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

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

data_test2_a
_database_code_depnum_ccdc_archive 'CCDC 2011496'
loop_
_audit_author_name
_audit_author_address
'MARCIO DE ARAUJO' 'Universidade Federal do Parana'
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_date             2019-04-04T16:27:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
'bis(acetonitrile)bis[N,N-bis(diphenylphosphanyl)2-benzyl-k2 P,P]        trichlorodiruthenium tetrafluoroborate'
_chemical_name_common            
'bi[s(acetonitrile)bis[diphenylphosphanyl)2-benzyl]trichlorodiruthenium tetrafluo'
_chemical_formula_moiety         'C66 H60 B Cl3 F4 N4 P4 Ru2'
_chemical_formula_sum            'C66 H60 B Cl3 F4 N4 P4 Ru2'
_chemical_formula_weight         1428.36
_chemical_melting_point          none
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc


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

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

_cell_length_a                   10.8878(5)
_cell_length_b                   19.1910(9)
_cell_length_c                   31.0546(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.354(2)
_cell_angle_gamma                90
_cell_volume                     6419.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6363
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      22.831

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_special_details           
;
 none
;

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

_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (version 2012/1; Bruker, 2012) was used to perform the numerical
        absorption correction based on the indexed faces of the crystal.
;
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_T_max  0.9387

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

_diffrn_source                   'micro-focus tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2° φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.1705
_diffrn_reflns_number            54349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             15422
_reflns_number_gt                8031
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         15422
_refine_ls_number_parameters     759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.11

