(5) 0.218(4) Uani 1 1 d . . .
F6 F 0.0691(4) 0.6339(5) 0.4195(5) 0.171(3) Uani 1 1 d . . .
C32 C 0.1232(4) -0.0251(5) 0.0840(4) 0.0685(16) Uani 1 1 d . . .
C33 C 0.0585(4) -0.0847(7) 0.0998(5) 0.102(3) Uani 1 1 d . . .
H33A H 0.0725 -0.1038 0.1520 0.152 Uiso 1 1 calc R . .
H33B H 0.0472 -0.1525 0.0702 0.152 Uiso 1 1 calc R . .
H33C H 0.0133 -0.0369 0.0873 0.152 Uiso 1 1 calc R . .
F5 F 0.1173(4) 0.7995(6) 0.4339(5) 0.194(3) Uani 1 1 d . . .
F4 F 0.0020(6) 0.7730(12) 0.4452(5) 0.292(7) Uani 1 1 d . . .
F3 F -0.0348(4) 0.7036(9) 0.3361(6) 0.260(5) 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 C6 1.975(5) . ?
Ru1 N7 2.028(5) . ?
Ru1 N6 2.041(5) . ?
Ru1 N1 2.053(4) . ?
Ru1 N4 2.063(4) . ?
Ru1 N5 2.141(4) . ?
N4 C20 1.332(7) . ?
N4 C24 1.376(6) . ?
N1 C1 1.341(7) . ?
N1 C5 1.343(7) . ?
N6 C32 1.121(7) . ?
N7 C34 1.117(7) . ?
N5 C31 1.321(7) . ?
N5 C28 1.370(6) . ?
C28 C27 1.398(7) . ?
C28 C24 1.413(7) . ?
C24 C23 1.397(7) . ?
N2 C6 1.389(7) . ?
N2 C5 1.397(7) . ?
N2 C7 1.407(7) . ?
C13 N3 1.456(7) . ?
C13 C14 1.510(8) . ?
N3 C6 1.333(7) . ?
N3 C12 1.406(6) . ?
C23 C22 1.409(8) . ?
C23 C25 1.423(8) . ?
C12 C11 1.371(8) . ?
C12 C7 1.372(8) . ?
C7 C8 1.384(8) . ?
C14 C15 1.377(9) . ?
C14 C19 1.382(9) . ?
C15 C16 1.400(11) . ?
C5 C4 1.394(8) . ?
C26 C25 1.348(9) . ?
C26 C27 1.429(8) . ?
C4 C3 1.371(10) . ?
C27 C29 1.386(9) . ?
C35 C34 1.463(10) . ?
C2 C3 1.345(11) . ?
C2 C1 1.365(9) . ?
C18 C17 1.342(12) . ?
C18 C19 1.390(10) . ?
C21 C22 1.352(8) . ?
C21 C20 1.382(8) . ?
C31 C30 1.404(8) . ?
C11 C10 1.385(9) . ?
C29 C30 1.356(9) . ?
C8 C9 1.376(11) . ?
C16 C17 1.358(12) . ?
C10 C9 1.374(12) . ?
P2 F9 1.550(6) . ?
P2 F10 1.552(5) . ?
P2 F7 1.572(5) . ?
P2 F8 1.583(5) . ?
P2 F11 1.591(6) . ?
P2 F12 1.594(5) . ?
P1 F4 1.479(7) . ?
P1 F3 1.484(6) . ?
P1 F2 1.512(7) . ?
P1 F1 1.530(7) . ?
P1 F5 1.541(6) . ?
P1 F6 1.559(6) . ?
C32 C33 1.463(9) . ?

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
C6 Ru1 N7 99.88(19) . . ?
C6 Ru1 N6 90.53(19) . . ?
N7 Ru1 N6 88.16(18) . . ?
C6 Ru1 N1 78.5(2) . . ?
N7 Ru1 N1 175.35(16) . . ?
N6 Ru1 N1 87.51(18) . . ?
C6 Ru1 N4 95.44(18) . . ?
N7 Ru1 N4 90.70(17) . . ?
N6 Ru1 N4 174.03(17) . . ?
N1 Ru1 N4 93.78(16) . . ?
C6 Ru1 N5 170.61(19) . . ?
N7 Ru1 N5 87.69(17) . . ?
N6 Ru1 N5 95.29(17) . . ?
N1 Ru1 N5 94.40(17) . . ?
N4 Ru1 N5 78.81(16) . . ?
C20 N4 C24 117.5(4) . . ?
C20 N4 Ru1 128.0(4) . . ?
C24 N4 Ru1 114.5(3) . . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Ru1 125.7(4) . . ?
C5 N1 Ru1 116.5(4) . . ?
C32 N6 Ru1 177.8(5) . . ?
C34 N7 Ru1 172.7(5) . . ?
C31 N5 C28 118.4(5) . . ?
C31 N5 Ru1 129.5(4) . . ?
C28 N5 Ru1 112.0(3) . . ?
N5 C28 C27 122.4(5) . . ?
N5 C28 C24 117.2(5) . . ?
C27 C28 C24 120.3(5) . . ?
N4 C24 C23 122.5(5) . . ?
N4 C24 C28 117.2(4) . . ?
C23 C24 C28 120.3(5) . . ?
C6 N2 C5 117.0(5) . . ?
C6 N2 C7 110.4(5) . . ?
C5 N2 C7 132.5(5) . . ?
N3 C13 C14 114.8(5) . . ?
C6 N3 C12 111.9(5) . . ?
C6 N3 C13 124.2(4) . . ?
C12 N3 C13 123.9(5) . . ?
N3 C6 N2 105.1(5) . . ?
N3 C6 Ru1 139.8(4) . . ?
N2 C6 Ru1 115.1(4) . . ?
C24 C23 C22 117.4(5) . . ?
C24 C23 C25 118.5(5) . . ?
C22 C23 C25 124.0(5) . . ?
C11 C12 C7 123.0(5) . . ?
C11 C12 N3 130.4(6) . . ?
C7 C12 N3 106.6(5) . . ?
C12 C7 C8 120.2(6) . . ?
C12 C7 N2 106.0(5) . . ?
C8 C7 N2 133.8(6) . . ?
C15 C14 C19 118.7(6) . . ?
C15 C14 C13 118.5(6) . . ?
C19 C14 C13 122.8(6) . . ?
C14 C15 C16 120.0(8) . . ?
N1 C5 C4 122.4(6) . . ?
