# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_tol_et_cl
_database_code_depnum_ccdc_archive 'CCDC 1475876'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 Cl N2 P Ru'
_chemical_formula_sum            'C30 H42 Cl N2 P Ru'
_chemical_formula_weight         598.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.890(3)
_cell_length_b                   36.718(9)
_cell_length_c                   8.509(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.639(7)
_cell_angle_gamma                90
_cell_volume                     2830.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5461
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      30.1

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26013
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8183
_reflns_number_gt                6453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8183
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.59348(2) 0.10288(2) 0.76539(2) 0.01158(5) Uani 1 1 d . . . . .
Cl1 Cl 0.60895(6) 0.09095(2) 0.49131(7) 0.01607(12) Uani 1 1 d . . . . .
P1 P 0.40916(7) 0.16128(2) 0.58615(7) 0.01279(12) Uani 1 1 d . . . . .
N1 N 0.3699(2) 0.12124(5) 0.6303(2) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.5828(2) 0.16051(5) 0.7097(3) 0.0149(4) Uani 1 1 d . . . . .
C1 C 0.5407(3) 0.05748(7) 0.8999(3) 0.0162(5) Uani 1 1 d . . . . .
C2 C 0.5552(3) 0.09094(7) 0.9941(3) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.6868(3) 0.11192(6) 1.0433(3) 0.0162(5) Uani 1 1 d . . . . .
C4 C 0.8037(3) 0.10033(7) 0.9935(3) 0.0164(5) Uani 1 1 d . . . . .
C5 C 0.7882(3) 0.06770(7) 0.8989(3) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.6545(3) 0.04634(6) 0.8486(3) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.4003(3) 0.03554(7) 0.8551(3) 0.0231(5) Uani 1 1 d . . . . .
H7A H 0.3841 0.0307 0.9595 0.035 Uiso 1 1 calc R U . . .
H7B H 0.4095 0.0124 0.8029 0.035 Uiso 1 1 calc R U . . .
H7C H 0.3166 0.0493 0.7737 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4271(3) 0.10320(8) 1.0351(3) 0.0234(5) Uani 1 1 d . . . . .
H8A H 0.4248 0.0888 1.1310 0.035 Uiso 1 1 calc R U . . .
H8B H 0.3346 0.0997 0.9342 0.035 Uiso 1 1 calc R U . . .
H8C H 0.4390 0.1290 1.0668 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7052(3) 0.14709(7) 1.1440(3) 0.0254(6) Uani 1 1 d . . . . .
H9A H 0.8080 0.1494 1.2264 0.038 Uiso 1 1 calc R U . . .
H9B H 0.6402 0.1467 1.2058 0.038 Uiso 1 1 calc R U . . .
H9C H 0.6793 0.1678 1.0649 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9398(3) 0.12376(7) 1.0399(4) 0.0249(6) Uani 1 1 d . . . . .
H10A H 1.0092 0.1182 1.1572 0.037 Uiso 1 1 calc R U . . .
H10B H 0.9118 0.1495 1.0323 0.037 Uiso 1 1 calc R U . . .
H10C H 0.9867 0.1188 0.9602 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9098(3) 0.05427(8) 0.8485(4) 0.0260(6) Uani 1 1 d . . . . .
H11A H 0.9339 0.0290 0.8861 0.039 Uiso 1 1 calc R U . . .
H11B H 0.9976 0.0695 0.9031 0.039 Uiso 1 1 calc R U . . .
H11C H 0.8767 0.0556 0.7235 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6370(3) 0.01316(7) 0.7375(3) 0.0235(5) Uani 1 1 d . . . . .
H12A H 0.6939 -0.0071 0.8083 0.035 Uiso 1 1 calc R U . . .
H12B H 0.6733 0.0186 0.6485 0.035 Uiso 1 1 calc R U . . .
H12C H 0.5325 0.0064 0.6834 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2390(2) 0.10152(6) 0.5415(3) 0.0132(4) Uani 1 1 d . . . . .
C14 C 0.1067(3) 0.11094(7) 0.5550(3) 0.0172(5) Uani 1 1 d . . . . .
H14A H 0.1031 0.1322 0.6167 0.021 Uiso 1 1 calc R U . . .
C15 C -0.0193(3) 0.08964(7) 0.4797(3) 0.0183(5) Uani 1 1 d . . . . .
H15A H -0.1080 0.0969 0.4891 0.022 Uiso 1 1 calc R U . . .
C16 C -0.0180(3) 0.05783(7) 0.3905(3) 0.0168(5) Uani 1 1 d . . . . .
C17 C 0.1128(3) 0.04920(7) 0.3736(3) 0.0186(5) Uani 1 1 d . . . . .
H17A H 0.1157 0.0281 0.3103 0.022 Uiso 1 1 calc R U . . .
C18 C 0.2393(3) 0.07054(7) 0.4465(3) 0.0174(5) Uani 1 1 d . . . . .
H18A H 0.3263 0.0640 0.4315 0.021 Uiso 1 1 calc R U . . .
C19 C -0.1494(3) 0.03311(7) 0.3218(3) 0.0221(5) Uani 1 1 d . . . . .
H19A H -0.1639 0.0249 0.2066 0.033 Uiso 1 1 calc R U . . .
H19B H -0.2373 0.0463 0.3163 0.033 Uiso 1 1 calc R U . . .
H19C H -0.1329 0.0120 0.3976 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6866(3) 0.18660(6) 0.7060(3) 0.0146(4) Uani 1 1 d . . . . .
C21 C 0.6750(3) 0.22322(7) 0.7449(3) 0.0202(5) Uani 1 1 d . . . . .
H21A H 0.5990 0.2305 0.7798 0.024 Uiso 1 1 calc R U . . .
C22 C 0.7733(3) 0.24919(7) 0.7332(3) 0.0226(5) Uani 1 1 d . . . . .
H22A H 0.7615 0.2739 0.7578 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8880(3) 0.23974(7) 0.6866(3) 0.0215(5) Uani 1 1 d . . . . .
C24 C 0.9025(3) 0.20309(7) 0.6546(4) 0.0233(6) Uani 1 1 d . . . . .
H24A H 0.9820 0.1958 0.6259 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8041(3) 0.17675(7) 0.6633(3) 0.0203(5) Uani 1 1 d . . . . .
H25A H 0.8171 0.1520 0.6401 0.024 Uiso 1 1 calc R U . . .
C26 C 0.9927(3) 0.26822(8) 0.6711(4) 0.0304(6) Uani 1 1 d . . . . .
H26A H 1.0278 0.2837 0.7736 0.046 Uiso 1 1 calc R U . . .
H26B H 0.9410 0.2832 0.5694 0.046 Uiso 1 1 calc R U . . .
H26C H 1.0770 0.2562 0.6604 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3051(3) 0.19724(7) 0.6339(3) 0.0167(5) Uani 1 1 d . . . . .
H27A H 0.3380 0.2211 0.6079 0.020 Uiso 1 1 calc R U . . .
H27B H 0.1992 0.1944 0.5589 0.020 Uiso 1 1 calc R U . . .
C28 C 0.3241(3) 0.19687(7) 0.8216(3) 0.0199(5) Uani 1 1 d . . . . .
H28A H 0.2637 0.2162 0.8401 0.030 Uiso 1 1 calc R U . . .
H28B H 0.4281 0.2010 0.8963 0.030 Uiso 1 1 calc R U . . .
H28C H 0.2926 0.1732 0.8484 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3644(3) 0.16693(7) 0.3592(3) 0.0191(5) Uani 1 1 d . . . . .
H29A H 0.4051 0.1459 0.3199 0.023 Uiso 1 1 calc R U . . .
H29B H 0.2557 0.1661 0.2973 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4201(3) 0.20171(8) 0.3067(3) 0.0255(6) Uani 1 1 d . . . . .
H30A H 0.3853 0.2025 0.1815 0.038 Uiso 1 1 calc R U . . .
H30B H 0.5283 0.2020 0.3586 0.038 Uiso 1 1 calc R U . . .
H30C H 0.3825 0.2229 0.3464 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.151(2) . ?
Ru1 N2 2.161(2) . ?
Ru1 C2 2.171(2) . ?
Ru1 C3 2.191(2) . ?
Ru1 C6 2.198(2) . ?
Ru1 C1 2.201(2) . ?
Ru1 C4 2.205(2) . ?
Ru1 C5 2.217(2) . ?
Ru1 Cl1 2.4372(8) . ?
Ru1 P1 2.8315(8) . ?
P1 N1 1.603(2) . ?
P1 N2 1.615(2) . ?
P1 C29 1.812(2) . ?
P1 C27 1.817(2) . ?
N1 C13 1.409(3) . ?
N2 C20 1.414(3) . ?
C1 C6 1.421(3) . ?
C1 C2 1.442(3) . ?
C1 C7 1.515(3) . ?
C2 C3 1.423(3) . ?
C2 C8 1.511(3) . ?
C3 C4 1.445(3) . ?
C3 C9 1.520(3) . ?
C4 C5 1.417(3) . ?
C4 C10 1.511(3) . ?
C5 C6 1.446(3) . ?
C5 C11 1.512(3) . ?
C6 C12 1.509(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.396(3) . ?
C13 C14 1.402(3) . ?
C14 C15 1.391(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(3) . ?
C16 C19 1.498(3) . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.397(3) . ?
C20 C21 1.401(3) . ?
C21 C22 1.393(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C26 1.514(4) . ?
C24 C25 1.395(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.531(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 68.08(7) . . ?
N1 Ru1 C2 91.78(8) . . ?
N2 Ru1 C2 112.54(8) . . ?
N1 Ru1 C3 115.29(8) . . ?
N2 Ru1 C3 92.90(8) . . ?
C2 Ru1 C3 38.08(9) . . ?
N1 Ru1 C6 123.97(8) . . ?
N2 Ru1 C6 167.94(8) . . ?
C2 Ru1 C6 69.18(9) . . ?
C3 Ru1 C6 81.54(9) . . ?
N1 Ru1 C1 96.18(8) . . ?
N2 Ru1 C1 148.71(8) . . ?
C2 Ru1 C1 38.52(9) . . ?
C3 Ru1 C1 68.81(9) . . ?
C6 Ru1 C1 37.70(9) . . ?
N1 Ru1 C4 152.64(8) . . ?
N2 Ru1 C4 100.40(8) . . ?
C2 Ru1 C4 69.15(9) . . ?
C3 Ru1 C4 38.39(9) . . ?
C6 Ru1 C4 68.65(9) . . ?
C1 Ru1 C4 81.18(9) . . ?
N1 Ru1 C5 162.21(8) . . ?
N2 Ru1 C5 129.71(9) . . ?
C2 Ru1 C5 81.41(9) . . ?
C3 Ru1 C5 68.39(9) . . ?
C6 Ru1 C5 38.24(9) . . ?
C1 Ru1 C5 68.32(9) . . ?
C4 Ru1 C5 37.38(9) . . ?
N1 Ru1 Cl1 89.45(5) . . ?
N2 Ru1 Cl1 89.01(6) . . ?
C2 Ru1 Cl1 157.19(7) . . ?
C3 Ru1 Cl1 153.99(7) . . ?
C6 Ru1 Cl1 91.38(6) . . ?
C1 Ru1 Cl1 118.73(7) . . ?
C4 Ru1 Cl1 115.84(7) . . ?
C5 Ru1 Cl1 90.61(6) . . ?
N1 Ru1 P1 34.21(5) . . ?
N2 Ru1 P1 34.54(5) . . ?
C2 Ru1 P1 109.26(7) . . ?
C3 Ru1 P1 111.61(6) . . ?
C6 Ru1 P1 157.37(7) . . ?
C1 Ru1 P1 128.17(7) . . ?
C4 Ru1 P1 133.04(7) . . ?
C5 Ru1 P1 163.09(7) . . ?
Cl1 Ru1 P1 83.95(2) . . ?
N1 P1 N2 97.22(10) . . ?
N1 P1 C29 112.09(11) . . ?
N2 P1 C29 115.95(11) . . ?
N1 P1 C27 113.68(11) . . ?
N2 P1 C27 114.63(11) . . ?
C29 P1 C27 103.71(11) . . ?
N1 P1 Ru1 48.97(7) . . ?
N2 P1 Ru1 49.38(7) . . ?
C29 P1 Ru1 119.34(8) . . ?
C27 P1 Ru1 136.86(8) . . ?
C13 N1 P1 127.04(16) . . ?
C13 N1 Ru1 130.67(15) . . ?
P1 N1 Ru1 96.81(9) . . ?
C20 N2 P1 124.44(16) . . ?
C20 N2 Ru1 134.10(15) . . ?
P1 N2 Ru1 96.07(9) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 C7 121.9(2) . . ?
C2 C1 C7 118.1(2) . . ?
C6 C1 Ru1 71.07(13) . . ?
C2 C1 Ru1 69.63(13) . . ?
C7 C1 Ru1 131.02(17) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C8 121.6(2) . . ?
C1 C2 C8 118.4(2) . . ?
C3 C2 Ru1 71.74(13) . . ?
C1 C2 Ru1 71.85(13) . . ?
C8 C2 Ru1 127.62(17) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 C9 120.9(2) . . ?
C4 C3 C9 119.1(2) . . ?
C2 C3 Ru1 70.18(13) . . ?
C4 C3 Ru1 71.30(13) . . ?
C9 C3 Ru1 129.82(17) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C10 120.8(2) . . ?
C3 C4 C10 119.3(2) . . ?
C5 C4 Ru1 71.78(13) . . ?
C3 C4 Ru1 70.31(13) . . ?
C10 C4 Ru1 129.25(17) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 C11 121.3(2) . . ?
C6 C5 C11 118.4(2) . . ?
C4 C5 Ru1 70.84(14) . . ?
C6 C5 Ru1 70.19(13) . . ?
C11 C5 Ru1 132.12(18) . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 C12 121.2(2) . . ?
C5 C6 C12 119.0(2) . . ?
C1 C6 Ru1 71.23(14) . . ?
C5 C6 Ru1 71.57(14) . . ?
C12 C6 Ru1 127.79(17) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.9(2) . . ?
C18 C13 N1 121.0(2) . . ?
C14 C13 N1 121.0(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 117.3(2) . . ?
C17 C16 C19 121.2(2) . . ?
C15 C16 C19 121.5(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.8(2) . . ?
C25 C20 N2 121.2(2) . . ?
C21 C20 N2 121.0(2) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 117.3(2) . . ?
C22 C23 C26 121.2(2) . . ?
C24 C23 C26 121.5(2) . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 112.53(17) . . ?
C28 C27 H27A 109.1 . . ?
P1 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
P1 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 116.42(18) . . ?
C30 C29 H29A 108.2 . . ?
P1 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
P1 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C13 -167.33(19) . . . . ?
C29 P1 N1 C13 -45.5(2) . . . . ?
C27 P1 N1 C13 71.7(2) . . . . ?
Ru1 P1 N1 C13 -155.9(2) . . . . ?
N2 P1 N1 Ru1 -11.47(10) . . . . ?
C29 P1 N1 Ru1 110.36(11) . . . . ?
C27 P1 N1 Ru1 -132.42(10) . . . . ?
N1 P1 N2 C20 168.56(19) . . . . ?
C29 P1 N2 C20 49.7(2) . . . . ?
C27 P1 N2 C20 -71.2(2) . . . . ?
Ru1 P1 N2 C20 157.2(2) . . . . ?
N1 P1 N2 Ru1 11.40(10) . . . . ?
C29 P1 N2 Ru1 -107.50(11) . . . . ?
C27 P1 N2 Ru1 131.63(10) . . . . ?
C6 C1 C2 C3 -3.2(3) . . . . ?
C7 C1 C2 C3 178.2(2) . . . . ?
Ru1 C1 C2 C3 -55.24(19) . . . . ?
C6 C1 C2 C8 175.7(2) . . . . ?
C7 C1 C2 C8 -3.0(3) . . . . ?
Ru1 C1 C2 C8 123.6(2) . . . . ?
C6 C1 C2 Ru1 52.1(2) . . . . ?
C7 C1 C2 Ru1 -126.5(2) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C8 C2 C3 C4 -176.6(2) . . . . ?
Ru1 C2 C3 C4 -53.1(2) . . . . ?
C1 C2 C3 C9 -179.4(2) . . . . ?
C8 C2 C3 C9 1.8(3) . . . . ?
Ru1 C2 C3 C9 125.3(2) . . . . ?
C1 C2 C3 Ru1 55.29(19) . . . . ?
C8 C2 C3 Ru1 -123.5(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C9 C3 C4 C5 -179.8(2) . . . . ?
Ru1 C3 C4 C5 -53.9(2) . . . . ?
C2 C3 C4 C10 177.3(2) . . . . ?
C9 C3 C4 C10 -1.1(3) . . . . ?
Ru1 C3 C4 C10 124.7(2) . . . . ?
C2 C3 C4 Ru1 52.6(2) . . . . ?
C9 C3 C4 Ru1 -125.8(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C10 C4 C5 C6 -177.2(2) . . . . ?
Ru1 C4 C5 C6 -51.8(2) . . . . ?
C3 C4 C5 C11 -178.5(2) . . . . ?
C10 C4 C5 C11 2.9(4) . . . . ?
Ru1 C4 C5 C11 128.3(2) . . . . ?
C3 C4 C5 Ru1 53.24(19) . . . . ?
C10 C4 C5 Ru1 -125.4(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
C7 C1 C6 C5 -178.2(2) . . . . ?
Ru1 C1 C6 C5 54.6(2) . . . . ?
C2 C1 C6 C12 -174.8(2) . . . . ?
C7 C1 C6 C12 3.7(4) . . . . ?
Ru1 C1 C6 C12 -123.4(2) . . . . ?
C2 C1 C6 Ru1 -51.43(19) . . . . ?
C7 C1 C6 Ru1 127.1(2) . . . . ?
C4 C5 C6 C1 -2.4(3) . . . . ?
C11 C5 C6 C1 177.5(2) . . . . ?
Ru1 C5 C6 C1 -54.5(2) . . . . ?
C4 C5 C6 C12 175.7(2) . . . . ?
C11 C5 C6 C12 -4.4(3) . . . . ?
Ru1 C5 C6 C12 123.6(2) . . . . ?
C4 C5 C6 Ru1 52.1(2) . . . . ?
C11 C5 C6 Ru1 -128.0(2) . . . . ?
P1 N1 C13 C18 110.9(2) . . . . ?
Ru1 N1 C13 C18 -36.7(3) . . . . ?
P1 N1 C13 C14 -73.4(3) . . . . ?
Ru1 N1 C13 C14 139.01(19) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
N1 C13 C14 C15 -174.4(2) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 -2.8(4) . . . . ?