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.60927(4) 0.28619(2) 0.415618(12) 0.02545(11) Uani 1 1 d . . .
Ru1 Ru 0.42906(4) 0.33886(2) 0.331235(12) 0.02613(11) Uani 1 1 d . . .
Cl3 Cl 0.63280(12) 0.38750(6) 0.36633(4) 0.0345(3) Uani 1 1 d . . .
Cl2 Cl 0.39675(11) 0.32767(6) 0.40987(4) 0.0327(3) Uani 1 1 d . . .
Cl1 Cl 0.52576(11) 0.22757(6) 0.34618(4) 0.0324(3) Uani 1 1 d . . .
P1 P 0.25851(12) 0.29342(7) 0.29288(4) 0.0286(3) Uani 1 1 d . . .
P3 P 0.60069(12) 0.19838(7) 0.46239(4) 0.0293(3) Uani 1 1 d . . .
P4 P 0.68436(12) 0.32208(7) 0.48279(4) 0.0311(3) Uani 1 1 d . . .
P2 P 0.45033(12) 0.33879(7) 0.26102(4) 0.0311(3) Uani 1 1 d . . .
N4 N 0.7773(4) 0.2558(2) 0.40591(13) 0.0351(10) Uani 1 1 d . . .
N3 N 0.3609(4) 0.4358(2) 0.32747(13) 0.0361(11) Uani 1 1 d . . .
N2 N 0.6524(4) 0.2468(2) 0.50787(12) 0.0315(10) Uani 1 1 d . . .
N1 N 0.3147(3) 0.2958(2) 0.24410(11) 0.0297(10) Uani 1 1 d . . .
C2 C 0.2658(6) 0.2051(3) 0.18458(17) 0.0467(15) Uani 1 1 d . . .
C32 C 0.6733(5) 0.2330(3) 0.55554(15) 0.0466(15) Uani 1 1 d . . .
H32A H 0.6846 0.2771 0.5708 0.056 Uiso 1 1 calc R . .
H32B H 0.7494 0.2065 0.5626 0.056 Uiso 1 1 calc R . .
C1 C 0.2585(5) 0.2792(3) 0.19929(15) 0.0404(14) Uani 1 1 d . . .
H1A H 0.2977 0.3083 0.1797 0.048 Uiso 1 1 calc R . .
H1B H 0.1716 0.2923 0.196 0.048 Uiso 1 1 calc R . .
C14 C 0.4391(5) 0.4219(3) 0.23232(15) 0.0371(13) Uani 1 1 d . . .
C40 C 0.3537(5) 0.1893(3) 0.47499(18) 0.0504(16) Uani 1 1 d . . .
H40 H 0.3557 0.2378 0.4759 0.06 Uiso 1 1 calc R . .
C22 C 0.1943(6) 0.1059(3) 0.3484(2) 0.0577(18) Uani 1 1 d . . .
H22 H 0.2221 0.0827 0.3743 0.069 Uiso 1 1 calc R . .
C46 C 0.8157(5) 0.1198(3) 0.48764(17) 0.0396(13) Uani 1 1 d . . .
H46 H 0.8233 0.1444 0.5137 0.048 Uiso 1 1 calc R . .
C13 C 0.6828(5) 0.2771(3) 0.26954(18) 0.0517(16) Uani 1 1 d . . .
H13 H 0.6833 0.2838 0.2992 0.062 Uiso 1 1 calc R . .
C53 C 0.4512(6) 0.4398(3) 0.54335(18) 0.0557(17) Uani 1 1 d . . .
H53 H 0.3667 0.4395 0.5452 0.067 Uiso 1 1 calc R . .
C49 C 0.7955(6) 0.0475(3) 0.41064(19) 0.0554(17) Uani 1 1 d . . .
H49 H 0.7877 0.0224 0.3848 0.067 Uiso 1 1 calc R . .
C31 C 0.0434(5) 0.3682(3) 0.25284(19) 0.0496(15) Uani 1 1 d . . .
H31 H 0.0643 0.3571 0.2257 0.059 Uiso 1 1 calc R . .
C33 C 0.5684(6) 0.1934(3) 0.57185(16) 0.0483(15) Uani 1 1 d . . .
C25 C 0.1164(5) 0.1737(3) 0.27068(19) 0.0537(16) Uani 1 1 d . . .
H25 H 0.0895 0.1959 0.2444 0.064 Uiso 1 1 calc R . .
C56 C 0.7004(6) 0.4383(3) 0.53845(18) 0.0515(16) Uani 1 1 d . . .
H56 H 0.7853 0.4379 0.5374 0.062 Uiso 1 1 calc R . .
C48 C 0.8970(6) 0.0384(3) 0.4414(2) 0.0576(17) Uani 1 1 d . . .
H48 H 0.9595 0.0081 0.4359 0.069 Uiso 1 1 calc R . .
C41 C 0.2454(6) 0.1545(4) 0.4797(2) 0.0669(19) Uani 1 1 d . . .
H41 H 0.1755 0.1793 0.4848 0.08 Uiso 1 1 calc R . .
C19 C 0.3261(6) 0.4547(3) 0.22168(18) 0.0547(16) Uani 1 1 d . . .
H19 H 0.2531 0.4315 0.2251 0.066 Uiso 1 1 calc R . .
C54 C 0.5264(7) 0.4880(3) 0.5662(2) 0.0641(19) Uani 1 1 d . . .
H54 H 0.4939 0.5209 0.5835 0.077 Uiso 1 1 calc R . .
C47 C 0.9084(5) 0.0733(3) 0.48040(19) 0.0530(16) Uani 1 1 d . . .
H47 H 0.9768 0.066 0.5016 0.064 Uiso 1 1 calc R . .
C44 C 0.4523(6) 0.0809(3) 0.4662(2) 0.0641(19) Uani 1 1 d . . .
H44 H 0.5217 0.0551 0.4618 0.077 Uiso 1 1 calc R . .
C55 C 0.6521(7) 0.4872(3) 0.5632(2) 0.071(2) Uani 1 1 d . . .
H55 H 0.7041 0.5203 0.5782 0.085 Uiso 1 1 calc R . .
C65 C 0.8710(6) 0.2382(3) 0.39876(19) 0.0496(16) Uani 1 1 d . . .
C12 C 0.7856(6) 0.2477(3) 0.2548(2) 0.0618(18) Uani 1 1 d . . .
H12 H 0.8542 0.2343 0.2745 0.074 Uiso 1 1 calc R . .
C58 C 0.9362(6) 0.3000(3) 0.5190(2) 0.0632(18) Uani 1 1 d . . .
H58 H 0.9094 0.2658 0.5367 0.076 Uiso 1 1 calc R . .
C29 C -0.0934(6) 0.4246(3) 0.2955(3) 0.073(2) Uani 1 1 d . . .
H29 H -0.1635 0.4515 0.2973 0.088 Uiso 1 1 calc R . .
C9 C 0.5835(6) 0.2872(4) 0.19726(18) 0.066(2) Uani 1 1 d . . .
H9 H 0.5158 0.3006 0.1772 0.079 Uiso 1 1 calc R . .
C30 C -0.0622(6) 0.4081(3) 0.2561(2) 0.0634(19) Uani 1 1 d . . .
H30 H -0.1115 0.4236 0.2309 0.076 Uiso 1 1 calc R . .
C11 C 0.7851(6) 0.2386(3) 0.2117(2) 0.0615(18) Uani 1 1 d . . .
H11 H 0.8538 0.2186 0.2018 0.074 Uiso 1 1 calc R . .
C3 C 0.3530(6) 0.1579(3) 0.2022(2) 0.0639(18) Uani 1 1 d . . .
H3 H 0.41 0.1709 0.2261 0.077 Uiso 1 1 calc R . .
C63 C 0.3240(6) 0.4904(3) 0.32554(19) 0.0568(17) Uani 1 1 d . . .
C15 C 0.5456(6) 0.4560(3) 0.22551(19) 0.0665(19) Uani 1 1 d . . .
H15 H 0.6224 0.4342 0.2319 0.08 Uiso 1 1 calc R . .
C34 C 0.5805(8) 0.1248(4) 0.5835(2) 0.083(2) Uani 1 1 d . . .
H34 H 0.6547 0.1021 0.5813 0.1 Uiso 1 1 calc R . .
C23 C 0.1094(6) 0.0750(3) 0.3178(3) 0.067(2) Uani 1 1 d . . .
H23 H 0.0769 0.0317 0.3234 0.081 Uiso 1 1 calc R . .
C62 C 0.8942(6) 0.3881(4) 0.4651(2) 0.0664(19) Uani 1 1 d . . .
H62 H 0.8378 0.4136 0.4459 0.08 Uiso 1 1 calc R . .
C28 C -0.0219(6) 0.4016(4) 0.3325(2) 0.086(3) Uani 1 1 d . . .
H28 H -0.0444 0.412 0.3596 0.103 Uiso 1 1 calc R . .
C42 C 0.2414(6) 0.0836(4) 0.4767(2) 0.073(2) Uani 1 1 d . . .
H42 H 0.1683 0.0601 0.4794 0.087 Uiso 1 1 calc R . .
C38 C 0.4591(7) 0.2263(4) 0.5766(2) 0.082(2) Uani 1 1 d . . .