N1 C5 N2 112.8(5) . . ?
C4 C5 N2 124.8(6) . . ?
C25 C26 C27 121.2(6) . . ?
C3 C4 C5 117.3(7) . . ?
C29 C27 C28 117.8(5) . . ?
C29 C27 C26 123.9(6) . . ?
C28 C27 C26 118.3(5) . . ?
C3 C2 C1 118.9(7) . . ?
C17 C18 C19 120.9(8) . . ?
C22 C21 C20 120.2(6) . . ?
C21 C22 C23 119.4(5) . . ?
N5 C31 C30 121.4(6) . . ?
N4 C20 C21 122.9(5) . . ?
C26 C25 C23 121.2(6) . . ?
C12 C11 C10 116.8(7) . . ?
C14 C19 C18 120.0(7) . . ?
N7 C34 C35 178.2(7) . . ?
C30 C29 C27 119.4(6) . . ?
C2 C3 C4 120.9(7) . . ?
C9 C8 C7 116.9(7) . . ?
N1 C1 C2 123.0(7) . . ?
C17 C16 C15 120.0(8) . . ?
C9 C10 C11 120.4(7) . . ?
C10 C9 C8 122.6(7) . . ?
C29 C30 C31 120.5(6) . . ?
C18 C17 C16 120.3(8) . . ?
F9 P2 F10 92.2(4) . . ?
F9 P2 F7 93.5(4) . . ?
F10 P2 F7 90.3(3) . . ?
F9 P2 F8 90.4(4) . . ?
F10 P2 F8 176.8(4) . . ?
F7 P2 F8 91.3(3) . . ?
F9 P2 F11 176.5(4) . . ?
F10 P2 F11 87.9(4) . . ?
F7 P2 F11 90.1(3) . . ?
F8 P2 F11 89.4(4) . . ?
F9 P2 F12 88.1(4) . . ?
F10 P2 F12 89.7(3) . . ?
F7 P2 F12 178.4(4) . . ?
F8 P2 F12 88.5(3) . . ?
F11 P2 F12 88.4(3) . . ?
F4 P1 F3 90.9(7) . . ?
F4 P1 F2 176.4(7) . . ?
F3 P1 F2 92.2(6) . . ?
F4 P1 F1 90.3(6) . . ?
F3 P1 F1 86.9(5) . . ?
F2 P1 F1 88.0(5) . . ?
F4 P1 F5 91.6(6) . . ?
F3 P1 F5 177.5(6) . . ?
F2 P1 F5 85.3(5) . . ?
F1 P1 F5 93.4(5) . . ?
F4 P1 F6 91.4(6) . . ?
F3 P1 F6 93.0(5) . . ?
F2 P1 F6 90.3(5) . . ?
F1 P1 F6 178.3(5) . . ?
F5 P1 F6 86.7(4) . . ?
N6 C32 C33 179.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_Ru3
_database_code_depnum_ccdc_archive 'CCDC 2210766'
loop_
_audit_author_name
_audit_author_address
'Chao Chen'
;Zhejiang Shuren University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37 F12 N7 P2 Ru'
_chemical_formula_weight         994.77

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7572(16)
_cell_length_b                   13.3532(18)
_cell_length_c                   15.822(2)
_cell_angle_alpha                88.786(2)
_cell_angle_beta                 70.759(2)
_cell_angle_gamma                84.588(2)
_cell_volume                     2334.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6530
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11908
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8163
_reflns_number_gt                6931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0729P)²+7.9716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8163
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.54558(3) 0.76721(2) 0.69932(2) 0.02145(13) Uani 1 1 d . . .
P2 P 0.47059(13) 0.16798(9) 0.69922(9) 0.0339(3) Uani 1 1 d . . .
P1 P 0.02774(12) 0.84045(11) 0.78221(10) 0.0410(3) Uani 1 1 d . . .
N7 N 0.4390(3) 0.8454(2) 0.6371(2) 0.0215(7) Uani 1 1 d . . .
N3 N 0.4346(3) 0.6522(3) 0.7392(2) 0.0237(8) Uani 1 1 d . . .
N4 N 0.6464(3) 0.7032(2) 0.7740(2) 0.0229(8) Uani 1 1 d . . .
N1 N 0.6966(3) 0.6655(3) 0.5149(2) 0.0223(7) Uani 1 1 d . . .
N6 N 0.6667(3) 0.8729(3) 0.6629(2) 0.0239(8) Uani 1 1 d . . .
N2 N 0.5747(3) 0.5752(2) 0.6150(2) 0.0239(8) Uani 1 1 d . . .
N5 N 0.4636(3) 0.8465(3) 0.8234(2) 0.0238(8) Uani 1 1 d . . .
C1 C 0.6161(4) 0.6708(3) 0.5983(3) 0.0228(9) Uani 1 1 d . . .
F11 F 0.4233(3) 0.2534(2) 0.6441(3) 0.0567(9) Uani 1 1 d . . .
C38 C 0.3784(4) 0.8952(3) 0.6074(3) 0.0247(9) Uani 1 1 d . . .
F12 F 0.5189(4) 0.0827(2) 0.7538(2) 0.0652(11) Uani 1 1 d . . .
C3 C 0.6206(4) 0.4113(3) 0.5210(3) 0.0298(10) Uani 1 1 d . . .
H3 H 0.5663 0.3712 0.5629 0.036 Uiso 1 1 calc R . .
C31 C 0.3693(4) 0.9151(3) 0.8471(3) 0.0255(9) Uani 1 1 d . . .
H31 H 0.3350 0.9377 0.8027 0.031 Uiso 1 1 calc R . .
C24 C 0.6148(4) 0.7399(3) 0.8601(3) 0.0238(9) Uani 1 1 d . . .
C25 C 0.5141(4) 0.8163(3) 0.8872(3) 0.0244(9) Uani 1 1 d . . .
C18 C 0.2744(4) 0.5674(4) 0.8403(3) 0.0348(11) Uani 1 1 d . . .
H18 H 0.2019 0.5706 0.8903 0.042 Uiso 1 1 calc R . .
C28 C 0.6333(4) 0.7510(3) 1.0072(3) 0.0308(10) Uani 1 1 d . . .
H28 H 0.6747 0.7311 1.0481 0.037 Uiso 1 1 calc R . .
C15 C 0.4768(4) 0.5641(3) 0.6933(3) 0.0268(9) Uani 1 1 d . . .
