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

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

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1036656'
_audit_update_record             
;
2016-10-09 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 N6 O3 P Ru, B F4, 2(H2 O)'
_chemical_formula_sum            'C28 H38 B F4 N6 O5 P Ru'
_chemical_formula_weight         757.49

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'
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'
N N 0.0061 0.0033 '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'

_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                   9.2108(7)
_cell_length_b                   10.1314(8)
_cell_length_c                   18.1559(12)
_cell_angle_alpha                105.174(3)
_cell_angle_beta                 98.350(3)
_cell_angle_gamma                92.197(3)
_cell_volume                     1612.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9124
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.46

_exptl_crystal_description       prism
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43759
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         25.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5967
_reflns_number_gt                5648
_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    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury CSD 3.7'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+4.3965P] 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         5967
_refine_ls_number_parameters     428
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 55 4 ' '
_platon_squeeze_details          
;
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8051(3) 0.7098(3) 0.79975(16) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.6672(3) 0.6491(3) 0.80267(17) 0.0199(6) Uani 1 1 d . . . . .
H2 H 0.5799 0.6847 0.7837 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6578(3) 0.5382(3) 0.83293(18) 0.0227(7) Uani 1 1 d . . . . .
H3 H 0.5641 0.4972 0.8345 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7844(4) 0.4868(3) 0.86095(18) 0.0223(6) Uani 1 1 d . . . . .
C5 C 0.9220(3) 0.5440(3) 0.85865(19) 0.0234(7) Uani 1 1 d . . . . .
H5 H 1.0087 0.5079 0.8779 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9310(3) 0.6539(3) 0.82798(17) 0.0188(6) Uani 1 1 d . . . . .
H6 H 1.0252 0.6930 0.8259 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7200(3) 0.9133(3) 0.77092(16) 0.0167(6) Uani 1 1 d . . . . .
C8 C 0.7543(3) 1.0248(3) 0.73453(16) 0.0169(6) Uani 1 1 d . . . . .
C9 C 0.6585(3) 1.1245(3) 0.72818(19) 0.0240(7) Uani 1 1 d . . . . .
H9 H 0.5673 1.1234 0.7467 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6967(4) 1.2254(3) 0.6947(2) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.6308 1.2927 0.6879 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8334(4) 1.2268(3) 0.6712(2) 0.0297(7) Uani 1 1 d . . . . .
H11 H 0.8640 1.2977 0.6501 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9242(4) 1.1247(3) 0.67859(17) 0.0219(6) Uani 1 1 d . . . . .
H12 H 1.0177 1.1262 0.6624 0.026 Uiso 1 1 calc R U . . .
C21 C 1.1812(3) 0.8135(3) 0.63687(16) 0.0193(6) Uani 1 1 d . . . . .
C22 C 1.0548(3) 0.8391(3) 0.59063(16) 0.0204(6) Uani 1 1 d . . . . .
H22 H 1.0598 0.9138 0.5683 0.024 Uiso 1 1 calc R U . . .
C23 C 0.9192(3) 0.7564(3) 0.57616(16) 0.0199(6) Uani 1 1 d . . . . .
H23 H 0.8377 0.7738 0.5424 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9057(3) 0.6503(3) 0.61126(16) 0.0176(6) Uani 1 1 d . . . . .
C25 C 1.0316(3) 0.6280(3) 0.66110(16) 0.0179(6) Uani 1 1 d . . . . .
H25 H 1.0240 0.5583 0.6869 0.021 Uiso 1 1 calc R U . . .
C26 C 1.1660(3) 0.7057(3) 0.67304(17) 0.0193(6) Uani 1 1 d . . . . .
H26 H 1.2481 0.6864 0.7056 0.023 Uiso 1 1 calc R U . . .
C27 C 1.3268(3) 0.8928(3) 0.64630(19) 0.0265(7) Uani 1 1 d . . . . .
H27A H 1.3824 0.8999 0.6977 0.040 Uiso 1 1 calc R U . . .
H27B H 1.3104 0.9850 0.6408 0.040 Uiso 1 1 calc R U . . .
H27C H 1.3827 0.8454 0.6066 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7656(3) 0.5593(3) 0.59927(17) 0.0211(6) Uani 1 1 d . . . . .
H28 H 0.7655 0.5250 0.6462 0.025 Uiso 1 1 calc R U . . .
C29 C 0.7707(4) 0.4349(3) 0.52997(19) 0.0290(7) Uani 1 1 d . . . . .
H29A H 0.6810 0.3739 0.5208 0.043 Uiso 1 1 calc R U . . .
H29B H 0.7777 0.4664 0.4839 0.043 Uiso 1 1 calc R U . . .
H29C H 0.8568 0.3851 0.5411 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6250(4) 0.6306(4) 0.5877(2) 0.0315(8) Uani 1 1 d . . . . .
H30A H 0.5395 0.5652 0.5803 0.047 Uiso 1 1 calc R U . . .
H30B H 0.6226 0.7074 0.6333 0.047 Uiso 1 1 calc R U . . .
H30C H 0.6224 0.6653 0.5420 0.047 Uiso 1 1 calc R U . . .
C31 C 1.2212(3) 1.1395(3) 0.83087(16) 0.0175(6) Uani 1 1 d . . . . .
H31A H 1.2897 1.1329 0.7930 0.021 Uiso 1 1 calc R U . . .
H31B H 1.1448 1.2006 0.8194 0.021 Uiso 1 1 calc R U . . .
C32 C 1.0395(3) 1.0116(3) 0.90596(16) 0.0173(6) Uani 1 1 d . . . . .