H38 H 0.4495 0.2735 0.5701 0.098 Uiso 1 1 calc R . .
C10 C 0.6865(7) 0.2580(4) 0.1826(2) 0.077(2) Uani 1 1 d . . .
H10 H 0.6877 0.2519 0.153 0.092 Uiso 1 1 calc R . .
B B 0.9821(9) 0.3745(5) 0.1198(3) 0.072(2) Uani 1 1 d . . .
C24 C 0.0715(7) 0.1075(3) 0.2789(2) 0.074(2) Uani 1 1 d . . .
H24 H 0.0156 0.0853 0.2578 0.089 Uiso 1 1 calc R . .
C18 C 0.3213(8) 0.5221(3) 0.2059(2) 0.079(2) Uani 1 1 d . . .
H18 H 0.2451 0.5445 0.1995 0.094 Uiso 1 1 calc R . .
C43 C 0.3432(7) 0.0474(3) 0.4700(2) 0.078(2) Uani 1 1 d . . .
H43 H 0.3392 -0.0009 0.4678 0.094 Uiso 1 1 calc R . .
C7 C 0.1801(8) 0.1830(4) 0.1503(2) 0.096(3) Uani 1 1 d . . .
H7 H 0.119 0.2135 0.1378 0.115 Uiso 1 1 calc R . .
C27 C 0.0833(6) 0.3631(4) 0.3299(2) 0.068(2) Uani 1 1 d . . .
H27 H 0.1329 0.349 0.3554 0.082 Uiso 1 1 calc R . .
C16 C 0.5375(9) 0.5231(4) 0.2091(2) 0.094(3) Uani 1 1 d . . .
H16 H 0.6096 0.5461 0.2044 0.113 Uiso 1 1 calc R . .
C37 C 0.3617(8) 0.1889(7) 0.5911(2) 0.109(4) Uani 1 1 d . . .
H37 H 0.2868 0.2106 0.5937 0.131 Uiso 1 1 calc R . .
C36 C 0.3791(12) 0.1208(7) 0.6011(3) 0.123(5) Uani 1 1 d . . .
H36 H 0.3143 0.0956 0.61 0.147 Uiso 1 1 calc R . .
C26 C 0.1163(5) 0.3452(3) 0.29017(17) 0.0360(13) Uani 1 1 d . . .
C60 C 1.1036(8) 0.3639(6) 0.4946(3) 0.116(4) Uani 1 1 d . . .
H60 H 1.1882 0.3719 0.4957 0.139 Uiso 1 1 calc R . .
C21 C 0.2393(5) 0.1712(3) 0.34110(18) 0.0438(14) Uani 1 1 d . . .
H21 H 0.2958 0.1925 0.3625 0.053 Uiso 1 1 calc R . .
C4 C 0.3587(9) 0.0922(4) 0.1857(3) 0.095(3) Uani 1 1 d . . .
H4 H 0.42 0.0616 0.1981 0.114 Uiso 1 1 calc R . .
C20 C 0.2011(5) 0.2059(3) 0.30195(16) 0.0347(12) Uani 1 1 d . . .
C59 C 1.0617(7) 0.3138(5) 0.5204(3) 0.091(3) Uani 1 1 d . . .
H59 H 1.119 0.2885 0.5393 0.109 Uiso 1 1 calc R . .
C8 C 0.5799(5) 0.2966(3) 0.24077(16) 0.0371(13) Uani 1 1 d . . .
C17 C 0.4273(10) 0.5561(4) 0.1998(2) 0.098(3) Uani 1 1 d . . .
H17 H 0.4237 0.6015 0.1892 0.117 Uiso 1 1 calc R . .
C50 C 0.7046(5) 0.0938(3) 0.41798(16) 0.0446(15) Uani 1 1 d . . .
H50 H 0.6367 0.1009 0.3966 0.053 Uiso 1 1 calc R . .
C66 C 0.9889(6) 0.2114(4) 0.3896(3) 0.101(3) Uani 1 1 d . . .
H66A H 0.9914 0.1618 0.3939 0.152 Uiso 1 1 calc R . .
H66B H 1.0552 0.2328 0.4088 0.152 Uiso 1 1 calc R . .
H66C H 0.9981 0.2217 0.36 0.152 Uiso 1 1 calc R . .
C45 C 0.7130(5) 0.1299(2) 0.45686(16) 0.0310(12) Uani 1 1 d . . .
C61 C 1.0195(8) 0.4018(5) 0.4672(3) 0.103(3) Uani 1 1 d . . .
H61 H 1.0465 0.4367 0.45 0.124 Uiso 1 1 calc R . .
C39 C 0.4599(5) 0.1523(3) 0.46892(16) 0.0351(13) Uani 1 1 d . . .
C35 C 0.4866(11) 0.0884(5) 0.5985(3) 0.122(4) Uani 1 1 d . . .
H35 H 0.4976 0.0419 0.6067 0.146 Uiso 1 1 calc R . .
C51 C 0.6249(5) 0.3895(3) 0.51491(16) 0.0358(13) Uani 1 1 d . . .
C5 C 0.2763(12) 0.0714(4) 0.1514(3) 0.123(4) Uani 1 1 d . . .
H5 H 0.2823 0.0272 0.1395 0.148 Uiso 1 1 calc R . .
C64 C 0.2797(9) 0.5622(4) 0.3225(3) 0.128(4) Uani 1 1 d . . .
H64A H 0.2764 0.5784 0.2931 0.191 Uiso 1 1 calc R . .
H64B H 0.3354 0.5911 0.3416 0.191 Uiso 1 1 calc R . .
H64C H 0.1983 0.5644 0.3308 0.191 Uiso 1 1 calc R . .
C52 C 0.4997(6) 0.3914(3) 0.51760(17) 0.0481(15) Uani 1 1 d . . .
H52 H 0.4469 0.3595 0.5018 0.058 Uiso 1 1 calc R . .
C57 C 0.8506(5) 0.3382(3) 0.49047(17) 0.0394(13) Uani 1 1 d . . .
F1 F 0.9442(6) 0.3215(4) 0.1386(2) 0.194(3) Uani 1 1 d . . .
F2 F 1.0751(5) 0.4071(3) 0.14276(16) 0.151(2) Uani 1 1 d . . .
F3 F 1.0271(7) 0.3493(4) 0.0838(2) 0.201(3) Uani 1 1 d . . .
F4 F 0.8979(5) 0.4175(3) 0.1003(2) 0.171(3) Uani 1 1 d . . .
C6 C 0.1836(12) 0.1159(5) 0.1344(3) 0.151(5) Uani 1 1 d . . .
H6 H 0.123 0.101 0.112 0.181 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ru2 N4 1.985(4) . ?
Ru2 P3 2.2354(13) . ?
Ru2 P4 2.2358(13) . ?
Ru2 Cl2 2.4288(13) . ?
Ru2 Cl1 2.4843(12) . ?
Ru2 Cl3 2.5104(12) . ?
Ru1 N3 1.999(4) . ?
Ru1 P2 2.2261(13) . ?
Ru1 P1 2.2327(14) . ?
Ru1 Cl1 2.3964(12) . ?
Ru1 Cl3 2.5055(13) . ?
Ru1 Cl2 2.5264(12) . ?
P1 N1 1.715(4) . ?
P1 C20 1.828(5) . ?
P1 C26 1.831(5) . ?
P1 P2 2.5884(18) . ?
P3 N2 1.716(4) . ?
P3 C39 1.807(5) . ?
P3 C45 1.820(5) . ?
P3 P4 2.5882(18) . ?
P4 N2 1.701(4) . ?
P4 C51 1.810(5) . ?
P4 C57 1.818(5) . ?
P2 N1 1.706(4) . ?
P2 C8 1.816(5) . ?
P2 C14 1.822(5) . ?
N4 C65 1.127(6) . ?
N3 C63 1.122(6) . ?
N2 C32 1.489(6) . ?
N1 C1 1.472(6) . ?
C2 C3 1.368(8) . ?
C2 C7 1.376(8) . ?
C2 C1 1.498(7) . ?
C32 C33 1.519(8) . ?
C14 C15 1.374(7) . ?
C14 C19 1.380(7) . ?
C40 C41 1.381(8) . ?
C40 C39 1.394(7) . ?
C22 C23 1.361(8) . ?
C22 C21 1.378(7) . ?
C46 C45 1.375(6) . ?
C46 C47 1.389(7) . ?
C13 C8 1.379(7) . ?
C13 C12 1.390(7) . ?
C53 C54 1.365(8) . ?
C53 C52 1.379(7) . ?
C49 C48 1.363(8) . ?
C49 C50 1.373(7) . ?
C31 C26 1.379(7) . ?
C31 C30 1.397(7) . ?
C33 C34 1.366(8) . ?
C33 C38 1.373(8) . ?
C25 C20 1.385(7) . ?
C25 C24 1.398(8) . ?
C56 C55 1.365(7) . ?
C56 C51 1.382(7) . ?
C48 C47 1.374(7) . ?
C41 C42 1.365(9) . ?
C19 C18 1.381(8) . ?
C54 C55 1.385(8) . ?
C44 C43 1.371(8) . ?
C44 C39 1.374(7) . ?
C65 C66 1.449(8) . ?
C12 C11 1.350(8) . ?
C58 C59 1.387(9) . ?
C58 C57 1.396(8) . ?
C29 C30 1.355(8) . ?
C29 C28 1.364(9) . ?
C9 C8 1.369(7) . ?
C9 C10 1.388(8) . ?
C11 C10 1.351(8) . ?
C3 C4 1.366(9) . ?