C36 C 0.7348(4) 0.9303(3) 0.6523(3) 0.0315(10) Uani 1 1 d . . .
C16 C 0.4249(5) 0.4752(3) 0.7208(4) 0.0356(11) Uani 1 1 d . . .
H16 H 0.4593 0.4140 0.6891 0.043 Uiso 1 1 calc R . .
C39 C 0.2995(5) 0.9593(4) 0.5705(3) 0.0384(12) Uani 1 1 d . . .
H39A H 0.2517 0.9174 0.5477 0.058 Uiso 1 1 calc R . .
H39B H 0.3487 0.9989 0.5215 0.058 Uiso 1 1 calc R . .
H39C H 0.2451 1.0047 0.6174 0.058 Uiso 1 1 calc R . .
C29 C 0.3677(4) 0.9267(3) 0.9990(3) 0.0293(10) Uani 1 1 d . . .
C26 C 0.4709(4) 0.8548(3) 0.9744(3) 0.0263(9) Uani 1 1 d . . .
F6 F 0.0455(4) 0.7220(3) 0.7926(4) 0.0952(17) Uani 1 1 d . . .
C7 C 0.7091(4) 0.5688(3) 0.4778(3) 0.0254(9) Uani 1 1 d . . .
C17 C 0.3221(5) 0.4772(4) 0.7952(4) 0.0413(12) Uani 1 1 d . . .
H17 H 0.2844 0.4173 0.8153 0.050 Uiso 1 1 calc R . .
C23 C 0.6764(4) 0.7073(3) 0.9191(3) 0.0257(9) Uani 1 1 d . . .
C27 C 0.5357(4) 0.8197(3) 1.0343(3) 0.0306(10) Uani 1 1 d . . .
H27 H 0.5095 0.8454 1.0938 0.037 Uiso 1 1 calc R . .
C30 C 0.3172(4) 0.9562(3) 0.9334(3) 0.0292(10) Uani 1 1 d . . .
C21 C 0.8071(4) 0.5956(3) 0.8030(3) 0.0288(10) Uani 1 1 d . . .
C22 C 0.7770(4) 0.6327(3) 0.8890(3) 0.0301(10) Uani 1 1 d . . .
C20 C 0.7403(4) 0.6328(3) 0.7485(3) 0.0270(10) Uani 1 1 d . . .
H20 H 0.7631 0.6063 0.6894 0.032 Uiso 1 1 calc R . .
C19 C 0.3339(4) 0.6524(3) 0.8113(3) 0.0291(10) Uani 1 1 d . . .
H19 H 0.3025 0.7136 0.8436 0.035 Uiso 1 1 calc R . .
C8 C 0.7542(4) 0.7512(3) 0.4656(3) 0.0272(10) Uani 1 1 d . . .
H8A H 0.7192 0.8133 0.5015 0.033 Uiso 1 1 calc R . .
H8B H 0.7353 0.7580 0.4091 0.033 Uiso 1 1 calc R . .
C6 C 0.7811(4) 0.5306(4) 0.3943(3) 0.0323(10) Uani 1 1 d . . .
H6 H 0.8340 0.5706 0.3514 0.039 Uiso 1 1 calc R . .
C2 C 0.6308(4) 0.5111(3) 0.5407(3) 0.0249(9) Uani 1 1 d . . .
C35 C 0.2075(4) 1.0307(4) 0.9501(4) 0.0355(11) Uani 1 1 d . . .
H35A H 0.1408 1.0080 1.0002 0.053 Uiso 1 1 calc R . .
H35B H 0.1836 1.0360 0.8962 0.053 Uiso 1 1 calc R . .
H35C H 0.2267 1.0967 0.9646 0.053 Uiso 1 1 calc R . .
C4 C 0.6926(5) 0.3737(3) 0.4384(3) 0.0356(11) Uani 1 1 d . . .
H4 H 0.6875 0.3061 0.4234 0.043 Uiso 1 1 calc R . .
C9 C 0.8889(4) 0.7425(3) 0.4439(3) 0.0308(10) Uani 1 1 d . . .
C33 C 0.8480(5) 0.5972(4) 0.9494(4) 0.0406(12) Uani 1 1 d . . .
H33A H 0.8962 0.5338 0.9260 0.061 Uiso 1 1 calc R . .
H33B H 0.7922 0.5867 1.0097 0.061 Uiso 1 1 calc R . .
H33C H 0.9019 0.6480 0.9518 0.061 Uiso 1 1 calc R . .
C34 C 0.3139(5) 0.9659(4) 1.0943(3) 0.0390(12) Uani 1 1 d . . .
H34A H 0.2599 1.0269 1.0961 0.058 Uiso 1 1 calc R . .
H34B H 0.3790 0.9814 1.1164 0.058 Uiso 1 1 calc R . .
H34C H 0.2679 0.9146 1.1322 0.058 Uiso 1 1 calc R . .
C5 C 0.7717(5) 0.4306(4) 0.3769(3) 0.0390(12) Uani 1 1 d . . .
H5 H 0.8210 0.4010 0.3213 0.047 Uiso 1 1 calc R . .
C37 C 0.8223(6) 1.0047(4) 0.6391(5) 0.0520(15) Uani 1 1 d . . .
H37A H 0.7799 1.0724 0.6475 0.078 Uiso 1 1 calc R . .
H37B H 0.8805 0.9978 0.5783 0.078 Uiso 1 1 calc R . .
H37C H 0.8652 0.9938 0.6826 0.078 Uiso 1 1 calc R . .
C32 C 0.9116(5) 0.5174(4) 0.7634(4) 0.0414(12) Uani 1 1 d . . .
H32A H 0.9858 0.5410 0.7680 0.062 Uiso 1 1 calc R . .
H32B H 0.9213 0.5060 0.7004 0.062 Uiso 1 1 calc R . .
H32C H 0.8955 0.4544 0.7963 0.062 Uiso 1 1 calc R . .
F5 F 0.0093(4) 0.9573(3) 0.7739(5) 0.1076(19) Uani 1 1 d . . .
C14 C 0.9390(5) 0.7332(5) 0.5130(4) 0.0506(15) Uani 1 1 d . . .
H14 H 0.8873 0.7321 0.5735 0.061 Uiso 1 1 calc R . .
C10 C 0.9632(5) 0.7527(4) 0.3568(4) 0.0460(13) Uani 1 1 d . . .
H10 H 0.9294 0.7649 0.3103 0.055 Uiso 1 1 calc R . .