C14 C15 C16 C19 174.7(2) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C19 C16 C17 C18 -175.6(2) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C14 C13 C18 C17 -2.3(3) . . . . ?
N1 C13 C18 C17 173.5(2) . . . . ?
P1 N2 C20 C25 -117.0(2) . . . . ?
Ru1 N2 C20 C25 30.5(3) . . . . ?
P1 N2 C20 C21 62.9(3) . . . . ?
Ru1 N2 C20 C21 -149.6(2) . . . . ?
C25 C20 C21 C22 3.0(4) . . . . ?
N2 C20 C21 C22 -176.9(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C21 C22 C23 C26 178.9(3) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C26 C23 C24 C25 -178.0(3) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C21 C20 C25 C24 -2.2(4) . . . . ?
N2 C20 C25 C24 177.8(2) . . . . ?
N1 P1 C27 C28 56.5(2) . . . . ?
N2 P1 C27 C28 -54.1(2) . . . . ?
C29 P1 C27 C28 178.53(18) . . . . ?
Ru1 P1 C27 C28 2.0(2) . . . . ?
N1 P1 C29 C30 -170.32(18) . . . . ?
N2 P1 C29 C30 -59.9(2) . . . . ?
C27 P1 C29 C30 66.6(2) . . . . ?
Ru1 P1 C29 C30 -116.08(18) . . . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.094

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tol_ph_pf6
_database_code_depnum_ccdc_archive 'CCDC 1475877'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 N2 P Ru, F6 P'
_chemical_formula_sum            'C38 H42 F6 N2 P2 Ru'
_chemical_formula_weight         803.74

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.7804(6)
_cell_length_b                   32.185(2)
_cell_length_c                   12.0350(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.2960(10)
_cell_angle_gamma                90
_cell_volume                     3617.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4379
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      29.88

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46296
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.265
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10527
_reflns_number_gt                7940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+4.3736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10527
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24149(2) 0.39685(2) 0.77064(2) 0.01176(6) Uani 1 1 d . . . . .
P1 P 0.42147(7) 0.34581(2) 0.69883(6) 0.01301(14) Uani 1 1 d . . . . .
N1 N 0.2578(2) 0.34050(7) 0.7024(2) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.4465(2) 0.39029(7) 0.7655(2) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.0172(3) 0.40081(9) 0.7843(3) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.0348(3) 0.42586(9) 0.6920(3) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.1472(3) 0.45667(9) 0.7171(2) 0.0159(5) Uani 1 1 d . . . . .
C4 C 0.2394(3) 0.46230(9) 0.8328(2) 0.0151(5) Uani 1 1 d . . . . .
C5 C 0.2342(3) 0.43316(9) 0.9198(2) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.1214(3) 0.40269(9) 0.8960(2) 0.0170(6) Uani 1 1 d . . . . .
C7 C -0.1030(3) 0.36953(10) 0.7606(3) 0.0255(7) Uani 1 1 d . . . . .
H7A H -0.1907 0.3820 0.7095 0.038 Uiso 1 1 calc R U . . .
H7B H -0.1190 0.3613 0.8342 0.038 Uiso 1 1 calc R U . . .
H7C H -0.0775 0.3450 0.7228 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0641(3) 0.42128(10) 0.5702(3) 0.0236(6) Uani 1 1 d . . . . .
H8A H -0.1293 0.4451 0.5515 0.035 Uiso 1 1 calc R U . . .
H8B H -0.1198 0.3956 0.5646 0.035 Uiso 1 1 calc R U . . .
H8C H -0.0077 0.4201 0.5153 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1684(3) 0.48386(10) 0.6211(3) 0.0239(7) Uani 1 1 d . . . . .
H9A H 0.1195 0.5105 0.6206 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1285 0.4699 0.5460 0.036 Uiso 1 1 calc R U . . .
H9C H 0.2709 0.4888 0.6346 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3496(3) 0.49673(9) 0.8585(3) 0.0204(6) Uani 1 1 d . . . . .
H10A H 0.3117 0.5206 0.8084 0.031 Uiso 1 1 calc R U . . .
H10B H 0.4372 0.4868 0.8434 0.031 Uiso 1 1 calc R U . . .
H10C H 0.3713 0.5050 0.9402 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3521(4) 0.43330(10) 1.0345(3) 0.0251(7) Uani 1 1 d . . . . .
H11A H 0.3236 0.4508 1.0905 0.038 Uiso 1 1 calc R U . . .
H11B H 0.4402 0.4443 1.0228 0.038 Uiso 1 1 calc R U . . .
H11C H 0.3689 0.4049 1.0647 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1082(4) 0.37342(10) 0.9897(3) 0.0267(7) Uani 1 1 d . . . . .
H12A H 0.0290 0.3823 1.0184 0.040 Uiso 1 1 calc R U . . .
H12B H 0.1976 0.3736 1.0540 0.040 Uiso 1 1 calc R U . . .
H12C H 0.0895 0.3453 0.9579 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1639(3) 0.30586(9) 0.6633(2) 0.0151(5) Uani 1 1 d . . . . .
C14 C 0.0444(3) 0.30986(9) 0.5664(3) 0.0191(6) Uani 1 1 d . . . . .
H14A H 0.0280 0.3351 0.5234 0.023 Uiso 1 1 calc R U . . .
C15 C -0.0512(3) 0.27702(10) 0.5323(3) 0.0222(6) Uani 1 1 d . . . . .
H15A H -0.1338 0.2802 0.4671 0.027 Uiso 1 1 calc R U . . .
C16 C -0.0274(4) 0.23960(10) 0.5925(3) 0.0246(7) Uani 1 1 d . . . . .
C17 C 0.0947(4) 0.23556(10) 0.6871(3) 0.0287(7) Uani 1 1 d . . . . .
H17A H 0.1134 0.2099 0.7279 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1896(3) 0.26830(9) 0.7229(3) 0.0216(6) Uani 1 1 d . . . . .
H18A H 0.2722 0.2651 0.7882 0.026 Uiso 1 1 calc R U . . .
C19 C -0.1317(4) 0.20382(11) 0.5553(3) 0.0357(9) Uani 1 1 d . . . . .
H19A H -0.2194 0.2137 0.4980 0.054 Uiso 1 1 calc R U . . .
H19B H -0.1551 0.1927 0.6233 0.054 Uiso 1 1 calc R U . . .
H19C H -0.0882 0.1819 0.5206 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5548(3) 0.42040(8) 0.7689(2) 0.0149(5) Uani 1 1 d . . . . .
C21 C 0.5539(3) 0.44310(9) 0.6698(3) 0.0193(6) Uani 1 1 d . . . . .
H21A H 0.4831 0.4377 0.5980 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6566(3) 0.47374(10) 0.6762(3) 0.0247(7) Uani 1 1 d . . . . .
H22A H 0.6546 0.4890 0.6081 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7616(3) 0.48252(9) 0.7796(3) 0.0237(6) Uani 1 1 d . . . . .
C24 C 0.7614(3) 0.45964(9) 0.8782(3) 0.0229(7) Uani 1 1 d . . . . .
H24A H 0.8326 0.4650 0.9500 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6592(3) 0.42914(9) 0.8734(3) 0.0178(6) Uani 1 1 d . . . . .
H25A H 0.6605 0.4142 0.9417 0.021 Uiso 1 1 calc R U . . .
C26 C 0.8728(4) 0.51581(11) 0.7866(4) 0.0345(8) Uani 1 1 d . . . . .
H26A H 0.8745 0.5231 0.7080 0.052 Uiso 1 1 calc R U . . .
H26B H 0.9672 0.5055 0.8318 0.052 Uiso 1 1 calc R U . . .
H26C H 0.8488 0.5405 0.8246 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4358(3) 0.34910(8) 0.5542(2) 0.0146(5) Uani 1 1 d . . . . .
C28 C 0.3224(3) 0.36598(9) 0.4653(3) 0.0191(6) Uani 1 1 d . . . . .
H28A H 0.2338 0.3719 0.4792 0.023 Uiso 1 1 calc R U . . .
C29 C 0.3394(4) 0.37401(10) 0.3570(3) 0.0248(7) Uani 1 1 d . . . . .
H29A H 0.2619 0.3849 0.2962 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4700(4) 0.36613(11) 0.3375(3) 0.0289(7) Uani 1 1 d . . . . .
H30A H 0.4824 0.3724 0.2640 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5818(4) 0.34922(11) 0.4243(3) 0.0267(7) Uani 1 1 d . . . . .
H31A H 0.6705 0.3437 0.4100 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5653(3) 0.34031(10) 0.5324(3) 0.0197(6) Uani 1 1 d . . . . .
H32A H 0.6420 0.3282 0.5915 0.024 Uiso 1 1 calc R U . . .
C33 C 0.5447(3) 0.30645(9) 0.7726(2) 0.0164(5) Uani 1 1 d . . . . .
C34 C 0.6350(3) 0.31371(9) 0.8846(3) 0.0204(6) Uani 1 1 d . . . . .
H34A H 0.6317 0.3396 0.9215 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7294(4) 0.28318(10) 0.9423(3) 0.0268(7) Uani 1 1 d . . . . .
H35A H 0.7925 0.2885 1.0178 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7319(4) 0.24494(10) 0.8902(3) 0.0283(7) Uani 1 1 d . . . . .
H36A H 0.7967 0.2241 0.9301 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6400(4) 0.23701(10) 0.7797(3) 0.0289(7) Uani 1 1 d . . . . .
H37A H 0.6407 0.2106 0.7448 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5475(3) 0.26760(9) 0.7206(3) 0.0233(6) Uani 1 1 d . . . . .
H38A H 0.4856 0.2623 0.6446 0.028 Uiso 1 1 calc R U . . .
P2 P 0.35187(8) 0.11882(3) 0.72566(7) 0.01859(16) Uani 1 1 d . . . . .
F1 F 0.2761(2) 0.08868(6) 0.79486(17) 0.0324(5) Uani 1 1 d . . . . .
F2 F 0.3430(2) 0.15582(6) 0.81205(17) 0.0306(4) Uani 1 1 d . . . . .
F3 F 0.4271(3) 0.14940(7) 0.6580(2) 0.0466(6) Uani 1 1 d . . . . .
F4 F 0.3627(2) 0.08173(6) 0.64029(17) 0.0300(4) Uani 1 1 d . . . . .
F5 F 0.1980(2) 0.13131(7) 0.64037(17) 0.0383(5) Uani 1 1 d . . . . .
F6 F 0.5050(2) 0.10587(7) 0.81208(19) 0.0413(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.017(2) . ?
Ru1 N2 2.036(2) . ?
Ru1 C3 2.149(3) . ?
Ru1 C5 2.161(3) . ?
Ru1 C2 2.171(3) . ?
Ru1 C6 2.179(3) . ?
Ru1 C4 2.237(3) . ?
Ru1 C1 2.251(3) . ?
Ru1 P1 2.7294(7) . ?
P1 N1 1.623(2) . ?
P1 N2 1.624(2) . ?
P1 C27 1.791(3) . ?
P1 C33 1.791(3) . ?
N1 C13 1.432(3) . ?
N2 C20 1.427(3) . ?
C1 C2 1.424(4) . ?
C1 C6 1.426(4) . ?
C1 C7 1.510(4) . ?
C2 C3 1.444(4) . ?
C2 C8 1.505(4) . ?
C3 C4 1.427(4) . ?
C3 C9 1.512(4) . ?
C4 C5 1.418(4) . ?
C4 C10 1.512(4) . ?
C5 C6 1.440(4) . ?
C5 C11 1.513(4) . ?
C6 C12 1.504(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.390(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.390(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C19 1.515(4) . ?
C17 C18 1.386(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.392(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.393(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.397(5) . ?
C23 C26 1.511(4) . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.397(4) . ?
C27 C28 1.402(4) . ?
C28 C29 1.386(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(4) . ?
C33 C38 1.402(4) . ?
C34 C35 1.385(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
P2 F3 1.590(2) . ?
P2 F1 1.597(2) . ?
P2 F4 1.5990(19) . ?
P2 F2 1.6002(19) . ?
P2 F5 1.601(2) . ?
P2 F6 1.604(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 72.33(9) . . ?
N1 Ru1 C3 139.68(10) . . ?
N2 Ru1 C3 115.00(10) . . ?
N1 Ru1 C5 148.30(10) . . ?
N2 Ru1 C5 110.95(10) . . ?
C3 Ru1 C5 69.34(11) . . ?
N1 Ru1 C2 112.65(10) . . ?
N2 Ru1 C2 146.01(10) . . ?
C3 Ru1 C2 39.05(10) . . ?
C5 Ru1 C2 82.71(11) . . ?
N1 Ru1 C6 118.94(10) . . ?
N2 Ru1 C6 140.27(10) . . ?
C3 Ru1 C6 81.86(11) . . ?
C5 Ru1 C6 38.76(11) . . ?
C2 Ru1 C6 68.95(11) . . ?
N1 Ru1 C4 172.98(10) . . ?
N2 Ru1 C4 102.42(9) . . ?
C3 Ru1 C4 37.90(10) . . ?
C5 Ru1 C4 37.56(10) . . ?
C2 Ru1 C4 68.96(10) . . ?
C6 Ru1 C4 68.08(11) . . ?
N1 Ru1 C1 106.10(10) . . ?
N2 Ru1 C1 176.43(10) . . ?
C3 Ru1 C1 68.32(11) . . ?
C5 Ru1 C1 68.60(11) . . ?
C2 Ru1 C1 37.50(11) . . ?
C6 Ru1 C1 37.51(11) . . ?
C4 Ru1 C1 79.41(10) . . ?
N1 Ru1 P1 36.22(7) . . ?
N2 Ru1 P1 36.29(6) . . ?
C3 Ru1 P1 134.76(8) . . ?
C5 Ru1 P1 140.56(8) . . ?
C2 Ru1 P1 136.49(8) . . ?
C6 Ru1 P1 143.38(8) . . ?
C4 Ru1 P1 138.03(7) . . ?
C1 Ru1 P1 142.31(8) . . ?
N1 P1 N2 94.87(12) . . ?
N1 P1 C27 113.26(13) . . ?
N2 P1 C27 112.59(13) . . ?
N1 P1 C33 115.86(13) . . ?
N2 P1 C33 113.47(13) . . ?
C27 P1 C33 106.73(13) . . ?
N1 P1 Ru1 47.23(8) . . ?
N2 P1 Ru1 47.90(8) . . ?
C27 P1 Ru1 121.11(9) . . ?
C33 P1 Ru1 132.15(10) . . ?
C13 N1 P1 127.90(19) . . ?
C13 N1 Ru1 135.52(18) . . ?
P1 N1 Ru1 96.54(11) . . ?
C20 N2 P1 127.91(19) . . ?
C20 N2 Ru1 131.17(18) . . ?
P1 N2 Ru1 95.81(11) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 C7 119.9(3) . . ?
C6 C1 C7 120.3(3) . . ?
C2 C1 Ru1 68.20(15) . . ?
C6 C1 Ru1 68.48(15) . . ?
C7 C1 Ru1 132.0(2) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C8 120.8(3) . . ?
C3 C2 C8 120.0(3) . . ?
C1 C2 Ru1 74.30(16) . . ?
C3 C2 Ru1 69.65(15) . . ?
C8 C2 Ru1 128.9(2) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 C9 118.8(3) . . ?
C2 C3 C9 120.4(3) . . ?
C4 C3 Ru1 74.40(16) . . ?
C2 C3 Ru1 71.31(16) . . ?
C9 C3 Ru1 127.1(2) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C10 120.9(3) . . ?
C3 C4 C10 119.8(3) . . ?
C5 C4 Ru1 68.28(15) . . ?
C3 C4 Ru1 67.70(15) . . ?
C10 C4 Ru1 132.94(19) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C11 119.2(3) . . ?
C6 C5 C11 121.0(3) . . ?
C4 C5 Ru1 74.15(16) . . ?
C6 C5 Ru1 71.30(16) . . ?
C11 C5 Ru1 123.7(2) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 C12 118.9(3) . . ?
C5 C6 C12 120.6(3) . . ?
C1 C6 Ru1 74.01(16) . . ?
C5 C6 Ru1 69.95(15) . . ?
C12 C6 Ru1 130.5(2) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.4(3) . . ?
C18 C13 N1 120.5(3) . . ?
C14 C13 N1 120.0(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 C19 120.8(3) . . ?
C17 C16 C19 120.7(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 N2 120.1(3) . . ?
C21 C20 N2 121.0(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 117.9(3) . . ?
C22 C23 C26 121.5(3) . . ?
C24 C23 C26 120.6(3) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.4(3) . . ?
C32 C27 P1 120.6(2) . . ?
C28 C27 P1 119.5(2) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C34 C33 C38 119.4(3) . . ?
C34 C33 P1 120.0(2) . . ?
C38 C33 P1 120.6(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
F3 P2 F1 179.13(12) . . ?
F3 P2 F4 90.23(12) . . ?
F1 P2 F4 90.64(11) . . ?
F3 P2 F2 89.71(11) . . ?
F1 P2 F2 89.42(11) . . ?
F4 P2 F2 179.30(12) . . ?
F3 P2 F5 90.37(14) . . ?
F1 P2 F5 89.62(12) . . ?
F4 P2 F5 90.27(11) . . ?
F2 P2 F5 90.42(12) . . ?
F3 P2 F6 90.43(14) . . ?
F1 P2 F6 89.58(12) . . ?
F4 P2 F6 89.71(11) . . ?
F2 P2 F6 89.59(12) . . ?
F5 P2 F6 179.20(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C13 -176.2(2) . . . . ?
C27 P1 N1 C13 66.6(3) . . . . ?
C33 P1 N1 C13 -57.2(3) . . . . ?
Ru1 P1 N1 C13 178.2(3) . . . . ?
N2 P1 N1 Ru1 5.53(12) . . . . ?
C27 P1 N1 Ru1 -111.62(12) . . . . ?
C33 P1 N1 Ru1 124.57(13) . . . . ?
N1 P1 N2 C20 -162.1(2) . . . . ?
C27 P1 N2 C20 -44.4(3) . . . . ?
C33 P1 N2 C20 77.0(3) . . . . ?
Ru1 P1 N2 C20 -156.6(3) . . . . ?
N1 P1 N2 Ru1 -5.47(12) . . . . ?
C27 P1 N2 Ru1 112.22(12) . . . . ?
C33 P1 N2 Ru1 -126.42(12) . . . . ?
C6 C1 C2 C3 -8.2(4) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
Ru1 C1 C2 C3 -55.2(2) . . . . ?
C6 C1 C2 C8 173.4(3) . . . . ?