C63 C64 1.458(8) . ?
C15 C16 1.384(9) . ?
C34 C35 1.375(10) . ?
C23 C24 1.370(9) . ?
C62 C57 1.368(8) . ?
C62 C61 1.381(9) . ?
C28 C27 1.376(8) . ?
C42 C43 1.349(9) . ?
C38 C37 1.409(10) . ?
B F1 1.269(9) . ?
B F2 1.309(9) . ?
B F4 1.315(10) . ?
B F3 1.372(10) . ?
C18 C17 1.362(10) . ?
C7 C6 1.382(10) . ?
C27 C26 1.379(7) . ?
C16 C17 1.350(10) . ?
C37 C36 1.350(13) . ?
C36 C35 1.338(13) . ?
C60 C61 1.366(11) . ?
C60 C59 1.370(11) . ?
C21 C20 1.395(7) . ?
C4 C5 1.350(11) . ?
C50 C45 1.384(6) . ?
C51 C52 1.379(7) . ?
C5 C6 1.368(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru2 P3 90.21(12) . . ?
N4 Ru2 P4 90.68(12) . . ?
P3 Ru2 P4 70.74(5) . . ?
N4 Ru2 Cl2 167.05(12) . . ?
P3 Ru2 Cl2 99.53(5) . . ?
P4 Ru2 Cl2 100.54(5) . . ?
N4 Ru2 Cl1 87.96(12) . . ?
P3 Ru2 Cl1 100.26(4) . . ?
P4 Ru2 Cl1 170.90(5) . . ?
Cl2 Ru2 Cl1 81.95(4) . . ?
N4 Ru2 Cl3 87.53(12) . . ?
P3 Ru2 Cl3 175.96(5) . . ?
P4 Ru2 Cl3 105.92(5) . . ?
Cl2 Ru2 Cl3 83.22(4) . . ?
Cl1 Ru2 Cl3 83.02(4) . . ?
N3 Ru1 P2 91.94(12) . . ?
N3 Ru1 P1 93.39(13) . . ?
P2 Ru1 P1 70.97(5) . . ?
N3 Ru1 Cl1 171.54(12) . . ?
P2 Ru1 Cl1 94.81(5) . . ?
P1 Ru1 Cl1 93.62(5) . . ?
N3 Ru1 Cl3 88.67(12) . . ?
P2 Ru1 Cl3 102.41(5) . . ?
P1 Ru1 Cl3 173.11(5) . . ?
Cl1 Ru1 Cl3 84.92(4) . . ?
N3 Ru1 Cl2 91.89(12) . . ?
P2 Ru1 Cl2 174.68(5) . . ?
P1 Ru1 Cl2 105.11(5) . . ?
Cl1 Ru1 Cl2 81.72(4) . . ?
Cl3 Ru1 Cl2 81.37(4) . . ?
Ru1 Cl3 Ru2 79.30(4) . . ?
Ru2 Cl2 Ru1 80.44(4) . . ?
Ru1 Cl1 Ru2 81.94(4) . . ?
N1 P1 C20 109.6(2) . . ?
N1 P1 C26 110.7(2) . . ?
C20 P1 C26 101.5(2) . . ?
N1 P1 Ru1 94.87(14) . . ?
C20 P1 Ru1 123.58(18) . . ?
C26 P1 Ru1 116.40(17) . . ?
N1 P1 P2 40.71(13) . . ?
C20 P1 P2 132.92(16) . . ?
C26 P1 P2 121.58(17) . . ?
Ru1 P1 P2 54.39(4) . . ?
N2 P3 C39 110.8(2) . . ?
N2 P3 C45 108.9(2) . . ?
C39 P3 C45 104.5(2) . . ?
N2 P3 Ru2 94.99(14) . . ?
C39 P3 Ru2 123.94(17) . . ?
C45 P3 Ru2 113.00(16) . . ?
N2 P3 P4 40.55(13) . . ?
C39 P3 P4 134.10(18) . . ?
C45 P3 P4 117.88(17) . . ?
Ru2 P3 P4 54.64(4) . . ?
N2 P4 C51 104.0(2) . . ?
N2 P4 C57 110.5(2) . . ?
C51 P4 C57 103.6(2) . . ?
N2 P4 Ru2 95.40(14) . . ?
C51 P4 Ru2 128.52(18) . . ?
C57 P4 Ru2 113.40(17) . . ?
N2 P4 P3 40.97(13) . . ?
C51 P4 P3 130.50(18) . . ?
C57 P4 P3 119.80(18) . . ?
Ru2 P4 P3 54.62(4) . . ?
N1 P2 C8 111.0(2) . . ?
N1 P2 C14 106.2(2) . . ?
C8 P2 C14 102.8(2) . . ?
N1 P2 Ru1 95.36(13) . . ?
C8 P2 Ru1 122.41(18) . . ?
C14 P2 Ru1 118.00(17) . . ?
N1 P2 P1 40.96(12) . . ?
C8 P2 P1 133.86(17) . . ?
C14 P2 P1 118.75(19) . . ?
Ru1 P2 P1 54.63(4) . . ?
C65 N4 Ru2 177.3(5) . . ?
C63 N3 Ru1 179.2(6) . . ?
C32 N2 P4 126.5(3) . . ?
C32 N2 P3 135.0(3) . . ?
P4 N2 P3 98.48(19) . . ?
C1 N1 P2 128.2(3) . . ?
C1 N1 P1 132.6(3) . . ?
P2 N1 P1 98.3(2) . . ?
C3 C2 C7 117.2(6) . . ?
C3 C2 C1 124.8(5) . . ?
C7 C2 C1 118.0(6) . . ?
N2 C32 C33 114.0(4) . . ?
N1 C1 C2 117.4(4) . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 P2 119.6(5) . . ?
C19 C14 P2 120.7(4) . . ?
C41 C40 C39 120.3(6) . . ?
C23 C22 C21 120.2(6) . . ?
C45 C46 C47 121.0(5) . . ?
C8 C13 C12 120.9(5) . . ?
C54 C53 C52 120.5(6) . . ?
C48 C49 C50 119.8(5) . . ?
C26 C31 C30 119.6(6) . . ?
C34 C33 C38 117.9(7) . . ?
C34 C33 C32 121.4(6) . . ?
C38 C33 C32 120.7(6) . . ?
C20 C25 C24 119.6(6) . . ?
C55 C56 C51 121.0(6) . . ?
C49 C48 C47 121.0(5) . . ?
C42 C41 C40 119.6(6) . . ?
C14 C19 C18 119.9(6) . . ?
C53 C54 C55 118.7(6) . . ?
C48 C47 C46 118.8(5) . . ?
C43 C44 C39 120.5(6) . . ?
C56 C55 C54 120.8(6) . . ?
N4 C65 C66 176.6(7) . . ?
C11 C12 C13 119.5(6) . . ?
C59 C58 C57 118.9(7) . . ?
C30 C29 C28 119.9(6) . . ?
C8 C9 C10 121.1(6) . . ?
C29 C30 C31 120.7(6) . . ?
C12 C11 C10 121.0(6) . . ?
C4 C3 C2 121.8(7) . . ?
N3 C63 C64 178.1(8) . . ?
C14 C15 C16 119.4(7) . . ?
C33 C34 C35 122.1(8) . . ?
C22 C23 C24 120.4(6) . . ?
C57 C62 C61 121.9(7) . . ?
C29 C28 C27 120.1(6) . . ?
C43 C42 C41 120.3(6) . . ?
C33 C38 C37 120.2(8) . . ?
C11 C10 C9 119.6(6) . . ?
F1 B F2 114.2(8) . . ?
F1 B F4 117.6(9) . . ?
F2 B F4 112.5(9) . . ?
F1 B F3 105.7(9) . . ?
F2 B F3 105.8(8) . . ?
F4 B F3 98.8(7) . . ?
C23 C24 C25 120.4(6) . . ?
C17 C18 C19 120.6(7) . . ?
C42 C43 C44 120.9(7) . . ?
C2 C7 C6 121.0(8) . . ?
C28 C27 C26 120.9(6) . . ?
C17 C16 C15 121.5(8) . . ?
C36 C37 C38 118.7(10) . . ?
C35 C36 C37 122.1(11) . . ?
C31 C26 C27 118.7(5) . . ?
C31 C26 P1 126.3(4) . . ?
C27 C26 P1 115.0(4) . . ?
C61 C60 C59 119.2(8) . . ?
C22 C21 C20 120.7(6) . . ?
C5 C4 C3 120.6(8) . . ?
C25 C20 C21 118.8(5) . . ?
C25 C20 P1 120.7(4) . . ?
C21 C20 P1 120.5(4) . . ?
C60 C59 C58 121.7(8) . . ?
C9 C8 C13 117.8(5) . . ?
C9 C8 P2 122.4(4) . . ?
C13 C8 P2 119.7(4) . . ?
C16 C17 C18 119.4(7) . . ?
C49 C50 C45 120.8(5) . . ?
C46 C45 C50 118.6(5) . . ?
C46 C45 P3 121.8(4) . . ?
C50 C45 P3 118.9(4) . . ?
C60 C61 C62 119.8(8) . . ?
C44 C39 C40 118.3(5) . . ?
C44 C39 P3 121.7(4) . . ?
C40 C39 P3 120.0(4) . . ?
C36 C35 C34 119.0(10) . . ?
C52 C51 C56 117.8(5) . . ?
C52 C51 P4 119.2(4) . . ?
C56 C51 P4 122.9(4) . . ?
C4 C5 C6 119.2(8) . . ?
C53 C52 C51 121.2(5) . . ?
C62 C57 C58 118.5(6) . . ?
C62 C57 P4 117.8(5) . . ?
C58 C57 P4 123.6(5) . . ?
C5 C6 C7 120.0(9) . . ?