F7 F 0.3836(5) 0.2147(5) 0.7889(3) 0.124(2) Uani 1 1 d . . .
F8 F 0.3682(8) 0.1059(4) 0.6947(6) 0.175(4) Uani 1 1 d . . .
F1 F -0.0976(6) 0.8344(5) 0.7705(6) 0.164(4) Uani 1 1 d . . .
F4 F 0.1536(6) 0.8490(4) 0.7838(8) 0.188(4) Uani 1 1 d . . .
C13 C 1.0629(6) 0.7255(6) 0.4942(6) 0.073(2) Uani 1 1 d . . .
H13 H 1.0967 0.7181 0.5411 0.087 Uiso 1 1 calc R . .
C11 C 1.0898(6) 0.7449(5) 0.3373(5) 0.065(2) Uani 1 1 d . . .
H11 H 1.1417 0.7509 0.2773 0.078 Uiso 1 1 calc R . .
F9 F 0.5562(10) 0.1220(8) 0.6133(3) 0.253(7) Uani 1 1 d . . .
C12 C 1.1379(6) 0.7287(5) 0.4050(7) 0.078(3) Uani 1 1 d . . .
H12 H 1.2232 0.7196 0.3912 0.094 Uiso 1 1 calc R . .
F10 F 0.5627(5) 0.2361(4) 0.7119(5) 0.139(3) Uani 1 1 d . . .
F3 F 0.0864(10) 0.8335(7) 0.6808(4) 0.220(5) Uani 1 1 d . . .
F2 F -0.0410(9) 0.8436(5) 0.8795(4) 0.202(5) 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 C1 1.977(4) . ?
Ru1 N7 2.038(4) . ?
Ru1 N6 2.039(4) . ?
Ru1 N4 2.055(4) . ?
Ru1 N3 2.062(3) . ?
Ru1 N5 2.134(4) . ?
P2 F9 1.501(5) . ?
P2 F10 1.541(4) . ?
P2 F8 1.546(5) . ?
P2 F7 1.552(5) . ?
P2 F12 1.589(3) . ?
P2 F11 1.590(3) . ?
P1 F2 1.483(5) . ?
P1 F4 1.504(5) . ?
P1 F3 1.524(6) . ?
P1 F1 1.555(5) . ?
P1 F5 1.564(4) . ?
P1 F6 1.588(4) . ?
N7 C38 1.135(6) . ?
N3 C19 1.346(6) . ?
N3 C15 1.359(6) . ?
N4 C20 1.339(5) . ?
N4 C24 1.375(6) . ?
N1 C1 1.346(6) . ?
N1 C7 1.405(5) . ?
N1 C8 1.462(5) . ?
N6 C36 1.130(6) . ?
N2 C1 1.398(5) . ?
N2 C15 1.403(6) . ?
N2 C2 1.405(6) . ?
N5 C31 1.325(5) . ?
N5 C25 1.366(6) . ?
C38 C39 1.456(6) . ?
C3 C4 1.377(7) . ?
C3 C2 1.400(6) . ?
C31 C30 1.399(6) . ?
C24 C23 1.399(6) . ?
C24 C25 1.443(6) . ?
C25 C26 1.394(6) . ?
C18 C19 1.381(6) . ?
C18 C17 1.385(7) . ?
C28 C27 1.355(7) . ?
C28 C23 1.432(7) . ?
C15 C16 1.382(6) . ?
C36 C37 1.459(7) . ?
C16 C17 1.381(7) . ?
C29 C30 1.389(7) . ?
C29 C26 1.425(6) . ?
C29 C34 1.514(6) . ?
C26 C27 1.445(6) . ?
C7 C2 1.390(7) . ?
C7 C6 1.390(6) . ?
C23 C22 1.429(6) . ?
C30 C35 1.507(6) . ?
C21 C22 1.378(7) . ?
C21 C20 1.400(6) . ?
C21 C32 1.507(6) . ?
C22 C33 1.506(7) . ?
C8 C9 1.499(6) . ?
C6 C5 1.390(7) . ?
C4 C5 1.378(8) . ?
C9 C10 1.379(7) . ?
C9 C14 1.402(7) . ?
C14 C13 1.381(8) . ?
C10 C11 1.411(9) . ?
C13 C12 1.397(11) . ?
C11 C12 1.372(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N7 92.76(15) . . ?
C1 Ru1 N6 100.25(16) . . ?
N7 Ru1 N6 90.48(14) . . ?
C1 Ru1 N4 94.55(15) . . ?
N7 Ru1 N4 172.59(13) . . ?
N6 Ru1 N4 87.01(14) . . ?
C1 Ru1 N3 78.39(16) . . ?
N7 Ru1 N3 94.47(14) . . ?
N6 Ru1 N3 174.91(14) . . ?
N4 Ru1 N3 88.20(14) . . ?
C1 Ru1 N5 169.20(16) . . ?
N7 Ru1 N5 94.16(13) . . ?
N6 Ru1 N5 87.98(14) . . ?
N4 Ru1 N5 78.79(14) . . ?
N3 Ru1 N5 92.79(14) . . ?
F9 P2 F10 94.1(6) . . ?
F9 P2 F8 91.8(6) . . ?
F10 P2 F8 174.0(5) . . ?
F9 P2 F7 179.0(3) . . ?
F10 P2 F7 85.5(4) . . ?
F8 P2 F7 88.6(5) . . ?
F9 P2 F12 89.7(3) . . ?
F10 P2 F12 89.0(2) . . ?
F8 P2 F12 92.0(2) . . ?
F7 P2 F12 89.4(2) . . ?
F9 P2 F11 89.9(3) . . ?
F10 P2 F11 90.7(2) . . ?
F8 P2 F11 88.3(2) . . ?
F7 P2 F11 91.0(2) . . ?
F12 P2 F11 179.5(3) . . ?
F2 P1 F4 100.5(6) . . ?
F2 P1 F3 173.9(6) . . ?
F4 P1 F3 85.4(6) . . ?
F2 P1 F1 85.0(5) . . ?
F4 P1 F1 174.3(5) . . ?
F3 P1 F1 89.1(6) . . ?
F2 P1 F5 92.6(4) . . ?
F4 P1 F5 89.9(3) . . ?
F3 P1 F5 88.7(4) . . ?
F1 P1 F5 88.3(3) . . ?
F2 P1 F6 86.3(3) . . ?
