# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Cis-3b
_database_code_depnum_ccdc_archive 'CCDC 1968710'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C19 H13 Cl2 N4 O Ru S, F6 P, C2 H3 N'
_chemical_formula_sum            'C21 H16 Cl2 F6 N5 O P Ru S'
_chemical_formula_weight         703.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.243(5)
_cell_length_b                   7.354(2)
_cell_length_c                   21.148(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.548(10)
_cell_angle_gamma                90
_cell_volume                     2521.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      32.00

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7476

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Nonius'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_number            129329
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             11066
_reflns_number_gt                9189
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+2.4211P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11066
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.55741(9) 0.3399(2) -0.05468(7) 0.0180(3) Uani 1 1 d . . . . .
H1 H 0.511882 0.300196 -0.032146 0.022 Uiso 1 1 calc R U . . .
C2 C 0.54313(10) 0.4463(2) -0.10842(8) 0.0203(3) Uani 1 1 d . . . . .
H2 H 0.488569 0.480575 -0.122249 0.024 Uiso 1 1 calc R U . . .
C3 C 0.60987(10) 0.5021(2) -0.14174(7) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.601211 0.574362 -0.17879 0.024 Uiso 1 1 calc R U . . .
C4 C 0.68944(10) 0.4514(2) -0.12052(7) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.735512 0.487437 -0.143092 0.021 Uiso 1 1 calc R U . . .
C5 C 0.70041(8) 0.34737(19) -0.06588(6) 0.0135(2) Uani 1 1 d . . . . .
C6 C 0.78233(8) 0.29546(19) -0.03681(6) 0.0128(2) Uani 1 1 d . . . . .
C7 C 0.85839(9) 0.33684(19) -0.05915(7) 0.0140(2) Uani 1 1 d . . . . .
H7 H 0.861692 0.402851 -0.097525 0.017 Uiso 1 1 calc R U . . .
C8 C 0.93080(9) 0.28059(19) -0.02470(7) 0.0136(2) Uani 1 1 d . . . . .
C9 C 0.92444(9) 0.1907(2) 0.03345(7) 0.0143(2) Uani 1 1 d . . . . .
H9 H 0.972612 0.155072 0.058135 0.017 Uiso 1 1 calc R U . . .
C10 C 0.84655(9) 0.15460(19) 0.05429(6) 0.0136(2) Uani 1 1 d . . . . .
C11 C 0.82716(9) 0.06765(19) 0.11466(7) 0.0145(2) Uani 1 1 d . . . . .
C12 C 0.88579(10) 0.0238(2) 0.16254(7) 0.0181(3) Uani 1 1 d . . . . .
H12 H 0.94256 0.04747 0.157727 0.022 Uiso 1 1 calc R U . . .
C13 C 0.86034(11) -0.0557(2) 0.21796(7) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.89971 -0.085794 0.251416 0.027 Uiso 1 1 calc R U . . .
C14 C 0.77723(11) -0.0905(2) 0.22399(7) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.759319 -0.14676 0.261187 0.027 Uiso 1 1 calc R U . . .
C15 C 0.72033(10) -0.0421(2) 0.17481(7) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.663354 -0.065105 0.178907 0.023 Uiso 1 1 calc R U . . .
C16 C 1.01160(9) 0.31642(19) -0.04909(7) 0.0142(2) Uani 1 1 d . . . . .
C17 C 1.08924(9) 0.2859(2) -0.01939(7) 0.0164(2) Uani 1 1 d . . . . .
H17 H 1.098314 0.230597 0.021033 0.02 Uiso 1 1 calc R U . . .
C18 C 1.15339(9) 0.3478(2) -0.05695(8) 0.0181(3) Uani 1 1 d . . . . .
H18 H 1.210327 0.338762 -0.044077 0.022 Uiso 1 1 calc R U . . .
C19 C 1.12467(9) 0.4216(2) -0.11355(8) 0.0184(3) Uani 1 1 d . . . . .
H19 H 1.159102 0.469352 -0.144249 0.022 Uiso 1 1 calc R U . . .
C20 C 0.49093(12) 0.9135(3) 0.23303(8) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.40769(12) 0.9782(3) 0.21481(10) 0.0323(4) Uani 1 1 d . . . . .
H21A H 0.393247 1.077175 0.243108 0.048 Uiso 1 1 calc R U . . .
H21B H 0.368347 0.878085 0.218055 0.048 Uiso 1 1 calc R U . . .
H21C H 0.405707 1.022682 0.171062 0.048 Uiso 1 1 calc R U . . .
N2 N 0.63403(7) 0.29160(17) -0.03379(6) 0.0145(2) Uani 1 1 d . . . . .
N3 N 0.77896(7) 0.20309(17) 0.01793(5) 0.0129(2) Uani 1 1 d . . . . .
N4 N 0.74456(8) 0.03632(17) 0.12189(6) 0.0149(2) Uani 1 1 d . . . . .
N1 N 0.65874(8) -0.07141(18) 0.00727(6) 0.0157(2) Uani 1 1 d . . . . .
N5 N 0.55630(11) 0.8659(3) 0.24806(8) 0.0352(4) Uani 1 1 d . . . . .
O1 O 0.64747(8) -0.20980(17) -0.01575(6) 0.0259(2) Uani 1 1 d . . . . .
F1 F 0.76112(11) 0.8403(2) 0.79167(10) 0.0798(7) Uani 1 1 d . . . . .
F2 F 0.89537(12) 0.9128(2) 0.78304(6) 0.0573(5) Uani 1 1 d . . . . .
F3 F 0.90833(7) 0.97570(15) 0.88654(6) 0.0309(2) Uani 1 1 d . . . . .
F4 F 0.77519(9) 0.9072(2) 0.89698(9) 0.0577(4) Uani 1 1 d . . . . .
F5 F 0.80872(11) 1.11659(18) 0.82523(7) 0.0528(4) Uani 1 1 d . . . . .
F6 F 0.85914(8) 0.70205(15) 0.85354(6) 0.0310(2) Uani 1 1 d . . . . .
P1 P 0.83352(3) 0.90997(6) 0.83876(2) 0.02153(8) Uani 1 1 d . . . . .
Ru1 Ru 0.66848(2) 0.13916(2) 0.04675(2) 0.01305(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53558(2) 0.08903(6) 0.08653(2) 0.02034(7) Uani 1 1 d . . . . .
Cl2 Cl 0.67333(2) 0.41620(5) 0.10226(2) 0.01752(6) Uani 1 1 d . . . . .
S1 S 1.01927(2) 0.41745(6) -0.12226(2) 0.01851(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.3424(19) . ?
C1 C2 1.388(2) . ?
C1 H1 0.95 . ?
C2 C3 1.391(2) . ?
C2 H2 0.95 . ?
C3 C4 1.392(2) . ?
C3 H3 0.95 . ?
C4 C5 1.388(2) . ?
C4 H4 0.95 . ?
C5 N2 1.3719(18) . ?
C5 C6 1.481(2) . ?
C6 N3 1.3464(18) . ?
C6 C7 1.383(2) . ?
C7 C8 1.407(2) . ?
C7 H7 0.95 . ?
C8 C9 1.406(2) . ?
C8 C16 1.463(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.95 . ?
C10 N3 1.3487(18) . ?
C10 C11 1.479(2) . ?
C11 N4 1.3790(19) . ?
C11 C12 1.385(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.95 . ?
C13 C14 1.388(3) . ?
C13 H13 0.95 . ?
C14 C15 1.394(2) . ?
C14 H14 0.95 . ?
C15 N4 1.3397(19) . ?
C15 H15 0.95 . ?
C16 C17 1.392(2) . ?
C16 S1 1.7279(16) . ?
C17 C18 1.423(2) . ?
C17 H17 0.95 . ?
C18 C19 1.370(2) . ?
C18 H18 0.95 . ?
C19 S1 1.7107(16) . ?
C19 H19 0.95 . ?
C20 N5 1.144(3) . ?
C20 C21 1.462(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
N2 Ru1 2.0863(14) . ?
N3 Ru1 1.9869(13) . ?
N4 Ru1 2.0930(13) . ?
N1 O1 1.1380(18) . ?
N1 Ru1 1.7617(14) . ?
F1 P1 1.5788(15) . ?
F2 P1 1.5952(15) . ?
F3 P1 1.6059(12) . ?
F4 P1 1.5996(15) . ?
F5 P1 1.5932(14) . ?
F6 P1 1.6100(12) . ?
Ru1 Cl2 2.3501(7) . ?
Ru1 Cl1 2.3934(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
N2 C1 C2 121.55(14) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.04(14) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.64(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.99(14) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N2 C5 C4 120.81(13) . . ?
N2 C5 C6 115.54(12) . . ?
C4 C5 C6 123.60(13) . . ?
N3 C6 C7 119.29(13) . . ?
N3 C6 C5 113.81(12) . . ?
C7 C6 C5 126.86(13) . . ?
C6 C7 C8 119.61(13) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.14(13) . . ?
C9 C8 C16 120.60(13) . . ?
C7 C8 C16 120.25(13) . . ?
C10 C9 C8 118.98(13) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C10 C9 119.55(13) . . ?
N3 C10 C11 113.40(12) . . ?
C9 C10 C11 127.04(13) . . ?
N4 C11 C12 120.65(13) . . ?
N4 C11 C10 115.37(12) . . ?
C12 C11 C10 123.95(14) . . ?
C11 C12 C13 119.07(15) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.68(15) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.20(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 121.19(15) . . ?
N4 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C8 128.26(13) . . ?
C17 C16 S1 111.09(11) . . ?
C8 C16 S1 120.59(11) . . ?
C16 C17 C18 111.77(14) . . ?
C16 C17 H17 124.1 . . ?
C18 C17 H17 124.1 . . ?
C19 C18 C17 113.13(14) . . ?
C19 C18 H18 123.4 . . ?
C17 C18 H18 123.4 . . ?
C18 C19 S1 111.81(12) . . ?
C18 C19 H19 124.1 . . ?
S1 C19 H19 124.1 . . ?
N5 C20 C21 178.6(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N2 C5 119.95(13) . . ?
C1 N2 Ru1 127.38(10) . . ?
C5 N2 Ru1 112.66(9) . . ?
C6 N3 C10 123.28(12) . . ?
C6 N3 Ru1 117.95(9) . . ?
C10 N3 Ru1 118.77(10) . . ?
C15 N4 C11 120.17(13) . . ?
C15 N4 Ru1 126.84(11) . . ?
C11 N4 Ru1 112.84(9) . . ?
O1 N1 Ru1 174.93(13) . . ?
F1 P1 F5 91.50(9) . . ?
F1 P1 F2 90.97(12) . . ?
F5 P1 F2 91.06(9) . . ?
F1 P1 F4 91.60(12) . . ?
F5 P1 F4 89.72(9) . . ?
F2 P1 F4 177.30(10) . . ?
F1 P1 F3 178.48(8) . . ?
F5 P1 F3 89.94(7) . . ?
F2 P1 F3 88.53(9) . . ?
F4 P1 F3 88.89(9) . . ?
F1 P1 F6 89.29(8) . . ?
F5 P1 F6 179.10(7) . . ?
F2 P1 F6 89.37(7) . . ?
F4 P1 F6 89.82(8) . . ?
F3 P1 F6 89.28(6) . . ?
N1 Ru1 N3 96.83(5) . . ?
N1 Ru1 N2 94.23(6) . . ?
N3 Ru1 N2 79.88(5) . . ?
N1 Ru1 N4 94.23(6) . . ?
N3 Ru1 N4 79.42(5) . . ?
N2 Ru1 N4 158.41(5) . . ?
N1 Ru1 Cl2 176.31(4) . . ?
N3 Ru1 Cl2 86.85(4) . . ?
N2 Ru1 Cl2 86.62(4) . . ?
N4 Ru1 Cl2 86.22(4) . . ?
N1 Ru1 Cl1 88.55(4) . . ?
N3 Ru1 Cl1 174.62(4) . . ?
N2 Ru1 Cl1 99.64(4) . . ?
N4 Ru1 Cl1 100.40(4) . . ?
Cl2 Ru1 Cl1 87.766(17) . . ?
C19 S1 C16 92.20(7) . . ?