C7 C1 C2 C8 -0.7(4) . . . . ?
Ru1 C1 C2 C8 126.3(3) . . . . ?
C6 C1 C2 Ru1 47.1(2) . . . . ?
C7 C1 C2 Ru1 -127.0(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C8 C2 C3 C4 178.1(3) . . . . ?
Ru1 C2 C3 C4 -57.8(2) . . . . ?
C1 C2 C3 C9 -179.8(3) . . . . ?
C8 C2 C3 C9 -1.3(4) . . . . ?
Ru1 C2 C3 C9 122.7(3) . . . . ?
C1 C2 C3 Ru1 57.5(2) . . . . ?
C8 C2 C3 Ru1 -124.0(3) . . . . ?
C2 C3 C4 C5 9.6(4) . . . . ?
C9 C3 C4 C5 -170.9(3) . . . . ?
Ru1 C3 C4 C5 -46.7(2) . . . . ?
C2 C3 C4 C10 -175.8(3) . . . . ?
C9 C3 C4 C10 3.7(4) . . . . ?
Ru1 C3 C4 C10 127.8(2) . . . . ?
C2 C3 C4 Ru1 56.4(2) . . . . ?
C9 C3 C4 Ru1 -124.1(3) . . . . ?
C3 C4 C5 C6 -10.4(4) . . . . ?
C10 C4 C5 C6 175.1(2) . . . . ?
Ru1 C4 C5 C6 -56.8(2) . . . . ?
C3 C4 C5 C11 166.7(3) . . . . ?
C10 C4 C5 C11 -7.9(4) . . . . ?
Ru1 C4 C5 C11 120.2(3) . . . . ?
C3 C4 C5 Ru1 46.5(2) . . . . ?
C10 C4 C5 Ru1 -128.0(2) . . . . ?
C2 C1 C6 C5 7.4(4) . . . . ?
C7 C1 C6 C5 -178.5(3) . . . . ?
Ru1 C1 C6 C5 54.4(2) . . . . ?
C2 C1 C6 C12 -174.8(3) . . . . ?
C7 C1 C6 C12 -0.7(4) . . . . ?
Ru1 C1 C6 C12 -127.8(3) . . . . ?
C2 C1 C6 Ru1 -47.0(2) . . . . ?
C7 C1 C6 Ru1 127.1(3) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C11 C5 C6 C1 -175.0(3) . . . . ?
Ru1 C5 C6 C1 -56.3(2) . . . . ?
C4 C5 C6 C12 -175.8(3) . . . . ?
C11 C5 C6 C12 7.2(4) . . . . ?
Ru1 C5 C6 C12 125.9(3) . . . . ?
C4 C5 C6 Ru1 58.2(2) . . . . ?
C11 C5 C6 Ru1 -118.7(3) . . . . ?
P1 N1 C13 C18 69.8(3) . . . . ?
Ru1 N1 C13 C18 -112.8(3) . . . . ?
P1 N1 C13 C14 -111.5(3) . . . . ?
Ru1 N1 C13 C14 66.0(4) . . . . ?
C18 C13 C14 C15 2.4(4) . . . . ?
N1 C13 C14 C15 -176.4(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C16 C19 179.9(3) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C19 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C14 C13 C18 C17 -1.4(5) . . . . ?
N1 C13 C18 C17 177.3(3) . . . . ?
P1 N2 C20 C25 -114.1(3) . . . . ?
Ru1 N2 C20 C25 97.5(3) . . . . ?
P1 N2 C20 C21 69.4(3) . . . . ?
Ru1 N2 C20 C21 -79.0(3) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
N2 C20 C21 C22 176.9(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C21 C22 C23 C26 -179.9(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C26 C23 C24 C25 179.5(3) . . . . ?
C23 C24 C25 C20 0.7(5) . . . . ?
C21 C20 C25 C24 -0.8(4) . . . . ?
N2 C20 C25 C24 -177.3(3) . . . . ?
N1 P1 C27 C32 -159.2(2) . . . . ?
N2 P1 C27 C32 94.6(3) . . . . ?
C33 P1 C27 C32 -30.5(3) . . . . ?
Ru1 P1 C27 C32 148.0(2) . . . . ?
N1 P1 C27 C28 29.5(3) . . . . ?
N2 P1 C27 C28 -76.7(3) . . . . ?
C33 P1 C27 C28 158.2(2) . . . . ?
Ru1 P1 C27 C28 -23.4(3) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
P1 C27 C28 C29 171.1(2) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C28 C29 C30 C31 1.9(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C27 -1.1(5) . . . . ?
C28 C27 C32 C31 1.5(4) . . . . ?
P1 C27 C32 C31 -169.8(2) . . . . ?
N1 P1 C33 C34 -98.8(3) . . . . ?
N2 P1 C33 C34 9.4(3) . . . . ?
C27 P1 C33 C34 134.0(2) . . . . ?
Ru1 P1 C33 C34 -44.2(3) . . . . ?
N1 P1 C33 C38 78.5(3) . . . . ?
N2 P1 C33 C38 -173.2(2) . . . . ?
C27 P1 C33 C38 -48.6(3) . . . . ?
Ru1 P1 C33 C38 133.1(2) . . . . ?
C38 C33 C34 C35 2.0(5) . . . . ?
P1 C33 C34 C35 179.4(2) . . . . ?
C33 C34 C35 C36 -1.7(5) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C37 C38 C33 -0.9(5) . . . . ?
C34 C33 C38 C37 -0.7(5) . . . . ?
P1 C33 C38 C37 -178.0(3) . . . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tol_et_bf4
_database_code_depnum_ccdc_archive 'CCDC 1475878'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 N2 P Ru, B F4'
_chemical_formula_sum            'C30 H42 B F4 N2 P Ru'
_chemical_formula_weight         649.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   25.9645(3)
_cell_length_b                   9.96760(10)
_cell_length_c                   23.1951(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.5526(6)
_cell_angle_gamma                90
_cell_volume                     5963.76(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4248
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      29.45

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74134
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8695
_reflns_number_gt                8146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8695
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14313(2) 0.34081(2) 0.11208(2) 0.00895(3) Uani 1 1 d . . . . .
N1 N 0.22067(4) 0.39503(10) 0.12530(4) 0.01201(17) Uani 1 1 d . . . . .
N2 N 0.14681(4) 0.54243(11) 0.11322(4) 0.01257(18) Uani 1 1 d . . . . .
P1 P 0.20950(2) 0.55623(3) 0.11971(2) 0.01065(6) Uani 1 1 d . . . . .
C1 C 0.13631(4) 0.11335(12) 0.11388(5) 0.0135(2) Uani 1 1 d . . . . .
C2 C 0.12555(5) 0.16424(11) 0.05647(5) 0.0132(2) Uani 1 1 d . . . . .
C3 C 0.08679(4) 0.26738(12) 0.04473(5) 0.0125(2) Uani 1 1 d . . . . .
C4 C 0.05801(4) 0.31394(12) 0.08961(5) 0.0125(2) Uani 1 1 d . . . . .
C5 C 0.07338(4) 0.27490(12) 0.14787(5) 0.0133(2) Uani 1 1 d . . . . .
C6 C 0.11333(5) 0.17524(12) 0.16015(5) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.17231(5) -0.00402(13) 0.12777(6) 0.0200(2) Uani 1 1 d . . . . .
H7A H 0.1541 -0.0746 0.1467 0.030 Uiso 1 1 calc R U . . .
H7B H 0.2026 0.0254 0.1538 0.030 Uiso 1 1 calc R U . . .
H7C H 0.1837 -0.0390 0.0918 0.030 Uiso 1 1 calc R U . . .
C8 C 0.15322(5) 0.11184(15) 0.00736(6) 0.0209(2) Uani 1 1 d . . . . .
H8A H 0.1289 0.0599 -0.0194 0.031 Uiso 1 1 calc R U . . .
H8B H 0.1821 0.0542 0.0230 0.031 Uiso 1 1 calc R U . . .
H8C H 0.1666 0.1874 -0.0135 0.031 Uiso 1 1 calc R U . . .
C9 C 0.07597(5) 0.32728(14) -0.01513(5) 0.0193(2) Uani 1 1 d . . . . .
H9A H 0.0445 0.2869 -0.0352 0.029 Uiso 1 1 calc R U . . .
H9B H 0.1053 0.3095 -0.0371 0.029 Uiso 1 1 calc R U . . .
H9C H 0.0711 0.4244 -0.0119 0.029 Uiso 1 1 calc R U . . .
C10 C 0.01447(5) 0.41287(14) 0.07567(6) 0.0182(2) Uani 1 1 d . . . . .
H10A H -0.0104 0.4041 0.1042 0.027 Uiso 1 1 calc R U . . .
H10B H -0.0030 0.3946 0.0368 0.027 Uiso 1 1 calc R U . . .
H10C H 0.0285 0.5042 0.0770 0.027 Uiso 1 1 calc R U . . .
C11 C 0.04739(6) 0.33752(14) 0.19622(6) 0.0216(3) Uani 1 1 d . . . . .
H11A H 0.0143 0.2921 0.1993 0.032 Uiso 1 1 calc R U . . .
H11B H 0.0410 0.4328 0.1879 0.032 Uiso 1 1 calc R U . . .
H11C H 0.0699 0.3283 0.2329 0.032 Uiso 1 1 calc R U . . .
C12 C 0.12897(6) 0.13186(17) 0.22205(6) 0.0256(3) Uani 1 1 d . . . . .
H12A H 0.1014 0.0768 0.2354 0.038 Uiso 1 1 calc R U . . .
H12B H 0.1346 0.2113 0.2469 0.038 Uiso 1 1 calc R U . . .
H12C H 0.1610 0.0794 0.2241 0.038 Uiso 1 1 calc R U . . .
C13 C 0.27036(5) 0.33595(11) 0.13211(5) 0.0120(2) Uani 1 1 d . . . . .
C14 C 0.27679(4) 0.20391(12) 0.11442(5) 0.0135(2) Uani 1 1 d . . . . .
H14A H 0.2483 0.1576 0.0942 0.016 Uiso 1 1 calc R U . . .
C15 C 0.32442(5) 0.13870(13) 0.12595(5) 0.0152(2) Uani 1 1 d . . . . .
H15A H 0.3275 0.0479 0.1143 0.018 Uiso 1 1 calc R U . . .
C16 C 0.36753(5) 0.20401(14) 0.15417(5) 0.0160(2) Uani 1 1 d . . . . .
C17 C 0.36186(5) 0.33875(14) 0.16806(7) 0.0233(3) Uani 1 1 d . . . . .
H17A H 0.3912 0.3872 0.1852 0.028 Uiso 1 1 calc R U . . .
C18 C 0.31437(5) 0.40449(14) 0.15751(6) 0.0214(3) Uani 1 1 d . . . . .
H18A H 0.3118 0.4964 0.1676 0.026 Uiso 1 1 calc R U . . .
C19 C 0.41868(5) 0.13228(16) 0.16868(6) 0.0229(3) Uani 1 1 d . . . . .
H19A H 0.4132 0.0352 0.1650 0.034 Uiso 1 1 calc R U . . .
H19B H 0.4329 0.1538 0.2086 0.034 Uiso 1 1 calc R U . . .
H19C H 0.4430 0.1613 0.1419 0.034 Uiso 1 1 calc R U . . .
C20 C 0.11109(5) 0.65036(11) 0.11045(5) 0.0125(2) Uani 1 1 d . . . . .
C21 C 0.09634(5) 0.71805(13) 0.05839(6) 0.0167(2) Uani 1 1 d . . . . .
H21A H 0.1108 0.6929 0.0242 0.020 Uiso 1 1 calc R U . . .
C22 C 0.06050(5) 0.82233(13) 0.05665(6) 0.0209(3) Uani 1 1 d . . . . .
H22A H 0.0510 0.8677 0.0210 0.025 Uiso 1 1 calc R U . . .
C23 C 0.03822(5) 0.86193(13) 0.10594(7) 0.0215(3) Uani 1 1 d . . . . .
C24 C 0.05354(5) 0.79465(14) 0.15758(6) 0.0210(2) Uani 1 1 d . . . . .
H24A H 0.0392 0.8204 0.1918 0.025 Uiso 1 1 calc R U . . .
C25 C 0.08942(5) 0.69025(13) 0.16021(6) 0.0168(2) Uani 1 1 d . . . . .
H25A H 0.0992 0.6459 0.1960 0.020 Uiso 1 1 calc R U . . .
C26 C -0.00177(6) 0.97257(16) 0.10334(9) 0.0331(4) Uani 1 1 d . . . . .
H26A H -0.0004 1.0161 0.1414 0.050 Uiso 1 1 calc R U . . .
H26B H -0.0364 0.9345 0.0928 0.050 Uiso 1 1 calc R U . . .
H26C H 0.0055 1.0389 0.0742 0.050 Uiso 1 1 calc R U . . .
C27 C 0.23385(5) 0.62639(13) 0.05674(6) 0.0175(2) Uani 1 1 d . . . . .
H27A H 0.2213 0.7198 0.0512 0.021 Uiso 1 1 calc R U . . .
H27B H 0.2722 0.6286 0.0630 0.021 Uiso 1 1 calc R U . . .
C28 C 0.21645(5) 0.54504(14) 0.00208(6) 0.0197(2) Uani 1 1 d . . . . .
H28A H 0.2305 0.5858 -0.0313 0.030 Uiso 1 1 calc R U . . .
H28B H 0.1785 0.5444 -0.0047 0.030 Uiso 1 1 calc R U . . .
H28C H 0.2292 0.4528 0.0072 0.030 Uiso 1 1 calc R U . . .
C29 C 0.23175(5) 0.65931(13) 0.18115(6) 0.0187(2) Uani 1 1 d . . . . .
H29A H 0.2691 0.6791 0.1806 0.022 Uiso 1 1 calc R U . . .
H29B H 0.2127 0.7456 0.1782 0.022 Uiso 1 1 calc R U . . .
C30 C 0.22383(6) 0.59130(19) 0.23871(6) 0.0292(3) Uani 1 1 d . . . . .
H30A H 0.2338 0.6533 0.2708 0.044 Uiso 1 1 calc R U . . .
H30B H 0.2453 0.5104 0.2436 0.044 Uiso 1 1 calc R U . . .
H30C H 0.1873 0.5667 0.2385 0.044 Uiso 1 1 calc R U . . .
B1 B 0.11773(6) 0.25094(16) 0.38716(7) 0.0209(3) Uani 1 1 d . . . . .
F1 F 0.10746(4) 0.36551(9) 0.41817(4) 0.02739(18) Uani 1 1 d . . . . .
F2 F 0.0753(3) 0.2306(7) 0.3450(3) 0.0337(10) Uani 0.65 1 d . . P A 1
F3 F 0.1618(4) 0.2672(12) 0.3598(5) 0.0372(18) Uani 0.65 1 d . . P A 1
F4 F 0.1238(2) 0.1428(6) 0.4216(2) 0.0592(17) Uani 0.65 1 d . . P A 1
F2' F 0.0774(6) 0.2041(15) 0.3509(6) 0.046(3) Uani 0.35 1 d . . P A 2
F3' F 0.1597(8) 0.287(2) 0.3559(10) 0.035(3) Uani 0.35 1 d . . P A 2
F4' F 0.1339(3) 0.1521(9) 0.4319(3) 0.0302(13) Uani 0.35 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.0119(11) . ?
Ru1 N1 2.0733(10) . ?
Ru1 C3 2.1434(11) . ?
Ru1 C5 2.1780(11) . ?
Ru1 C6 2.1822(12) . ?
Ru1 C2 2.1990(11) . ?
Ru1 C4 2.2282(11) . ?
Ru1 C1 2.2749(12) . ?
Ru1 P1 2.7463(3) . ?
N1 C13 1.4107(15) . ?
N1 P1 1.6352(10) . ?
N2 C20 1.4171(15) . ?
N2 P1 1.6233(10) . ?
P1 C29 1.7979(13) . ?
P1 C27 1.7980(13) . ?
C1 C2 1.4226(17) . ?
C1 C6 1.4264(17) . ?
C1 C7 1.5090(17) . ?
C2 C3 1.4426(16) . ?
C2 C8 1.5078(17) . ?
C3 C4 1.4266(16) . ?
C3 C9 1.5079(17) . ?
C4 C5 1.4191(16) . ?
C4 C10 1.5072(17) . ?
C5 C6 1.4411(17) . ?
C5 C11 1.5086(17) . ?
C6 C12 1.5101(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3943(16) . ?
C13 C18 1.4020(17) . ?
C14 C15 1.3957(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3923(17) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3929(19) . ?
C16 C19 1.5120(17) . ?
C17 C18 1.3932(18) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3979(17) . ?
C20 C25 1.3981(17) . ?
C21 C22 1.3927(18) . ?
C21 H21A 0.9500 . ?
C22 C23 1.396(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(2) . ?
C23 C26 1.5112(19) . ?
C24 C25 1.3935(18) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5291(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 F4 1.340(6) . ?
B1 F2' 1.350(15) . ?
B1 F3 1.381(11) . ?
B1 F1 1.3915(18) . ?
B1 F2 1.402(7) . ?
B1 F3' 1.422(19) . ?
B1 F4' 1.457(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 Ru1 N1 72.17(4) . . ?
N2 Ru1 C3 112.22(4) . . ?
N1 Ru1 C3 140.10(4) . . ?
N2 Ru1 C5 109.67(4) . . ?
N1 Ru1 C5 149.09(4) . . ?
C3 Ru1 C5 69.32(4) . . ?
N2 Ru1 C6 140.16(4) . . ?
N1 Ru1 C6 121.10(4) . . ?
C3 Ru1 C6 82.06(4) . . ?
C5 Ru1 C6 38.60(4) . . ?
N2 Ru1 C2 144.44(4) . . ?
N1 Ru1 C2 115.37(4) . . ?
C3 Ru1 C2 38.78(4) . . ?
C5 Ru1 C2 81.73(4) . . ?
C6 Ru1 C2 68.44(5) . . ?
N2 Ru1 C4 99.64(4) . . ?
N1 Ru1 C4 170.55(4) . . ?
C3 Ru1 C4 38.03(4) . . ?
C5 Ru1 C4 37.56(4) . . ?
C6 Ru1 C4 68.20(4) . . ?
C2 Ru1 C4 68.44(4) . . ?
N2 Ru1 C1 177.36(4) . . ?
N1 Ru1 C1 109.47(4) . . ?
C3 Ru1 C1 67.97(4) . . ?
C5 Ru1 C1 67.83(4) . . ?
C6 Ru1 C1 37.26(4) . . ?
C2 Ru1 C1 37.03(4) . . ?