F4 P1 F6 90.1(3) . . ?
F3 P1 F6 92.3(4) . . ?
F1 P1 F6 91.8(3) . . ?
F5 P1 F6 178.9(3) . . ?
C38 N7 Ru1 174.4(3) . . ?
C19 N3 C15 117.5(4) . . ?
C19 N3 Ru1 126.7(3) . . ?
C15 N3 Ru1 115.3(3) . . ?
C20 N4 C24 116.5(4) . . ?
C20 N4 Ru1 128.1(3) . . ?
C24 N4 Ru1 115.4(3) . . ?
C1 N1 C7 111.0(4) . . ?
C1 N1 C8 124.7(3) . . ?
C7 N1 C8 124.0(4) . . ?
C36 N6 Ru1 172.0(4) . . ?
C1 N2 C15 116.9(3) . . ?
C1 N2 C2 110.7(4) . . ?
C15 N2 C2 131.6(4) . . ?
C31 N5 C25 117.5(4) . . ?
C31 N5 Ru1 129.3(3) . . ?
C25 N5 Ru1 113.2(3) . . ?
N1 C1 N2 105.4(3) . . ?
N1 C1 Ru1 140.1(3) . . ?
N2 C1 Ru1 114.4(3) . . ?
N7 C38 C39 179.2(5) . . ?
C4 C3 C2 117.2(4) . . ?
N5 C31 C30 124.1(4) . . ?
N4 C24 C23 123.0(4) . . ?
N4 C24 C25 116.4(4) . . ?
C23 C24 C25 120.6(4) . . ?
N5 C25 C26 122.8(4) . . ?
N5 C25 C24 116.2(4) . . ?
C26 C25 C24 121.0(4) . . ?
C19 C18 C17 118.8(5) . . ?
C27 C28 C23 122.5(4) . . ?
N3 C15 C16 122.7(4) . . ?
N3 C15 N2 112.4(4) . . ?
C16 C15 N2 124.9(4) . . ?
N6 C36 C37 179.7(7) . . ?
C17 C16 C15 118.5(4) . . ?
C30 C29 C26 117.6(4) . . ?
C30 C29 C34 122.0(4) . . ?
C26 C29 C34 120.4(4) . . ?
C25 C26 C29 118.8(4) . . ?
C25 C26 C27 117.3(4) . . ?
C29 C26 C27 123.9(4) . . ?
C2 C7 C6 122.2(4) . . ?
C2 C7 N1 107.4(4) . . ?
C6 C7 N1 130.4(4) . . ?
C16 C17 C18 119.5(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C28 117.2(4) . . ?
C22 C23 C28 124.0(4) . . ?
C28 C27 C26 121.3(4) . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 C35 123.3(4) . . ?
C31 C30 C35 117.4(4) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 C32 122.8(4) . . ?
C20 C21 C32 117.8(4) . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C33 121.5(4) . . ?
C23 C22 C33 120.7(4) . . ?
N4 C20 C21 124.5(4) . . ?
N3 C19 C18 122.8(4) . . ?
N1 C8 C9 113.7(4) . . ?
C5 C6 C7 116.5(5) . . ?
C7 C2 C3 120.4(4) . . ?
C7 C2 N2 105.4(4) . . ?
C3 C2 N2 134.3(4) . . ?
C3 C4 C5 122.2(4) . . ?
C10 C9 C14 119.7(5) . . ?
C10 C9 C8 120.1(5) . . ?
C14 C9 C8 119.9(5) . . ?
C4 C5 C6 121.5(5) . . ?
C13 C14 C9 120.6(6) . . ?
C9 C10 C11 119.6(6) . . ?
C14 C13 C12 119.0(7) . . ?
C12 C11 C10 119.8(6) . . ?
C11 C12 C13 120.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.104

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.500 0.500 1.000 430.5 13.2
2 0.000 0.500 0.500 39.8 -0.1
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Ru4
_database_code_depnum_ccdc_archive 'CCDC 2210765'
loop_
_audit_author_name
_audit_author_address
'Chao Chen'
;Zhejiang Shuren University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H37 F12 N7 P2 Ru'
_chemical_formula_weight         1090.85

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1717(6)
_cell_length_b                   12.5812(7)
_cell_length_c                   18.4997(6)
_cell_angle_alpha                101.742(4)
_cell_angle_beta                 93.676(3)
_cell_angle_gamma                103.871(5)
_cell_volume                     2454.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8632
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31388
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8632
_reflns_number_gt                5999
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.3491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8632
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37610(4) 0.19022(4) 0.24464(2) 0.04197(16) Uani 1 1 d . . .
N1 N 0.3745(3) 0.0720(3) 0.36039(19) 0.0327(8) Uani 1 1 d . . .
N6 N 0.2677(4) 0.2975(4) 0.2375(2) 0.0495(11) Uani 1 1 d . . .
N4 N 0.5295(3) 0.3245(3) 0.27521(19) 0.0399(9) Uani 1 1 d . . .
N3 N 0.4764(3) 0.0743(3) 0.2564(2) 0.0410(10) Uani 1 1 d . . .
C1 C 0.3395(4) 0.1636(4) 0.3438(2) 0.0338(10) Uani 1 1 d . . .
N5 N 0.4311(4) 0.2099(4) 0.1390(2) 0.0507(11) Uani 1 1 d . . .
N7 N 0.2257(4) 0.0589(4) 0.1989(2) 0.0458(10) Uani 1 1 d . . .
N2 N 0.2744(3) 0.1955(3) 0.39938(19) 0.0348(9) Uani 1 1 d . . .
C2 C 0.3261(4) 0.0441(4) 0.4245(2) 0.0360(11) Uani 1 1 d . . .
C22 C 0.7316(4) 0.5178(4) 0.2993(2) 0.0385(11) Uani 1 1 d . . .
C23 C 0.6835(4) 0.4553(4) 0.2259(2) 0.0399(11) Uani 1 1 d . . .
C8 C 0.4558(4) 0.0259(4) 0.3154(2) 0.0390(11) Uani 1 1 d . . .
C7 C 0.2609(4) 0.1234(4) 0.4481(2) 0.0352(10) Uani 1 1 d . . .
C14 C 0.0911(4) 0.2749(4) 0.3941(3) 0.0418(11) Uani 1 1 d . . .
C13 C 0.2298(4) 0.2970(4) 0.4115(3) 0.0421(12) Uani 1 1 d . . .
