# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1968868'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 N4 O P Ru, B F4, C H2 Cl2 '
_chemical_formula_sum            'C43 H48 B Cl2 F4 N4 O P Ru'
_chemical_formula_weight         926.60

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'
O O 0.0106 0.0060 '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'
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                   11.3501(2)
_cell_length_b                   13.8331(3)
_cell_length_c                   15.6821(4)
_cell_angle_alpha                101.8900(10)
_cell_angle_beta                 99.4460(10)
_cell_angle_gamma                95.6230(10)
_cell_volume                     2354.45(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.51

_exptl_crystal_description       pism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            33376
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.790
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8542
_reflns_number_gt                8172
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] 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         8542
_refine_ls_number_parameters     547
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.216
_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 0.59337(2) 0.73932(2) 0.31862(2) 0.01758(10) Uani 1 1 d D . . . .
H1RU H 0.593084 0.725912 0.417469 0.021 Uiso 1 1 d DR U . . .
P1 P 0.62287(4) 0.77563(4) 0.17547(3) 0.02110(14) Uani 1 1 d . . . . .
O1 O 0.60111(15) 0.51979(11) 0.26248(13) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.32344(15) 0.65056(12) 0.29709(12) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.35012(16) 0.80526(13) 0.29469(12) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.59624(17) 0.89355(13) 0.37718(12) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.79111(15) 0.78696(13) 0.38155(11) 0.0227(4) Uani 1 1 d . . . . .
H4N H 0.827472 0.818104 0.338048 0.027 Uiso 1 1 calc R U . . .
C1 C 0.41163(17) 0.72651(14) 0.29899(12) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.22658(19) 0.77971(17) 0.28836(15) 0.0289(5) Uani 1 1 d . . . . .
H2 H 0.166230 0.822383 0.284145 0.035 Uiso 1 1 calc R U . . .
C3 C 0.21020(19) 0.68256(17) 0.28942(16) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.135428 0.642992 0.285650 0.038 Uiso 1 1 calc R U . . .
C4 C 0.33787(16) 0.55091(14) 0.30737(14) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.32461(18) 0.47450(16) 0.23167(15) 0.0269(4) Uani 1 1 d . . . . .
C6 C 0.3351(2) 0.37844(16) 0.24407(16) 0.0313(5) Uani 1 1 d . . . . .
H6 H 0.325889 0.324975 0.193503 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3589(2) 0.35846(17) 0.32862(17) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.3679(2) 0.43692(17) 0.40168(16) 0.0318(5) Uani 1 1 d . . . . .
H8 H 0.382803 0.424183 0.459474 0.038 Uiso 1 1 calc R U . . .
C9 C 0.35568(18) 0.53419(16) 0.39268(14) 0.0274(4) Uani 1 1 d . . . . .
C10 C 0.3006(2) 0.49256(19) 0.14029(16) 0.0405(6) Uani 1 1 d . . . . .
H10A H 0.242648 0.540350 0.137245 0.061 Uiso 1 1 calc R U . . .
H10B H 0.267411 0.429596 0.097686 0.061 Uiso 1 1 calc R U . . .
H10C H 0.376099 0.519617 0.125868 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3721(3) 0.2548(2) 0.3392(2) 0.0499(7) Uani 1 1 d . . . . .
H11A H 0.396444 0.255577 0.402319 0.075 Uiso 1 1 calc R U . . .
H11B H 0.433654 0.229127 0.306952 0.075 Uiso 1 1 calc R U . . .
H11C H 0.294944 0.211721 0.315369 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3587(2) 0.61583(19) 0.47330(16) 0.0378(5) Uani 1 1 d . . . . .
H12A H 0.428596 0.666311 0.480281 0.057 Uiso 1 1 calc R U . . .
H12B H 0.364827 0.587644 0.526045 0.057 Uiso 1 1 calc R U . . .
H12C H 0.284656 0.646687 0.466065 0.057 Uiso 1 1 calc R U . . .
C13 C 0.40336(19) 0.90259(15) 0.28693(15) 0.0281(5) Uani 1 1 d . . . . .
H13A H 0.340792 0.947679 0.287645 0.034 Uiso 1 1 calc R U . . .
H13B H 0.429181 0.895164 0.228878 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5086(2) 0.94979(15) 0.35834(15) 0.0280(5) Uani 1 1 d . . . . .
C15 C 0.5170(2) 1.04791(17) 0.40245(18) 0.0383(6) Uani 1 1 d . . . . .
H15 H 0.452522 1.085100 0.390885 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6198(3) 1.09184(18) 0.46349(18) 0.0427(6) Uani 1 1 d . . . . .
H16 H 0.627411 1.159878 0.493452 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7112(2) 1.03603(17) 0.48054(17) 0.0384(5) Uani 1 1 d . . . . .
H17 H 0.783224 1.065376 0.521570 0.046 Uiso 1 1 calc R U . . .
C18 C 0.69663(19) 0.93623(16) 0.43695(14) 0.0273(4) Uani 1 1 d . . . . .
C19 C 0.78961(19) 0.87010(16) 0.45726(15) 0.0291(5) Uani 1 1 d . . . . .
H19A H 0.870174 0.910683 0.474827 0.035 Uiso 1 1 calc R U . . .
H19B H 0.773584 0.842459 0.508297 0.035 Uiso 1 1 calc R U . . .
C20 C 0.87740(18) 0.71609(16) 0.40879(14) 0.0252(4) Uani 1 1 d . . . . .
C21 C 1.00109(19) 0.77492(19) 0.45690(16) 0.0357(5) Uani 1 1 d . . . . .
H21A H 1.025994 0.823558 0.423640 0.054 Uiso 1 1 calc R U . . .
H21B H 1.060868 0.728701 0.460875 0.054 Uiso 1 1 calc R U . . .
H21C H 0.995034 0.809874 0.516758 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8258(2) 0.65486(18) 0.46809(16) 0.0341(5) Uani 1 1 d . . . . .