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2011497'
loop_
_audit_author_name
_audit_author_address
'MARCIO DE ARAUJO' 'Universidade Federal do Parana'
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H41.50 B Cl F4 N O0.25 P2 Ru'
_chemical_formula_weight         837.52

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'
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'
N N 0.0061 0.0033 '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'
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'
O O 0.0106 0.0060 '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                   10.7960(6)
_cell_length_b                   12.2360(7)
_cell_length_c                   15.3090(5)
_cell_angle_alpha                96.965(3)
_cell_angle_beta                 91.221(3)
_cell_angle_gamma                97.427(2)
_cell_volume                     1989.15(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    42574
_cell_measurement_theta_min      2.988
_cell_measurement_theta_max      26.471

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             857
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.915




_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'


_diffrn_standards_decay_%        0



_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'




_diffrn_reflns_number            42574
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8172
_reflns_number_gt                6212
_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.
;

_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)+(0.0725P)²+1.4593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8172
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004

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
Ru Ru 0.29056(3) 0.39645(2) 0.26609(2) 0.05407(13) Uani 1 1 d . . . A 1
P2 P 0.09069(9) 0.30476(8) 0.23476(6) 0.0507(2) Uani 1 1 d . . . A 1
Cl Cl 0.25115(10) 0.49861(8) 0.14788(7) 0.0627(3) Uani 1 1 d . . . A 1
P1 P 0.29021(9) 0.24570(8) 0.15971(7) 0.0541(2) Uani 1 1 d . . . A 1
N N 0.1332(3) 0.2077(2) 0.1558(2) 0.0543(7) Uani 1 1 d . . . A 1
C1 C 0.2899(6) 0.5236(4) 0.3874(3) 0.0867(14) Uani 1 1 d . . . A 1
C2 C 0.2900(5) 0.4144(4) 0.4114(3) 0.0821(13) Uani 1 1 d . . . A 1
H2 H 0.2264 0.3861 0.4456 0.099 Uiso 1 1 calc R U . A 1
C3 C 0.3822(5) 0.3488(4) 0.3852(3) 0.0820(13) Uani 1 1 d . . . A 1
H3 H 0.3792 0.2780 0.4020 0.098 Uiso 1 1 calc R U . A 1
C4 C 0.4803(4) 0.3893(5) 0.3333(4) 0.0845(14) Uani 1 1 d . . . A 1
C5 C 0.4790(5) 0.4930(4) 0.3066(3) 0.0792(13) Uani 1 1 d . . . A 1
H5 H 0.5394 0.5194 0.2692 0.095 Uiso 1 1 calc R U . A 1
C6 C 0.3867(6) 0.5591(4) 0.3358(3) 0.0868(15) Uani 1 1 d . . . A 1
H6 H 0.3912 0.6302 0.3195 0.104 Uiso 1 1 calc R U . A 1
C7 C 0.0496(4) 0.1149(3) 0.1062(3) 0.0654(10) Uani 1 1 d . . . A 1
H7A H 0.0555 0.1215 0.0439 0.078 Uiso 1 1 calc R U . A 1
H7B H -0.0357 0.1223 0.1219 0.078 Uiso 1 1 calc R U . A 1
C8 C 0.0762(4) -0.0003(4) 0.1212(3) 0.0723(12) Uani 1 1 d . . . A 1
C9 C 0.1631(5) -0.0510(4) 0.0699(3) 0.0828(14) Uani 1 1 d . . . A 1
H9 H 0.2039 -0.0150 0.0264 0.099 Uiso 1 1 calc R U . A 1
C10 C 0.1881(7) -0.1561(5) 0.0847(5) 0.1045(19) Uani 1 1 d . . . A 1
H10 H 0.2479 -0.1894 0.0520 0.125 Uiso 1 1 calc R U . A 1
C11 C 0.1264(8) -0.2111(5) 0.1465(5) 0.122(2) Uani 1 1 d . . . A 1
H11 H 0.1440 -0.2813 0.1554 0.146 Uiso 1 1 calc R U . A 1
C12 C 0.0376(7) -0.1628(5) 0.1959(5) 0.116(2) Uani 1 1 d . . . A 1
H12 H -0.0057 -0.2012 0.2371 0.140 Uiso 1 1 calc R U . A 1
C13 C 0.0131(5) -0.0562(4) 0.1838(4) 0.0893(15) Uani 1 1 d . . . A 1
H13 H -0.0455 -0.0229 0.2177 0.107 Uiso 1 1 calc R U . A 1
C15 C 0.5825(5) 0.3203(6) 0.3074(5) 0.122(2) Uani 1 1 d . . . A 1
H15A H 0.5680 0.2513 0.3318 0.183 Uiso 1 1 calc R U . A 1
H15B H 0.5829 0.3057 0.2443 0.183 Uiso 1 1 calc R U . A 1
H15C H 0.6617 0.3599 0.3294 0.183 Uiso 1 1 calc R U . A 1
C111 C 0.3662(4) 0.1286(3) 0.1855(3) 0.0644(10) Uani 1 1 d . . . A 1
C112 C 0.4630(5) 0.0915(4) 0.1374(4) 0.0890(15) Uani 1 1 d . . . A 1
H112 H 0.4884 0.1235 0.0875 0.107 Uiso 1 1 calc R U . A 1
C113 C 0.5218(6) 0.0062(5) 0.1642(5) 0.109(2) Uani 1 1 d . . . A 1
H113 H 0.5882 -0.0176 0.1327 0.131 Uiso 1 1 calc R U . A 1
C114 C 0.4845(6) -0.0425(5) 0.2348(5) 0.108(2) Uani 1 1 d . . . A 1
H114 H 0.5262 -0.0985 0.2524 0.130 Uiso 1 1 calc R U . A 1
C115 C 0.3866(6) -0.0106(4) 0.2807(4) 0.0928(16) Uani 1 1 d . . . A 1
H115 H 0.3593 -0.0468 0.3282 0.111 Uiso 1 1 calc R U . A 1
C116 C 0.3266(5) 0.0761(4) 0.2570(3) 0.0765(12) Uani 1 1 d . . . A 1
H116 H 0.2602 0.0986 0.2891 0.092 Uiso 1 1 calc R U . A 1
C121 C 0.3456(4) 0.2702(3) 0.0517(3) 0.0641(10) Uani 1 1 d . . . A 1
C122 C 0.2806(5) 0.2272(4) -0.0266(3) 0.0746(12) Uani 1 1 d . . . A 1
H122 H 0.2026 0.1852 -0.0254 0.090 Uiso 1 1 calc R U . A 1
C123 C 0.3318(6) 0.2465(5) -0.1073(3) 0.0875(15) Uani 1 1 d . . . A 1
H123 H 0.2883 0.2175 -0.1599 0.105 Uiso 1 1 calc R U . A 1
C124 C 0.4464(6) 0.3085(5) -0.1081(4) 0.0911(17) Uani 1 1 d . . . A 1