H13A H 0.2703 0.3455 0.3808 0.051 Uiso 1 1 calc R . .
H13B H 0.2538 0.3369 0.4630 0.051 Uiso 1 1 calc R . .
C20 C 0.5788(4) 0.3843(4) 0.3429(2) 0.0404(11) Uani 1 1 d . . .
H20 H 0.5444 0.3615 0.3834 0.048 Uiso 1 1 calc R . .
C21 C 0.6774(4) 0.4776(4) 0.3564(2) 0.0382(11) Uani 1 1 d . . .
H21 H 0.7083 0.5145 0.4053 0.046 Uiso 1 1 calc R . .
C31 C 0.5826(4) 0.3613(4) 0.2166(2) 0.0363(11) Uani 1 1 d . . .
C30 C 0.5298(4) 0.2979(4) 0.1430(2) 0.0407(11) Uani 1 1 d . . .
C38 C 0.8335(4) 0.6218(5) 0.3139(3) 0.0468(13) Uani 1 1 d . . .
C46 C 0.1444(5) -0.0112(5) 0.1698(3) 0.0494(13) Uani 1 1 d . . .
C26 C 0.5785(5) 0.3293(4) 0.0804(3) 0.0475(13) Uani 1 1 d . . .
C18 C -0.1010(6) 0.1737(6) 0.3193(4) 0.0743(18) Uani 1 1 d . . .
H18 H -0.1446 0.1160 0.2799 0.089 Uiso 1 1 calc R . .
C6 C 0.1938(5) 0.1209(5) 0.5080(3) 0.0526(14) Uani 1 1 d . . .
H6 H 0.1518 0.1752 0.5242 0.063 Uiso 1 1 calc R . .
C25 C 0.6841(5) 0.4218(4) 0.0918(3) 0.0540(14) Uani 1 1 d . . .
H25 H 0.7200 0.4419 0.0510 0.065 Uiso 1 1 calc R . .
C3 C 0.3277(5) -0.0412(4) 0.4601(3) 0.0467(12) Uani 1 1 d . . .
H3 H 0.3729 -0.0932 0.4450 0.056 Uiso 1 1 calc R . .
C15 C 0.0287(6) 0.3434(5) 0.4341(3) 0.0629(16) Uani 1 1 d . . .
H15 H 0.0724 0.4017 0.4731 0.075 Uiso 1 1 calc R . .
C19 C 0.0235(5) 0.1891(5) 0.3362(3) 0.0555(14) Uani 1 1 d . . .
H19 H 0.0638 0.1411 0.3084 0.067 Uiso 1 1 calc R . .
C9 C 0.5096(5) -0.0550(5) 0.3292(3) 0.0521(13) Uani 1 1 d . . .
H9 H 0.4930 -0.0864 0.3700 0.063 Uiso 1 1 calc R . .
C27 C 0.5207(6) 0.2636(5) 0.0089(3) 0.0604(15) Uani 1 1 d . . .
C5 C 0.1925(6) 0.0333(5) 0.5426(3) 0.0657(17) Uani 1 1 d . . .
H5 H 0.1461 0.0269 0.5822 0.079 Uiso 1 1 calc R . .
C24 C 0.7339(5) 0.4816(4) 0.1609(3) 0.0508(13) Uani 1 1 d . . .
H24 H 0.8033 0.5420 0.1662 0.061 Uiso 1 1 calc R . .
C33 C 0.6491(7) 0.2410(8) -0.0951(4) 0.098(3) Uani 1 1 d . . .
H33 H 0.6814 0.1918 -0.0733 0.118 Uiso 1 1 calc R . .
C4 C 0.2592(6) -0.0464(5) 0.5195(3) 0.0611(15) Uani 1 1 d . . .
H4 H 0.2573 -0.1037 0.5446 0.073 Uiso 1 1 calc R . .
C12 C 0.5558(5) 0.0393(5) 0.2114(3) 0.0530(14) Uani 1 1 d . . .
H12 H 0.5727 0.0721 0.1711 0.064 Uiso 1 1 calc R . .
C32 C 0.5657(6) 0.2922(5) -0.0610(3) 0.0611(16) Uani 1 1 d . . .
C28 C 0.4259(7) 0.1744(6) 0.0077(3) 0.089(2) Uani 1 1 d . . .
H28 H 0.3889 0.1281 -0.0380 0.107 Uiso 1 1 calc R . .
C43 C 0.8189(5) 0.7134(5) 0.2855(3) 0.0584(15) Uani 1 1 d . . .
H43 H 0.7457 0.7084 0.2566 0.070 Uiso 1 1 calc R . .
C44 C 0.2018(5) 0.3519(5) 0.2373(3) 0.0602(15) Uani 1 1 d . . .
C11 C 0.6124(5) -0.0413(5) 0.2217(3) 0.0627(16) Uani 1 1 d . . .
H11 H 0.6660 -0.0638 0.1890 0.075 Uiso 1 1 calc R . .
C40 C 1.0348(6) 0.7317(7) 0.3697(4) 0.087(2) Uani 1 1 d . . .
H40 H 1.1098 0.7374 0.3970 0.104 Uiso 1 1 calc R . .
C39 C 0.9428(5) 0.6332(5) 0.3576(3) 0.0648(16) Uani 1 1 d . . .
H39 H 0.9540 0.5747 0.3787 0.078 Uiso 1 1 calc R . .
C29 C 0.3806(6) 0.1482(5) 0.0721(3) 0.083(2) Uani 1 1 d . . .
H29 H 0.3135 0.0862 0.0681 0.099 Uiso 1 1 calc R . .
C42 C 0.9133(6) 0.8114(5) 0.3005(3) 0.0757(19) Uani 1 1 d . . .
H42 H 0.9034 0.8717 0.2810 0.091 Uiso 1 1 calc R . .
C10 C 0.5891(5) -0.0893(5) 0.2816(3) 0.0637(16) Uani 1 1 d . . .
H10 H 0.6271 -0.1447 0.2897 0.076 Uiso 1 1 calc R . .
C35 C 0.6387(8) 0.3361(7) -0.1934(4) 0.096(3) Uani 1 1 d . . .
H35 H 0.6655 0.3534 -0.2372 0.115 Uiso 1 1 calc R . .
C17 C -0.1623(6) 0.2433(7) 0.3602(4) 0.078(2) Uani 1 1 d . . .
H17 H -0.2471 0.2327 0.3484 0.093 Uiso 1 1 calc R . .