H22A H 0.815062 0.699626 0.522624 0.051 Uiso 1 1 calc R U . . .
H22B H 0.881476 0.608432 0.483114 0.051 Uiso 1 1 calc R U . . .
H22C H 0.747711 0.617211 0.436596 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8951(2) 0.64634(17) 0.32388(15) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.818067 0.605892 0.293704 0.045 Uiso 1 1 calc R U . . .
H23B H 0.954201 0.602510 0.338948 0.045 Uiso 1 1 calc R U . . .
H23C H 0.924315 0.685939 0.284583 0.045 Uiso 1 1 calc R U . . .
C24 C 0.64550(19) 0.90982(15) 0.17617(14) 0.0252(4) Uani 1 1 d . . . . .
C25 C 0.7361(2) 0.97261(16) 0.24024(15) 0.0307(5) Uani 1 1 d . . . . .
H25 H 0.789706 0.945032 0.278844 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7483(2) 1.07440(18) 0.24797(18) 0.0403(6) Uani 1 1 d . . . . .
H26 H 0.811219 1.116128 0.291222 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6708(3) 1.1161(2) 0.1941(2) 0.0526(7) Uani 1 1 d . . . . .
H27 H 0.678834 1.186352 0.200566 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5795(3) 1.0539(2) 0.12919(19) 0.0497(7) Uani 1 1 d . . . . .
H28 H 0.525458 1.081989 0.091301 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5682(2) 0.95209(18) 0.12043(16) 0.0359(5) Uani 1 1 d . . . . .
H29 H 0.506955 0.910267 0.075804 0.043 Uiso 1 1 calc R U . . .
C30 C 0.50773(19) 0.72687(16) 0.07441(14) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.3864(2) 0.71463(17) 0.07900(15) 0.0304(5) Uani 1 1 d . . . . .
H31 H 0.362849 0.726915 0.135232 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2986(2) 0.68449(19) 0.00196(16) 0.0362(5) Uani 1 1 d . . . . .
H32 H 0.215730 0.678277 0.006055 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3312(2) 0.66354(18) -0.08053(15) 0.0357(5) Uani 1 1 d . . . . .
H33 H 0.271316 0.641120 -0.132848 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4510(2) 0.67550(19) -0.08587(15) 0.0372(5) Uani 1 1 d . . . . .
H34 H 0.473961 0.661745 -0.142281 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5396(2) 0.70770(18) -0.00921(15) 0.0316(5) Uani 1 1 d . . . . .
H35 H 0.622137 0.716633 -0.013933 0.038 Uiso 1 1 calc R U . . .
C36 C 0.75550(18) 0.72708(16) 0.13851(13) 0.0242(4) Uani 1 1 d . . . . .
C37 C 0.8604(2) 0.78779(19) 0.13611(15) 0.0317(5) Uani 1 1 d . . . . .
H37 H 0.864277 0.858256 0.152329 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9584(2) 0.7462(2) 0.11035(17) 0.0396(6) Uani 1 1 d . . . . .
H38 H 1.029158 0.788162 0.108940 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9541(2) 0.6435(2) 0.08658(17) 0.0399(6) Uani 1 1 d . . . . .
H39 H 1.021701 0.615013 0.069183 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8507(2) 0.58310(19) 0.08840(16) 0.0360(5) Uani 1 1 d . . . . .
H40 H 0.846977 0.512677 0.071790 0.043 Uiso 1 1 calc R U . . .
C41 C 0.7520(2) 0.62467(17) 0.11439(14) 0.0285(5) Uani 1 1 d . . . . .
H41 H 0.681400 0.582360 0.115603 0.034 Uiso 1 1 calc R U . . .
C42 C 0.59574(18) 0.60476(17) 0.28254(15) 0.0250(4) Uani 1 1 d . . . . .
F1 F 0.0442(2) -0.0117(2) 0.22179(14) 0.0997(8) Uani 1 1 d . U . . .
F2 F 0.01301(18) -0.02571(19) 0.35549(16) 0.0855(7) Uani 1 1 d . U . . .
F3 F 0.19820(15) 0.03023(14) 0.33900(14) 0.0646(5) Uani 1 1 d . U . . .
F4 F 0.05231(19) 0.12489(15) 0.32769(15) 0.0740(6) Uani 1 1 d . U . . .
B1 B 0.0753(3) 0.0289(2) 0.3092(2) 0.0388(6) Uani 1 1 d . . . . .
Cl1A Cl -0.1031(5) 0.3580(4) 0.3371(3) 0.1096(10) Uani 0.5 1 d D U P A 1
Cl2A Cl 0.0049(2) 0.3997(2) 0.1941(2) 0.1049(8) Uani 0.5 1 d D U P A 1
C43A C 0.0166(7) 0.3451(8) 0.2835(5) 0.093(2) Uani 0.5 1 d D U P A 1
H43A H 0.092072 0.375660 0.325880 0.111 Uiso 0.5 1 calc R U P A 1
H43B H 0.021738 0.273287 0.262975 0.111 Uiso 0.5 1 calc R U P A 1
Cl1B Cl -0.0799(5) 0.3549(5) 0.3039(3) 0.1315(14) Uani 0.5 1 d D U P B 2
Cl2B Cl 0.0111(2) 0.3348(3) 0.1411(2) 0.1179(9) Uani 0.5 1 d D U P B 2
C43B C 0.0068(9) 0.2953(7) 0.2363(5) 0.094(2) Uani 0.5 1 d D U P B 2
H43C H 0.090180 0.303673 0.270168 0.112 Uiso 0.5 1 calc R U P B 2
H43D H -0.023720 0.223144 0.220528 0.112 Uiso 0.5 1 calc R U P B 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 C42 1.835(2) . ?
Ru1 C1 2.0196(19) . ?
Ru1 N3 2.1367(18) . ?
Ru1 N4 2.2716(17) . ?
Ru1 P1 2.4662(5) . ?
Ru1 H1RU 1.5992 . ?