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1968714'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H20 Cl N4 O2 Ru, F6 P'
_chemical_formula_sum            'C23 H20 Cl F6 N4 O2 P Ru'
_chemical_formula_weight         665.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.012(2)
_cell_length_b                   11.092(2)
_cell_length_c                   11.139(2)
_cell_angle_alpha                75.537(7)
_cell_angle_beta                 79.228(7)
_cell_angle_gamma                70.732(7)
_cell_volume                     1235.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.71

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7468

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_number            47404
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.9
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             6911
_reflns_number_gt                5841
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6911
_refine_ls_number_parameters     409
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 1.0425(2) 0.4824(2) 0.8375(2) 0.0214(5) Uani 1 1 d . . . . .
H1 H 1.071998 0.41711 0.907999 0.026 Uiso 1 1 calc R U . . .
C2 C 1.0798(3) 0.5943(3) 0.8091(2) 0.0239(5) Uani 1 1 d . . . . .
H2 H 1.13307 0.606611 0.860175 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0387(3) 0.6886(3) 0.7051(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H 1.062459 0.766827 0.684941 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9626(2) 0.6680(2) 0.6305(2) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.936209 0.730268 0.557192 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9258(2) 0.5551(2) 0.6646(2) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.8423(2) 0.5249(2) 0.5936(2) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.7967(2) 0.5972(2) 0.4822(2) 0.0177(4) Uani 1 1 d . . . . .
H7 H 0.821403 0.673124 0.441889 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7137(2) 0.5582(2) 0.4286(2) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.6872(2) 0.4395(2) 0.4868(2) 0.0177(4) Uani 1 1 d . . . . .
H9 H 0.632876 0.409623 0.451792 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7406(2) 0.3669(2) 0.5951(2) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.7314(2) 0.2362(2) 0.6647(2) 0.0183(5) Uani 1 1 d . . . . .
C12 C 0.6748(2) 0.1632(2) 0.6221(2) 0.0225(5) Uani 1 1 d . . . . .
H12 H 0.634538 0.197298 0.547362 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6775(3) 0.0385(3) 0.6903(3) 0.0281(6) Uani 1 1 d . . . . .
H13 H 0.640036 -0.013599 0.661849 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7351(3) -0.0087(3) 0.7995(3) 0.0281(6) Uani 1 1 d . . . . .
H14 H 0.737592 -0.093432 0.846744 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7893(2) 0.0687(2) 0.8396(2) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.827486 0.036946 0.915486 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6587(2) 0.6409(2) 0.3133(2) 0.0170(4) Uani 1 1 d . . . . .
C17 C 0.6566(3) 0.7723(2) 0.2783(2) 0.0234(5) Uani 1 1 d . . . . .
H17 H 0.685772 0.808975 0.331835 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6129(3) 0.8494(3) 0.1672(3) 0.0272(6) Uani 1 1 d . . . . .
H18 H 0.613985 0.937521 0.144212 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5674(3) 0.7979(3) 0.0895(2) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.538619 0.850223 0.012647 0.03 Uiso 1 1 calc R U . . .
C20 C 0.5642(2) 0.6693(3) 0.1246(2) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.530636 0.634786 0.072614 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6098(2) 0.5913(2) 0.2351(2) 0.0211(5) Uani 1 1 d . . . . .
H21 H 0.607883 0.503432 0.257829 0.025 Uiso 1 1 calc R U . . .
C22 C 1.0936(3) 0.0854(2) 0.7273(3) 0.0260(5) Uani 1 1 d . . . . .
H22A H 1.03501 0.040736 0.785904 0.031 Uiso 1 1 calc R U . . .
H22B H 1.170624 0.071241 0.768819 0.031 Uiso 1 1 calc R U . . .
C23 C 1.1345(4) 0.0303(3) 0.6098(3) 0.0413(8) Uani 1 1 d . . . . .
H23A H 1.057491 0.040554 0.571524 0.062 Uiso 1 1 calc R U . . .
H23B H 1.182493 -0.062543 0.630708 0.062 Uiso 1 1 calc R U . . .
H23C H 1.189911 0.077026 0.551024 0.062 Uiso 1 1 calc R U . . .
N2 N 0.96573(19) 0.46314(19) 0.76844(18) 0.0179(4) Uani 1 1 d . . . . .
N3 N 0.81176(19) 0.41332(18) 0.64737(18) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.78885(19) 0.18805(19) 0.77277(19) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.7539(2) 0.3836(2) 0.90840(19) 0.0207(4) Uani 1 1 d . . . . .
O1 O 0.6762(2) 0.4194(2) 0.98630(19) 0.0347(5) Uani 1 1 d . . . . .
O2 O 1.02805(17) 0.22307(16) 0.69447(16) 0.0210(3) Uani 1 1 d . . . . .
P1 P 0.4870(2) 0.7536(2) 0.7261(3) 0.0210(4) Uani 0.807(4) 1 d D U P A 1
F1 F 0.5354(3) 0.6076(2) 0.8029(3) 0.0472(8) Uani 0.807(4) 1 d D U P A 1
F2 F 0.6299(4) 0.7647(4) 0.7110(4) 0.0553(11) Uani 0.807(4) 1 d D U P A 1
F3 F 0.4351(3) 0.8998(2) 0.6515(3) 0.0484(8) Uani 0.807(4) 1 d D U P A 1
F4 F 0.3440(3) 0.7383(3) 0.7395(3) 0.0330(7) Uani 0.807(4) 1 d D U P A 1
F5 F 0.5179(3) 0.6997(3) 0.6004(3) 0.0526(8) Uani 0.807(4) 1 d D U P A 1
F6 F 0.4487(4) 0.8045(4) 0.8529(3) 0.0715(10) Uani 0.807(4) 1 d D U P A 1
P1' P 0.5070(12) 0.7480(12) 0.7215(12) 0.031(2) Uani 0.193(4) 1 d D U P A 2
F1' F 0.5747(10) 0.5973(8) 0.7209(13) 0.042(2) Uani 0.193(4) 1 d D U P A 2
F2' F 0.5533(12) 0.7797(12) 0.5772(8) 0.055(3) Uani 0.193(4) 1 d D U P A 2
F3' F 0.4432(13) 0.8977(10) 0.7225(15) 0.052(3) Uani 0.193(4) 1 d D U P A 2
F4' F 0.4594(11) 0.7103(15) 0.8636(8) 0.058(3) Uani 0.193(4) 1 d D U P A 2
F5' F 0.3732(13) 0.7409(14) 0.6892(13) 0.040(3) Uani 0.193(4) 1 d D U P A 2
F6' F 0.6344(18) 0.759(2) 0.7577(18) 0.063(4) Uani 0.193(4) 1 d D U P A 2
Ru1 Ru 0.88394(2) 0.30987(2) 0.80458(2) 0.01665(6) Uani 1 1 d . . . . .
Cl1 Cl 0.99026(6) 0.18329(6) 0.98580(5) 0.02267(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.340(3) . ?
C1 C2 1.380(4) . ?
C1 H1 0.95 . ?
C2 C3 1.385(4) . ?
C2 H2 0.95 . ?
C3 C4 1.389(3) . ?
C3 H3 0.95 . ?
C4 C5 1.383(3) . ?
C4 H4 0.95 . ?
C5 N2 1.370(3) . ?
C5 C6 1.481(3) . ?
C6 N3 1.354(3) . ?
C6 C7 1.380(3) . ?
C7 C8 1.404(3) . ?
C7 H7 0.95 . ?
C8 C9 1.413(3) . ?
C8 C16 1.481(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.95 . ?
C10 N3 1.344(3) . ?
C10 C11 1.489(3) . ?
C11 N4 1.369(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.95 . ?
C13 C14 1.381(4) . ?
C13 H13 0.95 . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 N4 1.346(3) . ?
C15 H15 0.95 . ?
C16 C21 1.401(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.95 . ?
C18 C19 1.387(4) . ?
C18 H18 0.95 . ?
C19 C20 1.392(4) . ?
C19 H19 0.95 . ?
C20 C21 1.389(3) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 O2 1.442(3) . ?
C22 C23 1.513(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
N2 Ru1 2.097(2) . ?
N3 Ru1 1.9824(19) . ?
N4 Ru1 2.088(2) . ?
N1 O1 1.146(3) . ?
N1 Ru1 1.771(2) . ?
O2 Ru1 1.9504(18) . ?
P1 F6 1.585(4) . ?
P1 F3 1.593(3) . ?
P1 F2 1.593(4) . ?
P1 F5 1.594(4) . ?
P1 F1 1.596(3) . ?
P1 F4 1.614(3) . ?
P1' F4' 1.568(13) . ?
P1' F3' 1.576(13) . ?
P1' F6' 1.577(14) . ?
P1' F2' 1.581(13) . ?
P1' F1' 1.591(13) . ?
P1' F5' 1.611(13) . ?
Ru1 Cl1 2.4083(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
N2 C1 C2 121.8(2) . . ?
N2 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N2 C5 C4 121.1(2) . . ?
N2 C5 C6 115.6(2) . . ?
C4 C5 C6 123.3(2) . . ?
N3 C6 C7 119.7(2) . . ?
N3 C6 C5 113.65(19) . . ?
C7 C6 C5 126.7(2) . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C16 119.5(2) . . ?
C9 C8 C16 122.4(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N3 C10 C9 119.6(2) . . ?
N3 C10 C11 112.8(2) . . ?
C9 C10 C11 127.7(2) . . ?
N4 C11 C12 120.8(2) . . ?
N4 C11 C10 115.9(2) . . ?
C12 C11 C10 123.3(2) . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N4 C15 C14 121.2(2) . . ?
N4 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C21 C16 C17 118.0(2) . . ?
C21 C16 C8 121.7(2) . . ?
C17 C16 C8 120.2(2) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
O2 C22 C23 108.9(2) . . ?
O2 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O2 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 N2 C5 119.4(2) . . ?
C1 N2 Ru1 127.82(16) . . ?
C5 N2 Ru1 112.64(15) . . ?
C10 N3 C6 122.7(2) . . ?
C10 N3 Ru1 119.00(15) . . ?
C6 N3 Ru1 118.25(15) . . ?
C15 N4 C11 120.0(2) . . ?
C15 N4 Ru1 127.10(17) . . ?
C11 N4 Ru1 112.63(15) . . ?
O1 N1 Ru1 171.97(19) . . ?
C22 O2 Ru1 121.30(15) . . ?
F6 P1 F3 89.5(2) . . ?
F6 P1 F2 92.4(3) . . ?
F3 P1 F2 91.3(2) . . ?
F6 P1 F5 176.6(3) . . ?
F3 P1 F5 91.2(2) . . ?
F2 P1 F5 90.9(2) . . ?
F6 P1 F1 89.6(2) . . ?
F3 P1 F1 178.5(3) . . ?
F2 P1 F1 89.9(2) . . ?
F5 P1 F1 89.6(2) . . ?
F6 P1 F4 89.0(2) . . ?
F3 P1 F4 89.70(19) . . ?
F2 P1 F4 178.2(3) . . ?
F5 P1 F4 87.63(19) . . ?
F1 P1 F4 89.11(19) . . ?
F4' P1' F3' 91.2(10) . . ?
F4' P1' F6' 89.6(11) . . ?
F3' P1' F6' 88.3(12) . . ?
F4' P1' F2' 177.0(12) . . ?
F3' P1' F2' 91.1(9) . . ?
F6' P1' F2' 92.4(10) . . ?
F4' P1' F1' 89.0(9) . . ?
F3' P1' F1' 178.6(11) . . ?
F6' P1' F1' 90.3(11) . . ?
F2' P1' F1' 88.8(8) . . ?
F4' P1' F5' 88.6(9) . . ?
F3' P1' F5' 89.9(9) . . ?
F6' P1' F5' 177.4(13) . . ?
F2' P1' F5' 89.5(9) . . ?
F1' P1' F5' 91.5(9) . . ?
N1 Ru1 O2 178.04(8) . . ?
N1 Ru1 N3 97.12(9) . . ?
O2 Ru1 N3 84.54(8) . . ?
N1 Ru1 N4 93.94(9) . . ?
O2 Ru1 N4 85.31(8) . . ?
N3 Ru1 N4 79.63(8) . . ?
N1 Ru1 N2 93.30(9) . . ?
O2 Ru1 N2 88.03(8) . . ?
N3 Ru1 N2 79.73(8) . . ?
N4 Ru1 N2 158.81(8) . . ?
N1 Ru1 Cl1 87.19(7) . . ?
O2 Ru1 Cl1 91.20(5) . . ?
N3 Ru1 Cl1 174.96(6) . . ?
N4 Ru1 Cl1 102.76(6) . . ?
N2 Ru1 Cl1 97.46(6) . . ?

####################################################################### 
# 
# 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_trans-3b
_database_code_depnum_ccdc_archive 'CCDC 1968711'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.3561(5)
_cell_length_b                   14.1266(5)
_cell_length_c                   14.3152(5)
_cell_angle_alpha                104.9716(16)
_cell_angle_beta                 96.3207(16)
_cell_angle_gamma                97.3251(17)
_cell_volume                     2558.96(16)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C21 H16 Cl2 F6 N5 O1.25 P1 Ru1 S1'
_chemical_formula_moiety         
'C19 H13 Cl2 N4 O Ru S,F6 P, C2 H3 N, 0.25(H2 O)'
_chemical_compound_source        .
_chemical_formula_weight         707.39


_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.29
_cell_measurement_temperature    113

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.037

# Sheldrick geometric approximatio 0.88 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      113
_diffrn_reflns_number            61829
_reflns_number_total             12669
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12669 
# Theoretical number of reflections is about 25478 


_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         28.314
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        27.748
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.25
_refine_diff_density_max         1.16


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11323
_oxford_refine_ls_R_factor_ref   0.0335
_refine_ls_wR_factor_ref         0.0410
_refine_ls_goodness_of_fit_ref   1.0407
_refine_ls_shift/su_max          0.0019264
_refine_ls_shift/su_mean         0.0000497


# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all        12668
_refine_ls_R_factor_all          0.0397
_refine_ls_wR_factor_all         0.0622

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11632
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_gt          0.0469