C4 Ru1 C1 78.89(4) . . ?
N2 Ru1 P1 35.87(3) . . ?
N1 Ru1 P1 36.39(3) . . ?
C3 Ru1 P1 133.23(3) . . ?
C5 Ru1 P1 138.96(3) . . ?
C6 Ru1 P1 144.57(3) . . ?
C2 Ru1 P1 138.62(3) . . ?
C4 Ru1 P1 135.03(3) . . ?
C1 Ru1 P1 145.85(3) . . ?
C13 N1 P1 124.80(8) . . ?
C13 N1 Ru1 140.18(8) . . ?
P1 N1 Ru1 94.82(5) . . ?
C20 N2 P1 125.73(9) . . ?
C20 N2 Ru1 136.71(8) . . ?
P1 N2 Ru1 97.56(5) . . ?
N2 P1 N1 95.22(5) . . ?
N2 P1 C29 110.49(6) . . ?
N1 P1 C29 117.43(6) . . ?
N2 P1 C27 113.54(6) . . ?
N1 P1 C27 111.77(6) . . ?
C29 P1 C27 108.10(6) . . ?
N2 P1 Ru1 46.57(4) . . ?
N1 P1 Ru1 48.79(3) . . ?
C29 P1 Ru1 129.82(5) . . ?
C27 P1 Ru1 121.87(4) . . ?
C2 C1 C6 119.72(11) . . ?
C2 C1 C7 121.81(11) . . ?
C6 C1 C7 118.46(11) . . ?
C2 C1 Ru1 68.58(7) . . ?
C6 C1 Ru1 67.84(7) . . ?
C7 C1 Ru1 136.80(8) . . ?
C1 C2 C3 119.28(11) . . ?
C1 C2 C8 121.60(11) . . ?
C3 C2 C8 119.11(11) . . ?
C1 C2 Ru1 74.38(7) . . ?
C3 C2 Ru1 68.53(6) . . ?
C8 C2 Ru1 129.46(9) . . ?
C4 C3 C2 120.42(11) . . ?
C4 C3 C9 119.00(11) . . ?
C2 C3 C9 120.58(11) . . ?
C4 C3 Ru1 74.21(7) . . ?
C2 C3 Ru1 72.69(6) . . ?
C9 C3 Ru1 125.16(9) . . ?
C5 C4 C3 119.46(10) . . ?
C5 C4 C10 120.41(11) . . ?
C3 C4 C10 119.93(11) . . ?
C5 C4 Ru1 69.30(6) . . ?
C3 C4 Ru1 67.76(6) . . ?
C10 C4 Ru1 132.16(9) . . ?
C4 C5 C6 119.67(11) . . ?
C4 C5 C11 119.57(11) . . ?
C6 C5 C11 120.75(11) . . ?
C4 C5 Ru1 73.14(7) . . ?
C6 C5 Ru1 70.86(7) . . ?
C11 C5 Ru1 128.35(9) . . ?
C1 C6 C5 120.19(11) . . ?
C1 C6 C12 120.10(11) . . ?
C5 C6 C12 119.64(12) . . ?
C1 C6 Ru1 74.90(7) . . ?
C5 C6 Ru1 70.54(7) . . ?
C12 C6 Ru1 129.04(10) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.68(11) . . ?
C14 C13 N1 119.98(10) . . ?
C18 C13 N1 122.33(10) . . ?
C13 C14 C15 121.09(11) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 121.31(11) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 117.32(11) . . ?
C15 C16 C19 121.49(12) . . ?
C17 C16 C19 121.19(12) . . ?
C16 C17 C18 121.85(12) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C13 120.48(12) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.65(11) . . ?
C21 C20 N2 121.25(11) . . ?
C25 C20 N2 120.09(11) . . ?
C22 C21 C20 120.09(12) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 121.70(13) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C24 C23 C22 117.68(12) . . ?
C24 C23 C26 120.92(14) . . ?
C22 C23 C26 121.39(14) . . ?
C23 C24 C25 121.45(13) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 C20 120.42(12) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 111.67(9) . . ?
C28 C27 H27A 109.3 . . ?
P1 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
P1 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 112.02(10) . . ?
C30 C29 H29A 109.2 . . ?
P1 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
P1 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F4 B1 F3 108.7(6) . . ?
F4 B1 F1 111.6(3) . . ?
F2' B1 F1 115.2(6) . . ?
F3 B1 F1 111.1(5) . . ?
F4 B1 F2 109.2(4) . . ?
F3 B1 F2 108.8(6) . . ?
F1 B1 F2 107.3(3) . . ?
F2' B1 F3' 110.7(11) . . ?
F1 B1 F3' 105.0(9) . . ?
F2' B1 F4' 110.5(8) . . ?
F1 B1 F4' 104.1(3) . . ?
F3' B1 F4' 111.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N2 P1 N1 175.31(10) . . . . ?
Ru1 N2 P1 N1 -4.12(5) . . . . ?
C20 N2 P1 C29 53.44(11) . . . . ?
Ru1 N2 P1 C29 -125.99(6) . . . . ?
C20 N2 P1 C27 -68.20(11) . . . . ?
Ru1 N2 P1 C27 112.37(6) . . . . ?
C20 N2 P1 Ru1 179.43(12) . . . . ?
C13 N1 P1 N2 179.74(10) . . . . ?
Ru1 N1 P1 N2 3.98(5) . . . . ?
C13 N1 P1 C29 -63.93(11) . . . . ?
Ru1 N1 P1 C29 120.30(6) . . . . ?
C13 N1 P1 C27 61.82(11) . . . . ?
Ru1 N1 P1 C27 -113.95(5) . . . . ?
C13 N1 P1 Ru1 175.77(12) . . . . ?
C6 C1 C2 C3 -7.32(17) . . . . ?
C7 C1 C2 C3 173.63(11) . . . . ?
Ru1 C1 C2 C3 -53.67(9) . . . . ?
C6 C1 C2 C8 173.42(11) . . . . ?
C7 C1 C2 C8 -5.63(18) . . . . ?
Ru1 C1 C2 C8 127.08(12) . . . . ?
C6 C1 C2 Ru1 46.34(10) . . . . ?
C7 C1 C2 Ru1 -132.70(11) . . . . ?
C1 C2 C3 C4 -2.62(17) . . . . ?
C8 C2 C3 C4 176.66(11) . . . . ?
Ru1 C2 C3 C4 -59.10(10) . . . . ?
C1 C2 C3 C9 177.58(11) . . . . ?
C8 C2 C3 C9 -3.14(17) . . . . ?
Ru1 C2 C3 C9 121.10(11) . . . . ?
C1 C2 C3 Ru1 56.48(10) . . . . ?
C8 C2 C3 Ru1 -124.24(11) . . . . ?
C2 C3 C4 C5 10.39(17) . . . . ?
C9 C3 C4 C5 -169.80(11) . . . . ?
Ru1 C3 C4 C5 -47.97(10) . . . . ?
C2 C3 C4 C10 -174.68(11) . . . . ?
C9 C3 C4 C10 5.13(17) . . . . ?
Ru1 C3 C4 C10 126.97(11) . . . . ?
C2 C3 C4 Ru1 58.36(10) . . . . ?
C9 C3 C4 Ru1 -121.83(11) . . . . ?
C3 C4 C5 C6 -8.15(17) . . . . ?
C10 C4 C5 C6 176.93(11) . . . . ?
Ru1 C4 C5 C6 -55.46(10) . . . . ?
C3 C4 C5 C11 172.30(11) . . . . ?
C10 C4 C5 C11 -2.61(17) . . . . ?
Ru1 C4 C5 C11 125.00(11) . . . . ?
C3 C4 C5 Ru1 47.31(10) . . . . ?
C10 C4 C5 Ru1 -127.60(11) . . . . ?
C2 C1 C6 C5 9.55(17) . . . . ?
C7 C1 C6 C5 -171.37(11) . . . . ?
Ru1 C1 C6 C5 56.21(10) . . . . ?
C2 C1 C6 C12 -173.35(12) . . . . ?
C7 C1 C6 C12 5.72(17) . . . . ?
Ru1 C1 C6 C12 -126.70(12) . . . . ?
C2 C1 C6 Ru1 -46.65(10) . . . . ?
C7 C1 C6 Ru1 132.42(10) . . . . ?
C4 C5 C6 C1 -1.76(17) . . . . ?
C11 C5 C6 C1 177.78(11) . . . . ?
Ru1 C5 C6 C1 -58.32(10) . . . . ?
C4 C5 C6 C12 -178.86(12) . . . . ?
C11 C5 C6 C12 0.67(18) . . . . ?
Ru1 C5 C6 C12 124.58(12) . . . . ?
C4 C5 C6 Ru1 56.56(10) . . . . ?
C11 C5 C6 Ru1 -123.90(11) . . . . ?
P1 N1 C13 C14 -155.08(9) . . . . ?
Ru1 N1 C13 C14 18.32(19) . . . . ?
P1 N1 C13 C18 26.29(17) . . . . ?
Ru1 N1 C13 C18 -160.30(11) . . . . ?
C18 C13 C14 C15 5.22(18) . . . . ?
N1 C13 C14 C15 -173.47(11) . . . . ?
C13 C14 C15 C16 -1.67(19) . . . . ?
C14 C15 C16 C17 -2.85(19) . . . . ?
C14 C15 C16 C19 177.76(12) . . . . ?
C15 C16 C17 C18 3.8(2) . . . . ?
C19 C16 C17 C18 -176.84(14) . . . . ?
C16 C17 C18 C13 -0.2(2) . . . . ?
C14 C13 C18 C17 -4.3(2) . . . . ?
N1 C13 C18 C17 174.35(13) . . . . ?
P1 N2 C20 C21 82.47(14) . . . . ?
Ru1 N2 C20 C21 -98.36(14) . . . . ?
P1 N2 C20 C25 -98.20(13) . . . . ?
Ru1 N2 C20 C25 80.98(15) . . . . ?
C25 C20 C21 C22 -0.42(18) . . . . ?
N2 C20 C21 C22 178.92(11) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C21 C22 C23 C26 -178.26(13) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C26 C23 C24 C25 178.40(13) . . . . ?
C23 C24 C25 C20 0.0(2) . . . . ?
C21 C20 C25 C24 0.56(19) . . . . ?
N2 C20 C25 C24 -178.79(12) . . . . ?
N2 P1 C27 C28 -56.72(11) . . . . ?
N1 P1 C27 C28 49.59(11) . . . . ?
C29 P1 C27 C28 -179.68(9) . . . . ?
Ru1 P1 C27 C28 -4.46(12) . . . . ?
N2 P1 C29 C30 68.32(11) . . . . ?
N1 P1 C29 C30 -39.34(12) . . . . ?
C27 P1 C29 C30 -166.88(10) . . . . ?
Ru1 P1 C29 C30 18.41(12) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.064

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tol_ph_cl
_database_code_depnum_ccdc_archive 'CCDC 1475879'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Cl N2 P Ru'
_chemical_formula_sum            'C38 H42 Cl N2 P Ru'
_chemical_formula_weight         694.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.6451(9)
_cell_length_b                   20.932(2)
_cell_length_c                   17.7244(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.594(2)
_cell_angle_gamma                90
_cell_volume                     3162.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4876
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      28.23

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32206
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6902
_reflns_number_gt                4730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6902
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.28110(3) 0.09876(2) 0.62571(2) 0.01277(7) Uani 1 1 d . . . . .
Cl1 Cl 0.49569(8) 0.13013(3) 0.56009(4) 0.01638(17) Uani 1 1 d . . . . .
P1 P 0.41634(9) 0.17227(4) 0.75481(5) 0.01441(18) Uani 1 1 d . . . . .
N1 N 0.3012(3) 0.19116(10) 0.67773(13) 0.0125(6) Uani 1 1 d . . . . .
N2 N 0.4458(3) 0.09907(12) 0.73256(13) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.0322(3) 0.11197(13) 0.58268(17) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.0480(3) 0.07696(14) 0.65338(18) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.1428(3) 0.02114(14) 0.66170(17) 0.0151(7) Uani 1 1 d . . . . .
C4 C 0.2139(3) -0.00250(14) 0.59916(17) 0.0153(7) Uani 1 1 d . . . . .
C5 C 0.1944(3) 0.03197(14) 0.52971(17) 0.0165(7) Uani 1 1 d . . . . .
C6 C 0.1057(3) 0.09030(14) 0.52182(17) 0.0149(7) Uani 1 1 d . . . . .
C7 C -0.0636(3) 0.17236(14) 0.57688(18) 0.0206(7) Uani 1 1 d . . . . .
H7A H -0.1755 0.1615 0.5675 0.031 Uiso 1 1 calc R U . . .
H7B H -0.0390 0.1985 0.5345 0.031 Uiso 1 1 calc R U . . .
H7C H -0.0387 0.1964 0.6248 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0359(3) 0.10207(16) 0.71537(16) 0.0222(7) Uani 1 1 d . . . . .
H8A H -0.1466 0.1093 0.6943 0.033 Uiso 1 1 calc R U . . .
H8B H 0.0124 0.1424 0.7352 0.033 Uiso 1 1 calc R U . . .
H8C H -0.0278 0.0708 0.7570 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1727(4) -0.01540(14) 0.73677(17) 0.0218(8) Uani 1 1 d . . . . .
H9A H 0.1298 -0.0587 0.7288 0.033 Uiso 1 1 calc R U . . .
H9B H 0.1217 0.0067 0.7747 0.033 Uiso 1 1 calc R U . . .
H9C H 0.2859 -0.0178 0.7552 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3036(4) -0.06513(13) 0.60654(18) 0.0213(8) Uani 1 1 d . . . . .
H10A H 0.2353 -0.0994 0.5826 0.032 Uiso 1 1 calc R U . . .
H10B H 0.3381 -0.0750 0.6608 0.032 Uiso 1 1 calc R U . . .
H10C H 0.3954 -0.0614 0.5810 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2703(4) 0.01009(15) 0.46373(17) 0.0217(8) Uani 1 1 d . . . . .
H11A H 0.1916 0.0088 0.4171 0.033 Uiso 1 1 calc R U . . .
H11B H 0.3147 -0.0327 0.4745 0.033 Uiso 1 1 calc R U . . .
H11C H 0.3541 0.0399 0.4566 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0991(4) 0.12666(15) 0.44795(17) 0.0230(8) Uani 1 1 d . . . . .
H12A H 0.0333 0.1034 0.4065 0.035 Uiso 1 1 calc R U . . .
H12B H 0.2053 0.1311 0.4361 0.035 Uiso 1 1 calc R U . . .
H12C H 0.0544 0.1691 0.4532 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2530(3) 0.25244(14) 0.64939(16) 0.0128(7) Uani 1 1 d . . . . .
C14 C 0.1728(3) 0.29380(14) 0.69028(17) 0.0162(7) Uani 1 1 d . . . . .
H14A H 0.1520 0.2813 0.7392 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1223(3) 0.35304(14) 0.66098(17) 0.0176(7) Uani 1 1 d . . . . .
H15A H 0.0677 0.3803 0.6903 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1496(4) 0.37345(14) 0.59000(17) 0.0167(7) Uani 1 1 d . . . . .
C17 C 0.2300(4) 0.33165(14) 0.54932(17) 0.0183(7) Uani 1 1 d . . . . .
H17A H 0.2508 0.3443 0.5005 0.022 Uiso 1 1 calc R U . . .
C18 C 0.2808(3) 0.27203(14) 0.57778(17) 0.0177(7) Uani 1 1 d . . . . .
H18A H 0.3346 0.2446 0.5483 0.021 Uiso 1 1 calc R U . . .
C19 C 0.0954(4) 0.43782(14) 0.55868(18) 0.0237(8) Uani 1 1 d . . . . .
H19A H 0.0183 0.4551 0.5880 0.036 Uiso 1 1 calc R U . . .
H19B H 0.0472 0.4335 0.5048 0.036 Uiso 1 1 calc R U . . .
H19C H 0.1854 0.4668 0.5628 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5657(3) 0.05844(13) 0.76571(17) 0.0143(7) Uani 1 1 d . . . . .
C21 C 0.6437(4) 0.06533(14) 0.84123(17) 0.0192(7) Uani 1 1 d . . . . .
H21A H 0.6166 0.0996 0.8716 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7598(4) 0.02278(15) 0.87213(18) 0.0208(8) Uani 1 1 d . . . . .
H22A H 0.8115 0.0291 0.9232 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8032(4) -0.02858(14) 0.83139(18) 0.0190(7) Uani 1 1 d . . . . .
C24 C 0.7277(4) -0.03499(14) 0.75635(18) 0.0197(7) Uani 1 1 d . . . . .
H24A H 0.7555 -0.0694 0.7264 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6124(3) 0.00770(14) 0.72390(17) 0.0166(7) Uani 1 1 d . . . . .
H25A H 0.5644 0.0021 0.6721 0.020 Uiso 1 1 calc R U . . .
C26 C 0.9256(4) -0.07583(15) 0.86755(19) 0.0269(8) Uani 1 1 d . . . . .
H26A H 1.0079 -0.0532 0.9021 0.040 Uiso 1 1 calc R U . . .
H26B H 0.9718 -0.0973 0.8275 0.040 Uiso 1 1 calc R U . . .
H26C H 0.8765 -0.1077 0.8965 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3287(3) 0.17742(14) 0.84066(16) 0.0160(7) Uani 1 1 d . . . . .
C28 C 0.2944(3) 0.23611(15) 0.87196(17) 0.0185(7) Uani 1 1 d . . . . .
H28A H 0.3303 0.2745 0.8522 0.022 Uiso 1 1 calc R U . . .
C29 C 0.2093(4) 0.23897(16) 0.93121(17) 0.0225(8) Uani 1 1 d . . . . .
H29A H 0.1852 0.2792 0.9512 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1590(4) 0.18341(17) 0.96151(18) 0.0271(8) Uani 1 1 d . . . . .
H30A H 0.0999 0.1855 1.0021 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1948(4) 0.12476(16) 0.93277(19) 0.0283(8) Uani 1 1 d . . . . .
H31A H 0.1621 0.0865 0.9543 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2783(4) 0.12178(15) 0.87263(17) 0.0215(8) Uani 1 1 d . . . . .
H32A H 0.3016 0.0814 0.8529 0.026 Uiso 1 1 calc R U . . .
C33 C 0.5892(3) 0.22160(13) 0.77294(17) 0.0144(7) Uani 1 1 d . . . . .
C34 C 0.6491(4) 0.24490(14) 0.70998(18) 0.0181(7) Uani 1 1 d . . . . .
H34A H 0.5976 0.2354 0.6596 0.022 Uiso 1 1 calc R U . . .