P1 C36 1.838(2) . ?
P1 C30 1.839(2) . ?
P1 C24 1.846(2) . ?
O1 C42 1.163(3) . ?
N1 C1 1.370(3) . ?
N1 C3 1.395(3) . ?
N1 C4 1.442(2) . ?
N2 C1 1.357(3) . ?
N2 C2 1.394(3) . ?
N2 C13 1.458(3) . ?
N3 C18 1.347(3) . ?
N3 C14 1.354(3) . ?
N4 C19 1.477(3) . ?
N4 C20 1.525(3) . ?
N4 H4N 1.0000 . ?
C2 C3 1.342(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.390(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.491(3) . ?
C6 C7 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 C11 1.497(3) . ?
C8 C9 1.399(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.505(3) . ?
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 1.488(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.377(3) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.500(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.527(3) . ?
C20 C23 1.530(3) . ?
C20 C21 1.542(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.391(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.384(3) . ?
C36 C37 1.398(3) . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
F1 B1 1.343(4) . ?
F2 B1 1.374(3) . ?
F3 B1 1.393(3) . ?
F4 B1 1.360(3) . ?
Cl1A C43A 1.717(5) . ?
Cl2A C43A 1.717(5) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
Cl1B C43B 1.706(5) . ?
Cl2B C43B 1.699(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?

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
C42 Ru1 C1 93.96(8) . . ?
C42 Ru1 N3 172.84(8) . . ?
C1 Ru1 N3 87.54(7) . . ?
C42 Ru1 N4 99.08(8) . . ?
C1 Ru1 N4 161.58(7) . . ?
N3 Ru1 N4 77.97(7) . . ?
C42 Ru1 P1 94.53(7) . . ?
C1 Ru1 P1 98.95(5) . . ?
N3 Ru1 P1 92.15(5) . . ?
N4 Ru1 P1 92.96(4) . . ?
C42 Ru1 H1RU 89.3 . . ?
C1 Ru1 H1RU 88.3 . . ?
N3 Ru1 H1RU 83.7 . . ?
N4 Ru1 H1RU 78.9 . . ?
P1 Ru1 H1RU 171.5 . . ?
C36 P1 C30 100.49(10) . . ?
C36 P1 C24 105.00(10) . . ?
C30 P1 C24 101.44(10) . . ?
C36 P1 Ru1 112.74(6) . . ?
C30 P1 Ru1 120.85(7) . . ?
C24 P1 Ru1 114.27(7) . . ?
C1 N1 C3 111.06(17) . . ?
C1 N1 C4 127.93(16) . . ?
C3 N1 C4 120.88(17) . . ?
C1 N2 C2 112.25(17) . . ?
C1 N2 C13 124.45(17) . . ?
C2 N2 C13 122.93(17) . . ?
C18 N3 C14 119.09(19) . . ?
C18 N3 Ru1 115.01(14) . . ?
C14 N3 Ru1 125.89(15) . . ?
C19 N4 C20 110.80(16) . . ?
C19 N4 Ru1 103.98(12) . . ?
C20 N4 Ru1 124.28(12) . . ?
C19 N4 H4N 105.4 . . ?
C20 N4 H4N 105.4 . . ?
Ru1 N4 H4N 105.4 . . ?
N2 C1 N1 103.40(16) . . ?
N2 C1 Ru1 122.79(14) . . ?
N1 C1 Ru1 133.41(14) . . ?
C3 C2 N2 106.05(18) . . ?
C3 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
C2 C3 N1 107.22(19) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C9 C4 C5 122.80(19) . . ?
C9 C4 N1 118.12(19) . . ?
C5 C4 N1 118.91(18) . . ?
C4 C5 C6 117.4(2) . . ?
C4 C5 C10 122.43(19) . . ?
C6 C5 C10 120.2(2) . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C11 121.4(2) . . ?
C6 C7 C11 120.5(2) . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.6(2) . . ?
C4 C9 C12 122.22(19) . . ?
C8 C9 C12 120.2(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 114.13(17) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C15 121.4(2) . . ?
N3 C14 C13 117.74(18) . . ?
C15 C14 C13 120.9(2) . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C18 C17 121.5(2) . . ?
N3 C18 C19 117.01(18) . . ?
C17 C18 C19 121.5(2) . . ?
N4 C19 C18 113.09(18) . . ?
N4 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N4 C20 C22 110.96(16) . . ?
N4 C20 C23 107.49(16) . . ?
C22 C20 C23 109.60(18) . . ?
N4 C20 C21 110.34(17) . . ?
C22 C20 C21 110.19(18) . . ?
C23 C20 C21 108.18(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.6(2) . . ?
C29 C24 P1 122.15(17) . . ?
C25 C24 P1 118.97(16) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C35 118.3(2) . . ?
C31 C30 P1 120.64(17) . . ?
C35 C30 P1 120.88(17) . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.5(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 118.60(19) . . ?
C41 C36 P1 117.78(15) . . ?
C37 C36 P1 123.60(17) . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.7(2) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O1 C42 Ru1 177.2(2) . . ?
F1 B1 F4 110.9(3) . . ?
F1 B1 F2 110.0(3) . . ?
F4 B1 F2 109.5(2) . . ?
F1 B1 F3 110.8(2) . . ?
F4 B1 F3 107.2(2) . . ?
F2 B1 F3 108.2(2) . . ?
Cl2A C43A Cl1A 112.6(4) . . ?
Cl2A C43A H43A 109.1 . . ?
Cl1A C43A H43A 109.1 . . ?
Cl2A C43A H43B 109.1 . . ?
Cl1A C43A H43B 109.1 . . ?
H43A C43A H43B 107.8 . . ?
Cl2B C43B Cl1B 115.5(4) . . ?
Cl2B C43B H43C 108.4 . . ?
Cl1B C43B H43C 108.4 . . ?
Cl2B C43B H43D 108.4 . . ?
Cl1B C43B H43D 108.4 . . ?
H43C C43B H43D 107.5 . . ?