H32A H 0.9586 1.0697 0.8965 0.021 Uiso 1 1 calc R U . . .
H32B H 0.9959 0.9267 0.9140 0.021 Uiso 1 1 calc R U . . .
C33 C 1.2941(3) 0.8909(3) 0.86103(16) 0.0160(6) Uani 1 1 d . . . . .
H33A H 1.2626 0.8003 0.8671 0.019 Uiso 1 1 calc R U . . .
H33B H 1.3662 0.8765 0.8247 0.019 Uiso 1 1 calc R U . . .
C34 C 1.2040(3) 1.2147(3) 0.96838(17) 0.0213(6) Uani 1 1 d . . . . .
H34A H 1.2593 1.2674 1.0192 0.026 Uiso 1 1 calc R U . . .
H34B H 1.1224 1.2689 0.9545 0.026 Uiso 1 1 calc R U . . .
C35 C 1.2634(3) 1.0022(3) 0.99280(17) 0.0205(6) Uani 1 1 d . . . . .
H35A H 1.3201 1.0483 1.0444 0.025 Uiso 1 1 calc R U . . .
H35B H 1.2214 0.9121 0.9950 0.025 Uiso 1 1 calc R U . . .
C36 C 1.4202(3) 1.1123(3) 0.92917(17) 0.0191(6) Uani 1 1 d . . . . .
H36A H 1.4836 1.0964 0.8886 0.023 Uiso 1 1 calc R U . . .
H36B H 1.4822 1.1622 0.9787 0.023 Uiso 1 1 calc R U . . .
O1 O 0.6088(2) 0.9165(2) 0.80142(13) 0.0253(5) Uani 1 1 d . . . . .
O1S O 0.7336(4) 0.4578(3) 0.2037(2) 0.0601(9) Uani 1 1 d D . . . .
O2 O 0.6537(3) 0.3276(3) 0.90095(19) 0.0507(8) Uani 1 1 d . . . . .
O2S O 0.6429(6) 0.5146(3) 0.0642(2) 0.0762(12) Uani 1 1 d D . . . .
O3 O 0.8827(3) 0.3120(4) 0.9048(3) 0.0818(14) Uani 1 1 d . . . . .
F1 F 0.7936(5) 0.8523(3) 0.42541(19) 0.0940(12) Uani 1 1 d . . . . .
F2 F 0.6276(5) 0.6733(8) 0.4060(3) 0.181(3) Uani 1 1 d . . . . .
F3 F 0.6744(4) 0.7430(3) 0.30723(14) 0.0647(8) Uani 1 1 d . . . . .
F4 F 0.8458(5) 0.6513(5) 0.3774(3) 0.1281(17) Uani 1 1 d . . . . .
P1 P 1.13308(7) 0.96701(7) 0.82065(4) 0.01221(15) Uani 1 1 d . . . . .
Ru1 Ru 0.99293(2) 0.84701(2) 0.70444(2) 0.01210(8) Uani 1 1 d . . . . .
N1 N 0.8229(2) 0.8210(2) 0.76763(13) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.8839(3) 1.0231(2) 0.70807(13) 0.0162(5) Uani 1 1 d . . . . .
N3 N 0.7733(3) 0.3688(3) 0.89202(19) 0.0336(7) Uani 1 1 d . . . . .
N31 N 1.3033(3) 1.1996(3) 0.91002(14) 0.0184(5) Uani 1 1 d . . . . .
N32 N 1.1419(3) 1.0854(3) 0.97597(14) 0.0195(5) Uani 1 1 d . . . . .
N33 N 1.3642(3) 0.9795(3) 0.93592(14) 0.0177(5) Uani 1 1 d . . . . .
B1 B 0.7304(6) 0.7254(5) 0.3778(3) 0.0466(12) Uani 1 1 d . . . . .
H1A H 0.744(6) 0.534(3) 0.2398(17) 0.070 Uiso 1 1 d D U . . .
H1B H 0.709(6) 0.482(4) 0.1623(14) 0.070 Uiso 1 1 d D U . . .
H2A H 0.640(6) 0.5998(13) 0.072(2) 0.070 Uiso 1 1 d D U . . .
H2B H 0.636(6) 0.483(4) 0.0163(8) 0.070 Uiso 1 1 d D 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
C1 C6 1.399(4) . ?
C1 C2 1.404(4) . ?
C1 N1 1.413(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 N3 1.456(4) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.230(4) . ?
C7 N1 1.353(4) . ?
C7 C8 1.496(4) . ?
C8 N2 1.348(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 N2 1.342(4) . ?
C12 H12 0.9500 . ?
C21 C22 1.407(4) . ?
C21 C26 1.426(4) . ?
C21 C27 1.501(4) . ?
C21 Ru1 2.252(3) . ?
C22 C23 1.428(4) . ?
C22 Ru1 2.204(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 Ru1 2.259(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(4) . ?
C24 C28 1.512(4) . ?
C24 Ru1 2.279(3) . ?
C25 C26 1.398(4) . ?
C25 Ru1 2.213(3) . ?
C25 H25 0.9500 . ?
C26 Ru1 2.220(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.522(4) . ?
C28 C29 1.538(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N31 1.483(4) . ?
C31 P1 1.851(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N32 1.471(4) . ?
C32 P1 1.843(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N33 1.461(4) . ?
C33 P1 1.844(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N32 1.457(4) . ?
C34 N31 1.480(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N33 1.467(4) . ?
C35 N32 1.470(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N33 1.464(4) . ?
C36 N31 1.479(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1S H1A 0.864(10) . ?
O1S H1B 0.852(10) . ?