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 0.202 0.267 0.861E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.774263(15) 0.926793(15) 0.145707(15) 0.0119 1.0000 Uani . . . . . .
Ru2 Ru 0.677474(15) 0.779939(14) 0.575194(15) 0.0114 1.0000 Uani . . . . . .
P1 P 0.36455(7) 0.71270(7) 0.09137(8) 0.0329 1.0000 Uani . . . . . .
P2 P 0.71024(6) 0.40840(6) 0.36741(6) 0.0234 1.0000 Uani . . . . . .
Cl2 Cl 0.80584(5) 0.98953(5) 0.31852(5) 0.0168 1.0000 Uani . . . . . .
Cl1 Cl 0.74876(5) 0.87964(5) -0.02477(5) 0.0197 1.0000 Uani . . . . . .
Cl21 Cl 0.66831(5) 0.77067(5) 0.40695(5) 0.0196 1.0000 Uani . . . . . .
Cl22 Cl 0.70198(5) 0.80883(5) 0.74565(5) 0.0201 1.0000 Uani . . . . . .
S1 S 1.13233(8) 1.35810(8) 0.13872(11) 0.0304 0.7000 Uani . . . . . .
S21 S 1.07434(8) 1.20241(8) 0.63769(7) 0.0131 0.6000 Uani . . . . . .
C1 C 0.5564(2) 0.9754(2) 0.1366(2) 0.0181 1.0000 Uani . . . . . .
C3 C 0.5139(2) 1.1338(2) 0.1338(2) 0.0226 1.0000 Uani . . . . . .
C4 C 0.6165(2) 1.1681(2) 0.1373(2) 0.0204 1.0000 Uani . . . . . .
C5 C 0.6863(2) 1.1042(2) 0.14085(19) 0.0157 1.0000 Uani . . . . . .
C6 C 0.7969(2) 1.1323(2) 0.14174(19) 0.0155 1.0000 Uani . . . . . .
C7 C 0.8469(2) 1.2237(2) 0.1403(2) 0.0174 1.0000 Uani . . . . . .
C8 C 0.9527(2) 1.23754(19) 0.13871(19) 0.0167 1.0000 Uani . . . . . .
C9 C 1.0052(2) 1.15721(19) 0.13935(19) 0.0158 1.0000 Uani . . . . . .
C10 C 0.95138(19) 1.06750(19) 0.14084(19) 0.0140 1.0000 Uani . . . . . .
C11 C 0.99260(19) 0.97519(19) 0.13885(19) 0.0142 1.0000 Uani . . . . . .
C12 C 1.0946(2) 0.9668(2) 0.1335(2) 0.0182 1.0000 Uani . . . . . .
C13 C 1.1251(2) 0.8751(2) 0.1264(2) 0.0216 1.0000 Uani . . . . . .
C14 C 1.0530(2) 0.7946(2) 0.1243(2) 0.0209 1.0000 Uani . . . . . .
C15 C 0.9527(2) 0.8072(2) 0.1312(2) 0.0175 1.0000 Uani . . . . . .
C16 C 1.0049(2) 1.3328(2) 0.1347(2) 0.0216 1.0000 Uani . . . . . .
C18 C 1.0350(4) 1.4944(3) 0.1203(3) 0.0459 1.0000 Uani . . . . . .
C19 C 1.1297(3) 1.4730(3) 0.1294(3) 0.0483 1.0000 Uani . . . . . .
C21 C 0.4695(2) 0.8456(2) 0.5903(2) 0.0161 1.0000 Uani . . . . . .
C22 C 0.4035(2) 0.9146(2) 0.6068(2) 0.0181 1.0000 Uani . . . . . .
C23 C 0.4417(2) 1.0144(2) 0.6246(2) 0.0187 1.0000 Uani . . . . . .
C24 C 0.5451(2) 1.04365(19) 0.6251(2) 0.0160 1.0000 Uani . . . . . .
C25 C 0.60762(19) 0.97188(19) 0.60772(19) 0.0133 1.0000 Uani . . . . . .
C26 C 0.71866(19) 0.99377(19) 0.60796(19) 0.0136 1.0000 Uani . . . . . .
C27 C 0.7758(2) 1.08555(19) 0.61791(19) 0.0150 1.0000 Uani . . . . . .
C28 C 0.8822(2) 1.09314(19) 0.61824(19) 0.0152 1.0000 Uani . . . . . .
C29 C 0.9267(2) 1.0064(2) 0.60875(19) 0.0152 1.0000 Uani . . . . . .
C30 C 0.86557(19) 0.91692(19) 0.59942(18) 0.0134 1.0000 Uani . . . . . .
C31 C 0.89869(19) 0.81958(19) 0.59303(18) 0.0136 1.0000 Uani . . . . . .
C32 C 1.0002(2) 0.8065(2) 0.6026(2) 0.0181 1.0000 Uani . . . . . .
C33 C 1.0239(2) 0.7131(2) 0.5992(2) 0.0226 1.0000 Uani . . . . . .
C34 C 0.9457(2) 0.6353(2) 0.5859(2) 0.0225 1.0000 Uani . . . . . .
C35 C 0.8450(2) 0.6512(2) 0.5757(2) 0.0189 1.0000 Uani . . . . . .
C36 C 0.9448(2) 1.1888(2) 0.6301(2) 0.0192 1.0000 Uani . . . . . .
C38 C 1.0006(3) 1.3605(3) 0.6527(3) 0.0397 1.0000 Uani . . . . . .
C39 C 1.0873(3) 1.3213(3) 0.6509(2) 0.0321 1.0000 Uani . . . . . .
C41 C 0.7214(3) 0.5602(3) 0.1187(3) 0.0439 1.0000 Uani . . . . . .
C42 C 0.6216(4) 0.5220(4) 0.1378(4) 0.0558 1.0000 Uani . . . . . .
C43 C 0.5988(8) 0.6169(7) -0.1469(8) 0.0550 0.5000 Uani . . . . . .
C44 C 0.6221(7) 0.5572(6) -0.2392(8) 0.0496 0.5000 Uani . . . . . .
C46 C 0.5807(9) 0.4416(8) -0.3054(6) 0.0529 0.5000 Uani . . . . . .
C47 C 0.6184(5) 0.3512(5) -0.3479(5) 0.0265 0.5000 Uani . . . . . .
N1 N 0.70426(18) 0.81591(19) 0.15776(18) 0.0206 1.0000 Uani . . . . . .
N2 N 0.65620(17) 1.00858(17) 0.14141(16) 0.0151 1.0000 Uani . . . . . .
N3 N 0.84977(16) 1.05703(16) 0.14182(16) 0.0139 1.0000 Uani . . . . . .
N4 N 0.92259(16) 0.89596(16) 0.13964(16) 0.0138 1.0000 Uani . . . . . .
N21 N 0.59975(19) 0.66354(18) 0.5479(2) 0.0231 1.0000 Uani . . . . . .
N22 N 0.56932(16) 0.87327(16) 0.59051(16) 0.0134 1.0000 Uani . . . . . .
N23 N 0.76431(16) 0.91282(16) 0.59826(16) 0.0130 1.0000 Uani . . . . . .
N24 N 0.82206(17) 0.74169(16) 0.57915(16) 0.0141 1.0000 Uani . . . . . .
N40 N 0.7996(3) 0.5926(3) 0.1047(3) 0.0522 1.0000 Uani . . . . . .
N45 N 0.6428(8) 0.5103(7) -0.3091(7) 0.0689 0.5000 Uani . . . . . .
N48 N 0.6449(3) 0.2824(2) -0.3814(2) 0.0455 0.5000 Uani . . . . . .
O48 O 0.6449(3) 0.2824(2) -0.3814(2) 0.0455 0.5000 Uani . . . . . .
O1 O 0.65711(19) 0.75167(19) 0.1738(2) 0.0372 1.0000 Uani . . . . . .
O21 O 0.5483(2) 0.58938(19) 0.5250(3) 0.0611 1.0000 Uani . . . . . .
F1 F 0.35112(18) 0.82264(17) 0.0867(2) 0.0571 1.0000 Uani . . . . . .
F2 F 0.44075(18) 0.7570(2) 0.19147(19) 0.0526 1.0000 Uani . . . . . .
F3 F 0.46014(17) 0.71967(17) 0.03324(18) 0.0417 1.0000 Uani . . . . . .
F4 F 0.3771(2) 0.60258(17) 0.0932(2) 0.0490 1.0000 Uani . . . . . .
F5 F 0.2898(2) 0.6698(2) -0.0099(2) 0.0625 1.0000 Uani . . . . . .
F6 F 0.26945(18) 0.7072(2) 0.1496(2) 0.0572 1.0000 Uani . . . . . .
F7 F 0.69372(17) 0.52072(14) 0.37826(16) 0.0358 1.0000 Uani . . . . . .
F8 F 0.6805(2) 0.4178(2) 0.47383(19) 0.0588 1.0000 Uani . . . . . .
F9 F 0.82708(17) 0.44702(16) 0.4135(2) 0.0585 1.0000 Uani . . . . . .
F10 F 0.72730(15) 0.29562(14) 0.35584(18) 0.0385 1.0000 Uani . . . . . .
F11 F 0.7388(2) 0.40050(18) 0.2610(2) 0.0570 1.0000 Uani . . . . . .
F12 F 0.59342(16) 0.36963(17) 0.3216(2) 0.0484 1.0000 Uani . . . . . .
S22 S 0.89700(14) 1.29536(13) 0.64246(14) 0.0238 0.4000 Uani . . . . . .
S2 S 0.9522(2) 1.41341(18) 0.1103(3) 0.0359 0.3000 Uani . . . . . .
C2 C 0.4834(2) 1.0365(2) 0.1328(2) 0.0213 1.0000 Uani . . . . . .
C170 C 1.13538(8) 1.37542(8) 0.18058(11) 0.0304 0.3000 Uani . . . . . .
C17 C 0.9646(2) 1.42829(18) 0.1500(3) 0.0359 0.7000 Uani . . . . . .
C137 C 1.04483(8) 1.22817(8) 0.64159(7) 0.0131 0.4000 Uani . . . . . .
C37 C 0.92691(14) 1.26964(13) 0.64049(14) 0.0238 0.6000 Uani . . . . . .
H11 H 0.5365 0.9082 0.1354 0.0230 1.0000 Uiso R . . . . .
H31 H 0.4659 1.1770 0.1315 0.0274 1.0000 Uiso R . . . . .
H41 H 0.6374 1.2326 0.1369 0.0249 1.0000 Uiso R . . . . .
H71 H 0.8113 1.2770 0.1402 0.0212 1.0000 Uiso R . . . . .
H91 H 1.0750 1.1644 0.1389 0.0190 1.0000 Uiso R . . . . .
H121 H 1.1432 1.0229 0.1346 0.0223 1.0000 Uiso R . . . . .
H131 H 1.1938 0.8671 0.1223 0.0263 1.0000 Uiso R . . . . .
H141 H 1.0710 0.7330 0.1182 0.0254 1.0000 Uiso R . . . . .
H151 H 0.9048 0.7525 0.1293 0.0209 1.0000 Uiso R . . . . .
H211 H 0.4434 0.7780 0.5802 0.0198 1.0000 Uiso R . . . . .
H221 H 0.3347 0.8926 0.6067 0.0223 1.0000 Uiso R . . . . .
H231 H 0.3993 1.0615 0.6360 0.0232 1.0000 Uiso R . . . . .