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
C2 N2 C1 N1 -1.2(2) . . . . ?
C13 N2 C1 N1 -174.41(18) . . . . ?
C2 N2 C1 Ru1 -174.87(14) . . . . ?
C13 N2 C1 Ru1 12.0(3) . . . . ?
C3 N1 C1 N2 1.5(2) . . . . ?
C4 N1 C1 N2 -174.33(19) . . . . ?
C3 N1 C1 Ru1 174.16(16) . . . . ?
C4 N1 C1 Ru1 -1.7(3) . . . . ?
C1 N2 C2 C3 0.5(3) . . . . ?
C13 N2 C2 C3 173.8(2) . . . . ?
N2 C2 C3 N1 0.5(3) . . . . ?
C1 N1 C3 C2 -1.3(3) . . . . ?
C4 N1 C3 C2 174.90(19) . . . . ?
C1 N1 C4 C9 88.1(3) . . . . ?
C3 N1 C4 C9 -87.4(2) . . . . ?
C1 N1 C4 C5 -96.6(2) . . . . ?
C3 N1 C4 C5 87.9(2) . . . . ?
C9 C4 C5 C6 -2.8(3) . . . . ?
N1 C4 C5 C6 -177.89(17) . . . . ?
C9 C4 C5 C10 177.5(2) . . . . ?
N1 C4 C5 C10 2.4(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C10 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 C8 2.2(3) . . . . ?
C5 C6 C7 C11 -178.7(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C11 C7 C8 C9 -180.0(2) . . . . ?
C5 C4 C9 C8 4.0(3) . . . . ?
N1 C4 C9 C8 179.14(18) . . . . ?
C5 C4 C9 C12 -174.4(2) . . . . ?
N1 C4 C9 C12 0.8(3) . . . . ?
C7 C8 C9 C4 -2.1(3) . . . . ?
C7 C8 C9 C12 176.3(2) . . . . ?
C1 N2 C13 C14 -56.1(3) . . . . ?
C2 N2 C13 C14 131.5(2) . . . . ?
C18 N3 C14 C15 -3.6(3) . . . . ?
Ru1 N3 C14 C15 177.43(16) . . . . ?
C18 N3 C14 C13 175.23(18) . . . . ?
Ru1 N3 C14 C13 -3.7(3) . . . . ?
N2 C13 C14 N3 48.6(3) . . . . ?
N2 C13 C14 C15 -132.5(2) . . . . ?
N3 C14 C15 C16 3.8(4) . . . . ?
C13 C14 C15 C16 -175.0(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C14 N3 C18 C17 1.0(3) . . . . ?
Ru1 N3 C18 C17 -179.90(17) . . . . ?
C14 N3 C18 C19 178.43(19) . . . . ?
Ru1 N3 C18 C19 -2.5(2) . . . . ?
C16 C17 C18 N3 1.3(4) . . . . ?
C16 C17 C18 C19 -175.9(2) . . . . ?
C20 N4 C19 C18 -173.89(17) . . . . ?
Ru1 N4 C19 C18 -38.22(19) . . . . ?
N3 C18 C19 N4 29.9(3) . . . . ?
C17 C18 C19 N4 -152.7(2) . . . . ?
C19 N4 C20 C22 72.4(2) . . . . ?
Ru1 N4 C20 C22 -52.4(2) . . . . ?
C19 N4 C20 C23 -167.76(17) . . . . ?
Ru1 N4 C20 C23 67.38(19) . . . . ?
C19 N4 C20 C21 -50.0(2) . . . . ?
Ru1 N4 C20 C21 -174.87(13) . . . . ?
C36 P1 C24 C29 116.02(19) . . . . ?
C30 P1 C24 C29 11.7(2) . . . . ?
Ru1 P1 C24 C29 -119.94(18) . . . . ?
C36 P1 C24 C25 -70.18(19) . . . . ?
C30 P1 C24 C25 -174.44(17) . . . . ?
Ru1 P1 C24 C25 53.86(19) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
P1 C24 C25 C26 -173.97(19) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C24 0.9(4) . . . . ?
C25 C24 C29 C28 -1.1(4) . . . . ?
P1 C24 C29 C28 172.8(2) . . . . ?
C36 P1 C30 C31 157.36(18) . . . . ?
C24 P1 C30 C31 -94.82(19) . . . . ?
Ru1 P1 C30 C31 32.7(2) . . . . ?
C36 P1 C30 C35 -27.0(2) . . . . ?
C24 P1 C30 C35 80.8(2) . . . . ?
Ru1 P1 C30 C35 -151.64(16) . . . . ?
C35 C30 C31 C32 -0.4(3) . . . . ?
P1 C30 C31 C32 175.38(18) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C31 C30 C35 C34 -1.0(3) . . . . ?
P1 C30 C35 C34 -176.74(19) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C30 P1 C36 C41 -62.21(18) . . . . ?
C24 P1 C36 C41 -167.18(16) . . . . ?
Ru1 P1 C36 C41 67.81(17) . . . . ?
C30 P1 C36 C37 119.80(18) . . . . ?
C24 P1 C36 C37 14.8(2) . . . . ?
Ru1 P1 C36 C37 -110.18(17) . . . . ?
C41 C36 C37 C38 -0.1(3) . . . . ?
P1 C36 C37 C38 177.83(18) . . . . ?
C36 C37 C38 C39 0.0(4) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C37 C36 C41 C40 0.1(3) . . . . ?
P1 C36 C41 C40 -178.04(17) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.072


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

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1968869'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H44 N4 O P Ru, B F4, 2(C H4 O)'
_chemical_formula_sum            'C47 H52 B F4 N4 O3 P Ru'
_chemical_formula_weight         939.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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      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                   11.4403(2)
_cell_length_b                   14.1416(2)
_cell_length_c                   15.3495(2)
_cell_angle_alpha                70.0200(10)
_cell_angle_beta                 80.3220(10)
_cell_angle_gamma                89.7150(10)
_cell_volume                     2296.93(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.436
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            38516
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8314
_reflns_number_gt                7889
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0502P)²+3.1665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8314
_refine_ls_number_parameters     605
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.003
_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 0.36586(2) 0.09296(2) 0.67273(2) 0.02080(7) Uani 1 1 d D . . . .