C35 C 0.7845(4) 0.28203(14) 0.72107(18) 0.0216(8) Uani 1 1 d . . . . .
H35A H 0.8241 0.2988 0.6783 0.026 Uiso 1 1 calc R U . . .
C36 C 0.8616(4) 0.29453(15) 0.79469(19) 0.0226(8) Uani 1 1 d . . . . .
H36A H 0.9541 0.3199 0.8021 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8053(4) 0.27057(15) 0.85689(19) 0.0213(8) Uani 1 1 d . . . . .
H37A H 0.8597 0.2787 0.9071 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6684(3) 0.23440(14) 0.84631(18) 0.0195(7) Uani 1 1 d . . . . .
H38A H 0.6288 0.2183 0.8895 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.137(2) . ?
Ru1 N2 2.171(2) . ?
Ru1 C3 2.175(3) . ?
Ru1 C1 2.177(3) . ?
Ru1 C6 2.189(3) . ?
Ru1 C2 2.200(3) . ?
Ru1 C4 2.227(3) . ?
Ru1 C5 2.233(3) . ?
Ru1 Cl1 2.4382(8) . ?
Ru1 P1 2.8422(8) . ?
P1 N1 1.600(2) . ?
P1 N2 1.613(3) . ?
P1 C33 1.801(3) . ?
P1 C27 1.812(3) . ?
N1 C13 1.415(3) . ?
N2 C20 1.393(3) . ?
C1 C6 1.415(4) . ?
C1 C2 1.438(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.421(4) . ?
C2 C8 1.508(4) . ?
C3 C4 1.442(4) . ?
C3 C9 1.519(4) . ?
C4 C5 1.412(4) . ?
C4 C10 1.518(4) . ?
C5 C6 1.436(4) . ?
C5 C11 1.505(4) . ?
C6 C12 1.507(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(4) . ?
C13 C18 1.392(4) . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(4) . ?
C16 C19 1.502(4) . ?
C17 C18 1.390(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.393(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(4) . ?
C23 C26 1.511(4) . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.397(4) . ?
C27 C28 1.400(4) . ?
C28 C29 1.381(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.391(4) . ?
C33 C34 1.394(4) . ?
C34 C35 1.391(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?

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
N1 Ru1 N2 68.08(9) . . ?
N1 Ru1 C3 123.97(10) . . ?
N2 Ru1 C3 93.39(10) . . ?
N1 Ru1 C1 92.34(10) . . ?
N2 Ru1 C1 140.46(10) . . ?
C3 Ru1 C1 68.78(11) . . ?
N1 Ru1 C6 115.55(10) . . ?
N2 Ru1 C6 174.63(10) . . ?
C3 Ru1 C6 81.29(11) . . ?
C1 Ru1 C6 37.81(11) . . ?
N1 Ru1 C2 95.93(10) . . ?
N2 Ru1 C2 107.34(10) . . ?
C3 Ru1 C2 37.89(10) . . ?
C1 Ru1 C2 38.36(11) . . ?
C6 Ru1 C2 68.83(11) . . ?
N1 Ru1 C4 162.18(10) . . ?
N2 Ru1 C4 107.28(10) . . ?
C3 Ru1 C4 38.22(11) . . ?
C1 Ru1 C4 80.75(11) . . ?
C6 Ru1 C4 68.01(10) . . ?
C2 Ru1 C4 68.50(11) . . ?
N1 Ru1 C5 152.64(10) . . ?
N2 Ru1 C5 138.97(10) . . ?
C3 Ru1 C5 67.95(11) . . ?
C1 Ru1 C5 68.04(11) . . ?
C6 Ru1 C5 37.89(10) . . ?
C2 Ru1 C5 80.59(11) . . ?
C4 Ru1 C5 36.92(10) . . ?
N1 Ru1 Cl1 87.04(7) . . ?
N2 Ru1 Cl1 88.56(7) . . ?
C3 Ru1 Cl1 147.17(8) . . ?
C1 Ru1 Cl1 125.79(8) . . ?
C6 Ru1 Cl1 95.51(8) . . ?
C2 Ru1 Cl1 163.80(8) . . ?
C4 Ru1 Cl1 110.35(8) . . ?
C5 Ru1 Cl1 89.46(8) . . ?
N1 Ru1 P1 33.89(6) . . ?
N2 Ru1 P1 34.34(7) . . ?
C3 Ru1 P1 109.93(8) . . ?
C1 Ru1 P1 117.59(8) . . ?
C6 Ru1 P1 148.81(8) . . ?
C2 Ru1 P1 101.66(8) . . ?
C4 Ru1 P1 138.00(8) . . ?
C5 Ru1 P1 173.29(8) . . ?
Cl1 Ru1 P1 89.69(3) . . ?
N1 P1 N2 97.30(12) . . ?
N1 P1 C33 112.98(13) . . ?
N2 P1 C33 115.36(13) . . ?
N1 P1 C27 114.49(13) . . ?
N2 P1 C27 111.52(13) . . ?
C33 P1 C27 105.46(14) . . ?
N1 P1 Ru1 48.13(8) . . ?
N2 P1 Ru1 49.41(8) . . ?
C33 P1 Ru1 132.21(10) . . ?
C27 P1 Ru1 122.32(10) . . ?
C13 N1 P1 129.18(19) . . ?
C13 N1 Ru1 132.02(18) . . ?
P1 N1 Ru1 97.98(11) . . ?
C20 N2 P1 127.9(2) . . ?
C20 N2 Ru1 134.4(2) . . ?
P1 N2 Ru1 96.25(11) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 C7 121.9(3) . . ?
C2 C1 C7 117.3(3) . . ?
C6 C1 Ru1 71.53(16) . . ?
C2 C1 Ru1 71.67(16) . . ?
C7 C1 Ru1 129.11(19) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C8 123.4(3) . . ?
C1 C2 C8 118.0(3) . . ?
C3 C2 Ru1 70.11(17) . . ?
C1 C2 Ru1 69.97(17) . . ?
C8 C2 Ru1 131.3(2) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 C9 121.1(3) . . ?
C4 C3 C9 117.9(3) . . ?
C2 C3 Ru1 72.00(17) . . ?
C4 C3 Ru1 72.84(17) . . ?
C9 C3 Ru1 127.7(2) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 C10 120.1(3) . . ?
C3 C4 C10 120.5(3) . . ?
C5 C4 Ru1 71.77(17) . . ?
C3 C4 Ru1 68.94(16) . . ?
C10 C4 Ru1 133.8(2) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C11 121.2(3) . . ?
C6 C5 C11 118.6(3) . . ?
C4 C5 Ru1 71.31(17) . . ?
C6 C5 Ru1 69.38(16) . . ?
C11 C5 Ru1 130.4(2) . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C12 122.9(3) . . ?
C5 C6 C12 117.1(3) . . ?
C1 C6 Ru1 70.66(16) . . ?
C5 C6 Ru1 72.73(16) . . ?
C12 C6 Ru1 127.6(2) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 N1 121.6(3) . . ?
C18 C13 N1 120.4(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 116.9(3) . . ?
C15 C16 C19 121.5(3) . . ?
C17 C16 C19 121.6(3) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C25 120.2(3) . . ?
N2 C20 C21 123.1(3) . . ?
C25 C20 C21 116.8(3) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
C22 C23 C24 116.8(3) . . ?
C22 C23 C26 121.3(3) . . ?
C24 C23 C26 121.9(3) . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C24 C25 C20 121.4(3) . . ?
C24 C25 H25A 119.3 . . ?
C20 C25 H25A 119.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.0(3) . . ?
C32 C27 P1 119.6(2) . . ?
C28 C27 P1 122.1(2) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 P1 122.8(2) . . ?
C34 C33 P1 117.7(2) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C13 -165.2(3) . . . . ?
C33 P1 N1 C13 -43.7(3) . . . . ?
C27 P1 N1 C13 77.1(3) . . . . ?
Ru1 P1 N1 C13 -170.5(3) . . . . ?
N2 P1 N1 Ru1 5.32(13) . . . . ?
C33 P1 N1 Ru1 126.87(12) . . . . ?
C27 P1 N1 Ru1 -112.38(13) . . . . ?
N1 P1 N2 C20 162.4(3) . . . . ?
C33 P1 N2 C20 42.6(3) . . . . ?
C27 P1 N2 C20 -77.6(3) . . . . ?
Ru1 P1 N2 C20 167.6(3) . . . . ?
N1 P1 N2 Ru1 -5.21(12) . . . . ?
C33 P1 N2 Ru1 -124.96(12) . . . . ?
C27 P1 N2 Ru1 114.77(12) . . . . ?
C6 C1 C2 C3 1.8(4) . . . . ?
C7 C1 C2 C3 -177.5(3) . . . . ?
Ru1 C1 C2 C3 -52.3(2) . . . . ?
C6 C1 C2 C8 -178.9(3) . . . . ?
C7 C1 C2 C8 1.7(4) . . . . ?
Ru1 C1 C2 C8 126.9(3) . . . . ?
C6 C1 C2 Ru1 54.1(2) . . . . ?
C7 C1 C2 Ru1 -125.2(2) . . . . ?
C1 C2 C3 C4 -3.9(4) . . . . ?
C8 C2 C3 C4 176.9(3) . . . . ?
Ru1 C2 C3 C4 -56.1(2) . . . . ?
C1 C2 C3 C9 175.9(3) . . . . ?
C8 C2 C3 C9 -3.3(4) . . . . ?
Ru1 C2 C3 C9 123.7(3) . . . . ?
C1 C2 C3 Ru1 52.3(2) . . . . ?
C8 C2 C3 Ru1 -127.0(3) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C9 C3 C4 C5 -177.1(3) . . . . ?
Ru1 C3 C4 C5 -53.0(2) . . . . ?
C2 C3 C4 C10 -174.9(3) . . . . ?
C9 C3 C4 C10 5.3(4) . . . . ?
Ru1 C3 C4 C10 129.4(3) . . . . ?
C2 C3 C4 Ru1 55.7(2) . . . . ?
C9 C3 C4 Ru1 -124.1(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C10 C4 C5 C6 178.2(3) . . . . ?
Ru1 C4 C5 C6 -51.1(2) . . . . ?
C3 C4 C5 C11 178.3(3) . . . . ?
C10 C4 C5 C11 -4.1(4) . . . . ?
Ru1 C4 C5 C11 126.5(3) . . . . ?
C3 C4 C5 Ru1 51.7(2) . . . . ?
C10 C4 C5 Ru1 -130.7(3) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C7 C1 C6 C5 -179.3(3) . . . . ?
Ru1 C1 C6 C5 55.6(2) . . . . ?
C2 C1 C6 C12 -177.1(3) . . . . ?
C7 C1 C6 C12 2.2(4) . . . . ?
Ru1 C1 C6 C12 -122.9(3) . . . . ?
C2 C1 C6 Ru1 -54.2(2) . . . . ?
C7 C1 C6 Ru1 125.1(3) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C11 C5 C6 C1 179.6(3) . . . . ?
Ru1 C5 C6 C1 -54.6(2) . . . . ?
C4 C5 C6 C12 176.0(3) . . . . ?
C11 C5 C6 C12 -1.7(4) . . . . ?
Ru1 C5 C6 C12 124.0(2) . . . . ?
C4 C5 C6 Ru1 52.0(2) . . . . ?
C11 C5 C6 Ru1 -125.7(3) . . . . ?
P1 N1 C13 C14 -60.1(4) . . . . ?
Ru1 N1 C13 C14 132.6(3) . . . . ?
P1 N1 C13 C18 122.0(3) . . . . ?
Ru1 N1 C13 C18 -45.3(4) . . . . ?
C18 C13 C14 C15 -0.3(4) . . . . ?
N1 C13 C14 C15 -178.2(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C19 -179.7(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C19 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
N1 C13 C18 C17 178.5(3) . . . . ?
P1 N2 C20 C25 -154.8(2) . . . . ?
Ru1 N2 C20 C25 7.8(4) . . . . ?
P1 N2 C20 C21 25.8(4) . . . . ?
Ru1 N2 C20 C21 -171.6(2) . . . . ?
N2 C20 C21 C22 178.5(3) . . . . ?
C25 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C21 C22 C23 C26 -177.5(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C26 C23 C24 C25 178.4(3) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
N2 C20 C25 C24 -177.6(3) . . . . ?
C21 C20 C25 C24 1.8(4) . . . . ?
N1 P1 C27 C32 101.4(3) . . . . ?
N2 P1 C27 C32 -7.9(3) . . . . ?
C33 P1 C27 C32 -133.8(2) . . . . ?
Ru1 P1 C27 C32 46.8(3) . . . . ?
N1 P1 C27 C28 -71.8(3) . . . . ?
N2 P1 C27 C28 179.0(2) . . . . ?
C33 P1 C27 C28 53.0(3) . . . . ?
Ru1 P1 C27 C28 -126.4(2) . . . . ?
C32 C27 C28 C29 -1.9(4) . . . . ?
P1 C27 C28 C29 171.4(2) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C30 C31 C32 C27 0.6(5) . . . . ?
C28 C27 C32 C31 0.9(4) . . . . ?
P1 C27 C32 C31 -172.5(2) . . . . ?
N1 P1 C33 C38 151.2(2) . . . . ?
N2 P1 C33 C38 -98.1(3) . . . . ?
C27 P1 C33 C38 25.5(3) . . . . ?
Ru1 P1 C33 C38 -155.2(2) . . . . ?
N1 P1 C33 C34 -32.1(3) . . . . ?
N2 P1 C33 C34 78.6(3) . . . . ?
C27 P1 C33 C34 -157.8(2) . . . . ?
Ru1 P1 C33 C34 21.5(3) . . . . ?
C38 C33 C34 C35 -1.8(4) . . . . ?
P1 C33 C34 C35 -178.6(2) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C35 C36 C37 C38 -1.1(5) . . . . ?
C36 C37 C38 C33 0.9(5) . . . . ?
C34 C33 C38 C37 0.6(4) . . . . ?
P1 C33 C38 C37 177.2(2) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_me_ph_cl
_database_code_depnum_ccdc_archive 'CCDC 1494098'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 Cl N2 P Ru'
_chemical_formula_sum            'C26 H34 Cl N2 P Ru'
_chemical_formula_weight         542.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8288(13)
_cell_length_b                   8.8550(13)
_cell_length_c                   16.886(3)
_cell_angle_alpha                87.525(3)
_cell_angle_beta                 79.413(2)
_cell_angle_gamma                68.626(2)
_cell_volume                     1208.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5700
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.20

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_T_max  0.156
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16106
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5286
_reflns_number_gt                4315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5286
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.46062(4) 0.74939(4) 0.32947(2) 0.01842(12) Uani 1 1 d . . . . .
Cl1 Cl 0.56635(14) 0.97029(13) 0.32098(7) 0.0251(2) Uani 1 1 d . . . . .
P1 P 0.29434(14) 0.91274(14) 0.20677(7) 0.0229(2) Uani 1 1 d . . . . .
N1 N 0.4716(5) 0.7699(5) 0.2022(2) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.2343(4) 0.9276(4) 0.3026(2) 0.0244(8) Uani 1 1 d . . . . .
C1 C 0.5839(5) 0.4855(5) 0.3289(3) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.4094(5) 0.5258(5) 0.3508(3) 0.0201(8) Uani 1 1 d . . . . .
C3 C 0.3183(5) 0.6420(5) 0.4152(3) 0.0212(9) Uani 1 1 d . . . . .
C4 C 0.4023(5) 0.7101(5) 0.4604(3) 0.0208(9) Uani 1 1 d . . . . .
C5 C 0.5754(5) 0.6687(5) 0.4374(3) 0.0221(9) Uani 1 1 d . . . . .
C6 C 0.6685(5) 0.5590(5) 0.3710(3) 0.0217(9) Uani 1 1 d . . . . .
C7 C 0.6786(6) 0.3632(6) 0.2608(3) 0.0299(10) Uani 1 1 d . . . . .
H7A H 0.7065 0.2533 0.2817 0.045 Uiso 1 1 calc R U . . .
H7B H 0.7804 0.3812 0.2370 0.045 Uiso 1 1 calc R U . . .
H7C H 0.6102 0.3760 0.2196 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3220(6) 0.4482(6) 0.3057(3) 0.0293(10) Uani 1 1 d . . . . .
H8A H 0.3808 0.3304 0.3023 0.044 Uiso 1 1 calc R U . . .
H8B H 0.3205 0.4910 0.2512 0.044 Uiso 1 1 calc R U . . .
H8C H 0.2083 0.4730 0.3343 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1325(5) 0.6960(6) 0.4333(3) 0.0251(9) Uani 1 1 d . . . . .
H9A H 0.1005 0.6086 0.4597 0.038 Uiso 1 1 calc R U . . .
H9B H 0.0893 0.7220 0.3829 0.038 Uiso 1 1 calc R U . . .
H9C H 0.0869 0.7924 0.4690 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3036(6) 0.8271(6) 0.5296(3) 0.0267(10) Uani 1 1 d . . . . .
H10A H 0.2358 0.7784 0.5666 0.040 Uiso 1 1 calc R U . . .
H10B H 0.2317 0.9276 0.5089 0.040 Uiso 1 1 calc R U . . .
H10C H 0.3791 0.8514 0.5584 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6657(6) 0.7460(6) 0.4813(3) 0.0262(10) Uani 1 1 d . . . . .
H11A H 0.7255 0.6678 0.5180 0.039 Uiso 1 1 calc R U . . .
H11B H 0.5855 0.8420 0.5122 0.039 Uiso 1 1 calc R U . . .
H11C H 0.7443 0.7780 0.4420 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8505(5) 0.5246(6) 0.3463(3) 0.0289(10) Uani 1 1 d . . . . .
H12A H 0.9095 0.4575 0.3867 0.043 Uiso 1 1 calc R U . . .
H12B H 0.8698 0.6271 0.3421 0.043 Uiso 1 1 calc R U . . .
H12C H 0.8909 0.4667 0.2940 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5664(6) 0.6714(6) 0.1317(3) 0.0297(10) Uani 1 1 d . . . . .
H13A H 0.5579 0.7391 0.0840 0.045 Uiso 1 1 calc R U . . .
H13B H 0.5233 0.5859 0.1253 0.045 Uiso 1 1 calc R U . . .
H13C H 0.6825 0.6219 0.1376 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1409(6) 1.0801(6) 0.3470(3) 0.0314(11) Uani 1 1 d . . . . .
H14A H 0.0514 1.1458 0.3192 0.047 Uiso 1 1 calc R U . . .
H14B H 0.2144 1.1392 0.3502 0.047 Uiso 1 1 calc R U . . .