H241 H 0.5720 1.1103 0.6384 0.0198 1.0000 Uiso R . . . . .
H271 H 0.7446 1.1417 0.6247 0.0179 1.0000 Uiso R . . . . .
H291 H 0.9976 1.0103 0.6101 0.0190 1.0000 Uiso R . . . . .
H321 H 1.0518 0.8600 0.6118 0.0220 1.0000 Uiso R . . . . .
H331 H 1.0911 0.7038 0.6065 0.0268 1.0000 Uiso R . . . . .
H341 H 0.9593 0.5728 0.5829 0.0273 1.0000 Uiso R . . . . .
H351 H 0.7916 0.5974 0.5667 0.0225 1.0000 Uiso R . . . . .
H422 H 0.6087 0.4502 0.1124 0.0873 1.0000 Uiso R . . . . .
H421 H 0.6207 0.5416 0.2088 0.0872 1.0000 Uiso R . . . . .
H423 H 0.5710 0.5517 0.1052 0.0874 1.0000 Uiso R . . . . .
H432 H 0.6384 0.6824 -0.1304 0.0841 0.5000 Uiso R . . . . .
H433 H 0.6156 0.5872 -0.0946 0.0840 0.5000 Uiso R . . . . .
H431 H 0.5277 0.6223 -0.1526 0.0841 0.5000 Uiso R . . . . .
H461 H 0.6248 0.4779 -0.2483 0.0760 0.5000 Uiso R . . . . .
H463 H 0.5867 0.4790 -0.3521 0.0841 0.5000 Uiso R . . . . .
H462 H 0.5115 0.4269 -0.2952 0.0781 0.5000 Uiso R . . . . .
H21 H 0.4146 1.0101 0.1290 0.0264 1.0000 Uiso R . . . . .
H1371 H 1.0903 1.1831 0.6411 0.0152 0.4000 Uiso . . . . . .
H381 H 0.9900 1.4271 0.6599 0.0482 0.6000 Uiso R . . . . .
H382 H 1.0037 1.4297 0.6607 0.0482 0.4000 Uiso R . . . . .
H391 H 1.1563 1.3504 0.6550 0.0385 0.4000 Uiso R . . . . .
H392 H 1.1522 1.3606 0.6570 0.0385 0.6000 Uiso R . . . . .
H371 H 0.8568 1.2773 0.6412 0.0284 0.6000 Uiso . . . . . .
H171 H 0.9035 1.4424 0.1754 0.0436 0.7000 Uiso . . . . . .
H201 H 1.1867 1.3538 0.2177 0.0367 0.3000 Uiso . . . . . .
H191 H 1.1866 1.5070 0.1103 0.0570 0.3000 Uiso R . . . . .
H192 H 1.1892 1.5183 0.1305 0.0570 0.7000 Uiso R . . . . .
H181 H 1.0168 1.5476 0.0964 0.0547 0.7000 Uiso R . . . . .
H182 H 1.0224 1.5590 0.1200 0.0547 0.3000 Uiso R . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Cl2 . 2.3718(7) yes
Ru1 . Cl1 . 2.3312(7) yes
Ru1 . N1 . 1.777(2) yes
Ru1 . N2 . 2.075(2) yes
Ru1 . N3 . 1.999(2) yes
Ru1 . N4 . 2.088(2) yes
Ru2 . Cl21 . 2.3666(7) yes
Ru2 . Cl22 . 2.3459(7) yes
Ru2 . N21 . 1.754(2) yes
Ru2 . N22 . 2.069(2) yes
Ru2 . N23 . 2.005(2) yes
Ru2 . N24 . 2.069(2) yes
P1 . F1 . 1.603(2) yes
P1 . F2 . 1.592(3) yes
P1 . F3 . 1.605(2) yes
P1 . F4 . 1.592(2) yes
P1 . F5 . 1.593(3) yes
P1 . F6 . 1.599(3) yes
P2 . F7 . 1.600(2) yes
P2 . F8 . 1.593(3) yes
P2 . F9 . 1.593(2) yes
P2 . F10 . 1.607(2) yes
P2 . F11 . 1.591(3) yes
P2 . F12 . 1.592(2) yes
S1 . C16 . 1.685(3) yes
S1 . C19 . 1.667(4) yes
S21 . C36 . 1.705(3) yes
S21 . C39 . 1.625(4) yes
C1 . N2 . 1.344(3) yes
C1 . C2 . 1.388(4) yes
C1 . H11 . 0.947 no
C3 . C4 . 1.385(4) yes
C3 . C2 . 1.378(4) yes
C3 . H31 . 0.944 no
C4 . C5 . 1.382(4) yes
C4 . H41 . 0.920 no
C5 . C6 . 1.477(4) yes
C5 . N2 . 1.362(3) yes
C6 . C7 . 1.383(4) yes
C6 . N3 . 1.349(3) yes
C7 . C8 . 1.405(4) yes
C7 . H71 . 0.941 no
C8 . C9 . 1.410(4) yes
C8 . C16 . 1.453(4) yes
C9 . C10 . 1.382(4) yes
C9 . H91 . 0.925 no
C10 . C11 . 1.474(4) yes
C10 . N3 . 1.348(3) yes
C11 . C12 . 1.391(4) yes
C11 . N4 . 1.367(3) yes
C12 . C13 . 1.389(4) yes
C12 . H121 . 0.954 no
C13 . C14 . 1.385(4) yes
C13 . H131 . 0.945 no
C14 . C15 . 1.385(4) yes
C14 . H141 . 0.918 no
C15 . N4 . 1.345(3) yes
C15 . H151 . 0.931 no
C16 . S2 . 1.507(4) yes
C16 . C170 . 1.762(3) yes
C16 . C17 . 1.488(4) yes
C18 . C19 . 1.338(6) yes
C18 . S2 . 1.452(5) yes
C18 . C17 . 1.416(5) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . C170 . 1.726(4) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C21 . C22 . 1.389(4) yes
C21 . N22 . 1.340(3) yes
C21 . H211 . 0.942 no
C22 . C23 . 1.384(4) yes
C22 . H221 . 0.931 no
C23 . C24 . 1.389(4) yes
C23 . H231 . 0.923 no
C24 . C25 . 1.385(3) yes
C24 . H241 . 0.926 no
C25 . C26 . 1.475(3) yes
C25 . N22 . 1.370(3) yes
C26 . C27 . 1.383(3) yes
C26 . N23 . 1.347(3) yes
C27 . C28 . 1.410(4) yes
C27 . H271 . 0.930 no
C28 . C29 . 1.411(4) yes
C28 . C36 . 1.454(4) yes
C29 . C30 . 1.382(4) yes
C29 . H291 . 0.938 no
C30 . C31 . 1.481(3) yes
C30 . N23 . 1.344(3) yes
C31 . C32 . 1.389(3) yes
C31 . N24 . 1.361(3) yes
C32 . C33 . 1.385(4) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.375(4) yes
C33 . H331 . 0.923 no
C34 . C35 . 1.390(4) yes
C34 . H341 . 0.915 no
C35 . N24 . 1.342(3) yes
C35 . H351 . 0.946 no
C36 . S22 . 1.685(4) yes
C36 . C137 . 1.355(3) yes
C36 . C37 . 1.172(3) yes
C38 . C39 . 1.346(6) yes
C38 . S22 . 1.530(4) yes
C38 . C37 . 1.473(4) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C137 . 1.331(3) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C41 . C42 . 1.455(6) yes
C41 . N40 . 1.146(6) yes
C42 . H422 . 0.970 no
C42 . H421 . 0.984 no
C42 . H423 . 0.977 no
C43 . C44 . 1.462(14) yes
C43 . H432 . 0.963 no
C43 . H433 . 0.967 no
C43 . H431 . 0.958 no
C44 . N45 . 1.133(13) yes
C46 . C47 . 1.444(10) yes
C46 . H461 . 0.937 no
C46 . H463 . 0.958 no
C46 . H462 . 0.957 no
C47 . N48 . 1.088(7) yes
C47 . O48 . 1.088(7) yes
N1 . O1 . 1.126(3) yes
N21 . O21 . 1.125(3) yes
C2 . H21 . 0.936 no
C170 . H201 . 0.950 no
C17 . H171 . 0.952 no
C137 . H1371 . 0.933 no
C37 . H371 . 0.958 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Ru1 . Cl1 . 174.80(3) yes
Cl2 . Ru1 . N1 . 89.42(8) yes
Cl1 . Ru1 . N1 . 95.67(8) yes
Cl2 . Ru1 . N2 . 89.64(6) yes
Cl1 . Ru1 . N2 . 88.51(6) yes
N1 . Ru1 . N2 . 98.99(10) yes
Cl2 . Ru1 . N3 . 86.73(7) yes
Cl1 . Ru1 . N3 . 88.14(7) yes
N1 . Ru1 . N3 . 175.59(10) yes
N2 . Ru1 . N3 . 78.84(9) yes
Cl2 . Ru1 . N4 . 92.35(6) yes
Cl1 . Ru1 . N4 . 87.46(6) yes
N1 . Ru1 . N4 . 104.09(10) yes
N2 . Ru1 . N4 . 156.85(9) yes
N3 . Ru1 . N4 . 78.26(9) yes
Cl21 . Ru2 . Cl22 . 172.35(3) yes
Cl21 . Ru2 . N21 . 91.07(9) yes
Cl22 . Ru2 . N21 . 96.55(9) yes
Cl21 . Ru2 . N22 . 90.93(6) yes
Cl22 . Ru2 . N22 . 88.27(6) yes
N21 . Ru2 . N22 . 101.01(10) yes
Cl21 . Ru2 . N23 . 85.69(7) yes
Cl22 . Ru2 . N23 . 86.69(7) yes
N21 . Ru2 . N23 . 176.71(11) yes
N22 . Ru2 . N23 . 78.48(9) yes
Cl21 . Ru2 . N24 . 91.17(6) yes
Cl22 . Ru2 . N24 . 86.63(6) yes
N21 . Ru2 . N24 . 101.86(10) yes
N22 . Ru2 . N24 . 156.99(9) yes
N23 . Ru2 . N24 . 78.84(9) yes
F1 . P1 . F2 . 90.51(16) yes
F1 . P1 . F3 . 88.72(13) yes
F2 . P1 . F3 . 89.02(13) yes
F1 . P1 . F4 . 178.63(17) yes
F2 . P1 . F4 . 90.75(15) yes
F3 . P1 . F4 . 90.77(14) yes
F1 . P1 . F5 . 88.79(16) yes
F2 . P1 . F5 . 178.78(16) yes
F3 . P1 . F5 . 89.96(16) yes
F4 . P1 . F5 . 89.93(14) yes
F1 . P1 . F6 . 90.60(13) yes
F2 . P1 . F6 . 90.76(16) yes
F3 . P1 . F6 . 179.29(14) yes
F4 . P1 . F6 . 89.92(14) yes
F5 . P1 . F6 . 90.26(17) yes
F7 . P2 . F8 . 89.24(13) yes
F7 . P2 . F9 . 89.54(12) yes
F8 . P2 . F9 . 90.26(17) yes
F7 . P2 . F10 . 179.56(13) yes
F8 . P2 . F10 . 91.18(14) yes
F9 . P2 . F10 . 90.34(12) yes
F7 . P2 . F11 . 89.84(13) yes
F8 . P2 . F11 . 178.98(15) yes