H1RU H 0.4798(15) 0.104(2) 0.5914(13) 0.025 Uiso 1 1 d D U . . .
P1 P 0.20260(5) 0.06036(5) 0.80544(4) 0.02367(14) Uani 1 1 d . . . . .
O1 O 0.55058(18) 0.13847(15) 0.77150(14) 0.0412(5) Uani 1 1 d . U . . .
N1 N 0.39002(18) 0.32737(15) 0.58346(15) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.23745(18) 0.26107(15) 0.55755(14) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.27050(18) 0.04680(15) 0.58521(14) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.40264(18) -0.06758(15) 0.70949(15) 0.0258(4) Uani 1 1 d . . . . .
H4 H 0.335497 -0.108130 0.758502 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3309(2) 0.23668(17) 0.60427(16) 0.0228(5) Uani 1 1 d . . . . .
C2 C 0.2377(2) 0.36396(19) 0.50976(19) 0.0329(6) Uani 1 1 d . . . . .
H2 H 0.181195 0.398283 0.473107 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3330(2) 0.40501(19) 0.5255(2) 0.0345(6) Uani 1 1 d . . . . .
H3 H 0.357610 0.474552 0.501615 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5070(2) 0.34170(17) 0.60224(18) 0.0263(5) Uani 1 1 d . . . . .
C5 C 0.5197(2) 0.36674(19) 0.68051(19) 0.0314(5) Uani 1 1 d . . . . .
C6 C 0.6352(3) 0.3773(2) 0.6956(2) 0.0366(6) Uani 1 1 d . . . . .
H6 H 0.646503 0.395867 0.747682 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7333(3) 0.3616(2) 0.6376(2) 0.0382(6) Uani 1 1 d . . . . .
C8 C 0.7170(2) 0.34091(19) 0.5580(2) 0.0356(6) Uani 1 1 d . . . . .
H8 H 0.784304 0.332091 0.516491 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6037(2) 0.33288(18) 0.53800(18) 0.0293(5) Uani 1 1 d . . . . .
C10 C 0.4142(3) 0.3794(3) 0.7478(2) 0.0469(7) Uani 1 1 d . . . . .
H10A H 0.354451 0.415918 0.712352 0.070 Uiso 1 1 calc R U . . .
H10B H 0.439494 0.417684 0.784655 0.070 Uiso 1 1 calc R U . . .
H10C H 0.380074 0.313023 0.790403 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8569(3) 0.3677(3) 0.6595(3) 0.0601(10) Uani 1 1 d . . . . .
H11A H 0.858498 0.412722 0.695734 0.090 Uiso 1 1 calc R U . . .
H11B H 0.914113 0.394105 0.600467 0.090 Uiso 1 1 calc R U . . .
H11C H 0.877871 0.300371 0.696313 0.090 Uiso 1 1 calc R U . . .
C12 C 0.5875(3) 0.3207(2) 0.4470(2) 0.0379(6) Uani 1 1 d . . . . .
H12A H 0.536640 0.260004 0.460625 0.057 Uiso 1 1 calc R U . . .
H12B H 0.665027 0.314486 0.411544 0.057 Uiso 1 1 calc R U . . .
H12C H 0.550185 0.379753 0.409518 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1431(2) 0.18907(18) 0.56260(18) 0.0274(5) Uani 1 1 d . . . . .
H13A H 0.089644 0.224193 0.518765 0.033 Uiso 1 1 calc R U . . .
H13B H 0.095779 0.165569 0.627089 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1867(2) 0.09878(18) 0.53894(17) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.1387(2) 0.0674(2) 0.47566(19) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.082201 0.106161 0.441891 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1741(3) -0.0209(2) 0.4622(2) 0.0375(6) Uani 1 1 d . . . . .
H16 H 0.141174 -0.043972 0.419672 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2577(3) -0.0755(2) 0.51103(19) 0.0341(6) Uani 1 1 d . . . . .
H17 H 0.281876 -0.137022 0.503467 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3055(2) -0.03890(18) 0.57131(17) 0.0270(5) Uani 1 1 d . . . . .
C19 C 0.4026(2) -0.09050(19) 0.62172(18) 0.0298(5) Uani 1 1 d . . . . .
H19A H 0.391293 -0.164243 0.637711 0.036 Uiso 1 1 calc R U . . .
H19B H 0.480382 -0.067972 0.579586 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5162(2) -0.0962(2) 0.7452(2) 0.0330(6) Uani 1 1 d . . . . .
H20A H 0.517492 -0.073714 0.799498 0.040 Uiso 1 1 calc R U . . .
H20B H 0.583412 -0.060075 0.695155 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5342(2) -0.2079(2) 0.77549(19) 0.0329(6) Uani 1 1 d . . . . .
C22 C 0.6012(3) -0.2509(2) 0.7165(2) 0.0476(7) Uani 1 1 d . . . . .
H22 H 0.638753 -0.209229 0.655330 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6141(4) -0.3536(3) 0.7454(3) 0.0606(10) Uani 1 1 d . . . . .
H23 H 0.660570 -0.381989 0.704208 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5598(4) -0.4148(3) 0.8337(3) 0.0667(11) Uani 1 1 d . . . . .
H24 H 0.568723 -0.485439 0.853540 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4929(5) -0.3737(3) 0.8930(3) 0.0784(14) Uani 1 1 d . . . . .
H25 H 0.454723 -0.415956 0.953745 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4807(4) -0.2701(3) 0.8644(2) 0.0589(10) Uani 1 1 d . . . . .
H26 H 0.435217 -0.241881 0.906198 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0569(2) 0.01511(19) 0.79505(16) 0.0274(5) Uani 1 1 d . . . . .