O2 N3 1.211(4) . ?
O2S H2A 0.841(10) . ?
O2S H2B 0.837(10) . ?
O3 N3 1.203(4) . ?
F1 B1 1.398(6) . ?
F2 B1 1.297(6) . ?
F3 B1 1.369(5) . ?
F4 B1 1.324(6) . ?
P1 Ru1 2.3112(7) . ?
Ru1 N2 2.072(2) . ?
Ru1 N1 2.118(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.0(3) . . ?
C6 C1 N1 118.6(2) . . ?
C2 C1 N1 123.4(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 N3 119.6(3) . . ?
C5 C4 N3 119.4(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
O1 C7 N1 127.8(3) . . ?
O1 C7 C8 119.0(3) . . ?
N1 C7 C8 113.2(2) . . ?
N2 C8 C9 121.6(3) . . ?
N2 C8 C7 116.5(2) . . ?
C9 C8 C7 121.9(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N2 C12 C11 121.6(3) . . ?
N2 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C22 C21 C26 116.9(3) . . ?
C22 C21 C27 121.9(3) . . ?
C26 C21 C27 121.1(3) . . ?
C22 C21 Ru1 69.76(16) . . ?
C26 C21 Ru1 70.17(16) . . ?
C27 C21 Ru1 132.3(2) . . ?
C21 C22 C23 122.2(3) . . ?
C21 C22 Ru1 73.44(16) . . ?
C23 C22 Ru1 73.42(16) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
Ru1 C22 H22 126.1 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 Ru1 72.90(16) . . ?
C22 C23 Ru1 69.29(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
Ru1 C23 H23 130.7 . . ?
C23 C24 C25 117.6(3) . . ?
C23 C24 C28 123.5(3) . . ?
C25 C24 C28 118.9(3) . . ?
C23 C24 Ru1 71.28(16) . . ?
C25 C24 Ru1 68.96(16) . . ?
C28 C24 Ru1 130.79(19) . . ?
C26 C25 C24 122.0(3) . . ?
C26 C25 Ru1 71.88(16) . . ?
C24 C25 Ru1 74.03(16) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
Ru1 C25 H25 127.2 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 Ru1 71.34(16) . . ?
C21 C26 Ru1 72.64(16) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
Ru1 C26 H26 128.7 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 114.4(3) . . ?
C24 C28 C29 107.6(2) . . ?
C30 C28 C29 111.0(3) . . ?
C24 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N31 C31 P1 111.31(19) . . ?
N31 C31 H31A 109.4 . . ?
P1 C31 H31A 109.4 . . ?
N31 C31 H31B 109.4 . . ?
P1 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N32 C32 P1 111.53(19) . . ?
N32 C32 H32A 109.3 . . ?
P1 C32 H32A 109.3 . . ?
N32 C32 H32B 109.3 . . ?
P1 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N33 C33 P1 111.09(19) . . ?
N33 C33 H33A 109.4 . . ?
P1 C33 H33A 109.4 . . ?
N33 C33 H33B 109.4 . . ?
P1 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N32 C34 N31 114.4(2) . . ?
N32 C34 H34A 108.7 . . ?
N31 C34 H34A 108.7 . . ?
N32 C34 H34B 108.7 . . ?
N31 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N33 C35 N32 113.9(2) . . ?
N33 C35 H35A 108.8 . . ?
N32 C35 H35A 108.8 . . ?
N33 C35 H35B 108.8 . . ?
N32 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N33 C36 N31 113.8(2) . . ?
N33 C36 H36A 108.8 . . ?
N31 C36 H36A 108.8 . . ?
N33 C36 H36B 108.8 . . ?
N31 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
H1A O1S H1B 104(2) . . ?
H2A O2S H2B 105(2) . . ?
C32 P1 C33 99.46(13) . . ?
C32 P1 C31 97.90(13) . . ?
C33 P1 C31 98.55(13) . . ?
C32 P1 Ru1 117.30(10) . . ?
C33 P1 Ru1 119.42(9) . . ?
C31 P1 Ru1 119.90(9) . . ?
N2 Ru1 N1 77.80(9) . . ?
N2 Ru1 C22 92.95(10) . . ?
N1 Ru1 C22 147.18(11) . . ?
N2 Ru1 C25 156.08(10) . . ?
N1 Ru1 C25 97.77(10) . . ?
C22 Ru1 C25 78.01(11) . . ?
N2 Ru1 C26 154.92(11) . . ?
N1 Ru1 C26 127.28(10) . . ?
C22 Ru1 C26 66.17(11) . . ?
C25 Ru1 C26 36.78(11) . . ?
N2 Ru1 C21 117.82(11) . . ?
N1 Ru1 C21 164.06(10) . . ?
C22 Ru1 C21 36.80(11) . . ?
C25 Ru1 C21 66.73(11) . . ?
C26 Ru1 C21 37.18(11) . . ?
N2 Ru1 C23 94.01(10) . . ?
N1 Ru1 C23 111.20(10) . . ?
C22 Ru1 C23 37.29(11) . . ?
C25 Ru1 C23 65.37(11) . . ?
C26 Ru1 C23 77.89(11) . . ?
C21 Ru1 C23 66.75(11) . . ?
N2 Ru1 C24 119.09(10) . . ?
N1 Ru1 C24 90.65(10) . . ?
C22 Ru1 C24 66.23(11) . . ?
C25 Ru1 C24 37.02(11) . . ?
C26 Ru1 C24 66.61(11) . . ?
C21 Ru1 C24 79.06(11) . . ?
C23 Ru1 C24 35.82(11) . . ?