F9 . P2 . F11 . 90.17(17) yes
F10 . P2 . F11 . 89.74(13) yes
F7 . P2 . F12 . 90.56(12) yes
F8 . P2 . F12 . 89.57(16) yes
F9 . P2 . F12 . 179.80(17) yes
F10 . P2 . F12 . 89.57(12) yes
F11 . P2 . F12 . 90.01(16) yes
C16 . S1 . C19 . 93.59(19) yes
C36 . S21 . C39 . 93.59(17) yes
N2 . C1 . C2 . 121.7(3) yes
N2 . C1 . H11 . 118.1 no
C2 . C1 . H11 . 120.3 no
C4 . C3 . C2 . 119.4(3) yes
C4 . C3 . H31 . 119.6 no
C2 . C3 . H31 . 121.0 no
C3 . C4 . C5 . 119.2(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.9 no
C4 . C5 . C6 . 123.6(2) yes
C4 . C5 . N2 . 121.4(2) yes
C6 . C5 . N2 . 115.0(2) yes
C5 . C6 . C7 . 126.7(2) yes
C5 . C6 . N3 . 113.3(2) yes
C7 . C6 . N3 . 119.9(2) yes
C6 . C7 . C8 . 119.7(2) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 119.2 no
C7 . C8 . C9 . 118.6(2) yes
C7 . C8 . C16 . 119.7(3) yes
C9 . C8 . C16 . 121.6(3) yes
C8 . C9 . C10 . 119.2(2) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 126.8(2) yes
C9 . C10 . N3 . 120.3(2) yes
C11 . C10 . N3 . 112.8(2) yes
C10 . C11 . C12 . 123.3(2) yes
C10 . C11 . N4 . 115.2(2) yes
C12 . C11 . N4 . 121.5(2) yes
C11 . C12 . C13 . 119.0(3) yes
C11 . C12 . H121 . 120.9 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 119.0(3) yes
C12 . C13 . H131 . 120.8 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . N4 . 121.8(3) yes
C14 . C15 . H151 . 118.9 no
N4 . C15 . H151 . 119.3 no
C8 . C16 . S1 . 123.0(2) yes
C8 . C16 . S2 . 124.6(3) yes
S1 . C16 . S2 . 111.76(19) yes
C8 . C16 . C170 . 122.5(2) yes
S2 . C16 . C170 . 111.92(19) yes
C8 . C16 . C17 . 127.7(3) yes
S1 . C16 . C17 . 107.86(19) yes
C170 . C16 . C17 . 101.18(19) yes
C19 . C18 . S2 . 116.5(3) yes
C19 . C18 . C17 . 112.3(3) yes
C19 . C18 . H181 . 123.9 no
S2 . C18 . H181 . 115.4 no
C17 . C18 . H181 . 123.7 no
C19 . C18 . H182 . 121.8 no
S2 . C18 . H182 . 121.6 no
C17 . C18 . H182 . 121.4 no
C18 . C19 . S1 . 112.7(3) yes
C18 . C19 . C170 . 111.1(3) yes
C18 . C19 . H191 . 124.7 no
S1 . C19 . H191 . 119.3 no
C170 . C19 . H191 . 124.2 no
C18 . C19 . H192 . 123.9 no
S1 . C19 . H192 . 123.5 no
C170 . C19 . H192 . 121.4 no
C22 . C21 . N22 . 121.6(2) yes
C22 . C21 . H211 . 118.9 no
N22 . C21 . H211 . 119.5 no
C21 . C22 . C23 . 119.3(2) yes
C21 . C22 . H221 . 119.1 no
C23 . C22 . H221 . 121.6 no
C22 . C23 . C24 . 119.5(2) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.0(2) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 124.0(2) yes
C24 . C25 . N22 . 121.2(2) yes
C26 . C25 . N22 . 114.7(2) yes
C25 . C26 . C27 . 126.8(2) yes
C25 . C26 . N23 . 113.0(2) yes
C27 . C26 . N23 . 120.2(2) yes
C26 . C27 . C28 . 119.2(2) yes
C26 . C27 . H271 . 120.5 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 118.6(2) yes
C27 . C28 . C36 . 120.6(2) yes
C29 . C28 . C36 . 120.8(2) yes
C28 . C29 . C30 . 119.5(2) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 120.7 no
C29 . C30 . C31 . 127.2(2) yes
C29 . C30 . N23 . 120.0(2) yes
C31 . C30 . N23 . 112.8(2) yes
C30 . C31 . C32 . 123.7(2) yes
C30 . C31 . N24 . 115.4(2) yes
C32 . C31 . N24 . 120.9(2) yes
C31 . C32 . C33 . 119.5(3) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 118.9(3) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.9 no
C33 . C34 . C35 . 119.9(3) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . N24 . 121.2(3) yes
C34 . C35 . H351 . 119.5 no
N24 . C35 . H351 . 119.3 no
C28 . C36 . S21 . 122.1(2) yes
C28 . C36 . S22 . 123.4(2) yes
S21 . C36 . S22 . 114.45(17) yes
C28 . C36 . C137 . 138.9(3) yes
S22 . C36 . C137 . 97.56(17) yes
C28 . C36 . C37 . 133.7(3) yes
S21 . C36 . C37 . 104.1(2) yes
C137 . C36 . C37 . 87.25(19) yes
C39 . C38 . S22 . 121.1(3) yes
C39 . C38 . C37 . 99.2(3) yes
C39 . C38 . H381 . 130.3 no
S22 . C38 . H381 . 108.6 no
C37 . C38 . H381 . 130.4 no
C39 . C38 . H382 . 119.5 no
S22 . C38 . H382 . 119.4 no
C37 . C38 . H382 . 141.3 no
C38 . C39 . S21 . 115.9(3) yes
C38 . C39 . C137 . 97.0(3) yes
C38 . C39 . H391 . 131.7 no
S21 . C39 . H391 . 112.4 no
C137 . C39 . H391 . 131.4 no
C38 . C39 . H392 . 122.2 no
S21 . C39 . H392 . 121.9 no
C137 . C39 . H392 . 140.8 no
C42 . C41 . N40 . 178.3(5) yes
C41 . C42 . H422 . 109.3 no
C41 . C42 . H421 . 108.8 no
H422 . C42 . H421 . 110.4 no
C41 . C42 . H423 . 107.6 no
H422 . C42 . H423 . 110.8 no
H421 . C42 . H423 . 109.9 no
C44 . C43 . H432 . 109.5 no
C44 . C43 . H433 . 110.6 no
H432 . C43 . H433 . 108.4 no
C44 . C43 . H431 . 110.2 no
H432 . C43 . H431 . 109.1 no
H433 . C43 . H431 . 109.0 no
C43 . C44 . N45 . 177.8(10) yes
C47 . C46 . H461 . 109.3 no
C47 . C46 . H463 . 104.4 no
H461 . C46 . H463 . 107.0 no
C47 . C46 . H462 . 110.3 no
H461 . C46 . H462 . 113.5 no
H463 . C46 . H462 . 111.9 no
C46 . C47 . N48 . 178.5(8) yes
C46 . C47 . O48 . 178.5(8) yes
Ru1 . N1 . O1 . 172.9(3) yes
C5 . N2 . Ru1 . 114.37(17) yes
C5 . N2 . C1 . 119.1(2) yes
Ru1 . N2 . C1 . 126.50(19) yes
C6 . N3 . C10 . 122.2(2) yes
C6 . N3 . Ru1 . 118.40(17) yes
C10 . N3 . Ru1 . 119.39(17) yes
Ru1 . N4 . C11 . 114.20(17) yes
Ru1 . N4 . C15 . 126.75(18) yes
C11 . N4 . C15 . 118.9(2) yes
Ru2 . N21 . O21 . 175.9(3) yes
C25 . N22 . Ru2 . 114.75(16) yes
C25 . N22 . C21 . 119.4(2) yes
Ru2 . N22 . C21 . 125.70(18) yes
C26 . N23 . C30 . 122.6(2) yes
C26 . N23 . Ru2 . 118.83(17) yes
C30 . N23 . Ru2 . 118.51(17) yes
C31 . N24 . Ru2 . 114.22(16) yes
C31 . N24 . C35 . 119.5(2) yes
Ru2 . N24 . C35 . 126.09(19) yes
C36 . S22 . C38 . 94.9(2) yes
C16 . S2 . C18 . 104.0(3) yes
C1 . C2 . C3 . 119.3(3) yes
C1 . C2 . H21 . 118.8 no
C3 . C2 . H21 . 122.0 no
C19 . C170 . C16 . 88.92(18) yes
C19 . C170 . H201 . 135.7 no
C16 . C170 . H201 . 135.4 no
C16 . C17 . C18 . 106.8(3) yes
C16 . C17 . H171 . 126.6 no
C18 . C17 . H171 . 126.6 no
C36 . C137 . C39 . 129.3(2) yes
C36 . C137 . H1371 . 115.2 no
C39 . C137 . H1371 . 115.5 no
C38 . C37 . C36 . 127.1(3) yes
C38 . C37 . H371 . 116.7 no
C36 . C37 . H371 . 116.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . N40 . 169 0.93 2.42 3.342(5) yes
C24 . H241 . N48 1_566 163 0.93 2.60 3.493(5) yes
C24 . H241 . O48 1_566 163 0.93 2.60 3.493(5) yes
C27 . H271 . N48 1_566 172 0.93 2.54 3.467(5) yes
C27 . H271 . O48 1_566 172 0.93 2.54 3.467(5) yes
C46 . H461 . C43 . 125 0.94 2.21 2.857(5) yes
C44 . H461 . C47 . 143 1.10 1.97 2.916(5) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 4 x .
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1968713'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   22.9490(8)
_cell_length_b                   16.5682(7)
_cell_length_c                   14.2190(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.0015(12)
_cell_angle_gamma                90
_cell_volume                     5012.7(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