C28 C 0.0542(2) -0.0661(2) 0.76268(18) 0.0325(6) Uani 1 1 d . . . . .
H28 H 0.126487 -0.093479 0.744730 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0525(3) -0.1071(2) 0.7565(2) 0.0417(7) Uani 1 1 d . . . . .
H29 H -0.053616 -0.163497 0.736379 0.050 Uiso 1 1 calc R U . . .
C30 C -0.1576(3) -0.0653(3) 0.7799(2) 0.0480(8) Uani 1 1 d . . . . .
H30 H -0.230930 -0.092818 0.775300 0.058 Uiso 1 1 calc R U . . .
C31 C -0.1563(3) 0.0162(3) 0.8097(2) 0.0473(8) Uani 1 1 d . . . . .
H31 H -0.228524 0.045434 0.824402 0.057 Uiso 1 1 calc R U . . .
C32 C -0.0495(2) 0.0558(2) 0.81849(19) 0.0362(6) Uani 1 1 d . . . . .
H32 H -0.049391 0.110923 0.840578 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2362(2) -0.04031(19) 0.90998(16) 0.0269(5) Uani 1 1 d . . . . .
C34 C 0.1639(3) -0.1274(2) 0.95873(19) 0.0343(6) Uani 1 1 d . . . . .
H34 H 0.091208 -0.136256 0.939496 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1970(3) -0.2016(2) 1.0353(2) 0.0433(7) Uani 1 1 d . . . . .
H35 H 0.147526 -0.261294 1.067194 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3006(3) -0.1895(2) 1.0653(2) 0.0446(7) Uani 1 1 d . . . . .
H36 H 0.321955 -0.240058 1.118374 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3731(3) -0.1039(3) 1.0181(2) 0.0475(8) Uani 1 1 d . . . . .
H37 H 0.444824 -0.095330 1.038670 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3419(3) -0.0299(2) 0.94062(19) 0.0406(7) Uani 1 1 d . . . . .
H38 H 0.393287 0.028515 0.907988 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1656(2) 0.16522(19) 0.84788(18) 0.0295(5) Uani 1 1 d . . . . .
C40 C 0.1699(3) 0.1610(2) 0.9389(2) 0.0426(7) Uani 1 1 d . . . . .
H40 H 0.190938 0.100784 0.983230 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1434(3) 0.2446(3) 0.9658(2) 0.0547(9) Uani 1 1 d . . . . .
H41 H 0.147938 0.241434 1.027984 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1108(3) 0.3316(3) 0.9027(3) 0.0525(8) Uani 1 1 d . . . . .
H42 H 0.092763 0.388257 0.921406 0.063 Uiso 1 1 calc R U . . .
C43 C 0.1041(3) 0.3368(2) 0.8125(2) 0.0441(7) Uani 1 1 d . . . . .
H43 H 0.080449 0.396557 0.769304 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1321(2) 0.2547(2) 0.7849(2) 0.0351(6) Uani 1 1 d . . . . .
H44 H 0.128475 0.259030 0.722275 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4758(2) 0.12565(18) 0.73399(18) 0.0277(5) Uani 1 1 d . . . . .
B1A B 0.9964(4) 0.3450(3) 0.3509(3) 0.045(2) Uani 0.67 1 d D . P A 1
F1A F 0.9929(5) 0.3783(5) 0.4247(4) 0.0819(17) Uani 0.67 1 d D U P A 1
F2A F 0.9781(4) 0.4215(3) 0.2733(3) 0.1012(14) Uani 0.67 1 d D U P A 1
F3A F 0.9107(4) 0.2698(4) 0.3742(3) 0.0940(16) Uani 0.67 1 d D U P A 1
F4A F 1.1044(3) 0.3081(3) 0.3338(3) 0.0912(12) Uani 0.67 1 d D U P A 1
B1B B 0.9810(6) 0.3550(6) 0.3583(5) 0.048(5) Uani 0.33 1 d D . P B 2
F1B F 0.9985(12) 0.3934(10) 0.4241(9) 0.085(3) Uani 0.33 1 d D U P B 2
F2B F 0.8952(8) 0.4029(7) 0.3139(6) 0.094(2) Uani 0.33 1 d D U P B 2
F3B F 0.9484(8) 0.2568(7) 0.3999(8) 0.090(3) Uani 0.33 1 d D U P B 2
F4B F 1.0820(9) 0.3663(8) 0.2965(8) 0.140(3) Uani 0.33 1 d D U P B 2
O2 O 0.7808(3) 0.2567(2) 0.2382(2) 0.0700(7) Uani 1 1 d D U . . .
H2A H 0.811325 0.267921 0.279999 0.105 Uiso 1 1 calc R U . . .
C46 C 0.8205(6) 0.3341(4) 0.1499(4) 0.117(2) Uani 1 1 d D U . . .
H46A H 0.795924 0.399267 0.153774 0.176 Uiso 1 1 calc R U . . .
H46B H 0.785685 0.320570 0.100910 0.176 Uiso 1 1 calc R U . . .
H46C H 0.907328 0.335950 0.134120 0.176 Uiso 1 1 calc R U . . .
O3 O 0.1749(7) 0.5299(6) 0.1315(5) 0.191(3) Uani 1 1 d D U . . .
H3A H 0.136778 0.501633 0.186304 0.287 Uiso 1 1 calc R U . . .
C47 C 0.1653(8) 0.4669(7) 0.0756(6) 0.161(3) Uani 1 1 d D U . . .
H47A H 0.207011 0.405186 0.099756 0.241 Uiso 1 1 calc R U . . .
H47B H 0.201077 0.503494 0.009856 0.241 Uiso 1 1 calc R U . . .
H47C H 0.081404 0.449352 0.079423 0.241 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 C45 1.838(2) . ?
Ru1 C1 2.017(2) . ?
Ru1 N3 2.1261(19) . ?
Ru1 N4 2.201(2) . ?
Ru1 P1 2.4368(6) . ?