N2 Ru1 P1 86.90(7) . . ?
N1 Ru1 P1 87.55(7) . . ?
C22 Ru1 P1 123.74(9) . . ?
C25 Ru1 P1 116.60(8) . . ?
C26 Ru1 P1 93.34(8) . . ?
C21 Ru1 P1 96.07(8) . . ?
C23 Ru1 P1 161.01(8) . . ?
C24 Ru1 P1 152.92(8) . . ?
C7 N1 C1 119.5(2) . . ?
C7 N1 Ru1 115.83(19) . . ?
C1 N1 Ru1 124.40(18) . . ?
C12 N2 C8 119.1(3) . . ?
C12 N2 Ru1 125.0(2) . . ?
C8 N2 Ru1 115.45(19) . . ?
O3 N3 O2 122.3(3) . . ?
O3 N3 C4 118.6(3) . . ?
O2 N3 C4 119.0(3) . . ?
C36 N31 C34 108.0(2) . . ?
C36 N31 C31 111.1(2) . . ?
C34 N31 C31 111.1(2) . . ?
C34 N32 C35 108.6(2) . . ?
C34 N32 C32 111.5(2) . . ?
C35 N32 C32 111.3(2) . . ?
C33 N33 C36 111.5(2) . . ?
C33 N33 C35 111.9(2) . . ?
C36 N33 C35 109.1(2) . . ?
F2 B1 F4 110.4(5) . . ?
F2 B1 F3 109.9(5) . . ?
F4 B1 F3 114.4(5) . . ?
F2 B1 F1 112.9(5) . . ?
F4 B1 F1 100.9(5) . . ?
F3 B1 F1 108.0(4) . . ?

_refine_diff_density_max         1.221
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.081

_shelxl_version_number           2014-3

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1444481'
_audit_update_record             
;
2015-12-28 deposited with the CCDC.
2016-11-03 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            'C27 H34 B F4 N6 O P Ru'
_chemical_formula_weight         677.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   39.549(2)
_cell_length_b                   12.8897(4)
_cell_length_c                   12.5616(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.442(3)
_cell_angle_gamma                90
_cell_volume                     6403.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4773
_cell_measurement_theta_min      3.1690
_cell_measurement_theta_max      31.1960

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_T_min  0.51057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            25101
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5639
_reflns_number_gt                4828
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0530P)²+19.8717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5639
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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 0.62523(2) 0.24745(2) 0.45565(2) 0.03587(12) Uani 1 1 d . . . . .
P1 P 0.66972(2) 0.13469(7) 0.48970(7) 0.0360(2) Uani 1 1 d . . . . .
F1 F 0.69344(14) 0.4115(4) 0.8949(3) 0.1314(16) Uani 1 1 d . . . . .
F2 F 0.67383(13) 0.2587(3) 0.8336(4) 0.139(2) Uani 1 1 d . . . . .
F3 F 0.69814(12) 0.3737(3) 0.7280(3) 0.1185(15) Uani 1 1 d . . . . .
F4 F 0.72738(14) 0.2912(5) 0.8575(7) 0.203(3) Uani 1 1 d . . . . .
B1 B 0.69836(18) 0.3307(5) 0.8256(5) 0.0719(16) Uani 1 1 d . . . . .
O1 O 0.60458(7) 0.1151(2) 0.1595(2) 0.0544(7) Uani 1 1 d . . . . .
N1 N 0.65294(8) 0.2845(3) 0.3209(2) 0.0407(7) Uani 1 1 d . . . . .
N2 N 0.60574(8) 0.1447(2) 0.3409(2) 0.0403(7) Uani 1 1 d . . . . .
N3 N 0.52642(9) 0.0003(3) 0.3158(3) 0.0532(9) Uani 1 1 d . . . . .
N4 N 0.71456(10) -0.0087(3) 0.4142(3) 0.0569(9) Uani 1 1 d . . . . .
N5 N 0.69929(9) -0.0242(3) 0.6015(3) 0.0505(8) Uani 1 1 d . . . . .
N6 N 0.73697(9) 0.1160(3) 0.5447(3) 0.0525(9) Uani 1 1 d . . . . .
C1 C 0.67865(12) 0.3518(3) 0.3178(3) 0.0505(10) Uani 1 1 d . . . . .
H1 H 0.6858 0.3848 0.3817 0.061 Uiso 1 1 calc R U . . .
C2 C 0.69504(14) 0.3744(4) 0.2236(4) 0.0653(13) Uani 1 1 d . . . . .
H2 H 0.7136 0.4214 0.2231 0.078 Uiso 1 1 calc R U . . .
C3 C 0.68437(15) 0.3288(4) 0.1318(4) 0.0717(15) Uani 1 1 d . . . . .
H3 H 0.6952 0.3439 0.0664 0.086 Uiso 1 1 calc R U . . .
C4 C 0.65762(14) 0.2601(3) 0.1349(4) 0.0545(12) Uani 1 1 d . . . . .
H4 H 0.6497 0.2277 0.0715 0.065 Uiso 1 1 calc R U . . .
C5 C 0.64268(11) 0.2393(3) 0.2301(3) 0.0406(9) Uani 1 1 d . . . . .
C6 C 0.61532(10) 0.1603(3) 0.2396(3) 0.0409(9) Uani 1 1 d . . . . .
C7 C 0.57992(9) 0.0724(3) 0.3606(3) 0.0405(8) Uani 1 1 d . . . . .
C8 C 0.58165(11) 0.0042(4) 0.4451(3) 0.0520(10) Uani 1 1 d . . . . .