H124 H 0.4808 0.3217 -0.1616 0.109 Uiso 1 1 calc R U . A 1
C125 C 0.5109(6) 0.3513(5) -0.0317(4) 0.0981(18) Uani 1 1 d . . . A 1
H125 H 0.5894 0.3923 -0.0334 0.118 Uiso 1 1 calc R U . A 1
C126 C 0.4603(5) 0.3340(4) 0.0486(4) 0.0850(14) Uani 1 1 d . . . A 1
H126 H 0.5038 0.3653 0.1007 0.102 Uiso 1 1 calc R U . A 1
C211 C -0.0225(3) 0.3769(3) 0.1836(3) 0.0557(9) Uani 1 1 d . . . A 1
C212 C -0.0399(4) 0.3675(4) 0.0929(3) 0.0674(11) Uani 1 1 d . . . A 1
H212 H 0.0024 0.3192 0.0568 0.081 Uiso 1 1 calc R U . A 1
C213 C -0.1201(5) 0.4301(4) 0.0561(4) 0.0818(13) Uani 1 1 d . . . A 1
H213 H -0.1329 0.4227 -0.0047 0.098 Uiso 1 1 calc R U . A 1
C214 C -0.1807(5) 0.5027(4) 0.1087(4) 0.0826(14) Uani 1 1 d . . . A 1
H214 H -0.2346 0.5443 0.0832 0.099 Uiso 1 1 calc R U . A 1
C215 C -0.1635(4) 0.5152(4) 0.1979(4) 0.0816(14) Uani 1 1 d . . . A 1
H215 H -0.2037 0.5664 0.2328 0.098 Uiso 1 1 calc R U . A 1
C216 C -0.0851(4) 0.4510(4) 0.2369(3) 0.0686(11) Uani 1 1 d . . . A 1
H216 H -0.0749 0.4576 0.2978 0.082 Uiso 1 1 calc R U . A 1
C221 C -0.0014(4) 0.2260(3) 0.3106(3) 0.0577(9) Uani 1 1 d . . . A 1
C222 C -0.1279(4) 0.1923(4) 0.2944(3) 0.0711(11) Uani 1 1 d . . . A 1
H222 H -0.1692 0.2175 0.2484 0.085 Uiso 1 1 calc R U . A 1
C223 C -0.1933(5) 0.1217(4) 0.3460(4) 0.0892(15) Uani 1 1 d . . . A 1
H223 H -0.2777 0.0973 0.3334 0.107 Uiso 1 1 calc R U . A 1
C224 C -0.1342(5) 0.0874(5) 0.4155(4) 0.0962(17) Uani 1 1 d . . . A 1
H224 H -0.1793 0.0404 0.4503 0.115 Uiso 1 1 calc R U . A 1
C225 C -0.0095(5) 0.1212(4) 0.4347(4) 0.0861(15) Uani 1 1 d . . . A 1
H225 H 0.0296 0.0987 0.4830 0.103 Uiso 1 1 calc R U . A 1
C226 C 0.0578(4) 0.1896(4) 0.3810(3) 0.0693(11) Uani 1 1 d . . . A 1
H226 H 0.1430 0.2111 0.3924 0.083 Uiso 1 1 calc R U . A 1
C16 C 0.1919(10) 0.5930(7) 0.4227(5) 0.155(4) Uani 1 1 d . . . A 1
H16A H 0.1271 0.5425 0.3870 0.186 Uiso 0.5 1 calc R U P A 1
C17B C 0.181(3) 0.683(4) 0.361(4) 0.110(6) Uani 0.5 1 d . . P A 1
H17A H 0.1612 0.6472 0.3019 0.165 Uiso 0.5 1 calc R U P A 1
H17B H 0.2596 0.7300 0.3620 0.165 Uiso 0.5 1 calc R U P A 1
H17C H 0.1168 0.7259 0.3801 0.165 Uiso 0.5 1 calc R U P A 1
C18B C 0.133(2) 0.5776(18) 0.4908(14) 0.149(6) Uani 0.5 1 d . . P A 1
H18A H 0.0985 0.6437 0.5122 0.223 Uiso 0.5 1 calc R U P A 1
H18B H 0.1890 0.5601 0.5351 0.223 Uiso 0.5 1 calc R U P A 1
H18C H 0.0669 0.5171 0.4772 0.223 Uiso 0.5 1 calc R U P A 1
B B 0.7222(11) 0.7579(8) 0.3866(5) 0.133(4) Uani 1 1 d . . . B 1
F1 F 0.7213(5) 0.8181(4) 0.4664(3) 0.1583(17) Uani 1 1 d . . . B 1
F3 F 0.7446(7) 0.6565(5) 0.3951(3) 0.207(3) Uani 1 1 d . . . B 1
F2 F 0.6255(7) 0.7512(6) 0.3342(5) 0.250(4) Uani 1 1 d . . . B 1
F4 F 0.8049(9) 0.8164(7) 0.3411(5) 0.289(5) Uani 1 1 d . . . B 1
O1W O 0.4611(19) -0.106(3) 0.4906(15) 0.27(2) Uani 0.25 1 d . . P C 1
H11W H 0.4362 -0.1632 0.4406 0.403 Uiso 0.25 1 d R U P C 1
H12W H 0.5354 -0.0510 0.4874 0.416 Uiso 0.25 1 d R U P C 1
C17A C 0.136(3) 0.662(4) 0.367(4) 0.110(6) Uani 0.5 1 d . . P D 2
H17D H 0.0653 0.6934 0.3911 0.165 Uiso 0.5 1 d R U P D 2
H17E H 0.1180 0.6344 0.3058 0.165 Uiso 0.5 1 d R U P D 2
H17F H 0.2073 0.7191 0.3713 0.165 Uiso 0.5 1 d R U P D 2
H16B H 0.0867 0.5184 0.4103 0.132 Uiso 0.5 1 d R U P D 2
C18A C 0.205(2) 0.6285(18) 0.5167(14) 0.149(6) Uani 0.5 1 d . . P E 2
H18D H 0.2893 0.6625 0.5298 0.223 Uiso 0.5 1 d R U P E 2
H18E H 0.1876 0.5651 0.5481 0.223 Uiso 0.5 1 d R U P E 2
H18F H 0.1485 0.6811 0.5344 0.223 Uiso 0.5 1 d R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C2 2.209(5) . ?
Ru C3 2.231(4) . ?
Ru C5 2.251(4) . ?
Ru C6 2.254(5) . ?
Ru C1 2.275(5) . ?
Ru C4 2.289(5) . ?
Ru P1 2.3074(11) . ?
Ru P2 2.3118(10) . ?
Ru Cl 2.3816(9) . ?
P2 N 1.702(3) . ?
P2 C211 1.814(4) . ?
P2 C221 1.826(4) . ?
P2 P1 2.6054(13) . ?
P1 N 1.696(3) . ?
P1 C121 1.815(4) . ?
P1 C111 1.819(4) . ?
N C7 1.476(5) . ?
C1 C6 1.381(7) . ?
C1 C2 1.428(7) . ?
C1 C16 1.509(9) . ?
C2 C3 1.394(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(7) . ?
C4 C15 1.506(8) . ?
C5 C6 1.408(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.517(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.385(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.392(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C111 C116 1.383(6) . ?
C111 C112 1.384(6) . ?
C112 C113 1.388(7) . ?
C112 H112 0.9300 . ?
C113 C114 1.342(9) . ?
C113 H113 0.9300 . ?
C114 C115 1.355(8) . ?
C114 H114 0.9300 . ?
C115 C116 1.393(6) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C126 1.381(7) . ?
C121 C122 1.387(7) . ?
C122 C123 1.398(6) . ?
C122 H122 0.9300 . ?
C123 C124 1.367(8) . ?
C123 H123 0.9300 . ?
C124 C125 1.359(8) . ?
C124 H124 0.9300 . ?
C125 C126 1.385(7) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C211 C212 1.386(6) . ?
C211 C216 1.396(5) . ?
C212 C213 1.381(6) . ?
C212 H212 0.9300 . ?
C213 C214 1.366(7) . ?
C213 H213 0.9300 . ?
C214 C215 1.361(7) . ?
C214 H214 0.9300 . ?
C215 C216 1.398(6) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C222 1.383(6) . ?
C221 C226 1.389(6) . ?
C222 C223 1.379(6) . ?