_chemical_formula_sum            'C21 H17 Cl1 F6 N5 O2 P1 Ru1 S1'
_chemical_formula_moiety         'C19 H14 Cl N4 O2 Ru S, F6 P, C2 H3 N'
_chemical_compound_source        .
_chemical_formula_weight         684.95


_cell_measurement_reflns_used    9034
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.49
_cell_measurement_temperature    110

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2720
_exptl_absorpt_coefficient_mu    0.955

# Sheldrick geometric approximatio 0.87 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      110
_diffrn_reflns_number            77701
_reflns_number_total             7610
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7610 
# Theoretical number of reflections is about 15327 


_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         30.526
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        29.305
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -32
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.61


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     8
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6928
_oxford_refine_ls_R_factor_ref   0.0204
_refine_ls_wR_factor_ref         0.0257
_refine_ls_goodness_of_fit_ref   0.9837
_refine_ls_shift/su_max          0.0043769
_refine_ls_shift/su_mean         0.0000843


# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all        7606
_refine_ls_R_factor_all          0.0271
_refine_ls_wR_factor_all         0.2002

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7078
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_gt          0.0361


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 1.18 1.52 0.473 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.52165(6) 0.61497(8) 0.64450(10) 0.0172 1.0000 Uani . . . . . .
C2 C 0.54380(6) 0.53686(9) 0.66901(11) 0.0198 1.0000 Uani . . . . . .
C3 C 0.50282(6) 0.47262(8) 0.63244(11) 0.0192 1.0000 Uani . . . . . .
C4 C 0.44023(6) 0.48773(8) 0.57163(10) 0.0165 1.0000 Uani . . . . . .
C5 C 0.42039(6) 0.56698(8) 0.54951(9) 0.0136 1.0000 Uani . . . . . .
C6 C 0.35491(6) 0.58992(7) 0.48732(9) 0.0128 1.0000 Uani . . . . . .
C7 C 0.30435(6) 0.53832(7) 0.44421(9) 0.0138 1.0000 Uani . . . . . .
C8 C 0.24470(6) 0.57117(7) 0.38905(9) 0.0130 1.0000 Uani . . . . . .
C9 C 0.23789(6) 0.65564(7) 0.37967(9) 0.0136 1.0000 Uani . . . . . .
C10 C 0.29043(6) 0.70408(7) 0.42164(9) 0.0125 1.0000 Uani . . . . . .
C11 C 0.29265(6) 0.79307(7) 0.41459(9) 0.0134 1.0000 Uani . . . . . .
C12 C 0.24112(6) 0.83955(8) 0.35884(10) 0.0166 1.0000 Uani . . . . . .
C13 C 0.24886(7) 0.92272(8) 0.35386(11) 0.0197 1.0000 Uani . . . . . .
C14 C 0.30716(7) 0.95720(8) 0.40624(11) 0.0200 1.0000 Uani . . . . . .
C15 C 0.35686(7) 0.90774(8) 0.46128(10) 0.0177 1.0000 Uani . . . . . .
C16 C 0.19046(6) 0.51880(8) 0.34201(10) 0.0150 1.0000 Uani D . . . . .
C18 C 0.12200(8) 0.40520(9) 0.28854(13) 0.0288 1.0000 Uani D . . . . .
C19 C 0.08624(7) 0.47002(11) 0.24551(13) 0.0310 1.0000 Uani D . . . . .
C20 C 0.13656(8) 0.70420(10) 0.03302(14) 0.0309 1.0000 Uani . . . . . .
C21 C 0.14480(7) 0.78449(10) 0.07827(12) 0.0251 1.0000 Uani . . . . . .
Ru1 Ru 0.420023(4) 0.741921(6) 0.533778(7) 0.0122 1.0000 Uani . . . . . .
N1 N 0.44722(5) 0.74255(7) 0.43314(9) 0.0163 1.0000 Uani . . . . . .
N2 N 0.46151(5) 0.62983(7) 0.58597(8) 0.0141 1.0000 Uani . . . . . .
N3 N 0.34653(5) 0.67024(6) 0.47342(8) 0.0125 1.0000 Uani . . . . . .
N4 N 0.35012(5) 0.82745(6) 0.46482(8) 0.0141 1.0000 Uani . . . . . .
N5 N 0.15042(7) 0.84765(10) 0.11299(12) 0.0325 1.0000 Uani . . . . . .
O1 O 0.47215(5) 0.74838(7) 0.37682(9) 0.0265 1.0000 Uani . . . . . .
O2 O 0.39540(5) 0.74472(6) 0.65118(7) 0.0159 1.0000 Uani . . . . . .
F1 F 0.32690(6) 0.73529(6) 0.23905(10) 0.0409 1.0000 Uani . . . . . .
F2 F 0.26535(5) 0.62420(7) 0.19148(7) 0.0316 1.0000 Uani . . . . . .
F3 F 0.29167(5) 0.69296(11) 0.07561(9) 0.0601 1.0000 Uani . . . . . .
F4 F 0.33416(7) 0.56947(8) 0.12989(11) 0.0538 1.0000 Uani . . . . . .
F5 F 0.39429(4) 0.68094(6) 0.17328(7) 0.0276 1.0000 Uani . . . . . .
F6 F 0.36815(5) 0.61390(7) 0.29056(8) 0.0346 1.0000 Uani . . . . . .
Cl1 Cl 0.505216(15) 0.83026(2) 0.62243(3) 0.0201 1.0000 Uani . . . . . .
P1 P 0.329410(17) 0.65343(2) 0.18183(3) 0.0170 1.0000 Uani . . . . . .
C170 C 0.1286(3) 0.5450(4) 0.2820(5) 0.0206 0.4500 Uani D . . . . .
S1 S 0.12031(5) 0.55693(6) 0.26521(8) 0.0206 0.5500 Uani D . . . . .
C17 C 0.1883(4) 0.4343(3) 0.3498(6) 0.0204 0.5500 Uani D . . . . .
S2 S 0.19334(9) 0.41769(6) 0.35452(16) 0.0204 0.4500 Uani D . . . . .
H11 H 0.5461 0.6589 0.6686 0.0212 1.0000 Uiso R . . . . .
H21 H 0.5860 0.5286 0.7097 0.0241 1.0000 Uiso R . . . . .
H31 H 0.5166 0.4186 0.6494 0.0237 1.0000 Uiso R . . . . .
H41 H 0.4120 0.4460 0.5457 0.0203 1.0000 Uiso R . . . . .
H71 H 0.3100 0.4822 0.4511 0.0181 1.0000 Uiso R . . . . .
H91 H 0.1991 0.6789 0.3462 0.0169 1.0000 Uiso R . . . . .
H121 H 0.2026 0.8157 0.3247 0.0206 1.0000 Uiso R . . . . .
H131 H 0.2154 0.9531 0.3153 0.0244 1.0000 Uiso R . . . . .
H141 H 0.3141 1.0120 0.4059 0.0244 1.0000 Uiso R . . . . .
H151 H 0.3959 0.9295 0.4972 0.0205 1.0000 Uiso R . . . . .
H202 H 0.1744 0.6862 0.0332 0.0472 1.0000 Uiso R . . . . .
H201 H 0.1077 0.7060 -0.0347 0.0476 1.0000 Uiso R . . . . .
H203 H 0.1209 0.6691 0.0699 0.0471 1.0000 Uiso R . . . . .
H1701 H 0.1158 0.5979 0.2666 0.0249 0.4500 Uiso R . . . . .
H171 H 0.2225 0.4007 0.3867 0.0247 0.5500 Uiso R . . . . .
H2a H 0.4232 0.7690 0.6965 0.0263 1.0000 Uiso R . . . . .
H181 H 0.1081 0.3507 0.2818 0.0346 0.5500 Uiso R . . . . .
H182 H 0.1041 0.3527 0.2789 0.0346 0.4500 Uiso R . . . . .
H192 H 0.0428 0.4646 0.2053 0.0372 0.5500 Uiso R . . . . .
H191 H 0.0433 0.4695 0.2014 0.0372 0.4500 Uiso R . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.3862(19) yes
C1 . N2 . 1.3408(16) yes
C1 . H11 . 0.904 no
C2 . C3 . 1.386(2) yes
C2 . H21 . 0.935 no
C3 . C4 . 1.3938(18) yes
C3 . H31 . 0.951 no
C4 . C5 . 1.3868(17) yes
C4 . H41 . 0.924 no
C5 . C6 . 1.4795(17) yes
C5 . N2 . 1.3700(16) yes
C6 . C7 . 1.3856(17) yes
C6 . N3 . 1.3485(16) yes
C7 . C8 . 1.4074(17) yes
C7 . H71 . 0.939 no
C8 . C9 . 1.4090(17) yes
C8 . C16 . 1.4582(17) yes
C9 . C10 . 1.3837(17) yes
C9 . H91 . 0.922 no
C10 . C11 . 1.4800(17) yes
C10 . N3 . 1.3430(15) yes
C11 . C12 . 1.3848(17) yes
C11 . N4 . 1.3668(16) yes
C12 . C13 . 1.3946(18) yes
C12 . H121 . 0.923 no
C13 . C14 . 1.387(2) yes
C13 . H131 . 0.909 no
C14 . C15 . 1.3842(19) yes
C14 . H141 . 0.922 no
C15 . N4 . 1.3424(16) yes
C15 . H151 . 0.922 no
C16 . C170 . 1.423(6) yes
C16 . S1 . 1.6930(15) yes
C16 . C17 . 1.407(5) yes
C16 . S2 . 1.6832(17) yes
C18 . C19 . 1.351(2) yes
C18 . C17 . 1.521(8) yes
C18 . S2 . 1.566(3) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . C170 . 1.542(7) yes
C19 . S1 . 1.612(2) yes
C19 . H192 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.459(2) yes
C20 . H202 . 0.917 no
C20 . H201 . 0.944 no
C20 . H203 . 0.940 no
C21 . N5 . 1.143(2) yes
Ru1 . N1 . 1.7626(12) yes
Ru1 . N2 . 2.0920(11) yes
Ru1 . N3 . 1.9766(10) yes
Ru1 . N4 . 2.0891(11) yes
Ru1 . O2 . 1.9532(9) yes
Ru1 . Cl1 . 2.3889(3) yes
N1 . O1 . 1.1494(16) yes
O2 . H2a . 0.822 no
F1 . P1 . 1.5937(11) yes
F2 . P1 . 1.6017(10) yes
F3 . P1 . 1.5749(11) yes
F4 . P1 . 1.5977(11) yes
F5 . P1 . 1.6048(10) yes
F6 . P1 . 1.6061(10) yes
C170 . H1701 . 0.925 no
C17 . H171 . 0.945 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N2 . 121.51(12) yes
C2 . C1 . H11 . 122.7 no
N2 . C1 . H11 . 115.8 no
C1 . C2 . C3 . 119.29(12) yes
C1 . C2 . H21 . 119.3 no
C3 . C2 . H21 . 121.4 no
C2 . C3 . C4 . 119.44(12) yes
C2 . C3 . H31 . 121.0 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 119.03(12) yes
C3 . C4 . H41 . 121.2 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 123.54(11) yes
C4 . C5 . N2 . 120.85(11) yes
C6 . C5 . N2 . 115.61(11) yes
C5 . C6 . C7 . 126.91(11) yes
C5 . C6 . N3 . 113.47(11) yes
C7 . C6 . N3 . 119.62(11) yes
C6 . C7 . C8 . 119.10(11) yes
C6 . C7 . H71 . 120.4 no
C8 . C7 . H71 . 120.5 no
C7 . C8 . C9 . 119.15(11) yes
C7 . C8 . C16 . 120.70(11) yes
C9 . C8 . C16 . 120.15(11) yes
C8 . C9 . C10 . 119.18(11) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 126.53(11) yes
C9 . C10 . N3 . 119.72(11) yes
C11 . C10 . N3 . 113.74(11) yes
C10 . C11 . C12 . 123.30(11) yes
C10 . C11 . N4 . 115.52(11) yes
C12 . C11 . N4 . 121.16(11) yes
C11 . C12 . C13 . 118.73(12) yes
C11 . C12 . H121 . 120.4 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 119.69(13) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 121.5 no
C13 . C14 . C15 . 118.97(12) yes
C13 . C14 . H141 . 122.4 no
C15 . C14 . H141 . 118.6 no
C14 . C15 . N4 . 121.72(13) yes
C14 . C15 . H151 . 120.4 no
N4 . C15 . H151 . 117.9 no
C8 . C16 . C170 . 125.6(3) yes
C8 . C16 . S1 . 121.06(10) yes
C8 . C16 . C17 . 127.2(3) yes
C170 . C16 . C17 . 107.1(4) yes
S1 . C16 . C17 . 111.7(3) yes
C8 . C16 . S2 . 123.41(11) yes
C170 . C16 . S2 . 111.0(3) yes
S1 . C16 . S2 . 115.46(10) yes
C19 . C18 . C17 . 108.4(2) yes
C19 . C18 . S2 . 119.19(13) yes
C19 . C18 . H181 . 125.8 no
C17 . C18 . H181 . 125.8 no
S2 . C18 . H181 . 115.0 no
C19 . C18 . H182 . 120.4 no
C17 . C18 . H182 . 131.2 no
S2 . C18 . H182 . 120.4 no
C18 . C19 . C170 . 106.8(2) yes
C18 . C19 . S1 . 117.29(13) yes
C18 . C19 . H192 . 121.4 no
C170 . C19 . H192 . 131.7 no
S1 . C19 . H192 . 121.3 no
C18 . C19 . H191 . 126.6 no
C170 . C19 . H191 . 126.6 no
S1 . C19 . H191 . 116.0 no
C21 . C20 . H202 . 109.2 no
C21 . C20 . H201 . 110.3 no
H202 . C20 . H201 . 108.4 no
C21 . C20 . H203 . 109.3 no
H202 . C20 . H203 . 110.9 no
H201 . C20 . H203 . 108.7 no
C20 . C21 . N5 . 179.07(17) yes
N1 . Ru1 . N2 . 92.33(5) yes
N1 . Ru1 . N3 . 98.92(5) yes
N2 . Ru1 . N3 . 79.72(4) yes
N1 . Ru1 . N4 . 93.33(5) yes
N2 . Ru1 . N4 . 159.39(4) yes
N3 . Ru1 . N4 . 79.83(4) yes
N1 . Ru1 . O2 . 176.02(5) yes
N2 . Ru1 . O2 . 87.52(4) yes
N3 . Ru1 . O2 . 84.97(4) yes
N4 . Ru1 . O2 . 88.16(4) yes
N1 . Ru1 . Cl1 . 87.48(4) yes
N2 . Ru1 . Cl1 . 100.54(3) yes
N3 . Ru1 . Cl1 . 173.58(3) yes
N4 . Ru1 . Cl1 . 99.49(3) yes
O2 . Ru1 . Cl1 . 88.63(3) yes
Ru1 . N1 . O1 . 170.47(11) yes
Ru1 . N2 . C5 . 112.53(8) yes
Ru1 . N2 . C1 . 127.52(9) yes
C5 . N2 . C1 . 119.88(11) yes
C6 . N3 . C10 . 123.17(11) yes
C6 . N3 . Ru1 . 118.53(8) yes
C10 . N3 . Ru1 . 118.30(8) yes
Ru1 . N4 . C11 . 112.55(8) yes
Ru1 . N4 . C15 . 127.65(9) yes
C11 . N4 . C15 . 119.70(11) yes
Ru1 . O2 . H2a . 107.0 no
F6 . P1 . F5 . 89.66(6) yes
F6 . P1 . F2 . 89.38(6) yes
F5 . P1 . F2 . 178.77(6) yes
F6 . P1 . F4 . 88.90(8) yes
F5 . P1 . F4 . 89.22(6) yes
F2 . P1 . F4 . 90.01(6) yes
F6 . P1 . F1 . 88.20(7) yes
F5 . P1 . F1 . 90.51(6) yes
F2 . P1 . F1 . 90.22(6) yes
F4 . P1 . F1 . 177.09(8) yes
F6 . P1 . F3 . 179.48(8) yes
F5 . P1 . F3 . 90.10(6) yes
F2 . P1 . F3 . 90.87(6) yes
F4 . P1 . F3 . 91.55(9) yes
F1 . P1 . F3 . 91.35(9) yes
C19 . C170 . C16 . 108.5(4) yes
C19 . C170 . H1701 . 125.4 no
C16 . C170 . H1701 . 126.1 no
C16 . S1 . C19 . 93.49(8) yes
C18 . C17 . C16 . 109.1(4) yes
C18 . C17 . H171 . 125.2 no
C16 . C17 . H171 . 125.7 no
C16 . S2 . C18 . 94.43(10) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C9 . H91 . O2 4_566 151 0.92 2.52 3.357(3) yes
C12 . H121 . O2 4_566 143 0.92 2.60 3.384(3) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
5 1 1 x .
-4 2 2 x .
-5 1 1 x .
-5 1 2 x .
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1968715'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.6895(4)
_cell_length_b                   10.6774(6)
_cell_length_c                   15.5498(9)
_cell_angle_alpha                80.941(2)
_cell_angle_beta                 85.288(2)
_cell_angle_gamma                69.984(2)
_cell_volume                     1184.07(12)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Found Formula = C21 H18 Cl1 F6 N4 O2 P1 Ru1 S1 
# Dc =      1.88 FOOO =    668.00 Mu =     10.08 M =    671.95

_chemical_formula_sum            'C21 H18 Cl1 F6 N4 O2 P1 Ru1 S1'
_chemical_formula_moiety         'C21 H18 Cl N4 O2 Ru S, F6 P '
_chemical_compound_source        .
_chemical_formula_weight         671.95


_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.12
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    1.008

# Sheldrick geometric approximatio 0.90 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            68687
_reflns_number_total             5944
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5944 
# Theoretical number of reflections is about 11893 


_diffrn_reflns_theta_min         1.327
_diffrn_reflns_theta_max         28.401
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        28.401
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.96
_refine_diff_density_max         1.55


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5129
_oxford_refine_ls_R_factor_ref   0.0297
_refine_ls_wR_factor_ref         0.0328
_refine_ls_goodness_of_fit_ref   1.0240
_refine_ls_shift/su_max          0.0004846
_refine_ls_shift/su_mean         0.0000239


# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all        5944
_refine_ls_R_factor_all          0.0369
_refine_ls_wR_factor_all         0.0490

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5312
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_gt          0.0429