C47 C 0.0390(6) -0.1029(6) 0.1319(3) 0.082(2) Uani 1 1 d . . .
H47A H 0.0076 -0.1480 0.1660 0.123 Uiso 1 1 calc R . .
H47B H 0.0650 -0.1485 0.0908 0.123 Uiso 1 1 calc R . .
H47C H -0.0251 -0.0726 0.1138 0.123 Uiso 1 1 calc R . .
C41 C 1.0193(6) 0.8207(7) 0.3430(4) 0.083(2) Uani 1 1 d . . .
H41 H 1.0814 0.8877 0.3540 0.100 Uiso 1 1 calc R . .
C16 C -0.0983(7) 0.3282(7) 0.4181(4) 0.083(2) Uani 1 1 d . . .
H16 H -0.1392 0.3750 0.4464 0.100 Uiso 1 1 calc R . .
C34 C 0.6851(8) 0.2628(9) -0.1623(4) 0.112(3) Uani 1 1 d . . .
H34 H 0.7408 0.2274 -0.1860 0.135 Uiso 1 1 calc R . .
C36 C 0.5544(11) 0.3836(8) -0.1608(5) 0.127(4) Uani 1 1 d . . .
H36 H 0.5197 0.4310 -0.1830 0.153 Uiso 1 1 calc R . .
C37 C 0.5198(10) 0.3615(7) -0.0945(4) 0.120(3) Uani 1 1 d . . .
H37 H 0.4624 0.3958 -0.0719 0.144 Uiso 1 1 calc R . .
C45 C 0.1135(6) 0.4226(6) 0.2395(4) 0.093(2) Uani 1 1 d . . .
H45A H 0.0361 0.3835 0.2527 0.139 Uiso 1 1 calc R . .
H45B H 0.1000 0.4384 0.1914 0.139 Uiso 1 1 calc R . .
H45C H 0.1470 0.4918 0.2757 0.139 Uiso 1 1 calc R . .
P1 P 0.85147(18) 0.13771(18) 0.08583(10) 0.0779(5) Uani 1 1 d . . .
F6 F 0.8701(6) 0.2312(6) 0.0421(4) 0.169(2) Uani 1 1 d . . .
F1 F 0.8179(6) 0.2184(5) 0.1530(3) 0.164(2) Uani 1 1 d . . .
F5 F 0.8219(6) 0.0398(5) 0.1270(3) 0.157(2) Uani 1 1 d . . .
F3 F 0.8696(6) 0.0499(5) 0.0197(3) 0.165(2) Uani 1 1 d . . .
F4 F 0.9851(5) 0.1669(6) 0.1164(5) 0.198(3) Uani 1 1 d . . .
F2 F 0.7072(5) 0.1045(5) 0.0574(4) 0.167(2) Uani 1 1 d . . .
P2 P 0.40736(14) 0.64323(13) 0.42879(8) 0.0535(4) Uani 1 1 d . . .
F8 F 0.3972(4) 0.5444(3) 0.3592(2) 0.0931(12) Uani 1 1 d . . .
F7 F 0.3092(5) 0.5679(4) 0.4643(3) 0.157(2) Uani 1 1 d . . .
F9 F 0.5105(5) 0.6070(5) 0.4697(3) 0.137(2) Uani 1 1 d . . .
F10 F 0.5089(5) 0.7211(5) 0.3971(3) 0.155(2) Uani 1 1 d . . .
F12 F 0.3134(5) 0.6872(5) 0.3862(3) 0.147(2) Uani 1 1 d . . .
F11 F 0.4162(5) 0.7413(3) 0.4995(2) 0.1108(15) 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 C1 1.982(5) . ?
Ru1 N6 2.035(5) . ?
Ru1 N7 2.046(4) . ?
Ru1 N4 2.052(4) . ?
Ru1 N3 2.076(4) . ?
Ru1 N5 2.130(4) . ?
N1 C1 1.386(5) . ?
N1 C2 1.408(5) . ?
N1 C8 1.417(5) . ?
N6 C44 1.119(7) . ?
N4 C20 1.329(5) . ?
N4 C31 1.377(6) . ?
N3 C12 1.345(6) . ?
N3 C8 1.360(6) . ?
C1 N2 1.347(5) . ?
N5 C29 1.328(6) . ?
N5 C30 1.348(6) . ?
N7 C46 1.120(6) . ?
N2 C7 1.394(6) . ?
N2 C13 1.460(6) . ?
C2 C3 1.372(7) . ?
C2 C7 1.390(6) . ?
C22 C21 1.375(6) . ?
C22 C23 1.421(6) . ?
C22 C38 1.478(7) . ?
C23 C31 1.397(6) . ?
C23 C24 1.425(7) . ?
C8 C9 1.357(7) . ?
C7 C6 1.378(7) . ?
C14 C15 1.367(7) . ?
C14 C19 1.385(7) . ?
C14 C13 1.509(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C31 C30 1.439(6) . ?
C30 C26 1.398(6) . ?
C38 C39 1.381(7) . ?
C38 C43 1.398(8) . ?
C46 C47 1.457(8) . ?
C26 C25 1.415(7) . ?
C26 C27 1.428(7) . ?
C18 C19 1.364(8) . ?
C18 C17 1.376(9) . ?
C18 H18 0.9300 . ?
C6 C5 1.380(8) . ?
C6 H6 0.9300 . ?
C25 C24 1.351(7) . ?
C25 H25 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C15 C16 1.389(8) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C27 C28 1.341(8) . ?
C27 C32 1.496(7) . ?
C5 C4 1.403(8) . ?
C5 H5 0.9300 . ?
C24 H24 0.9300 . ?
C33 C32 1.370(9) . ?
C33 C34 1.391(9) . ?
C33 H33 0.9300 . ?
C4 H4 0.9300 . ?
C12 C11 1.356(8) . ?
C12 H12 0.9300 . ?
C32 C37 1.342(9) . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C43 C42 1.381(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.475(9) . ?
C11 C10 1.375(8) . ?
C11 H11 0.9300 . ?
C40 C41 1.354(10) . ?
C40 C39 1.375(9) . ?
C40 H40 0.9300 . ?
C39 H39 0.9300 . ?
C29 H29 0.9300 . ?
C42 C41 1.345(9) . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C35 C36 1.343(11) . ?
C35 C34 1.363(11) . ?
C35 H35 0.9300 . ?
C17 C16 1.367(9) . ?