H8 H 0.6006 0.0066 0.4918 0.062 Uiso 1 1 calc R U . . .
C9 C 0.55675(12) -0.0665(4) 0.4629(4) 0.0614(12) Uani 1 1 d . . . . .
H9 H 0.5586 -0.1149 0.5197 0.074 Uiso 1 1 calc R U . . .
C10 C 0.52873(11) -0.0662(4) 0.3967(4) 0.0605(12) Uani 1 1 d . . . . .
H10 H 0.5109 -0.1139 0.4090 0.073 Uiso 1 1 calc R U . . .
C11 C 0.55105(10) 0.0678(3) 0.2970(3) 0.0476(10) Uani 1 1 d . . . . .
H11 H 0.5489 0.1142 0.2386 0.057 Uiso 1 1 calc R U . . .
C12 C 0.59680(18) 0.1637(5) 0.7018(4) 0.090(2) Uani 1 1 d . . . . .
H12A H 0.5807 0.1878 0.7555 0.135 Uiso 1 1 calc R U . . .
H12B H 0.6188 0.1504 0.7357 0.135 Uiso 1 1 calc R U . . .
H12C H 0.5883 0.0997 0.6692 0.135 Uiso 1 1 calc R U . . .
C13 C 0.60071(14) 0.2458(3) 0.6173(4) 0.0558(12) Uani 1 1 d . . . . .
C14 C 0.57630(12) 0.2594(3) 0.5385(4) 0.0530(11) Uani 1 1 d . . . . .
H14 H 0.5581 0.2114 0.5334 0.064 Uiso 1 1 calc R U . . .
C15 C 0.57774(11) 0.3436(3) 0.4650(4) 0.0531(10) Uani 1 1 d . . . . .
H15 H 0.5601 0.3527 0.4140 0.064 Uiso 1 1 calc R U . . .
C16 C 0.60471(12) 0.4121(3) 0.4677(4) 0.0539(11) Uani 1 1 d . . . . .
C17 C 0.63086(13) 0.3935(3) 0.5436(4) 0.0600(12) Uani 1 1 d . . . . .
H17 H 0.6502 0.4371 0.5443 0.072 Uiso 1 1 calc R U . . .
C18 C 0.62879(13) 0.3131(4) 0.6166(3) 0.0601(12) Uani 1 1 d . . . . .
H18 H 0.6466 0.3032 0.6668 0.072 Uiso 1 1 calc R U . . .
C19 C 0.60710(17) 0.5035(4) 0.3936(5) 0.0816(17) Uani 1 1 d . . . . .
H19 H 0.6315 0.5168 0.3789 0.098 Uiso 1 1 calc R U . . .
C20 C 0.5930(2) 0.5969(5) 0.4519(6) 0.121(3) Uani 1 1 d . . . . .
H20A H 0.5683 0.5905 0.4568 0.181 Uiso 1 1 calc R U . . .
H20B H 0.5986 0.6603 0.4128 0.181 Uiso 1 1 calc R U . . .
H20C H 0.6028 0.6003 0.5236 0.181 Uiso 1 1 calc R U . . .
C21 C 0.5891(2) 0.4881(6) 0.2889(5) 0.122(3) Uani 1 1 d . . . . .
H21A H 0.5960 0.4219 0.2576 0.184 Uiso 1 1 calc R U . . .
H21B H 0.5948 0.5449 0.2405 0.184 Uiso 1 1 calc R U . . .
H21C H 0.5646 0.4874 0.3005 0.184 Uiso 1 1 calc R U . . .
C22 C 0.68488(12) 0.0516(4) 0.3808(3) 0.0553(11) Uani 1 1 d . . . . .
H22A H 0.6666 0.0038 0.3584 0.066 Uiso 1 1 calc R U . . .
H22B H 0.6908 0.0954 0.3190 0.066 Uiso 1 1 calc R U . . .
C23 C 0.66801(10) 0.0362(3) 0.5958(3) 0.0483(10) Uani 1 1 d . . . . .
H23A H 0.6642 0.0708 0.6650 0.058 Uiso 1 1 calc R U . . .
H23B H 0.6487 -0.0111 0.5820 0.058 Uiso 1 1 calc R U . . .
C24 C 0.71020(10) 0.1940(3) 0.5291(3) 0.0482(10) Uani 1 1 d . . . . .
H24A H 0.7173 0.2437 0.4734 0.058 Uiso 1 1 calc R U . . .
H24B H 0.7071 0.2333 0.5960 0.058 Uiso 1 1 calc R U . . .
C25 C 0.72802(11) 0.0427(4) 0.6289(3) 0.0539(11) Uani 1 1 d . . . . .
H25A H 0.7226 0.0821 0.6942 0.065 Uiso 1 1 calc R U . . .
H25B H 0.7479 -0.0015 0.6450 0.065 Uiso 1 1 calc R U . . .
C26 C 0.70675(13) -0.0774(3) 0.5011(4) 0.0572(11) Uani 1 1 d . . . . .
H26A H 0.7261 -0.1247 0.5128 0.069 Uiso 1 1 calc R U . . .
H26B H 0.6870 -0.1204 0.4806 0.069 Uiso 1 1 calc R U . . .
C27 C 0.74282(12) 0.0581(4) 0.4465(4) 0.0602(12) Uani 1 1 d . . . . .
H27A H 0.7632 0.0145 0.4561 0.072 Uiso 1 1 calc R U . . .
H27B H 0.7474 0.1079 0.3884 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.079(3) . ?
Ru1 N2 2.099(3) . ?
Ru1 C17 2.193(4) . ?
Ru1 C18 2.195(4) . ?