H14C H 0.0939 1.0582 0.4015 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1537(6) 0.8664(6) 0.1542(3) 0.0260(10) Uani 1 1 d . . . . .
C16 C 0.0104(6) 0.8474(6) 0.1972(3) 0.0287(10) Uani 1 1 d . . . . .
H16A H -0.0137 0.8586 0.2544 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0967(6) 0.8120(6) 0.1564(3) 0.0318(11) Uani 1 1 d . . . . .
H17A H -0.1944 0.8006 0.1858 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0621(6) 0.7934(6) 0.0740(3) 0.0323(11) Uani 1 1 d . . . . .
H18A H -0.1349 0.7678 0.0467 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0807(6) 0.8121(6) 0.0301(3) 0.0334(11) Uani 1 1 d . . . . .
H19A H 0.1052 0.7989 -0.0269 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1858(6) 0.8502(6) 0.0706(3) 0.0303(10) Uani 1 1 d . . . . .
H20A H 0.2812 0.8654 0.0408 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3012(6) 1.0971(6) 0.1580(3) 0.0264(10) Uani 1 1 d . . . . .
C22 C 0.4513(6) 1.1234(6) 0.1364(3) 0.0317(11) Uani 1 1 d . . . . .
H22A H 0.5516 1.0430 0.1461 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4518(7) 1.2678(7) 0.1008(3) 0.0361(12) Uani 1 1 d . . . . .
H23A H 0.5534 1.2845 0.0853 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3061(8) 1.3878(7) 0.0876(3) 0.0418(13) Uani 1 1 d . . . . .
H24A H 0.3079 1.4863 0.0636 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1566(7) 1.3630(6) 0.1097(3) 0.0389(13) Uani 1 1 d . . . . .
H25A H 0.0562 1.4454 0.1015 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1550(6) 1.2188(6) 0.1433(3) 0.0325(11) Uani 1 1 d . . . . .
H26A H 0.0534 1.2016 0.1568 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.137(4) . ?
Ru1 C3 2.159(4) . ?
Ru1 N2 2.159(4) . ?
Ru1 C2 2.188(4) . ?
Ru1 C1 2.188(4) . ?
Ru1 C6 2.195(4) . ?
Ru1 C5 2.213(4) . ?
Ru1 C4 2.218(4) . ?
Ru1 Cl1 2.4446(11) . ?
Ru1 P1 2.8020(12) . ?
P1 N2 1.602(4) . ?
P1 N1 1.605(4) . ?
P1 C21 1.812(5) . ?
P1 C15 1.819(5) . ?
N1 C13 1.439(6) . ?
N2 C14 1.454(6) . ?
C1 C2 1.428(6) . ?
C1 C6 1.440(6) . ?
C1 C7 1.512(6) . ?
C2 C3 1.436(6) . ?
C2 C8 1.515(6) . ?
C3 C4 1.439(6) . ?
C3 C9 1.506(6) . ?
C4 C5 1.417(6) . ?
C4 C10 1.508(6) . ?
C5 C6 1.432(6) . ?
C5 C11 1.521(6) . ?
C6 C12 1.502(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.390(7) . ?
C15 C16 1.401(7) . ?
C16 C17 1.394(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.402(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.403(7) . ?
C21 C22 1.408(7) . ?
C22 C23 1.391(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.398(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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
N1 Ru1 C3 128.96(16) . . ?
N1 Ru1 N2 69.39(14) . . ?
C3 Ru1 N2 89.84(15) . . ?
N1 Ru1 C2 101.16(16) . . ?
C3 Ru1 C2 38.56(16) . . ?
N2 Ru1 C2 105.14(15) . . ?
N1 Ru1 C1 96.40(16) . . ?
C3 Ru1 C1 69.19(16) . . ?
N2 Ru1 C1 139.12(15) . . ?
C2 Ru1 C1 38.09(16) . . ?
N1 Ru1 C6 116.92(16) . . ?
C3 Ru1 C6 82.24(16) . . ?
N2 Ru1 C6 171.95(16) . . ?
C2 Ru1 C6 69.37(16) . . ?
C1 Ru1 C6 38.37(15) . . ?
N1 Ru1 C5 152.49(16) . . ?
C3 Ru1 C5 68.53(16) . . ?
N2 Ru1 C5 136.97(16) . . ?
C2 Ru1 C5 81.12(16) . . ?
C1 Ru1 C5 68.34(16) . . ?
C6 Ru1 C5 37.91(16) . . ?
N1 Ru1 C4 167.08(15) . . ?
C3 Ru1 C4 38.35(16) . . ?
N2 Ru1 C4 104.25(15) . . ?
C2 Ru1 C4 69.06(16) . . ?
C1 Ru1 C4 81.09(16) . . ?
C6 Ru1 C4 68.52(16) . . ?
C5 Ru1 C4 37.29(15) . . ?
N1 Ru1 Cl1 86.37(11) . . ?
C3 Ru1 Cl1 140.12(12) . . ?
N2 Ru1 Cl1 86.46(11) . . ?
C2 Ru1 Cl1 167.78(11) . . ?
C1 Ru1 Cl1 132.13(12) . . ?
C6 Ru1 Cl1 98.68(11) . . ?
C5 Ru1 Cl1 87.77(11) . . ?
C4 Ru1 Cl1 104.77(11) . . ?
N1 Ru1 P1 34.73(10) . . ?
C3 Ru1 P1 113.58(11) . . ?
N2 Ru1 P1 34.72(11) . . ?
C2 Ru1 P1 107.56(11) . . ?
C1 Ru1 P1 122.97(12) . . ?
C6 Ru1 P1 151.58(12) . . ?
C5 Ru1 P1 168.69(12) . . ?
C4 Ru1 P1 138.36(11) . . ?
Cl1 Ru1 P1 84.13(4) . . ?
N2 P1 N1 99.36(19) . . ?
N2 P1 C21 115.6(2) . . ?
N1 P1 C21 114.4(2) . . ?
N2 P1 C15 112.8(2) . . ?
N1 P1 C15 114.4(2) . . ?
C21 P1 C15 101.1(2) . . ?
N2 P1 Ru1 50.13(13) . . ?
N1 P1 Ru1 49.33(14) . . ?
C21 P1 Ru1 128.17(16) . . ?
C15 P1 Ru1 130.78(16) . . ?
C13 N1 P1 125.3(3) . . ?
C13 N1 Ru1 136.4(3) . . ?
P1 N1 Ru1 95.94(18) . . ?
C14 N2 P1 124.2(3) . . ?
C14 N2 Ru1 125.0(3) . . ?
P1 N2 Ru1 95.15(17) . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 C7 118.6(4) . . ?
C6 C1 C7 120.6(4) . . ?
C2 C1 Ru1 70.9(2) . . ?
C6 C1 Ru1 71.1(2) . . ?
C7 C1 Ru1 131.5(3) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 C8 120.2(4) . . ?
C3 C2 C8 120.7(4) . . ?
C1 C2 Ru1 71.0(2) . . ?
C3 C2 Ru1 69.6(2) . . ?
C8 C2 Ru1 130.9(3) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 C9 119.1(4) . . ?
C4 C3 C9 120.2(4) . . ?
C2 C3 Ru1 71.8(2) . . ?
C4 C3 Ru1 73.0(2) . . ?
C9 C3 Ru1 125.9(3) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C10 121.6(4) . . ?
C3 C4 C10 119.3(4) . . ?
C5 C4 Ru1 71.2(3) . . ?
C3 C4 Ru1 68.6(2) . . ?
C10 C4 Ru1 131.3(3) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 C11 120.2(4) . . ?
C6 C5 C11 118.4(4) . . ?
C4 C5 Ru1 71.5(2) . . ?
C6 C5 Ru1 70.4(2) . . ?
C11 C5 Ru1 129.7(3) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C12 119.6(4) . . ?
C1 C6 C12 121.6(4) . . ?
C5 C6 Ru1 71.7(2) . . ?
C1 C6 Ru1 70.6(2) . . ?
C12 C6 Ru1 128.8(3) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.8(4) . . ?
C20 C15 P1 120.7(4) . . ?
C16 C15 P1 120.5(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C15 121.1(5) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 P1 120.2(4) . . ?
C22 C21 P1 121.1(4) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C13 161.7(4) . . . . ?
C21 P1 N1 C13 -74.6(4) . . . . ?
C15 P1 N1 C13 41.3(5) . . . . ?
Ru1 P1 N1 C13 165.1(5) . . . . ?
N2 P1 N1 Ru1 -3.4(2) . . . . ?
C21 P1 N1 Ru1 120.3(2) . . . . ?
C15 P1 N1 Ru1 -123.8(2) . . . . ?
N1 P1 N2 C14 142.5(4) . . . . ?
C21 P1 N2 C14 19.6(5) . . . . ?
C15 P1 N2 C14 -96.0(4) . . . . ?
Ru1 P1 N2 C14 139.1(4) . . . . ?
N1 P1 N2 Ru1 3.3(2) . . . . ?
C21 P1 N2 Ru1 -119.5(2) . . . . ?
C15 P1 N2 Ru1 124.90(19) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C7 C1 C2 C3 -179.9(4) . . . . ?
Ru1 C1 C2 C3 -52.2(4) . . . . ?
C6 C1 C2 C8 179.7(4) . . . . ?
C7 C1 C2 C8 -0.7(6) . . . . ?
Ru1 C1 C2 C8 127.0(4) . . . . ?
C6 C1 C2 Ru1 52.7(4) . . . . ?
C7 C1 C2 Ru1 -127.6(4) . . . . ?
C1 C2 C3 C4 -3.7(6) . . . . ?
C8 C2 C3 C4 177.2(4) . . . . ?
Ru1 C2 C3 C4 -56.5(4) . . . . ?
C1 C2 C3 C9 174.4(4) . . . . ?
C8 C2 C3 C9 -4.7(6) . . . . ?
Ru1 C2 C3 C9 121.6(4) . . . . ?
C1 C2 C3 Ru1 52.8(4) . . . . ?
C8 C2 C3 Ru1 -126.3(4) . . . . ?
C2 C3 C4 C5 3.9(6) . . . . ?
C9 C3 C4 C5 -174.2(4) . . . . ?
Ru1 C3 C4 C5 -52.0(4) . . . . ?
C2 C3 C4 C10 -177.8(4) . . . . ?
C9 C3 C4 C10 4.2(6) . . . . ?
Ru1 C3 C4 C10 126.3(4) . . . . ?
C2 C3 C4 Ru1 55.9(4) . . . . ?
C9 C3 C4 Ru1 -122.2(4) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C10 C4 C5 C6 -179.2(4) . . . . ?
Ru1 C4 C5 C6 -51.8(4) . . . . ?
C3 C4 C5 C11 176.7(4) . . . . ?
C10 C4 C5 C11 -1.6(6) . . . . ?
Ru1 C4 C5 C11 125.8(4) . . . . ?
C3 C4 C5 Ru1 50.9(3) . . . . ?
C10 C4 C5 Ru1 -127.5(4) . . . . ?
C4 C5 C6 C1 -2.2(6) . . . . ?
C11 C5 C6 C1 -179.8(4) . . . . ?
Ru1 C5 C6 C1 -54.5(4) . . . . ?
C4 C5 C6 C12 177.2(4) . . . . ?
C11 C5 C6 C12 -0.5(6) . . . . ?
Ru1 C5 C6 C12 124.9(4) . . . . ?
C4 C5 C6 Ru1 52.3(4) . . . . ?
C11 C5 C6 Ru1 -125.4(4) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C7 C1 C6 C5 -177.3(4) . . . . ?
Ru1 C1 C6 C5 55.0(4) . . . . ?
C2 C1 C6 C12 -176.9(4) . . . . ?
C7 C1 C6 C12 3.4(7) . . . . ?
Ru1 C1 C6 C12 -124.3(4) . . . . ?
C2 C1 C6 Ru1 -52.7(4) . . . . ?
C7 C1 C6 Ru1 127.7(4) . . . . ?
N2 P1 C15 C20 179.6(4) . . . . ?
N1 P1 C15 C20 -67.8(4) . . . . ?
C21 P1 C15 C20 55.6(4) . . . . ?
Ru1 P1 C15 C20 -124.2(4) . . . . ?
N2 P1 C15 C16 -0.1(5) . . . . ?
N1 P1 C15 C16 112.5(4) . . . . ?
C21 P1 C15 C16 -124.1(4) . . . . ?
Ru1 P1 C15 C16 56.2(5) . . . . ?
C20 C15 C16 C17 0.3(7) . . . . ?
P1 C15 C16 C17 180.0(4) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C18 C19 C20 C15 1.4(8) . . . . ?
C16 C15 C20 C19 -1.4(7) . . . . ?
P1 C15 C20 C19 178.9(4) . . . . ?
N2 P1 C21 C26 -78.3(4) . . . . ?
N1 P1 C21 C26 167.2(4) . . . . ?
C15 P1 C21 C26 43.8(4) . . . . ?
Ru1 P1 C21 C26 -136.4(3) . . . . ?
N2 P1 C21 C22 99.8(4) . . . . ?
N1 P1 C21 C22 -14.7(5) . . . . ?
C15 P1 C21 C22 -138.1(4) . . . . ?
Ru1 P1 C21 C22 41.7(5) . . . . ?
C26 C21 C22 C23 -0.4(7) . . . . ?
P1 C21 C22 C23 -178.5(4) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C24 C25 C26 C21 1.7(8) . . . . ?
C22 C21 C26 C25 -1.1(7) . . . . ?
P1 C21 C26 C25 177.0(4) . . . . ?

_refine_diff_density_max         2.120
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.133

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_me_ph_barf
_database_code_depnum_ccdc_archive 'CCDC 1494099'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C26 H34 N2 P Ru'
_chemical_formula_sum            'C58 H46 B F24 N2 P Ru'
_chemical_formula_weight         1369.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.2605(8)
_cell_length_b                   28.9349(15)
_cell_length_c                   17.1266(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.197(2)
_cell_angle_gamma                90
_cell_volume                     5771.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5414
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.96

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41189
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.408
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13856
_reflns_number_gt                7865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13856
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.46350(3) 0.75866(2) 0.64275(2) 0.02009(10) Uani 1 1 d . . . . .
P1 P 0.50527(9) 0.83790(4) 0.73000(7) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.5744(3) 0.78960(12) 0.7408(2) 0.0247(9) Uani 1 1 d . . . . .
N2 N 0.3932(3) 0.81976(12) 0.6581(2) 0.0215(8) Uani 1 1 d . . . . .
C1 C 0.5632(4) 0.70436(16) 0.6050(3) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.5048(4) 0.73255(16) 0.5370(3) 0.0289(11) Uani 1 1 d . . . . .
C3 C 0.3834(4) 0.73907(16) 0.5148(3) 0.0296(11) Uani 1 1 d . . . . .
C4 C 0.3211(4) 0.71762(17) 0.5628(3) 0.0320(12) Uani 1 1 d . . . . .
C5 C 0.3823(4) 0.69245(16) 0.6339(3) 0.0330(12) Uani 1 1 d . . . . .
C6 C 0.5034(4) 0.68519(16) 0.6548(3) 0.0324(12) Uani 1 1 d . . . . .
C7 C 0.6925(4) 0.6983(2) 0.6266(4) 0.0507(16) Uani 1 1 d . . . . .
H7A H 0.7092 0.6762 0.5884 0.076 Uiso 1 1 calc R U . . .
H7B H 0.7235 0.6866 0.6829 0.076 Uiso 1 1 calc R U . . .
H7C H 0.7280 0.7281 0.6223 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5700(5) 0.75556(19) 0.4864(4) 0.0459(14) Uani 1 1 d . . . . .
H8A H 0.5748 0.7345 0.4428 0.069 Uiso 1 1 calc R U . . .
H8B H 0.6475 0.7633 0.5216 0.069 Uiso 1 1 calc R U . . .
H8C H 0.5300 0.7839 0.4618 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3232(5) 0.76950(19) 0.4433(3) 0.0497(16) Uani 1 1 d . . . . .
H9A H 0.3168 0.7533 0.3918 0.075 Uiso 1 1 calc R U . . .
H9B H 0.3673 0.7980 0.4459 0.075 Uiso 1 1 calc R U . . .
H9C H 0.2463 0.7771 0.4455 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1926(4) 0.7235(2) 0.5426(4) 0.0534(17) Uani 1 1 d . . . . .
H10A H 0.1576 0.6937 0.5476 0.080 Uiso 1 1 calc R U . . .
H10B H 0.1604 0.7351 0.4863 0.080 Uiso 1 1 calc R U . . .
H10C H 0.1765 0.7456 0.5810 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3180(5) 0.67320(19) 0.6891(4) 0.0505(16) Uani 1 1 d . . . . .
H11A H 0.2853 0.6430 0.6683 0.076 Uiso 1 1 calc R U . . .
H11B H 0.2560 0.6945 0.6898 0.076 Uiso 1 1 calc R U . . .
H11C H 0.3709 0.6697 0.7450 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5648(5) 0.65831(19) 0.7322(4) 0.0513(16) Uani 1 1 d . . . . .
H12A H 0.5277 0.6282 0.7308 0.077 Uiso 1 1 calc R U . . .
H12B H 0.5611 0.6757 0.7805 0.077 Uiso 1 1 calc R U . . .
H12C H 0.6453 0.6537 0.7354 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6890(4) 0.78085(16) 0.7970(3) 0.0301(11) Uani 1 1 d . . . . .
H13A H 0.6949 0.7933 0.8514 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7460 0.7959 0.7762 0.045 Uiso 1 1 calc R U . . .
H13C H 0.7033 0.7475 0.8012 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2987(4) 0.84858(16) 0.6100(3) 0.0297(11) Uani 1 1 d . . . . .
H14A H 0.2932 0.8762 0.6417 0.045 Uiso 1 1 calc R U . . .
H14B H 0.2268 0.8311 0.5970 0.045 Uiso 1 1 calc R U . . .
H14C H 0.3126 0.8578 0.5588 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4763(4) 0.85623(14) 0.8211(3) 0.0217(10) Uani 1 1 d . . . . .
C16 C 0.3743(4) 0.84289(15) 0.8346(3) 0.0246(10) Uani 1 1 d . . . . .
H16A H 0.3197 0.8249 0.7946 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3527(4) 0.85590(16) 0.9061(3) 0.0312(12) Uani 1 1 d . . . . .
H17A H 0.2828 0.8472 0.9149 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4331(4) 0.88167(16) 0.9651(3) 0.0331(12) Uani 1 1 d . . . . .
H18A H 0.4184 0.8905 1.0143 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5345(4) 0.89436(16) 0.9522(3) 0.0321(12) Uani 1 1 d . . . . .