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 0.122 0.157 0.530E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.5997(3) 0.4424(2) 0.32592(13) 0.0219 1.0000 Uani . . . . . .
N2 N 0.5953(3) 0.2188(2) 0.25572(13) 0.0185 1.0000 Uani . . . . . .
N3 N 0.3171(3) 0.4408(2) 0.22269(13) 0.0172 1.0000 Uani . . . . . .
N4 N 0.2197(3) 0.5207(2) 0.37498(13) 0.0208 1.0000 Uani . . . . . .
C1 C 0.7353(3) 0.1052(3) 0.27859(17) 0.0227 1.0000 Uani . . . . . .
C2 C 0.8329(3) 0.0234(3) 0.21818(18) 0.0245 1.0000 Uani . . . . . .
C3 C 0.7809(3) 0.0569(3) 0.13245(18) 0.0241 1.0000 Uani . . . . . .
C4 C 0.6341(3) 0.1737(3) 0.10804(16) 0.0203 1.0000 Uani . . . . . .
C5 C 0.5450(3) 0.2549(2) 0.17049(15) 0.0178 1.0000 Uani . . . . . .
C6 C 0.3905(3) 0.3832(2) 0.15130(15) 0.0164 1.0000 Uani . . . . . .
C7 C 0.3184(3) 0.4443(2) 0.07073(15) 0.0170 1.0000 Uani . . . . . .
C8 C 0.1649(3) 0.5630(2) 0.06577(15) 0.0165 1.0000 Uani . . . . . .
C9 C 0.0860(3) 0.6140(2) 0.14328(16) 0.0180 1.0000 Uani . . . . . .
C10 C 0.1655(3) 0.5507(2) 0.22153(15) 0.0175 1.0000 Uani . . . . . .
C11 C 0.1045(3) 0.5914(2) 0.30907(15) 0.0190 1.0000 Uani . . . . . .
C12 C -0.0583(4) 0.6931(3) 0.32497(17) 0.0238 1.0000 Uani . . . . . .
C13 C -0.0992(4) 0.7255(3) 0.40951(19) 0.0302 1.0000 Uani . . . . . .
C14 C 0.0236(4) 0.6577(3) 0.47471(18) 0.0310 1.0000 Uani . . . . . .
C15 C 0.1821(4) 0.5551(3) 0.45538(17) 0.0261 1.0000 Uani . . . . . .
C16 C 0.0862(3) 0.6312(2) -0.01805(15) 0.0172 1.0000 Uani . . . . . .
C17 C 0.1371(3) 0.59324(19) -0.10081(12) 0.0140 0.8500 Uani . . . . . .
C18 C 0.0224(4) 0.6847(3) -0.16715(16) 0.0226 1.0000 Uani . . . . . .
C19 C -0.1075(4) 0.7877(3) -0.13382(18) 0.0253 1.0000 Uani . . . . . .
F1 F 0.4587(3) 0.9068(2) 0.07611(12) 0.0506 1.0000 Uani . . . . . .
F2 F 0.2189(2) 0.8609(2) 0.14897(16) 0.0513 1.0000 Uani . . . . . .
F3 F 0.4587(2) 0.69263(17) 0.10371(11) 0.0311 1.0000 Uani . . . . . .
F4 F 0.4122(3) 0.7127(2) 0.24612(12) 0.0468 1.0000 Uani . . . . . .
F5 F 0.6544(2) 0.7570(2) 0.17299(15) 0.0463 1.0000 Uani . . . . . .
F6 F 0.4165(3) 0.92540(18) 0.21879(12) 0.0387 1.0000 Uani . . . . . .
O1 O 0.7200(3) 0.4833(2) 0.32794(14) 0.0327 1.0000 Uani . . . . . .
O2 O 0.2609(2) 0.26177(18) 0.35126(11) 0.0215 1.0000 Uani . . . . . .
S2 S 0.1699(3) 0.56947(19) -0.11140(12) 0.0140 0.1500 Uani . . . . . .
C20 C 0.3109(4) 0.1203(3) 0.38367(18) 0.0273 1.0000 Uani . . . . . .
C21 C 0.1477(4) 0.0727(3) 0.3806(2) 0.0312 1.0000 Uani . . . . . .
Ru1 Ru 0.43674(3) 0.35838(2) 0.335683(13) 0.0185 1.0000 Uani . . . . . .
Cl1 Cl 0.56303(9) 0.25138(8) 0.47480(4) 0.0299 1.0000 Uani . . . . . .
S1 S -0.09815(10) 0.77976(7) -0.02583(5) 0.0206 0.8500 Uani . . . . . .
C170 C -0.06956(10) 0.73912(7) -0.02944(5) 0.0206 0.1500 Uani . . . . . .
P1 P 0.43625(8) 0.81034(6) 0.16123(4) 0.0176 1.0000 Uani . . . . . .
H11 H 0.7672 0.0824 0.3361 0.0272 1.0000 Uiso R . . . . .
H21 H 0.9333 -0.0528 0.2353 0.0289 1.0000 Uiso R . . . . .
H31 H 0.8425 0.0020 0.0911 0.0284 1.0000 Uiso R . . . . .
H41 H 0.5957 0.1991 0.0510 0.0244 1.0000 Uiso R . . . . .
H71 H 0.3696 0.4086 0.0210 0.0199 1.0000 Uiso R . . . . .
H91 H -0.0170 0.6887 0.1413 0.0219 1.0000 Uiso R . . . . .
H121 H -0.1378 0.7376 0.2809 0.0280 1.0000 Uiso R . . . . .
H131 H -0.2102 0.7928 0.4207 0.0359 1.0000 Uiso R . . . . .
H141 H -0.0012 0.6794 0.5308 0.0371 1.0000 Uiso R . . . . .
H151 H 0.2663 0.5071 0.4993 0.0314 1.0000 Uiso R . . . . .
H201 H 0.3505 0.1059 0.4445 0.0331 1.0000 Uiso R . . . . .
H202 H 0.4150 0.0659 0.3488 0.0335 1.0000 Uiso R . . . . .
H211 H 0.1835 -0.0221 0.4034 0.0454 1.0000 Uiso R . . . . .
H212 H 0.0436 0.1197 0.4168 0.0473 1.0000 Uiso R . . . . .
H213 H 0.1079 0.0861 0.3215 0.0476 1.0000 Uiso R . . . . .
H171 H 0.2372 0.5150 -0.1118 0.0168 0.8500 Uiso . . . . . .
H1702 H -0.1462 0.7810 0.0163 0.0247 0.1500 Uiso . . . . . .
H181 H 0.0239 0.6823 -0.2280 0.0271 0.1500 Uiso R . . . . .
H182 H 0.0358 0.6743 -0.2272 0.0271 0.8500 Uiso R . . . . .
H191 H -0.1961 0.8582 -0.1684 0.0304 0.8500 Uiso R . . . . .
H192 H -0.1957 0.8660 -0.1625 0.0304 0.1500 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . O1 . 1.154(3) yes
N1 . Ru1 . 1.759(2) yes
N2 . C1 . 1.338(3) yes
N2 . C5 . 1.370(3) yes
N2 . Ru1 . 2.085(2) yes
N3 . C6 . 1.343(3) yes
N3 . C10 . 1.340(3) yes
N3 . Ru1 . 1.983(2) yes
N4 . C11 . 1.361(3) yes
N4 . C15 . 1.339(3) yes
N4 . Ru1 . 2.085(2) yes
C1 . C2 . 1.379(4) yes
C1 . H11 . 0.919 no
C2 . C3 . 1.380(4) yes
C2 . H21 . 0.930 no
C3 . C4 . 1.390(4) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.383(3) yes
C4 . H41 . 0.927 no
C5 . C6 . 1.481(3) yes
C6 . C7 . 1.383(3) yes
C7 . C8 . 1.402(3) yes
C7 . H71 . 0.916 no
C8 . C9 . 1.406(3) yes
C8 . C16 . 1.457(3) yes
C9 . C10 . 1.375(3) yes
C9 . H91 . 0.911 no
C10 . C11 . 1.485(3) yes
C11 . C12 . 1.382(3) yes
C12 . C13 . 1.395(4) yes
C12 . H121 . 0.914 no
C13 . C14 . 1.379(4) yes
C13 . H131 . 0.933 no
C14 . C15 . 1.381(4) yes
C14 . H141 . 0.926 no
C15 . H151 . 0.940 no
C16 . C17 . 1.395(3) yes
C16 . S2 . 1.677(3) yes
C16 . S1 . 1.723(2) yes
C16 . C170 . 1.349(2) yes
C17 . C18 . 1.428(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.348(4) yes
C18 . S2 . 1.556(3) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . S1 . 1.674(3) yes
C19 . C170 . 1.642(3) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
F1 . P1 . 1.5805(19) yes
F2 . P1 . 1.5887(18) yes
F3 . P1 . 1.6093(16) yes
F4 . P1 . 1.5880(19) yes
F5 . P1 . 1.5922(18) yes
F6 . P1 . 1.5903(17) yes
O2 . C20 . 1.441(3) yes
O2 . Ru1 . 1.9424(17) yes
C20 . C21 . 1.513(4) yes
C20 . H201 . 0.991 no
C20 . H202 . 0.991 no
C21 . H211 . 0.969 no
C21 . H212 . 0.975 no
C21 . H213 . 0.966 no
Ru1 . Cl1 . 2.3949(7) yes
C170 . H1702 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . N1 . Ru1 . 170.5(2) yes
C1 . N2 . C5 . 119.6(2) yes
C1 . N2 . Ru1 . 127.63(17) yes
C5 . N2 . Ru1 . 112.72(16) yes
C6 . N3 . C10 . 123.2(2) yes
C6 . N3 . Ru1 . 118.54(16) yes
C10 . N3 . Ru1 . 118.26(16) yes
C11 . N4 . C15 . 120.0(2) yes
C11 . N4 . Ru1 . 112.65(15) yes
C15 . N4 . Ru1 . 127.29(19) yes
N2 . C1 . C2 . 121.7(2) yes
N2 . C1 . H11 . 118.5 no
C2 . C1 . H11 . 119.8 no
C1 . C2 . C3 . 119.3(2) yes
C1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 120.8 no
C2 . C3 . C4 . 119.6(2) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 118.9(2) yes
C3 . C4 . H41 . 121.8 no
C5 . C4 . H41 . 119.3 no
C4 . C5 . N2 . 120.9(2) yes
C4 . C5 . C6 . 123.4(2) yes
N2 . C5 . C6 . 115.7(2) yes
C5 . C6 . N3 . 113.2(2) yes
C5 . C6 . C7 . 127.1(2) yes
N3 . C6 . C7 . 119.7(2) yes
C6 . C7 . C8 . 119.0(2) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 118.8(2) yes
C7 . C8 . C16 . 120.7(2) yes
C9 . C8 . C16 . 120.5(2) yes
C8 . C9 . C10 . 119.7(2) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . N3 . 119.3(2) yes
C9 . C10 . C11 . 127.2(2) yes
N3 . C10 . C11 . 113.4(2) yes
C10 . C11 . N4 . 115.6(2) yes
C10 . C11 . C12 . 123.6(2) yes
N4 . C11 . C12 . 120.8(2) yes
C11 . C12 . C13 . 118.7(3) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 119.8(3) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 121.3 no
C13 . C14 . C15 . 118.9(2) yes
C13 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . N4 . 121.6(3) yes
C14 . C15 . H151 . 120.0 no
N4 . C15 . H151 . 118.4 no
C8 . C16 . C17 . 129.2(2) yes
C8 . C16 . S2 . 121.91(18) yes
C8 . C16 . S1 . 121.36(17) yes
C17 . C16 . S1 . 109.44(17) yes
S2 . C16 . S1 . 116.73(15) yes
C8 . C16 . C170 . 125.36(19) yes
C17 . C16 . C170 . 105.03(18) yes
S2 . C16 . C170 . 112.35(17) yes
C16 . C17 . C18 . 112.7(2) yes
C16 . C17 . H171 . 123.7 no
C18 . C17 . H171 . 123.7 no
C17 . C18 . C19 . 111.4(2) yes
C19 . C18 . S2 . 123.6(2) yes
C17 . C18 . H181 . 130.4 no
C19 . C18 . H181 . 118.2 no
S2 . C18 . H181 . 118.2 no
C17 . C18 . H182 . 124.3 no
C19 . C18 . H182 . 124.3 no
S2 . C18 . H182 . 112.1 no
C18 . C19 . S1 . 113.8(2) yes
C18 . C19 . C170 . 100.0(2) yes
C18 . C19 . H191 . 123.1 no
S1 . C19 . H191 . 123.1 no
C170 . C19 . H191 . 136.6 no
C18 . C19 . H192 . 130.0 no
S1 . C19 . H192 . 116.0 no
C170 . C19 . H192 . 130.0 no
C20 . O2 . Ru1 . 123.27(15) yes
C16 . S2 . C18 . 93.14(16) yes
O2 . C20 . C21 . 110.4(2) yes
O2 . C20 . H201 . 108.6 no
C21 . C20 . H201 . 109.9 no
O2 . C20 . H202 . 111.4 no
C21 . C20 . H202 . 108.4 no
H201 . C20 . H202 . 108.2 no
C20 . C21 . H211 . 109.1 no
C20 . C21 . H212 . 111.6 no
H211 . C21 . H212 . 107.0 no
C20 . C21 . H213 . 110.7 no
H211 . C21 . H213 . 109.4 no
H212 . C21 . H213 . 109.0 no
N4 . Ru1 . N2 . 158.87(8) yes
N4 . Ru1 . N3 . 79.71(8) yes
N2 . Ru1 . N3 . 79.60(8) yes
N4 . Ru1 . O2 . 86.18(8) yes
N2 . Ru1 . O2 . 87.81(7) yes
N3 . Ru1 . O2 . 85.17(8) yes
N4 . Ru1 . N1 . 94.21(9) yes
N2 . Ru1 . N1 . 92.65(9) yes
N3 . Ru1 . N1 . 97.25(9) yes
O2 . Ru1 . N1 . 177.57(9) yes
N4 . Ru1 . Cl1 . 99.42(6) yes
N2 . Ru1 . Cl1 . 100.87(6) yes
N3 . Ru1 . Cl1 . 175.63(6) yes
O2 . Ru1 . Cl1 . 90.50(6) yes
N1 . Ru1 . Cl1 . 87.08(7) yes
C16 . S1 . C19 . 92.66(13) yes
C19 . C170 . C16 . 110.10(14) yes
C19 . C170 . H1702 . 124.9 no
C16 . C170 . H1702 . 124.9 no
F3 . P1 . F5 . 89.77(10) yes
F3 . P1 . F6 . 179.22(10) yes
F5 . P1 . F6 . 89.55(11) yes
F3 . P1 . F2 . 89.18(10) yes
F5 . P1 . F2 . 178.90(11) yes
F6 . P1 . F2 . 91.50(10) yes
F3 . P1 . F4 . 89.25(10) yes
F5 . P1 . F4 . 90.16(12) yes
F6 . P1 . F4 . 90.37(11) yes
F2 . P1 . F4 . 89.49(13) yes
F3 . P1 . F1 . 90.20(10) yes
F5 . P1 . F1 . 90.28(13) yes
F6 . P1 . F1 . 90.19(11) yes
F2 . P1 . F1 . 90.06(13) yes
F4 . P1 . F1 . 179.29(11) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C14 . H141 . O2 2_566 143 0.93 2.58 3.364(4) yes




# END of CIF




####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1968712'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H16 Cl N4 O2 Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C23 H19 Cl F6 N5 O2 P Ru'
_chemical_formula_weight         678.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9917(8)
_cell_length_b                   17.2990(6)
_cell_length_c                   14.1597(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.003(2)
_cell_angle_gamma                90
_cell_volume                     5144.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      37.78