Ru1 C14 2.210(4) . ?
Ru1 C15 2.254(4) . ?
Ru1 C13 2.257(4) . ?
Ru1 C16 2.278(4) . ?
Ru1 P1 2.3194(10) . ?
P1 C24 1.839(4) . ?
P1 C22 1.841(4) . ?
P1 C23 1.842(4) . ?
F1 B1 1.373(8) . ?
F2 B1 1.347(7) . ?
F3 B1 1.345(7) . ?
F4 B1 1.315(8) . ?
O1 C6 1.235(5) . ?
N1 C1 1.337(5) . ?
N1 C5 1.342(5) . ?
N2 C6 1.346(5) . ?
N2 C7 1.406(5) . ?
N3 C11 1.328(5) . ?
N3 C10 1.333(6) . ?
N4 C26 1.441(6) . ?
N4 C27 1.465(6) . ?
N4 C22 1.466(6) . ?
N5 C23 1.462(5) . ?
N5 C25 1.465(5) . ?
N5 C26 1.468(6) . ?
N6 C27 1.462(6) . ?
N6 C25 1.464(6) . ?
N6 C24 1.472(6) . ?
C1 C2 1.385(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(6) . ?
C7 C8 1.380(6) . ?
C7 C11 1.389(5) . ?
C8 C9 1.362(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.507(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.389(7) . ?
C13 C18 1.409(7) . ?
C14 C15 1.426(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.421(7) . ?
C16 C19 1.506(7) . ?
C17 C18 1.386(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C21 1.504(10) . ?
C19 C20 1.518(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 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
N1 Ru1 N2 77.24(13) . . ?
N1 Ru1 C17 99.24(16) . . ?
N2 Ru1 C17 157.29(16) . . ?
N1 Ru1 C18 129.09(17) . . ?
N2 Ru1 C18 153.64(17) . . ?
C17 Ru1 C18 36.84(18) . . ?
N1 Ru1 C14 146.76(16) . . ?
N2 Ru1 C14 92.82(15) . . ?
C17 Ru1 C14 77.81(18) . . ?
C18 Ru1 C14 65.77(19) . . ?
N1 Ru1 C15 111.14(15) . . ?
N2 Ru1 C15 94.65(15) . . ?
C17 Ru1 C15 65.37(18) . . ?
C18 Ru1 C15 77.73(17) . . ?
C14 Ru1 C15 37.25(16) . . ?
N1 Ru1 C13 165.32(15) . . ?
N2 Ru1 C13 116.98(16) . . ?
C17 Ru1 C13 66.28(17) . . ?
C18 Ru1 C13 36.87(19) . . ?
C14 Ru1 C13 36.20(19) . . ?
C15 Ru1 C13 66.07(17) . . ?
N1 Ru1 C16 91.74(14) . . ?
N2 Ru1 C16 120.29(15) . . ?
C17 Ru1 C16 37.01(17) . . ?
C18 Ru1 C16 66.41(17) . . ?
C14 Ru1 C16 65.78(16) . . ?
C15 Ru1 C16 35.58(16) . . ?
C13 Ru1 C16 78.06(15) . . ?
N1 Ru1 P1 83.71(10) . . ?
N2 Ru1 P1 90.31(9) . . ?
C17 Ru1 P1 111.77(14) . . ?
C18 Ru1 P1 91.63(13) . . ?
C14 Ru1 P1 128.51(12) . . ?
C15 Ru1 P1 165.05(12) . . ?
C13 Ru1 P1 99.12(13) . . ?
C16 Ru1 P1 147.33(13) . . ?
C24 P1 C22 98.9(2) . . ?
C24 P1 C23 97.40(19) . . ?
C22 P1 C23 98.6(2) . . ?
C24 P1 Ru1 116.53(14) . . ?
C22 P1 Ru1 118.58(14) . . ?
C23 P1 Ru1 122.24(14) . . ?
F4 B1 F3 115.9(7) . . ?
F4 B1 F2 109.7(6) . . ?
F3 B1 F2 110.7(5) . . ?
F4 B1 F1 103.2(6) . . ?
F3 B1 F1 105.4(5) . . ?
F2 B1 F1 111.7(6) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Ru1 125.4(3) . . ?
C5 N1 Ru1 115.7(3) . . ?
C6 N2 C7 118.4(3) . . ?
C6 N2 Ru1 116.8(3) . . ?
C7 N2 Ru1 124.1(2) . . ?
C11 N3 C10 120.7(4) . . ?
C26 N4 C27 108.6(4) . . ?
C26 N4 C22 111.5(4) . . ?
C27 N4 C22 112.0(4) . . ?
C23 N5 C25 110.7(3) . . ?
C23 N5 C26 112.5(3) . . ?
C25 N5 C26 108.5(4) . . ?
C27 N6 C25 108.7(4) . . ?
C27 N6 C24 110.8(3) . . ?
C25 N6 C24 111.1(3) . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 121.6(4) . . ?
O1 C6 N2 127.1(4) . . ?
O1 C6 C5 120.1(4) . . ?
N2 C6 C5 112.8(3) . . ?
C8 C7 C11 116.7(4) . . ?
C8 C7 N2 121.7(3) . . ?
C11 C7 N2 121.5(4) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N3 C10 C9 120.8(4) . . ?
N3 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N3 C11 C7 121.8(4) . . ?
N3 C11 H11 119.1 . . ?
C7 C11 H11 119.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.4(4) . . ?
C14 C13 C12 121.1(5) . . ?
C18 C13 C12 121.5(5) . . ?
C14 C13 Ru1 70.0(3) . . ?