H19A H 0.5897 0.9117 0.9930 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5568(4) 0.88230(15) 0.8811(3) 0.0278(11) Uani 1 1 d . . . . .
H20A H 0.6265 0.8916 0.8725 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5797(4) 0.88411(15) 0.6993(3) 0.0217(10) Uani 1 1 d . . . . .
C22 C 0.6573(4) 0.87363(17) 0.6579(3) 0.0270(11) Uani 1 1 d . . . . .
H22A H 0.6711 0.8424 0.6468 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7150(4) 0.90916(18) 0.6326(3) 0.0318(12) Uani 1 1 d . . . . .
H23A H 0.7686 0.9022 0.6045 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6942(4) 0.95443(19) 0.6485(3) 0.0351(13) Uani 1 1 d . . . . .
H24A H 0.7346 0.9785 0.6318 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6168(4) 0.96514(17) 0.6878(3) 0.0309(12) Uani 1 1 d . . . . .
H25A H 0.6021 0.9966 0.6971 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5594(4) 0.93043(15) 0.7140(3) 0.0239(10) Uani 1 1 d . . . . .
H26A H 0.5061 0.9380 0.7421 0.029 Uiso 1 1 calc R U . . .
B1S B 0.0299(4) 0.58157(16) 0.7665(3) 0.0173(10) Uani 1 1 d . . . . .
C1S C -0.0104(3) 0.63132(14) 0.7931(3) 0.0181(9) Uani 1 1 d . . . . .
C2S C -0.0651(4) 0.63494(14) 0.8533(3) 0.0199(9) Uani 1 1 d . . . . .
H2SA H -0.0905 0.6074 0.8725 0.024 Uiso 1 1 calc R U . . .
C3S C -0.0840(4) 0.67698(15) 0.8864(3) 0.0208(10) Uani 1 1 d . . . . .
C4S C -0.0521(4) 0.71791(15) 0.8577(3) 0.0228(10) Uani 1 1 d . . . . .
H4SA H -0.0659 0.7468 0.8794 0.027 Uiso 1 1 calc R U . . .
C5S C -0.0003(4) 0.71599(14) 0.7975(3) 0.0204(10) Uani 1 1 d . . . . .
C6S C 0.0215(4) 0.67379(14) 0.7659(3) 0.0205(10) Uani 1 1 d . . . . .
H6SA H 0.0588 0.6736 0.7249 0.025 Uiso 1 1 calc R U . . .
C7S C -0.1384(4) 0.67732(17) 0.9529(3) 0.0327(12) Uani 1 1 d . . . . .
C8S C 0.0311(4) 0.75934(16) 0.7629(3) 0.0312(11) Uani 1 1 d . . . . .
C9S C 0.0522(3) 0.58292(14) 0.6780(3) 0.0164(9) Uani 1 1 d . . . . .
C10S C 0.1323(3) 0.55484(14) 0.6571(3) 0.0188(9) Uani 1 1 d . . . . .
H10D H 0.1840 0.5369 0.6990 0.023 Uiso 1 1 calc R U . . .
C11S C 0.1393(4) 0.55208(15) 0.5779(3) 0.0230(10) Uani 1 1 d . . . . .
C12S C 0.0662(4) 0.57738(15) 0.5147(3) 0.0241(10) Uani 1 1 d . . . . .
H12D H 0.0708 0.5754 0.4605 0.029 Uiso 1 1 calc R U . . .
C13S C -0.0139(4) 0.60560(15) 0.5324(3) 0.0212(10) Uani 1 1 d . . . . .
C14S C -0.0212(3) 0.60829(14) 0.6113(3) 0.0190(9) Uani 1 1 d . . . . .
H14D H -0.0776 0.6279 0.6212 0.023 Uiso 1 1 calc R U . . .
C15S C 0.2291(5) 0.5221(2) 0.5616(3) 0.0402(14) Uani 1 1 d . . . . .
C16S C -0.0933(4) 0.63378(17) 0.4649(3) 0.0279(11) Uani 1 1 d . . . . .
C17S C -0.0680(4) 0.54118(14) 0.7525(2) 0.0165(9) Uani 1 1 d . . . . .
C18S C -0.1861(4) 0.54939(14) 0.7230(2) 0.0191(9) Uani 1 1 d . . . . .
H18B H -0.2128 0.5804 0.7182 0.023 Uiso 1 1 calc R U . . .
C19S C -0.2659(4) 0.51376(14) 0.7004(3) 0.0190(9) Uani 1 1 d . . . . .
C20S C -0.2308(3) 0.46780(14) 0.7078(2) 0.0181(9) Uani 1 1 d . . . . .
H20B H -0.2852 0.4434 0.6928 0.022 Uiso 1 1 calc R U . . .
C21S C -0.1143(4) 0.45868(14) 0.7377(3) 0.0197(9) Uani 1 1 d . . . . .
C22S C -0.0349(4) 0.49448(14) 0.7587(2) 0.0175(9) Uani 1 1 d . . . . .
H22B H 0.0446 0.4871 0.7780 0.021 Uiso 1 1 calc R U . . .
C23S C -0.3909(4) 0.52417(16) 0.6690(3) 0.0264(11) Uani 1 1 d . . . . .
C24S C -0.0739(4) 0.41005(15) 0.7464(3) 0.0279(11) Uani 1 1 d . . . . .
C25S C 0.1430(3) 0.56860(13) 0.8442(3) 0.0163(9) Uani 1 1 d . . . . .
C26S C 0.1327(4) 0.54691(14) 0.9145(3) 0.0187(9) Uani 1 1 d . . . . .
H26B H 0.0587 0.5376 0.9151 0.022 Uiso 1 1 calc R U . . .
C27S C 0.2263(4) 0.53847(14) 0.9834(3) 0.0211(10) Uani 1 1 d . . . . .
C28S C 0.3364(4) 0.55079(15) 0.9853(3) 0.0218(10) Uani 1 1 d . . . . .
H28A H 0.4009 0.5444 1.0319 0.026 Uiso 1 1 calc R U . . .
C29S C 0.3489(4) 0.57274(14) 0.9167(3) 0.0216(10) Uani 1 1 d . . . . .
C30S C 0.2541(3) 0.58197(14) 0.8483(3) 0.0192(9) Uani 1 1 d . . . . .
H30A H 0.2654 0.5979 0.8029 0.023 Uiso 1 1 calc R U . . .
C31S C 0.2076(4) 0.51403(18) 1.0550(3) 0.0324(12) Uani 1 1 d . . . . .
C32S C 0.4662(4) 0.58650(17) 0.9168(3) 0.0329(12) Uani 1 1 d . . . . .
F1 F 0.0663(4) 0.79239(12) 0.8200(2) 0.0921(15) Uani 1 1 d . . . . .
F2 F -0.0535(3) 0.77790(14) 0.7072(3) 0.1060(19) Uani 1 1 d . . . . .
F3 F 0.1173(3) 0.75569(11) 0.7344(3) 0.0748(12) Uani 1 1 d . . . . .
F4 F -0.1459(4) 0.71884(12) 0.9832(2) 0.0748(12) Uani 1 1 d . . . . .
F5 F -0.2457(3) 0.66211(17) 0.9286(3) 0.0932(16) Uani 1 1 d . . . . .
F6 F -0.0870(4) 0.65099(16) 1.0148(2) 0.1031(18) Uani 1 1 d . . . . .
F7 F 0.2503(4) 0.48441(12) 0.6035(3) 0.0816(14) Uani 1 1 d . . . . .
F8 F 0.2095(5) 0.5114(2) 0.4862(2) 0.173(3) Uani 1 1 d . . . . .
F9 F 0.3292(4) 0.54248(15) 0.5831(4) 0.126(2) Uani 1 1 d . . . . .
F10 F -0.0417(3) 0.66846(12) 0.4427(2) 0.0792(14) Uani 1 1 d . . . . .
F11 F -0.1387(3) 0.60951(11) 0.39607(18) 0.0553(9) Uani 1 1 d . . . . .
F12 F -0.1829(3) 0.64960(14) 0.48333(19) 0.0688(12) Uani 1 1 d . . . . .
F13 F -0.4494(3) 0.49404(13) 0.6171(3) 0.120(2) Uani 1 1 d . . . . .
F14 F -0.4137(2) 0.56510(10) 0.63323(19) 0.0438(8) Uani 1 1 d . . . . .
F15 F -0.4389(3) 0.52691(15) 0.7282(2) 0.0787(14) Uani 1 1 d . . . . .
F16 F 0.0302(3) 0.40424(11) 0.7897(4) 0.130(2) Uani 1 1 d . . . . .
F17 F -0.1381(3) 0.38168(9) 0.7736(2) 0.0486(8) Uani 1 1 d . . . . .
F18 F -0.0828(4) 0.39105(11) 0.6721(2) 0.0832(14) Uani 1 1 d . . . . .
F19 F 0.1836(3) 0.46915(11) 1.0393(2) 0.0641(10) Uani 1 1 d . . . . .
F20 F 0.1195(3) 0.53084(13) 1.07510(19) 0.0606(10) Uani 1 1 d . . . . .
F21 F 0.2986(3) 0.51533(13) 1.12225(18) 0.0571(10) Uani 1 1 d . . . . .
F22 F 0.4971(3) 0.62784(11) 0.9498(3) 0.0863(15) Uani 1 1 d . . . . .
F23 F 0.4760(3) 0.58791(15) 0.8412(2) 0.0703(12) Uani 1 1 d . . . . .
F24 F 0.5479(2) 0.55780(11) 0.95827(19) 0.0460(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.011(4) . ?
Ru1 N2 2.020(3) . ?
Ru1 C5 2.142(5) . ?
Ru1 C2 2.163(5) . ?
Ru1 C6 2.177(5) . ?
Ru1 C3 2.178(5) . ?
Ru1 C4 2.201(4) . ?
Ru1 C1 2.208(4) . ?
Ru1 P1 2.6969(12) . ?
P1 N1 1.615(4) . ?
P1 N2 1.619(4) . ?
P1 C15 1.786(5) . ?
P1 C21 1.788(4) . ?
N1 C13 1.456(5) . ?
N2 C14 1.456(5) . ?
C1 C6 1.400(7) . ?
C1 C2 1.419(7) . ?
C1 C7 1.521(7) . ?
C2 C3 1.429(7) . ?
C2 C8 1.505(7) . ?
C3 C4 1.427(7) . ?
C3 C9 1.502(7) . ?
C4 C5 1.417(7) . ?
C4 C10 1.513(7) . ?
C5 C6 1.430(7) . ?
C5 C11 1.514(7) . ?
C6 C12 1.519(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.395(6) . ?
C15 C20 1.401(6) . ?
C16 C17 1.384(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(6) . ?
C21 C26 1.400(6) . ?
C22 C23 1.391(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.359(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
B1S C9S 1.622(6) . ?
B1S C1S 1.632(6) . ?
B1S C25S 1.638(6) . ?
B1S C17S 1.638(6) . ?
C1S C2S 1.399(6) . ?
C1S C6S 1.412(6) . ?
C2S C3S 1.391(6) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.384(6) . ?
C3S C7S 1.489(6) . ?
C4S C5S 1.371(6) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.395(6) . ?
C5S C8S 1.488(6) . ?
C6S H6SA 0.9500 . ?
C7S F6 1.298(6) . ?
C7S F4 1.323(6) . ?
C7S F5 1.325(6) . ?
C8S F2 1.287(6) . ?
C8S F3 1.299(6) . ?
C8S F1 1.340(6) . ?
C9S C10S 1.404(6) . ?
C9S C14S 1.418(6) . ?
C10S C11S 1.388(6) . ?
C10S H10D 0.9500 . ?
C11S C12S 1.380(6) . ?
C11S C15S 1.495(6) . ?
C12S C13S 1.382(6) . ?
C12S H12D 0.9500 . ?
C13S C14S 1.385(6) . ?
C13S C16S 1.498(6) . ?
C14S H14D 0.9500 . ?
C15S F8 1.275(6) . ?
C15S F7 1.287(6) . ?
C15S F9 1.307(7) . ?
C16S F10 1.304(5) . ?
C16S F12 1.316(5) . ?
C16S F11 1.336(5) . ?
C17S C18S 1.397(6) . ?
C17S C22S 1.405(6) . ?
C18S C19S 1.391(6) . ?
C18S H18B 0.9500 . ?
C19S C20S 1.392(6) . ?
C19S C23S 1.488(6) . ?
C20S C21S 1.383(6) . ?
C20S H20B 0.9500 . ?
C21S C22S 1.390(6) . ?
C21S C24S 1.484(6) . ?
C22S H22B 0.9500 . ?
C23S F13 1.291(5) . ?
C23S F14 1.323(5) . ?
C23S F15 1.324(6) . ?
C24S F16 1.271(5) . ?
C24S F17 1.319(5) . ?
C24S F18 1.360(6) . ?
C25S C30S 1.396(6) . ?
C25S C26S 1.398(6) . ?
C26S C27S 1.387(6) . ?
C26S H26B 0.9500 . ?
C27S C28S 1.387(6) . ?
C27S C31S 1.493(6) . ?
C28S C29S 1.385(6) . ?
C28S H28A 0.9500 . ?
C29S C30S 1.395(6) . ?
C29S C32S 1.492(6) . ?
C30S H30A 0.9500 . ?
C31S F20 1.325(6) . ?
C31S F21 1.330(5) . ?
C31S F19 1.340(6) . ?
C32S F24 1.324(5) . ?
C32S F22 1.327(6) . ?
C32S F23 1.338(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 72.93(14) . . ?
N1 Ru1 C5 129.43(18) . . ?
N2 Ru1 C5 125.73(18) . . ?
N1 Ru1 C2 125.49(17) . . ?
N2 Ru1 C2 129.48(17) . . ?
C5 Ru1 C2 81.59(18) . . ?
N1 Ru1 C6 106.39(17) . . ?
N2 Ru1 C6 159.22(17) . . ?
C5 Ru1 C6 38.67(19) . . ?
C2 Ru1 C6 68.51(18) . . ?
N1 Ru1 C3 158.56(18) . . ?
N2 Ru1 C3 106.40(16) . . ?
C5 Ru1 C3 69.07(19) . . ?
C2 Ru1 C3 38.42(18) . . ?
C6 Ru1 C3 81.86(18) . . ?
N1 Ru1 C4 163.39(18) . . ?
N2 Ru1 C4 105.39(17) . . ?
C5 Ru1 C4 38.06(19) . . ?
C2 Ru1 C4 68.78(18) . . ?
C6 Ru1 C4 69.10(19) . . ?
C3 Ru1 C4 38.04(18) . . ?
N1 Ru1 C1 105.62(16) . . ?
N2 Ru1 C1 163.53(17) . . ?
C5 Ru1 C1 68.32(19) . . ?
C2 Ru1 C1 37.88(18) . . ?
C6 Ru1 C1 37.25(18) . . ?
C3 Ru1 C1 68.73(18) . . ?
C4 Ru1 C1 80.69(18) . . ?
N1 Ru1 P1 36.59(10) . . ?
N2 Ru1 P1 36.74(10) . . ?
C5 Ru1 P1 143.41(14) . . ?
C2 Ru1 P1 135.00(12) . . ?
C6 Ru1 P1 141.22(14) . . ?
C3 Ru1 P1 136.61(13) . . ?
C4 Ru1 P1 141.27(13) . . ?
C1 Ru1 P1 137.77(12) . . ?
N1 P1 N2 95.57(18) . . ?
N1 P1 C15 113.4(2) . . ?
N2 P1 C15 114.0(2) . . ?
N1 P1 C21 112.5(2) . . ?
N2 P1 C21 114.1(2) . . ?
C15 P1 C21 107.1(2) . . ?
N1 P1 Ru1 47.91(13) . . ?
N2 P1 Ru1 48.25(13) . . ?
C15 P1 Ru1 132.96(15) . . ?
C21 P1 Ru1 119.92(15) . . ?
C13 N1 P1 126.1(3) . . ?
C13 N1 Ru1 137.4(3) . . ?
P1 N1 Ru1 95.50(17) . . ?
C14 N2 P1 125.5(3) . . ?
C14 N2 Ru1 136.4(3) . . ?
P1 N2 Ru1 95.01(17) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 120.7(5) . . ?
C2 C1 C7 119.1(5) . . ?
C6 C1 Ru1 70.2(3) . . ?
C2 C1 Ru1 69.4(3) . . ?
C7 C1 Ru1 129.9(3) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 C8 120.3(5) . . ?
C3 C2 C8 119.0(5) . . ?
C1 C2 Ru1 72.7(3) . . ?
C3 C2 Ru1 71.3(3) . . ?
C8 C2 Ru1 129.3(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 C9 120.6(5) . . ?
C2 C3 C9 120.0(5) . . ?
C4 C3 Ru1 71.8(3) . . ?
C2 C3 Ru1 70.2(3) . . ?
C9 C3 Ru1 128.3(3) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C10 119.2(5) . . ?
C3 C4 C10 121.8(5) . . ?
C5 C4 Ru1 68.7(3) . . ?
C3 C4 Ru1 70.1(3) . . ?
C10 C4 Ru1 130.4(4) . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 C11 119.1(5) . . ?
C6 C5 C11 119.5(5) . . ?
C4 C5 Ru1 73.2(3) . . ?
C6 C5 Ru1 72.0(3) . . ?
C11 C5 Ru1 127.3(4) . . ?
C1 C6 C5 119.3(5) . . ?
C1 C6 C12 121.6(5) . . ?
C5 C6 C12 119.1(5) . . ?
C1 C6 Ru1 72.6(3) . . ?
C5 C6 Ru1 69.4(3) . . ?
C12 C6 Ru1 128.2(3) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.4(4) . . ?
C16 C15 P1 119.7(3) . . ?
C20 C15 P1 120.9(4) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C15 119.8(5) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 P1 118.8(3) . . ?
C26 C21 P1 121.8(3) . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C9S B1S C1S 113.2(3) . . ?
C9S B1S C25S 114.7(4) . . ?
C1S B1S C25S 103.2(3) . . ?
C9S B1S C17S 102.2(3) . . ?
C1S B1S C17S 113.5(3) . . ?
C25S B1S C17S 110.5(3) . . ?
C2S C1S C6S 115.1(4) . . ?
C2S C1S B1S 121.9(4) . . ?
C6S C1S B1S 122.4(4) . . ?
C3S C2S C1S 123.0(4) . . ?
C3S C2S H2SA 118.5 . . ?
C1S C2S H2SA 118.5 . . ?
C4S C3S C2S 120.2(4) . . ?
C4S C3S C7S 120.6(4) . . ?
C2S C3S C7S 119.2(4) . . ?