Ru1 H1RU 1.614(5) . ?
P1 C39 1.834(3) . ?
P1 C27 1.840(3) . ?
P1 C33 1.841(2) . ?
O1 C45 1.156(3) . ?
N1 C1 1.364(3) . ?
N1 C3 1.394(3) . ?
N1 C4 1.444(3) . ?
N2 C1 1.364(3) . ?
N2 C2 1.387(3) . ?
N2 C13 1.462(3) . ?
N3 C18 1.348(3) . ?
N3 C14 1.352(3) . ?
N4 C19 1.490(3) . ?
N4 C20 1.495(3) . ?
N4 H4 1.0000 . ?
C2 C3 1.332(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.389(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.503(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C11 1.517(4) . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.506(4) . ?
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 1.504(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.385(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.503(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.383(4) . ?
C21 C26 1.384(4) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.389(4) . ?
C27 C28 1.401(4) . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 C38 1.395(4) . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.387(4) . ?
C39 C44 1.402(4) . ?
C40 C41 1.396(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B1A F2A 1.355(4) . ?
B1A F4A 1.358(4) . ?
B1A F3A 1.360(4) . ?
B1A F1A 1.362(4) . ?
B1B F2B 1.337(7) . ?
B1B F4B 1.338(7) . ?
B1B F3B 1.340(7) . ?
B1B F1B 1.340(7) . ?
O2 C46 1.424(4) . ?
O2 H2A 0.8400 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O3 C47 1.449(5) . ?
O3 H3A 0.8400 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C45 Ru1 C1 95.24(10) . . ?
C45 Ru1 N3 167.91(10) . . ?
C1 Ru1 N3 88.71(8) . . ?
C45 Ru1 N4 96.49(9) . . ?
C1 Ru1 N4 164.20(9) . . ?
N3 Ru1 N4 77.74(7) . . ?
C45 Ru1 P1 94.41(8) . . ?
C1 Ru1 P1 96.71(7) . . ?
N3 Ru1 P1 96.47(6) . . ?
N4 Ru1 P1 92.90(6) . . ?
C45 Ru1 H1RU 83.6(9) . . ?
C1 Ru1 H1RU 89.2(9) . . ?
N3 Ru1 H1RU 85.1(9) . . ?
N4 Ru1 H1RU 81.6(9) . . ?
P1 Ru1 H1RU 173.9(9) . . ?
C39 P1 C27 102.88(12) . . ?
C39 P1 C33 103.68(12) . . ?
C27 P1 C33 102.08(11) . . ?
C39 P1 Ru1 116.61(8) . . ?
C27 P1 Ru1 118.70(8) . . ?
C33 P1 Ru1 110.93(8) . . ?
C1 N1 C3 110.8(2) . . ?
C1 N1 C4 125.63(19) . . ?
C3 N1 C4 122.6(2) . . ?
C1 N2 C2 111.9(2) . . ?
C1 N2 C13 124.36(19) . . ?
C2 N2 C13 123.6(2) . . ?
C18 N3 C14 119.2(2) . . ?
C18 N3 Ru1 114.70(16) . . ?
C14 N3 Ru1 125.92(16) . . ?
C19 N4 C20 110.5(2) . . ?
C19 N4 Ru1 105.24(14) . . ?
C20 N4 Ru1 115.53(15) . . ?
C19 N4 H4 108.5 . . ?
C20 N4 H4 108.5 . . ?
Ru1 N4 H4 108.5 . . ?
N1 C1 N2 103.48(19) . . ?
N1 C1 Ru1 133.52(17) . . ?
N2 C1 Ru1 122.69(17) . . ?
C3 C2 N2 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
C2 C3 N1 107.6(2) . . ?
C2 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C9 C4 C5 122.4(2) . . ?
C9 C4 N1 117.4(2) . . ?
C5 C4 N1 120.1(2) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C10 122.0(2) . . ?
C6 C5 C10 120.9(3) . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C11 120.7(3) . . ?
C8 C7 C11 120.5(3) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 118.0(2) . . ?
C4 C9 C12 121.1(2) . . ?
C8 C9 C12 120.8(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 114.2(2) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C15 121.4(2) . . ?
N3 C14 C13 117.3(2) . . ?
C15 C14 C13 121.2(2) . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 118.8(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 121.8(2) . . ?
N3 C18 C19 116.4(2) . . ?
C17 C18 C19 121.7(2) . . ?
N4 C19 C18 111.2(2) . . ?
N4 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
N4 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 113.8(2) . . ?
N4 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 C20 122.1(3) . . ?
C26 C21 C20 119.3(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.5(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 118.7(2) . . ?
C32 C27 P1 123.9(2) . . ?
C28 C27 P1 117.4(2) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C38 118.0(2) . . ?
C34 C33 P1 123.8(2) . . ?
C38 C33 P1 118.14(19) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C40 C39 C44 118.2(3) . . ?
C40 C39 P1 123.4(2) . . ?
C44 C39 P1 118.4(2) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
O1 C45 Ru1 173.5(2) . . ?
F2A B1A F4A 109.9(3) . . ?
F2A B1A F3A 109.9(3) . . ?
F4A B1A F3A 109.2(3) . . ?
F2A B1A F1A 110.2(3) . . ?
F4A B1A F1A 108.8(3) . . ?
F3A B1A F1A 108.9(3) . . ?
F2B B1B F4B 109.9(3) . . ?
F2B B1B F3B 109.4(3) . . ?
F4B B1B F3B 109.5(3) . . ?
F2B B1B F1B 109.5(3) . . ?
F4B B1B F1B 109.3(3) . . ?
F3B B1B F1B 109.1(3) . . ?
C46 O2 H2A 109.5 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O3 H3A 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C3 N1 C1 N2 0.2(3) . . . . ?
C4 N1 C1 N2 -168.6(2) . . . . ?
C3 N1 C1 Ru1 173.8(2) . . . . ?
C4 N1 C1 Ru1 5.0(4) . . . . ?