C18 C13 Ru1 69.2(2) . . ?
C12 C13 Ru1 133.4(3) . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 Ru1 73.8(3) . . ?
C15 C14 Ru1 73.1(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
Ru1 C14 H14 125.9 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 Ru1 73.1(3) . . ?
C14 C15 Ru1 69.7(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
Ru1 C15 H15 129.7 . . ?
C15 C16 C17 117.7(4) . . ?
C15 C16 C19 122.4(5) . . ?
C17 C16 C19 119.9(5) . . ?
C15 C16 Ru1 71.3(2) . . ?
C17 C16 Ru1 68.2(2) . . ?
C19 C16 Ru1 131.6(3) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 Ru1 71.7(2) . . ?
C16 C17 Ru1 74.7(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
Ru1 C17 H17 126.3 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 Ru1 71.5(2) . . ?
C13 C18 Ru1 74.0(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
Ru1 C18 H18 127.1 . . ?
C21 C19 C16 113.9(5) . . ?
C21 C19 C20 110.7(6) . . ?
C16 C19 C20 107.3(5) . . ?
C21 C19 H19 108.3 . . ?
C16 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 P1 111.1(3) . . ?
N4 C22 H22A 109.4 . . ?
P1 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
P1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N5 C23 P1 111.5(3) . . ?
N5 C23 H23A 109.3 . . ?
P1 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
P1 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N6 C24 P1 112.1(3) . . ?
N6 C24 H24A 109.2 . . ?
P1 C24 H24A 109.2 . . ?
N6 C24 H24B 109.2 . . ?
P1 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N6 C25 N5 113.7(3) . . ?
N6 C25 H25A 108.8 . . ?
N5 C25 H25A 108.8 . . ?
N6 C25 H25B 108.8 . . ?
N5 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N4 C26 N5 114.2(3) . . ?
N4 C26 H26A 108.7 . . ?
N5 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
N5 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N6 C27 N4 114.1(4) . . ?
N6 C27 H27A 108.7 . . ?
N4 C27 H27A 108.7 . . ?
N6 C27 H27B 108.7 . . ?
N4 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?

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
C5 N1 C1 C2 -0.8(7) . . . . ?
Ru1 N1 C1 C2 -177.9(4) . . . . ?
N1 C1 C2 C3 1.3(8) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
Ru1 N1 C5 C4 177.1(3) . . . . ?
C1 N1 C5 C6 176.4(4) . . . . ?
Ru1 N1 C5 C6 -6.2(4) . . . . ?
C3 C4 C5 N1 0.8(7) . . . . ?
C3 C4 C5 C6 -175.6(4) . . . . ?
C7 N2 C6 O1 -2.5(6) . . . . ?
Ru1 N2 C6 O1 -173.1(3) . . . . ?
C7 N2 C6 C5 179.6(3) . . . . ?
Ru1 N2 C6 C5 9.0(4) . . . . ?
N1 C5 C6 O1 -179.9(4) . . . . ?
C4 C5 C6 O1 -3.2(6) . . . . ?
N1 C5 C6 N2 -1.8(5) . . . . ?
C4 C5 C6 N2 174.9(4) . . . . ?
C6 N2 C7 C8 138.4(4) . . . . ?
Ru1 N2 C7 C8 -51.7(5) . . . . ?
C6 N2 C7 C11 -42.9(5) . . . . ?
Ru1 N2 C7 C11 126.9(3) . . . . ?
C11 C7 C8 C9 2.1(7) . . . . ?
N2 C7 C8 C9 -179.2(4) . . . . ?
C7 C8 C9 C10 -2.5(8) . . . . ?
C11 N3 C10 C9 0.0(7) . . . . ?
C8 C9 C10 N3 1.4(8) . . . . ?
C10 N3 C11 C7 -0.3(7) . . . . ?
C8 C7 C11 N3 -0.7(6) . . . . ?
N2 C7 C11 N3 -179.4(4) . . . . ?
C18 C13 C14 C15 -5.5(6) . . . . ?
C12 C13 C14 C15 173.1(4) . . . . ?
Ru1 C13 C14 C15 -57.5(4) . . . . ?
C18 C13 C14 Ru1 52.0(4) . . . . ?
C12 C13 C14 Ru1 -129.4(4) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
Ru1 C14 C15 C16 -55.0(4) . . . . ?
C13 C14 C15 Ru1 57.8(4) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
Ru1 C15 C16 C17 -51.7(4) . . . . ?
C14 C15 C16 C19 -178.7(4) . . . . ?
Ru1 C15 C16 C19 128.0(4) . . . . ?
C14 C15 C16 Ru1 53.4(4) . . . . ?
C15 C16 C17 C18 -3.5(6) . . . . ?
C19 C16 C17 C18 176.8(4) . . . . ?
Ru1 C16 C17 C18 -56.6(4) . . . . ?
C15 C16 C17 Ru1 53.1(4) . . . . ?
C19 C16 C17 Ru1 -126.5(4) . . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
Ru1 C17 C18 C13 -57.3(4) . . . . ?
C16 C17 C18 Ru1 58.1(4) . . . . ?
C14 C13 C18 C17 3.7(6) . . . . ?
C12 C13 C18 C17 -174.9(4) . . . . ?
Ru1 C13 C18 C17 56.1(4) . . . . ?
C14 C13 C18 Ru1 -52.4(4) . . . . ?
C12 C13 C18 Ru1 129.0(4) . . . . ?
C15 C16 C19 C21 -27.7(7) . . . . ?
C17 C16 C19 C21 151.9(5) . . . . ?
Ru1 C16 C19 C21 65.4(7) . . . . ?