C5S C4S C3S 118.7(4) . . ?
C5S C4S H4SA 120.6 . . ?
C3S C4S H4SA 120.6 . . ?
C4S C5S C6S 121.1(4) . . ?
C4S C5S C8S 120.2(4) . . ?
C6S C5S C8S 118.6(4) . . ?
C5S C6S C1S 121.8(4) . . ?
C5S C6S H6SA 119.1 . . ?
C1S C6S H6SA 119.1 . . ?
F6 C7S F4 106.8(4) . . ?
F6 C7S F5 104.0(5) . . ?
F4 C7S F5 103.9(4) . . ?
F6 C7S C3S 113.7(4) . . ?
F4 C7S C3S 114.1(4) . . ?
F5 C7S C3S 113.3(4) . . ?
F2 C8S F3 108.5(5) . . ?
F2 C8S F1 104.2(5) . . ?
F3 C8S F1 102.6(4) . . ?
F2 C8S C5S 113.4(4) . . ?
F3 C8S C5S 115.0(4) . . ?
F1 C8S C5S 112.1(4) . . ?
C10S C9S C14S 114.3(4) . . ?
C10S C9S B1S 124.1(4) . . ?
C14S C9S B1S 121.0(4) . . ?
C11S C10S C9S 123.0(4) . . ?
C11S C10S H10D 118.5 . . ?
C9S C10S H10D 118.5 . . ?
C12S C11S C10S 120.8(4) . . ?
C12S C11S C15S 119.8(4) . . ?
C10S C11S C15S 119.3(4) . . ?
C11S C12S C13S 118.3(4) . . ?
C11S C12S H12D 120.9 . . ?
C13S C12S H12D 120.9 . . ?
C12S C13S C14S 120.9(4) . . ?
C12S C13S C16S 119.2(4) . . ?
C14S C13S C16S 119.9(4) . . ?
C13S C14S C9S 122.7(4) . . ?
C13S C14S H14D 118.7 . . ?
C9S C14S H14D 118.7 . . ?
F8 C15S F7 107.5(6) . . ?
F8 C15S F9 105.0(6) . . ?
F7 C15S F9 102.5(5) . . ?
F8 C15S C11S 114.4(4) . . ?
F7 C15S C11S 114.9(4) . . ?
F9 C15S C11S 111.5(5) . . ?
F10 C16S F12 108.6(4) . . ?
F10 C16S F11 104.7(4) . . ?
F12 C16S F11 104.2(4) . . ?
F10 C16S C13S 112.8(4) . . ?
F12 C16S C13S 113.2(4) . . ?
F11 C16S C13S 112.7(4) . . ?
C18S C17S C22S 115.7(4) . . ?
C18S C17S B1S 124.1(4) . . ?
C22S C17S B1S 119.6(4) . . ?
C19S C18S C17S 122.3(4) . . ?
C19S C18S H18B 118.8 . . ?
C17S C18S H18B 118.8 . . ?
C18S C19S C20S 120.8(4) . . ?
C18S C19S C23S 120.4(4) . . ?
C20S C19S C23S 118.8(4) . . ?
C21S C20S C19S 118.1(4) . . ?
C21S C20S H20B 121.0 . . ?
C19S C20S H20B 121.0 . . ?
C20S C21S C22S 120.8(4) . . ?
C20S C21S C24S 119.5(4) . . ?
C22S C21S C24S 119.7(4) . . ?
C21S C22S C17S 122.3(4) . . ?
C21S C22S H22B 118.9 . . ?
C17S C22S H22B 118.9 . . ?
F13 C23S F14 107.1(4) . . ?
F13 C23S F15 106.5(5) . . ?
F14 C23S F15 102.7(4) . . ?
F13 C23S C19S 113.6(4) . . ?
F14 C23S C19S 113.2(4) . . ?
F15 C23S C19S 112.9(4) . . ?
F16 C24S F17 108.3(4) . . ?
F16 C24S F18 105.4(5) . . ?
F17 C24S F18 101.4(4) . . ?
F16 C24S C21S 115.3(4) . . ?
F17 C24S C21S 114.1(4) . . ?
F18 C24S C21S 111.2(4) . . ?
C30S C25S C26S 115.5(4) . . ?
C30S C25S B1S 122.8(4) . . ?
C26S C25S B1S 121.4(4) . . ?
C27S C26S C25S 122.6(4) . . ?
C27S C26S H26B 118.7 . . ?
C25S C26S H26B 118.7 . . ?
C28S C27S C26S 121.0(4) . . ?
C28S C27S C31S 120.0(4) . . ?
C26S C27S C31S 118.9(4) . . ?
C29S C28S C27S 117.6(4) . . ?
C29S C28S H28A 121.2 . . ?
C27S C28S H28A 121.2 . . ?
C28S C29S C30S 121.0(4) . . ?
C28S C29S C32S 118.9(4) . . ?
C30S C29S C32S 120.1(4) . . ?
C29S C30S C25S 122.2(4) . . ?
C29S C30S H30A 118.9 . . ?
C25S C30S H30A 118.9 . . ?
F20 C31S F21 107.2(4) . . ?
F20 C31S F19 105.2(4) . . ?
F21 C31S F19 105.9(4) . . ?
F20 C31S C27S 112.7(4) . . ?
F21 C31S C27S 113.3(4) . . ?
F19 C31S C27S 112.1(4) . . ?
F24 C32S F22 105.7(4) . . ?
F24 C32S F23 104.9(4) . . ?
F22 C32S F23 106.6(4) . . ?
F24 C32S C29S 113.6(4) . . ?
F22 C32S C29S 112.8(4) . . ?
F23 C32S C29S 112.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C13 178.6(4) . . . . ?
C15 P1 N1 C13 -62.2(4) . . . . ?
C21 P1 N1 C13 59.6(4) . . . . ?
Ru1 P1 N1 C13 170.3(5) . . . . ?
N2 P1 N1 Ru1 8.3(2) . . . . ?
C15 P1 N1 Ru1 127.56(19) . . . . ?
C21 P1 N1 Ru1 -110.67(19) . . . . ?
N1 P1 N2 C14 -171.1(4) . . . . ?
C15 P1 N2 C14 70.2(4) . . . . ?
C21 P1 N2 C14 -53.3(4) . . . . ?
Ru1 P1 N2 C14 -162.8(5) . . . . ?
N1 P1 N2 Ru1 -8.3(2) . . . . ?
C15 P1 N2 Ru1 -127.02(18) . . . . ?
C21 P1 N2 Ru1 109.4(2) . . . . ?
C6 C1 C2 C3 -4.5(7) . . . . ?
C7 C1 C2 C3 179.9(4) . . . . ?
Ru1 C1 C2 C3 -54.9(4) . . . . ?
C6 C1 C2 C8 176.3(4) . . . . ?
C7 C1 C2 C8 0.7(7) . . . . ?
Ru1 C1 C2 C8 125.9(4) . . . . ?
C6 C1 C2 Ru1 50.5(4) . . . . ?
C7 C1 C2 Ru1 -125.1(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C8 C2 C3 C4 -179.6(4) . . . . ?
Ru1 C2 C3 C4 -54.4(4) . . . . ?
C1 C2 C3 C9 179.2(4) . . . . ?
C8 C2 C3 C9 -1.6(7) . . . . ?
Ru1 C2 C3 C9 123.6(4) . . . . ?
C1 C2 C3 Ru1 55.6(4) . . . . ?
C8 C2 C3 Ru1 -125.2(4) . . . . ?
C2 C3 C4 C5 3.4(7) . . . . ?
C9 C3 C4 C5 -174.6(4) . . . . ?
Ru1 C3 C4 C5 -50.2(4) . . . . ?
C2 C3 C4 C10 179.6(4) . . . . ?
C9 C3 C4 C10 1.6(7) . . . . ?
Ru1 C3 C4 C10 125.9(5) . . . . ?
C2 C3 C4 Ru1 53.6(4) . . . . ?
C9 C3 C4 Ru1 -124.4(4) . . . . ?
C3 C4 C5 C6 -4.9(7) . . . . ?
C10 C4 C5 C6 178.8(4) . . . . ?
Ru1 C4 C5 C6 -55.8(4) . . . . ?
C3 C4 C5 C11 174.7(4) . . . . ?
C10 C4 C5 C11 -1.6(7) . . . . ?
Ru1 C4 C5 C11 123.8(4) . . . . ?
C3 C4 C5 Ru1 50.8(4) . . . . ?
C10 C4 C5 Ru1 -125.4(4) . . . . ?
C2 C1 C6 C5 3.0(7) . . . . ?
C7 C1 C6 C5 178.5(4) . . . . ?
Ru1 C1 C6 C5 53.1(4) . . . . ?
C2 C1 C6 C12 -174.7(4) . . . . ?
C7 C1 C6 C12 0.8(7) . . . . ?
Ru1 C1 C6 C12 -124.6(5) . . . . ?
C2 C1 C6 Ru1 -50.1(4) . . . . ?
C7 C1 C6 Ru1 125.4(4) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
C11 C5 C6 C1 -177.9(4) . . . . ?
Ru1 C5 C6 C1 -54.6(4) . . . . ?
C4 C5 C6 C12 179.5(4) . . . . ?
C11 C5 C6 C12 -0.1(7) . . . . ?
Ru1 C5 C6 C12 123.1(4) . . . . ?
C4 C5 C6 Ru1 56.3(4) . . . . ?
C11 C5 C6 Ru1 -123.3(4) . . . . ?
N1 P1 C15 C16 -90.7(4) . . . . ?
N2 P1 C15 C16 17.3(4) . . . . ?
C21 P1 C15 C16 144.5(3) . . . . ?
Ru1 P1 C15 C16 -37.2(4) . . . . ?
N1 P1 C15 C20 86.6(4) . . . . ?
N2 P1 C15 C20 -165.4(3) . . . . ?
C21 P1 C15 C20 -38.1(4) . . . . ?
Ru1 P1 C15 C20 140.1(3) . . . . ?
C20 C15 C16 C17 0.8(6) . . . . ?
P1 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C15 -0.8(7) . . . . ?
C16 C15 C20 C19 0.1(7) . . . . ?
P1 C15 C20 C19 -177.3(4) . . . . ?
N1 P1 C21 C22 24.8(4) . . . . ?
N2 P1 C21 C22 -82.7(4) . . . . ?
C15 P1 C21 C22 150.1(4) . . . . ?
Ru1 P1 C21 C22 -28.5(4) . . . . ?
N1 P1 C21 C26 -156.9(4) . . . . ?
N2 P1 C21 C26 95.6(4) . . . . ?
C15 P1 C21 C26 -31.6(4) . . . . ?
Ru1 P1 C21 C26 149.9(3) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
P1 C21 C22 C23 179.2(3) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C24 C25 C26 C21 -0.9(7) . . . . ?
C22 C21 C26 C25 -0.3(7) . . . . ?
P1 C21 C26 C25 -178.6(3) . . . . ?
C9S B1S C1S C2S 161.1(4) . . . . ?
C25S B1S C1S C2S -74.4(5) . . . . ?
C17S B1S C1S C2S 45.3(5) . . . . ?
C9S B1S C1S C6S -27.9(5) . . . . ?
C25S B1S C1S C6S 96.6(5) . . . . ?
C17S B1S C1S C6S -143.8(4) . . . . ?
C6S C1S C2S C3S -2.0(6) . . . . ?
B1S C1S C2S C3S 169.6(4) . . . . ?
C1S C2S C3S C4S 2.5(6) . . . . ?
C1S C2S C3S C7S -177.3(4) . . . . ?
C2S C3S C4S C5S -1.0(6) . . . . ?
C7S C3S C4S C5S 178.8(4) . . . . ?
C3S C4S C5S C6S -0.7(7) . . . . ?
C3S C4S C5S C8S 177.6(4) . . . . ?
C4S C5S C6S C1S 1.1(7) . . . . ?
C8S C5S C6S C1S -177.3(4) . . . . ?
C2S C1S C6S C5S 0.2(6) . . . . ?
B1S C1S C6S C5S -171.3(4) . . . . ?
C4S C3S C7S F6 -126.5(5) . . . . ?
C2S C3S C7S F6 53.3(7) . . . . ?
C4S C3S C7S F4 -3.7(7) . . . . ?
C2S C3S C7S F4 176.1(4) . . . . ?
C4S C3S C7S F5 115.0(5) . . . . ?
C2S C3S C7S F5 -65.2(6) . . . . ?
C4S C5S C8S F2 -81.6(6) . . . . ?
C6S C5S C8S F2 96.8(6) . . . . ?
C4S C5S C8S F3 152.6(5) . . . . ?
C6S C5S C8S F3 -29.0(6) . . . . ?
C4S C5S C8S F1 36.0(6) . . . . ?
C6S C5S C8S F1 -145.6(5) . . . . ?
C1S B1S C9S C10S 149.7(4) . . . . ?
C25S B1S C9S C10S 31.7(6) . . . . ?
C17S B1S C9S C10S -87.9(4) . . . . ?
C1S B1S C9S C14S -39.8(5) . . . . ?
C25S B1S C9S C14S -157.8(4) . . . . ?
C17S B1S C9S C14S 82.6(4) . . . . ?
C14S C9S C10S C11S 0.0(6) . . . . ?
B1S C9S C10S C11S 171.1(4) . . . . ?
C9S C10S C11S C12S 0.0(7) . . . . ?
C9S C10S C11S C15S 178.6(4) . . . . ?
C10S C11S C12S C13S 0.2(7) . . . . ?
C15S C11S C12S C13S -178.5(4) . . . . ?
C11S C12S C13S C14S -0.3(7) . . . . ?
C11S C12S C13S C16S 179.3(4) . . . . ?
C12S C13S C14S C9S 0.3(7) . . . . ?
C16S C13S C14S C9S -179.3(4) . . . . ?
C10S C9S C14S C13S -0.2(6) . . . . ?
B1S C9S C14S C13S -171.6(4) . . . . ?
C12S C11S C15S F8 -20.3(8) . . . . ?
C10S C11S C15S F8 161.1(6) . . . . ?
C12S C11S C15S F7 -145.2(5) . . . . ?
C10S C11S C15S F7 36.1(7) . . . . ?
C12S C11S C15S F9 98.7(6) . . . . ?
C10S C11S C15S F9 -80.0(6) . . . . ?
C12S C13S C16S F10 -72.6(6) . . . . ?
C14S C13S C16S F10 107.0(5) . . . . ?
C12S C13S C16S F12 163.6(4) . . . . ?
C14S C13S C16S F12 -16.8(6) . . . . ?
C12S C13S C16S F11 45.6(6) . . . . ?
C14S C13S C16S F11 -134.7(4) . . . . ?
C9S B1S C17S C18S -89.9(5) . . . . ?
C1S B1S C17S C18S 32.3(6) . . . . ?
C25S B1S C17S C18S 147.7(4) . . . . ?
C9S B1S C17S C22S 80.6(4) . . . . ?
C1S B1S C17S C22S -157.2(4) . . . . ?
C25S B1S C17S C22S -41.9(5) . . . . ?
C22S C17S C18S C19S -0.6(6) . . . . ?
B1S C17S C18S C19S 170.1(4) . . . . ?
C17S C18S C19S C20S 1.2(7) . . . . ?
C17S C18S C19S C23S -179.8(4) . . . . ?
C18S C19S C20S C21S -0.5(6) . . . . ?
C23S C19S C20S C21S -179.5(4) . . . . ?
C19S C20S C21S C22S -0.8(6) . . . . ?
C19S C20S C21S C24S 180.0(4) . . . . ?
C20S C21S C22S C17S 1.4(6) . . . . ?
C24S C21S C22S C17S -179.4(4) . . . . ?
C18S C17S C22S C21S -0.6(6) . . . . ?
B1S C17S C22S C21S -171.8(4) . . . . ?
C18S C19S C23S F13 149.5(5) . . . . ?
C20S C19S C23S F13 -31.5(6) . . . . ?
C18S C19S C23S F14 27.1(6) . . . . ?
C20S C19S C23S F14 -153.9(4) . . . . ?
C18S C19S C23S F15 -89.1(5) . . . . ?
C20S C19S C23S F15 89.9(5) . . . . ?
C20S C21S C24S F16 -165.8(5) . . . . ?
C22S C21S C24S F16 14.9(7) . . . . ?
C20S C21S C24S F17 -39.6(6) . . . . ?
C22S C21S C24S F17 141.1(4) . . . . ?
C20S C21S C24S F18 74.3(5) . . . . ?
C22S C21S C24S F18 -105.0(5) . . . . ?
C9S B1S C25S C30S 34.1(5) . . . . ?
C1S B1S C25S C30S -89.5(5) . . . . ?
C17S B1S C25S C30S 148.9(4) . . . . ?
C9S B1S C25S C26S -152.0(4) . . . . ?
C1S B1S C25S C26S 84.5(4) . . . . ?
C17S B1S C25S C26S -37.2(5) . . . . ?
C30S C25S C26S C27S -1.0(6) . . . . ?
B1S C25S C26S C27S -175.3(4) . . . . ?
C25S C26S C27S C28S -1.0(6) . . . . ?
C25S C26S C27S C31S -178.5(4) . . . . ?
C26S C27S C28S C29S 1.5(6) . . . . ?
C31S C27S C28S C29S 179.0(4) . . . . ?
C27S C28S C29S C30S -0.1(6) . . . . ?
C27S C28S C29S C32S 179.9(4) . . . . ?
C28S C29S C30S C25S -1.9(6) . . . . ?
C32S C29S C30S C25S 178.1(4) . . . . ?
C26S C25S C30S C29S 2.3(6) . . . . ?
B1S C25S C30S C29S 176.6(4) . . . . ?
C28S C27S C31S F20 135.9(5) . . . . ?
C26S C27S C31S F20 -46.6(6) . . . . ?
C28S C27S C31S F21 14.0(6) . . . . ?
C26S C27S C31S F21 -168.5(4) . . . . ?
C28S C27S C31S F19 -105.7(5) . . . . ?
C26S C27S C31S F19 71.8(5) . . . . ?
C28S C29S C32S F24 33.3(6) . . . . ?
C30S C29S C32S F24 -146.7(4) . . . . ?
C28S C29S C32S F22 -87.0(5) . . . . ?
C30S C29S C32S F22 93.1(5) . . . . ?
C28S C29S C32S F23 152.4(4) . . . . ?
C30S C29S C32S F23 -27.6(6) . . . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.113

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT213_me_ph_barf          
;
PROBLEM: High ADP max/min ratio for fluorine atoms
RESPONSE: -CF3 groups in the anion are dynamically disordered. Due to rather
low quality of diffraction data it is impractical to split positions of the
fluorine atoms.
;