C222 H222 0.9300 . ?
C223 C224 1.364(7) . ?
C223 H223 0.9300 . ?
C224 C225 1.371(8) . ?
C224 H224 0.9300 . ?
C225 C226 1.393(6) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C16 C18B 1.25(2) . ?
C16 C17B 1.55(5) . ?
C16 H16A 0.9800 . ?
C17B H17A 0.9600 . ?
C17B H17B 0.9600 . ?
C17B H17C 0.9600 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
B F2 1.291(10) . ?
B F3 1.315(10) . ?
B F4 1.333(10) . ?
B F1 1.349(10) . ?
O1W H11W 0.9828 . ?
O1W H12W 0.9825 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru C3 36.59(18) . . ?
C2 Ru C5 76.7(2) . . ?
C3 Ru C5 64.66(19) . . ?
C2 Ru C6 64.24(19) . . ?
C3 Ru C6 76.08(19) . . ?
C5 Ru C6 36.44(19) . . ?
C2 Ru C1 37.11(18) . . ?
C3 Ru C1 66.5(2) . . ?
C5 Ru C1 65.7(2) . . ?
C6 Ru C1 35.49(19) . . ?
C2 Ru C4 65.5(2) . . ?
C3 Ru C4 36.37(18) . . ?
C5 Ru C4 35.41(17) . . ?
C6 Ru C4 64.4(2) . . ?
C1 Ru C4 77.9(2) . . ?
C2 Ru P1 133.19(14) . . ?
C3 Ru P1 105.03(14) . . ?
C5 Ru P1 115.92(15) . . ?
C6 Ru P1 149.84(16) . . ?
C1 Ru P1 170.30(13) . . ?
C4 Ru P1 98.18(15) . . ?
C2 Ru P2 99.28(15) . . ?
C3 Ru P2 113.63(14) . . ?
C5 Ru P2 175.25(14) . . ?
C6 Ru P2 139.43(16) . . ?
C1 Ru P2 109.55(16) . . ?
C4 Ru P2 145.09(14) . . ?
P1 Ru P2 68.67(4) . . ?
C2 Ru Cl 139.57(14) . . ?
C3 Ru Cl 160.01(15) . . ?
C5 Ru Cl 95.63(13) . . ?
C6 Ru Cl 85.94(13) . . ?
C1 Ru Cl 103.34(13) . . ?
C4 Ru Cl 126.80(14) . . ?
P1 Ru Cl 86.15(4) . . ?
P2 Ru Cl 85.73(4) . . ?
N P2 C211 107.12(17) . . ?
N P2 C221 105.33(17) . . ?
C211 P2 C221 103.73(17) . . ?
N P2 Ru 95.42(11) . . ?
C211 P2 Ru 118.27(13) . . ?
C221 P2 Ru 124.66(14) . . ?
N P2 P1 39.86(11) . . ?
C211 P2 P1 124.38(13) . . ?
C221 P2 P1 124.75(12) . . ?
Ru P2 P1 55.58(3) . . ?
N P1 C121 110.96(19) . . ?
N P1 C111 108.63(18) . . ?
C121 P1 C111 103.85(19) . . ?
N P1 Ru 95.76(11) . . ?
C121 P1 Ru 118.35(14) . . ?
C111 P1 Ru 118.86(15) . . ?
N P1 P2 40.04(11) . . ?
C121 P1 P2 128.27(13) . . ?
C111 P1 P2 124.16(15) . . ?
Ru P1 P2 55.74(3) . . ?
C7 N P1 133.4(3) . . ?
C7 N P2 126.3(3) . . ?
P1 N P2 100.10(17) . . ?
C6 C1 C2 115.3(5) . . ?
C6 C1 C16 125.1(6) . . ?
C2 C1 C16 119.5(6) . . ?
C6 C1 Ru 71.4(3) . . ?
C2 C1 Ru 68.9(3) . . ?
C16 C1 Ru 131.9(5) . . ?
C3 C2 C1 122.3(5) . . ?
C3 C2 Ru 72.6(3) . . ?
C1 C2 Ru 74.0(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
Ru C2 H2 126.6 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 Ru 70.8(3) . . ?
C4 C3 Ru 74.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Ru C3 H3 127.2 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C15 121.2(5) . . ?
C3 C4 C15 120.5(5) . . ?
C5 C4 Ru 70.8(3) . . ?
C3 C4 Ru 69.6(3) . . ?
C15 C4 Ru 130.8(4) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 Ru 73.8(3) . . ?
C6 C5 Ru 71.9(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
Ru C5 H5 126.4 . . ?
C1 C6 C5 123.4(5) . . ?
C1 C6 Ru 73.1(3) . . ?
C5 C6 Ru 71.7(3) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
Ru C6 H6 129.7 . . ?
N C7 C8 115.3(3) . . ?
N C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C13 C8 C9 119.9(4) . . ?
C13 C8 C7 120.6(4) . . ?
C9 C8 C7 119.4(4) . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 119.8(6) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C116 C111 C112 119.0(4) . . ?
C116 C111 P1 118.4(3) . . ?
C112 C111 P1 122.6(4) . . ?
C111 C112 C113 119.5(5) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C114 C113 C112 121.0(6) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C115 120.5(5) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C114 C115 C116 120.2(5) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 119.7(5) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C126 C121 C122 118.9(4) . . ?
C126 C121 P1 117.2(4) . . ?
C122 C121 P1 123.8(3) . . ?
C121 C122 C123 120.4(5) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C124 C123 C122 119.2(5) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C123 C124 C125 121.0(5) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 H124 119.5 . . ?
C124 C125 C126 120.3(6) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 120.2(6) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C212 C211 C216 119.4(4) . . ?
C212 C211 P2 121.6(3) . . ?
C216 C211 P2 118.7(3) . . ?
C211 C212 C213 120.0(4) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C214 C213 C212 120.3(5) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C215 C214 C213 121.0(4) . . ?
C215 C214 H214 119.5 . . ?
C213 C214 H214 119.5 . . ?
C214 C215 C216 119.8(4) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 119.5(4) . . ?
C211 C216 H216 120.3 . . ?
C215 C216 H216 120.3 . . ?
C222 C221 C226 118.8(4) . . ?
C222 C221 P2 121.0(3) . . ?
C226 C221 P2 119.9(3) . . ?
C223 C222 C221 120.5(4) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C224 C223 C222 120.1(5) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 121.1(4) . . ?
C223 C224 H224 119.5 . . ?
C225 C224 H224 119.5 . . ?
C224 C225 C226 119.0(5) . . ?
C224 C225 H225 120.5 . . ?
C226 C225 H225 120.5 . . ?
C221 C226 C225 120.5(4) . . ?