C2 N2 C1 N1 -0.5(3) . . . . ?
C13 N2 C1 N1 -176.2(2) . . . . ?
C2 N2 C1 Ru1 -175.03(18) . . . . ?
C13 N2 C1 Ru1 9.3(3) . . . . ?
C1 N2 C2 C3 0.7(3) . . . . ?
C13 N2 C2 C3 176.4(2) . . . . ?
N2 C2 C3 N1 -0.5(3) . . . . ?
C1 N1 C3 C2 0.2(3) . . . . ?
C4 N1 C3 C2 169.4(2) . . . . ?
C1 N1 C4 C9 82.1(3) . . . . ?
C3 N1 C4 C9 -85.4(3) . . . . ?
C1 N1 C4 C5 -100.0(3) . . . . ?
C3 N1 C4 C5 92.4(3) . . . . ?
C9 C4 C5 C6 -3.6(4) . . . . ?
N1 C4 C5 C6 178.6(2) . . . . ?
C9 C4 C5 C10 177.9(3) . . . . ?
N1 C4 C5 C10 0.2(4) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C10 C5 C6 C7 177.0(3) . . . . ?
C5 C6 C7 C8 4.2(4) . . . . ?
C5 C6 C7 C11 -176.4(3) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C11 C7 C8 C9 178.6(3) . . . . ?
C5 C4 C9 C8 5.7(4) . . . . ?
N1 C4 C9 C8 -176.5(2) . . . . ?
C5 C4 C9 C12 -171.0(2) . . . . ?
N1 C4 C9 C12 6.8(3) . . . . ?
C7 C8 C9 C4 -2.8(4) . . . . ?
C7 C8 C9 C12 173.9(2) . . . . ?
C1 N2 C13 C14 -54.1(3) . . . . ?
C2 N2 C13 C14 130.8(2) . . . . ?
C18 N3 C14 C15 -1.9(4) . . . . ?
Ru1 N3 C14 C15 172.99(18) . . . . ?
C18 N3 C14 C13 175.1(2) . . . . ?
Ru1 N3 C14 C13 -10.1(3) . . . . ?
N2 C13 C14 N3 51.9(3) . . . . ?
N2 C13 C14 C15 -131.1(2) . . . . ?
N3 C14 C15 C16 2.4(4) . . . . ?
C13 C14 C15 C16 -174.4(2) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C14 N3 C18 C17 -0.3(4) . . . . ?
Ru1 N3 C18 C17 -175.7(2) . . . . ?
C14 N3 C18 C19 177.5(2) . . . . ?
Ru1 N3 C18 C19 2.1(3) . . . . ?
C16 C17 C18 N3 1.8(4) . . . . ?
C16 C17 C18 C19 -175.9(3) . . . . ?
C20 N4 C19 C18 -165.3(2) . . . . ?
Ru1 N4 C19 C18 -40.0(2) . . . . ?
N3 C18 C19 N4 27.1(3) . . . . ?
C17 C18 C19 N4 -155.2(2) . . . . ?
C19 N4 C20 C21 -64.4(3) . . . . ?
Ru1 N4 C20 C21 176.29(18) . . . . ?
N4 C20 C21 C22 96.4(3) . . . . ?
N4 C20 C21 C26 -82.5(3) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
C20 C21 C22 C23 -178.7(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C22 C21 C26 C25 -0.8(6) . . . . ?
C20 C21 C26 C25 178.1(4) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
C39 P1 C27 C32 -1.4(2) . . . . ?
C33 P1 C27 C32 105.8(2) . . . . ?
Ru1 P1 C27 C32 -131.9(2) . . . . ?
C39 P1 C27 C28 179.44(19) . . . . ?
C33 P1 C27 C28 -73.3(2) . . . . ?
Ru1 P1 C27 C28 49.0(2) . . . . ?
C32 C27 C28 C29 -1.8(4) . . . . ?
P1 C27 C28 C29 177.4(2) . . . . ?
C27 C28 C29 C30 2.0(4) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C28 C27 C32 C31 0.0(4) . . . . ?
P1 C27 C32 C31 -179.1(2) . . . . ?
C30 C31 C32 C27 1.5(5) . . . . ?
C39 P1 C33 C34 109.7(2) . . . . ?
C27 P1 C33 C34 3.1(3) . . . . ?
Ru1 P1 C33 C34 -124.3(2) . . . . ?
C39 P1 C33 C38 -72.1(2) . . . . ?
C27 P1 C33 C38 -178.7(2) . . . . ?
Ru1 P1 C33 C38 53.9(2) . . . . ?
C38 C33 C34 C35 -0.3(4) . . . . ?
P1 C33 C34 C35 177.9(2) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C36 C37 C38 C33 0.9(5) . . . . ?
C34 C33 C38 C37 -0.8(4) . . . . ?
P1 C33 C38 C37 -179.1(3) . . . . ?
C27 P1 C39 C40 108.2(2) . . . . ?
C33 P1 C39 C40 2.1(3) . . . . ?
Ru1 P1 C39 C40 -120.1(2) . . . . ?
C27 P1 C39 C44 -72.3(2) . . . . ?
C33 P1 C39 C44 -178.4(2) . . . . ?
Ru1 P1 C39 C44 59.4(2) . . . . ?
C44 C39 C40 C41 -1.1(4) . . . . ?
P1 C39 C40 C41 178.4(3) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C40 C41 C42 C43 -0.1(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C39 0.9(4) . . . . ?
C40 C39 C44 C43 0.1(4) . . . . ?
P1 C39 C44 C43 -179.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A F3A 0.84 1.99 2.813(6) 166.0 .
O2 H2A F2B 0.84 2.39 3.086(10) 141.0 .
O2 H2A F3B 0.84 2.58 3.382(11) 161.1 .
O3 H3A F2A 0.84 2.13 2.874(9) 147.7 1_455
O3 H3A F4B 0.84 2.09 2.830(12) 147.1 1_455

_refine_diff_density_max         1.426
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.068