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_T_max  0.7474

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_number            105871
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.779
_diffrn_reflns_theta_max         37.834
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_Friedel_coverage         0
_reflns_number_total             13630
_reflns_number_gt                12136
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+6.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13630
_refine_ls_number_parameters     404
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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
C1 C 0.47793(4) 0.61065(6) 0.35567(8) 0.01674(15) Uani 1 1 d . . . . .
H1 H 0.448902 0.652378 0.329488 0.02 Uiso 1 1 calc R U . . .
C2 C 0.45600(5) 0.53549(6) 0.33089(8) 0.01873(17) Uani 1 1 d . . . . .
H2 H 0.412457 0.525775 0.288374 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49843(5) 0.47488(6) 0.36896(8) 0.01816(16) Uani 1 1 d . . . . .
H3 H 0.484219 0.423049 0.352728 0.022 Uiso 1 1 calc R U . . .
C4 C 0.56205(5) 0.49022(6) 0.43117(8) 0.01600(15) Uani 1 1 d . . . . .
H4 H 0.591622 0.449107 0.45807 0.019 Uiso 1 1 calc R U . . .
C5 C 0.58161(4) 0.56645(5) 0.45329(7) 0.01373(14) Uani 1 1 d . . . . .
C6 C 0.64813(4) 0.58939(5) 0.51675(7) 0.01306(13) Uani 1 1 d . . . . .
C7 C 0.70000(4) 0.54086(5) 0.56170(7) 0.01487(14) Uani 1 1 d . . . . .
H7 H 0.694676 0.486399 0.554647 0.018 Uiso 1 1 calc R U . . .
C8 C 0.76065(4) 0.57264(5) 0.61789(7) 0.01369(14) Uani 1 1 d . . . . .
C16 C 0.81665(5) 0.52147(6) 0.66785(8) 0.01729(16) Uani 1 1 d D . . . .
C17 C 0.87122(10) 0.54985(11) 0.7505(2) 0.0244(6) Uani 0.581(6) 1 d D U P A 1
H17 H 0.872588 0.602152 0.771762 0.029 Uiso 0.581(6) 1 calc R U P A 1
C18 C 0.92290(11) 0.50169(12) 0.8009(3) 0.0335(8) Uani 0.581(6) 1 d D U P A 1
H18 H 0.960804 0.522015 0.852826 0.04 Uiso 0.581(6) 1 calc R U P A 1
C19 C 0.91922(19) 0.4237(2) 0.7754(4) 0.0264(7) Uani 0.581(6) 1 d D U P A 1
H19 H 0.955242 0.391446 0.808911 0.032 Uiso 0.581(6) 1 calc R U P A 1
C20 C 0.86431(18) 0.3925(3) 0.7026(5) 0.0201(10) Uani 0.581(6) 1 d D U P A 1
H20 H 0.860603 0.338427 0.689903 0.024 Uiso 0.581(6) 1 calc R U P A 1
C21 C 0.8141(3) 0.4424(3) 0.6477(5) 0.0190(8) Uani 0.581(6) 1 d D U P A 1
H21 H 0.776789 0.421694 0.594706 0.023 Uiso 0.581(6) 1 calc R U P A 1
C17' C 0.87939(13) 0.55308(16) 0.7035(4) 0.0260(9) Uani 0.419(6) 1 d D U P A 2
H17' H 0.88479 0.60709 0.697902 0.031 Uiso 0.419(6) 1 calc R U P A 2
C18' C 0.93259(14) 0.50572(18) 0.7462(4) 0.0336(11) Uani 0.419(6) 1 d D U P A 2
H18' H 0.973984 0.527831 0.77241 0.04 Uiso 0.419(6) 1 calc R U P A 2
C19' C 0.9256(2) 0.4262(3) 0.7507(5) 0.0225(8) Uani 0.419(6) 1 d D U P A 2
H19' H 0.961129 0.393267 0.784134 0.027 Uiso 0.419(6) 1 calc R U P A 2
C20' C 0.8656(4) 0.3980(6) 0.7052(10) 0.035(2) Uani 0.419(6) 1 d D U P A 2
H20' H 0.860825 0.343416 0.699964 0.042 Uiso 0.419(6) 1 calc R U P A 2
C21' C 0.8104(4) 0.4421(5) 0.6655(7) 0.0212(14) Uani 0.419(6) 1 d D U P A 2
H21' H 0.769604 0.418335 0.637632 0.025 Uiso 0.419(6) 1 calc R U P A 2
C9 C 0.76692(4) 0.65342(5) 0.62588(7) 0.01352(13) Uani 1 1 d . . . . .
H9 H 0.807656 0.676383 0.660742 0.016 Uiso 1 1 calc R U . . .
C10 C 0.71299(4) 0.69938(5) 0.58233(7) 0.01233(13) Uani 1 1 d . . . . .
C11 C 0.71005(4) 0.78465(5) 0.58757(7) 0.01316(13) Uani 1 1 d . . . . .
C12 C 0.76256(5) 0.83055(6) 0.64104(8) 0.01656(15) Uani 1 1 d . . . . .
H12 H 0.803557 0.808142 0.675489 0.02 Uiso 1 1 calc R U . . .
C13 C 0.75419(5) 0.91019(6) 0.64339(9) 0.01988(17) Uani 1 1 d . . . . .
H13 H 0.789424 0.942569 0.680986 0.024 Uiso 1 1 calc R U . . .
C14 C 0.69440(5) 0.94192(6) 0.59080(9) 0.02065(18) Uani 1 1 d . . . . .
H14 H 0.68823 0.996221 0.590849 0.025 Uiso 1 1 calc R U . . .
C15 C 0.64348(5) 0.89307(6) 0.53785(8) 0.01837(16) Uani 1 1 d . . . . .
H15 H 0.602343 0.914603 0.501434 0.022 Uiso 1 1 calc R U . . .
C22 C 0.64482(6) 0.70618(9) 0.07545(11) 0.0292(2) Uani 1 1 d . . . . .
C23 C 0.63706(8) 0.78290(10) 0.02923(16) 0.0394(3) Uani 1 1 d . . . . .
H23A H 0.609266 0.779615 -0.044568 0.059 Uiso 1 1 calc R U . . .
H23B H 0.67875 0.80306 0.0378 0.059 Uiso 1 1 calc R U . . .
H23C H 0.617955 0.817598 0.063417 0.059 Uiso 1 1 calc R U . . .
N2 N 0.53905(4) 0.62579(5) 0.41563(6) 0.01410(12) Uani 1 1 d . . . . .
N3 N 0.65612(4) 0.66615(5) 0.52997(6) 0.01272(12) Uani 1 1 d . . . . .
N4 N 0.65109(4) 0.81637(5) 0.53700(7) 0.01440(13) Uani 1 1 d . . . . .
N1 N 0.55636(4) 0.73300(5) 0.57165(7) 0.01542(13) Uani 1 1 d . . . . .
N5 N 0.65022(6) 0.64594(9) 0.11088(10) 0.0347(3) Uani 1 1 d . . . . .
O2 O 0.60238(4) 0.73739(4) 0.34905(6) 0.01614(12) Uani 1 1 d . . . . .
O1 O 0.53317(5) 0.73759(6) 0.62945(7) 0.02554(17) Uani 1 1 d . . . . .
Cl1 Cl 0.49201(2) 0.81613(2) 0.37802(2) 0.01906(4) Uani 1 1 d . . . . .
Ru1 Ru 0.58056(2) 0.73349(2) 0.46840(2) 0.01245(2) Uani 1 1 d . . . . .
P1 P 0.67593(2) 0.63946(2) 0.82425(2) 0.01648(4) Uani 1 1 d . . . . .
F1 F 0.61151(4) 0.66868(5) 0.83090(6) 0.02856(15) Uani 1 1 d . . . . .
F2 F 0.68288(5) 0.71963(5) 0.77448(8) 0.0356(2) Uani 1 1 d . . . . .
F3 F 0.71603(4) 0.67093(7) 0.93750(7) 0.0413(2) Uani 1 1 d . . . . .
F4 F 0.73957(4) 0.60839(5) 0.81675(6) 0.02812(15) Uani 1 1 d . . . . .
F5 F 0.66747(5) 0.55732(5) 0.87007(8) 0.0372(2) Uani 1 1 d . . . . .
F6 F 0.63476(4) 0.60719(5) 0.70976(6) 0.02900(16) Uani 1 1 d . . . . .
H2A H 0.5774(11) 0.7602(12) 0.3065(17) 0.035(5) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.3393(12) . ?
C1 C2 1.3870(14) . ?
C1 H1 0.95 . ?
C2 C3 1.3834(15) . ?
C2 H2 0.95 . ?
C3 C4 1.3919(14) . ?
C3 H3 0.95 . ?
C4 C5 1.3873(13) . ?
C4 H4 0.95 . ?
C5 N2 1.3679(12) . ?
C5 C6 1.4784(12) . ?
C6 N3 1.3432(12) . ?
C6 C7 1.3838(13) . ?
C7 C8 1.4061(13) . ?
C7 H7 0.95 . ?
C8 C9 1.4047(13) . ?
C8 C16 1.4834(13) . ?
C16 C21' 1.380(8) . ?
C16 C21 1.393(6) . ?
C16 C17 1.411(2) . ?
C16 C17' 1.429(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.95 . ?
C18 C19 1.390(5) . ?
C18 H18 0.95 . ?
C19 C20 1.375(6) . ?
C19 H19 0.95 . ?
C20 C21 1.398(6) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C17' C18' 1.390(4) . ?
C17' H17' 0.95 . ?
C18' C19' 1.389(6) . ?
C18' H18' 0.95 . ?
C19' C20' 1.354(9) . ?
C19' H19' 0.95 . ?
C20' C21' 1.388(10) . ?
C20' H20' 0.95 . ?
C21' H21' 0.95 . ?
C9 C10 1.3883(13) . ?
C9 H9 0.95 . ?
C10 N3 1.3420(11) . ?
C10 C11 1.4799(13) . ?
C11 N4 1.3644(12) . ?
C11 C12 1.3849(13) . ?
C12 C13 1.3933(14) . ?
C12 H12 0.95 . ?
C13 C14 1.3830(16) . ?
C13 H13 0.95 . ?
C14 C15 1.3903(15) . ?
C14 H14 0.95 . ?
C15 N4 1.3391(13) . ?
C15 H15 0.95 . ?
C22 N5 1.141(2) . ?
C22 C23 1.458(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
N2 Ru1 2.0881(8) . ?
N3 Ru1 1.9756(8) . ?
N4 Ru1 2.0849(8) . ?
N1 O1 1.1469(12) . ?
N1 Ru1 1.7632(9) . ?
O2 Ru1 1.9499(8) . ?
O2 H2A 0.75(2) . ?
Cl1 Ru1 2.3890(2) . ?
P1 F3 1.5859(9) . ?
P1 F2 1.5930(9) . ?
P1 F4 1.6024(8) . ?
P1 F1 1.6034(8) . ?
P1 F5 1.6062(9) . ?
P1 F6 1.6085(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 121.56(9) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.06(9) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.68(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.00(9) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N2 C5 C4 120.70(8) . . ?
N2 C5 C6 115.76(8) . . ?
C4 C5 C6 123.54(8) . . ?
N3 C6 C7 119.48(8) . . ?
N3 C6 C5 113.53(8) . . ?
C7 C6 C5 126.99(8) . . ?
C6 C7 C8 119.59(8) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 118.70(8) . . ?
C9 C8 C16 120.97(8) . . ?
C7 C8 C16 120.33(8) . . ?
C21 C16 C17 117.5(3) . . ?
C21' C16 C17' 118.0(4) . . ?
C21' C16 C8 121.4(4) . . ?
C21 C16 C8 122.1(3) . . ?
C17 C16 C8 119.63(11) . . ?
C17' C16 C8 119.70(14) . . ?
C18 C17 C16 120.28(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C16 C21 C20 122.4(5) . . ?
C16 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C18' C17' C16 120.8(2) . . ?
C18' C17' H17' 119.6 . . ?
C16 C17' H17' 119.6 . . ?
C19' C18' C17' 120.4(3) . . ?
C19' C18' H18' 119.8 . . ?
C17' C18' H18' 119.8 . . ?
C20' C19' C18' 116.7(6) . . ?
C20' C19' H19' 121.6 . . ?
C18' C19' H19' 121.6 . . ?
C19' C20' C21' 125.5(9) . . ?
C19' C20' H20' 117.2 . . ?
C21' C20' H20' 117.2 . . ?
C16 C21' C20' 117.9(8) . . ?
C16 C21' H21' 121.1 . . ?
C20' C21' H21' 121.1 . . ?
C10 C9 C8 119.35(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N3 C10 C9 119.57(8) . . ?
N3 C10 C11 113.61(8) . . ?
C9 C10 C11 126.82(8) . . ?
N4 C11 C12 121.03(9) . . ?
N4 C11 C10 115.50(8) . . ?
C12 C11 C10 123.46(8) . . ?
C11 C12 C13 118.80(9) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.76(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.92(9) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N4 C15 C14 121.52(9) . . ?
N4 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N5 C22 C23 179.24(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 N2 C5 120.01(8) . . ?
C1 N2 Ru1 127.61(7) . . ?
C5 N2 Ru1 112.32(6) . . ?
C10 N3 C6 123.22(8) . . ?
C10 N3 Ru1 118.39(6) . . ?
C6 N3 Ru1 118.39(6) . . ?
C15 N4 C11 119.95(8) . . ?
C15 N4 Ru1 127.30(7) . . ?
C11 N4 Ru1 112.73(6) . . ?
O1 N1 Ru1 170.57(8) . . ?
Ru1 O2 H2A 109.3(17) . . ?
N1 Ru1 O2 176.41(3) . . ?
N1 Ru1 N3 98.56(4) . . ?
O2 Ru1 N3 85.00(3) . . ?
N1 Ru1 N4 93.72(4) . . ?
O2 Ru1 N4 87.39(3) . . ?
N3 Ru1 N4 79.76(3) . . ?
N1 Ru1 N2 92.29(4) . . ?
O2 Ru1 N2 87.82(3) . . ?
N3 Ru1 N2 79.85(3) . . ?
N4 Ru1 N2 159.38(3) . . ?
N1 Ru1 Cl1 87.67(3) . . ?
O2 Ru1 Cl1 88.77(2) . . ?
N3 Ru1 Cl1 173.77(2) . . ?
N4 Ru1 Cl1 99.78(2) . . ?
N2 Ru1 Cl1 100.16(2) . . ?
F3 P1 F2 91.53(6) . . ?
F3 P1 F4 90.64(5) . . ?
F2 P1 F4 90.23(5) . . ?
F3 P1 F1 90.19(5) . . ?
F2 P1 F1 90.73(5) . . ?
F4 P1 F1 178.71(5) . . ?
F3 P1 F5 90.66(6) . . ?
F2 P1 F5 177.81(6) . . ?
F4 P1 F5 89.65(5) . . ?
F1 P1 F5 89.36(5) . . ?
F3 P1 F6 179.45(6) . . ?
F2 P1 F6 88.85(5) . . ?
F4 P1 F6 89.75(5) . . ?
F1 P1 F6 89.41(5) . . ?
F5 P1 F6 88.96(5) . . ?