C221 C226 H226 119.7 . . ?
C225 C226 H226 119.7 . . ?
C18B C16 C1 123.9(13) . . ?
C18B C16 C17B 129(2) . . ?
C1 C16 C17B 107.6(16) . . ?
C18B C16 H16A 90.1 . . ?
C1 C16 H16A 90.2 . . ?
C17B C16 H16A 90.2 . . ?
C16 C17B H17A 109.4 . . ?
C16 C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C16 C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C16 C18B H18A 109.4 . . ?
C16 C18B H18B 109.4 . . ?
H18A C18B H18B 109.5 . . ?
C16 C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
F2 B F3 108.3(8) . . ?
F2 B F4 98.8(7) . . ?
F3 B F4 115.6(12) . . ?
F2 B F1 118.1(11) . . ?
F3 B F1 110.3(6) . . ?
F4 B F1 105.6(7) . . ?
H11W O1W H12W 119.9 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
C121 P1 N C7 59.1(4) . . . . ?
C111 P1 N C7 -54.5(4) . . . . ?
Ru P1 N C7 -177.6(3) . . . . ?
P2 P1 N C7 -175.8(4) . . . . ?
C121 P1 N P2 -125.11(18) . . . . ?
C111 P1 N P2 121.33(19) . . . . ?
Ru P1 N P2 -1.76(13) . . . . ?
C211 P2 N C7 -60.2(3) . . . . ?
C221 P2 N C7 49.8(3) . . . . ?
Ru P2 N C7 178.0(3) . . . . ?
P1 P2 N C7 176.2(4) . . . . ?
C211 P2 N P1 123.57(17) . . . . ?
C221 P2 N P1 -126.44(17) . . . . ?
Ru P2 N P1 1.76(13) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C16 C1 C2 C3 -176.2(6) . . . . ?
Ru C1 C2 C3 56.6(4) . . . . ?
C6 C1 C2 Ru -56.0(4) . . . . ?
C16 C1 C2 Ru 127.2(6) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
Ru C2 C3 C4 57.4(4) . . . . ?
C1 C2 C3 Ru -57.3(4) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
Ru C3 C4 C5 53.2(4) . . . . ?
C2 C3 C4 C15 178.0(5) . . . . ?
Ru C3 C4 C15 -126.2(5) . . . . ?
C2 C3 C4 Ru -55.8(4) . . . . ?
C3 C4 C5 C6 4.3(7) . . . . ?
C15 C4 C5 C6 -176.3(5) . . . . ?
Ru C4 C5 C6 56.9(4) . . . . ?
C3 C4 C5 Ru -52.6(4) . . . . ?
C15 C4 C5 Ru 126.8(5) . . . . ?
C2 C1 C6 C5 1.1(8) . . . . ?
C16 C1 C6 C5 177.7(6) . . . . ?
Ru C1 C6 C5 -53.6(5) . . . . ?
C2 C1 C6 Ru 54.7(4) . . . . ?
C16 C1 C6 Ru -128.7(6) . . . . ?
C4 C5 C6 C1 -3.7(8) . . . . ?
Ru C5 C6 C1 54.2(5) . . . . ?
C4 C5 C6 Ru -57.9(4) . . . . ?
P1 N C7 C8 58.6(5) . . . . ?
P2 N C7 C8 -116.3(4) . . . . ?
N C7 C8 C13 94.2(5) . . . . ?
N C7 C8 C9 -87.2(5) . . . . ?
C13 C8 C9 C10 -2.2(7) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
C8 C9 C10 C11 2.0(9) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C10 C11 C12 C13 -1.4(11) . . . . ?
C9 C8 C13 C12 0.6(8) . . . . ?
C7 C8 C13 C12 179.2(5) . . . . ?
C11 C12 C13 C8 1.2(10) . . . . ?
N P1 C111 C116 -50.5(4) . . . . ?
C121 P1 C111 C116 -168.7(4) . . . . ?
Ru P1 C111 C116 57.3(4) . . . . ?
P2 P1 C111 C116 -8.9(5) . . . . ?
N P1 C111 C112 130.6(4) . . . . ?
C121 P1 C111 C112 12.4(5) . . . . ?
Ru P1 C111 C112 -121.6(4) . . . . ?
P2 P1 C111 C112 172.2(4) . . . . ?
C116 C111 C112 C113 -3.0(8) . . . . ?
P1 C111 C112 C113 175.9(5) . . . . ?
C111 C112 C113 C114 1.5(10) . . . . ?
C112 C113 C114 C115 1.3(11) . . . . ?
C113 C114 C115 C116 -2.5(10) . . . . ?
C112 C111 C116 C115 1.8(8) . . . . ?
P1 C111 C116 C115 -177.2(4) . . . . ?
C114 C115 C116 C111 1.0(9) . . . . ?
N P1 C121 C126 160.0(3) . . . . ?
C111 P1 C121 C126 -83.5(4) . . . . ?
Ru P1 C121 C126 50.8(4) . . . . ?
P2 P1 C121 C126 117.9(3) . . . . ?
N P1 C121 C122 -21.3(4) . . . . ?
C111 P1 C121 C122 95.3(4) . . . . ?
Ru P1 C121 C122 -130.5(3) . . . . ?
P2 P1 C121 C122 -63.3(4) . . . . ?
C126 C121 C122 C123 1.1(6) . . . . ?
P1 C121 C122 C123 -177.6(3) . . . . ?
C121 C122 C123 C124 -0.1(7) . . . . ?
C122 C123 C124 C125 0.1(8) . . . . ?
C123 C124 C125 C126 -1.0(8) . . . . ?
C122 C121 C126 C125 -2.0(7) . . . . ?
P1 C121 C126 C125 176.8(4) . . . . ?
C124 C125 C126 C121 2.0(8) . . . . ?
N P2 C211 C212 -14.1(4) . . . . ?
C221 P2 C211 C212 -125.2(4) . . . . ?
Ru P2 C211 C212 92.0(4) . . . . ?
P1 P2 C211 C212 26.2(4) . . . . ?
N P2 C211 C216 171.6(3) . . . . ?
C221 P2 C211 C216 60.5(4) . . . . ?
Ru P2 C211 C216 -82.3(3) . . . . ?
P1 P2 C211 C216 -148.1(3) . . . . ?
C216 C211 C212 C213 -0.9(7) . . . . ?
P2 C211 C212 C213 -175.2(4) . . . . ?
C211 C212 C213 C214 1.2(8) . . . . ?
C212 C213 C214 C215 0.1(8) . . . . ?
C213 C214 C215 C216 -1.7(8) . . . . ?
C212 C211 C216 C215 -0.6(6) . . . . ?
P2 C211 C216 C215 173.8(3) . . . . ?
C214 C215 C216 C211 1.9(7) . . . . ?
N P2 C221 C222 -85.0(4) . . . . ?
C211 P2 C221 C222 27.4(4) . . . . ?
Ru P2 C221 C222 167.0(3) . . . . ?
P1 P2 C221 C222 -123.9(3) . . . . ?
N P2 C221 C226 88.6(4) . . . . ?
C211 P2 C221 C226 -159.0(3) . . . . ?
Ru P2 C221 C226 -19.4(4) . . . . ?
P1 P2 C221 C226 49.7(4) . . . . ?
C226 C221 C222 C223 -1.6(7) . . . . ?
P2 C221 C222 C223 172.1(4) . . . . ?
C221 C222 C223 C224 2.3(8) . . . . ?
C222 C223 C224 C225 -0.7(9) . . . . ?
C223 C224 C225 C226 -1.4(9) . . . . ?
C222 C221 C226 C225 -0.5(7) . . . . ?
P2 C221 C226 C225 -174.3(4) . . . . ?
C224 C225 C226 C221 2.0(8) . . . . ?
C6 C1 C16 C18B -154.4(13) . . . . ?
C2 C1 C16 C18B 22.0(17) . . . . ?
Ru C1 C16 C18B 109.4(14) . . . . ?
C6 C1 C16 C17B 25(2) . . . . ?
C2 C1 C16 C17B -158(2) . . . . ?
Ru C1 C16 C17B -71(2) . . . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.068