C17 H17 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C41 H41 0.9300 . ?
C16 H16 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.371(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P1 F4 1.492(5) . ?
P1 F3 1.532(5) . ?
P1 F6 1.540(6) . ?
P1 F5 1.557(5) . ?
P1 F1 1.563(5) . ?
P1 F2 1.590(5) . ?
P2 F12 1.542(4) . ?
P2 F10 1.542(5) . ?
P2 F7 1.543(5) . ?
P2 F9 1.546(4) . ?
P2 F8 1.575(4) . ?
P2 F11 1.585(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N6 97.64(17) . . ?
C1 Ru1 N7 88.24(16) . . ?
N6 Ru1 N7 88.78(16) . . ?
C1 Ru1 N4 99.97(15) . . ?
N6 Ru1 N4 89.80(16) . . ?
N7 Ru1 N4 171.78(15) . . ?
C1 Ru1 N3 78.65(16) . . ?
N6 Ru1 N3 175.52(16) . . ?
N7 Ru1 N3 88.59(15) . . ?
N4 Ru1 N3 93.32(15) . . ?
C1 Ru1 N5 173.79(18) . . ?
N6 Ru1 N5 88.45(17) . . ?
N7 Ru1 N5 93.11(15) . . ?
N4 Ru1 N5 78.76(15) . . ?
N3 Ru1 N5 95.32(16) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C8 117.9(4) . . ?
C2 N1 C8 130.3(4) . . ?
C44 N6 Ru1 174.1(5) . . ?
C20 N4 C31 116.3(4) . . ?
C20 N4 Ru1 129.0(3) . . ?
C31 N4 Ru1 114.5(3) . . ?
C12 N3 C8 116.6(5) . . ?
C12 N3 Ru1 127.6(4) . . ?
C8 N3 Ru1 115.8(3) . . ?
N2 C1 N1 104.4(4) . . ?
N2 C1 Ru1 140.6(3) . . ?
N1 C1 Ru1 114.0(3) . . ?
C29 N5 C30 117.9(4) . . ?
C29 N5 Ru1 128.5(4) . . ?
C30 N5 Ru1 113.6(3) . . ?
C46 N7 Ru1 175.8(4) . . ?
C1 N2 C7 111.8(4) . . ?
C1 N2 C13 125.2(4) . . ?
C7 N2 C13 122.9(4) . . ?
C3 C2 C7 121.4(4) . . ?
C3 C2 N1 133.9(4) . . ?
C7 C2 N1 104.5(4) . . ?
C21 C22 C23 116.7(4) . . ?
C21 C22 C38 121.4(4) . . ?
C23 C22 C38 121.9(4) . . ?
C31 C23 C22 118.5(4) . . ?
C31 C23 C24 117.8(4) . . ?
C22 C23 C24 123.7(5) . . ?
C9 C8 N3 123.3(4) . . ?
C9 C8 N1 125.1(4) . . ?
N3 C8 N1 111.7(4) . . ?
C6 C7 C2 122.3(5) . . ?
C6 C7 N2 130.3(4) . . ?
C2 C7 N2 107.4(4) . . ?
C15 C14 C19 117.8(5) . . ?
C15 C14 C13 120.1(5) . . ?
C19 C14 C13 122.1(4) . . ?
N2 C13 C14 114.0(4) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C20 C21 123.8(4) . . ?
N4 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
N4 C31 C23 123.2(4) . . ?
N4 C31 C30 117.0(4) . . ?
C23 C31 C30 119.8(4) . . ?
N5 C30 C26 123.3(4) . . ?
N5 C30 C31 115.9(4) . . ?
C26 C30 C31 120.7(4) . . ?
C39 C38 C43 118.3(5) . . ?
C39 C38 C22 121.6(5) . . ?
C43 C38 C22 120.1(4) . . ?
N7 C46 C47 179.7(7) . . ?
C30 C26 C25 118.0(4) . . ?
C30 C26 C27 117.9(5) . . ?
C25 C26 C27 124.1(5) . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C7 C6 C5 116.3(5) . . ?
C7 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
C24 C25 C26 121.4(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C14 C15 C16 121.8(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C18 C19 C14 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C28 C27 C26 116.7(5) . . ?
C28 C27 C32 122.0(5) . . ?
C26 C27 C32 121.4(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C25 C24 C23 122.2(5) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C32 C33 C34 119.8(8) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N3 C12 C11 123.2(5) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C37 C32 C33 118.5(6) . . ?
C37 C32 C27 121.4(6) . . ?
C33 C32 C27 119.9(6) . . ?
C27 C28 C29 122.8(5) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C42 C43 C38 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
N6 C44 C45 177.9(7) . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C41 C40 C39 121.9(6) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
N5 C29 C28 121.4(5) . . ?
N5 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C41 C42 C43 120.9(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C17 C16 C15 119.1(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C35 C36 C37 119.4(8) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 122.4(8) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F4 P1 F3 92.2(4) . . ?
F4 P1 F6 94.0(4) . . ?
F3 P1 F6 93.2(4) . . ?
F4 P1 F5 90.5(4) . . ?
F3 P1 F5 86.1(3) . . ?
F6 P1 F5 175.5(4) . . ?
F4 P1 F1 93.2(4) . . ?
F3 P1 F1 173.5(4) . . ?
F6 P1 F1 90.0(4) . . ?
F5 P1 F1 90.3(3) . . ?
F4 P1 F2 176.8(4) . . ?
F3 P1 F2 89.3(4) . . ?
F6 P1 F2 88.7(4) . . ?
F5 P1 F2 86.8(4) . . ?
F1 P1 F2 85.1(4) . . ?
F12 P2 F10 86.4(4) . . ?
F12 P2 F7 95.3(4) . . ?
F10 P2 F7 177.3(3) . . ?
F12 P2 F9 175.1(4) . . ?
F10 P2 F9 88.8(3) . . ?
F7 P2 F9 89.5(4) . . ?
F12 P2 F8 90.0(2) . . ?
F10 P2 F8 90.7(3) . . ?
F7 P2 F8 91.5(3) . . ?
F9 P2 F8 90.8(2) . . ?
F12 P2 F11 90.3(2) . . ?
F10 P2 F11 90.2(3) . . ?
F7 P2 F11 87.6(3) . . ?
F9 P2 F11 89.0(2) . . ?
F8 P2 F11 179.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.079

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.500 1.000 247.1 11.9
_platon_squeeze_details          
;
;