C15 C16 C19 C20 95.1(7) . . . . ?
C17 C16 C19 C20 -85.3(7) . . . . ?
Ru1 C16 C19 C20 -171.7(5) . . . . ?
C26 N4 C22 P1 61.8(4) . . . . ?
C27 N4 C22 P1 -60.1(4) . . . . ?
C24 P1 C22 N4 48.9(4) . . . . ?
C23 P1 C22 N4 -50.0(4) . . . . ?
Ru1 P1 C22 N4 175.8(3) . . . . ?
C25 N5 C23 P1 62.9(4) . . . . ?
C26 N5 C23 P1 -58.6(4) . . . . ?
C24 P1 C23 N5 -51.6(3) . . . . ?
C22 P1 C23 N5 48.6(3) . . . . ?
Ru1 P1 C23 N5 -179.5(2) . . . . ?
C27 N6 C24 P1 60.3(4) . . . . ?
C25 N6 C24 P1 -60.6(4) . . . . ?
C22 P1 C24 N6 -49.6(3) . . . . ?
C23 P1 C24 N6 50.4(3) . . . . ?
Ru1 P1 C24 N6 -177.8(2) . . . . ?
C27 N6 C25 N5 -54.8(5) . . . . ?
C24 N6 C25 N5 67.3(5) . . . . ?
C23 N5 C25 N6 -68.7(5) . . . . ?
C26 N5 C25 N6 55.1(5) . . . . ?
C27 N4 C26 N5 55.9(5) . . . . ?
C22 N4 C26 N5 -68.0(5) . . . . ?
C23 N5 C26 N4 66.7(5) . . . . ?
C25 N5 C26 N4 -56.1(5) . . . . ?
C25 N6 C27 N4 54.8(5) . . . . ?
C24 N6 C27 N4 -67.5(5) . . . . ?
C26 N4 C27 N6 -55.4(5) . . . . ?
C22 N4 C27 N6 68.2(5) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.077


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 453 69 ' '
2 0.500 0.500 -0.013 453 69 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1449639'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-11-03 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            'C25 H30 F6 N6 O4 P2 Ru'
_chemical_formula_weight         755.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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                   10.219(5)
_cell_length_b                   10.410(5)
_cell_length_c                   15.762(5)
_cell_angle_alpha                76.497(5)
_cell_angle_beta                 79.789(5)
_cell_angle_gamma                63.638(5)
_cell_volume                     1455.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6673
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68017
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7243
_reflns_number_gt                6673
_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       'APEX2 (Bruker, 2014.3)'
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_reduction        'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0684P)²+1.9430P] 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         7243
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.77307(2) 0.66452(2) 0.71343(2) 0.02829(8) Uani 1 1 d . . . . .
P1 P 0.82108(7) 0.42832(7) 0.78633(4) 0.02791(14) Uani 1 1 d . . . . .
P2 P 0.41140(13) 0.21363(11) 0.68865(9) 0.0657(3) Uani 1 1 d . . . . .
O1 O 0.2190(4) 0.6319(3) 0.47346(18) 0.0660(8) Uani 1 1 d . . . . .
O3 O 0.3558(2) 0.7938(3) 0.84760(15) 0.0458(5) Uani 1 1 d . . . . .
C8 C 0.5904(3) 0.7626(3) 0.87269(17) 0.0309(5) Uani 1 1 d . . . . .
N3 N 0.1964(3) 0.7460(3) 0.49483(17) 0.0448(6) Uani 1 1 d . . . . .
C20 C 0.9604(7) 0.7198(10) 0.6689(3) 0.097(2) Uani 1 1 d . . . . .
H20 H 1.0235 0.7216 0.7040 0.117 Uiso 1 1 calc R U . . .
C7 C 0.4849(3) 0.7607(3) 0.81862(18) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.8908(7) 0.5914(6) 0.5903(3) 0.0754(16) Uani 1 1 d . . . . .
N1 N 0.7294(2) 0.7247(2) 0.83653(15) 0.0297(4) Uani 1 1 d . . . . .
N2 N 0.5483(2) 0.7187(2) 0.74183(14) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.2854(3) 0.7411(3) 0.55987(17) 0.0350(6) Uani 1 1 d . . . . .
C3 C 0.4907(3) 0.6060(3) 0.64364(19) 0.0390(6) Uani 1 1 d . . . . .
H3 H 0.5728 0.5205 0.6593 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7882(4) 0.7761(4) 0.9609(2) 0.0438(7) Uani 1 1 d . . . . .
H11 H 0.8572 0.7820 0.9893 0.053 Uiso 1 1 calc R U . . .
N4 N 0.9761(3) 0.1959(3) 0.90916(17) 0.0424(6) Uani 1 1 d . . . . .
O2 O 0.1033(4) 0.8630(4) 0.4649(2) 0.0802(10) Uani 1 1 d . . . . .
C2 C 0.4041(4) 0.6117(3) 0.5835(2) 0.0405(6) Uani 1 1 d . . . . .
H2 H 0.4254 0.5303 0.5595 0.049 Uiso 1 1 calc R U . . .
N5 N 0.7252(3) 0.2331(3) 0.8940(2) 0.0518(7) Uani 1 1 d . . . . .
C22 C 0.7419(6) 0.8374(7) 0.5939(4) 0.091(2) Uani 1 1 d . . . . .
C15 C 0.9557(3) 0.3445(4) 0.8694(2) 0.0416(6) Uani 1 1 d . . . . .
H15A H 1.0490 0.3433 0.8423 0.050 Uiso 1 1 calc R U . . .
H15B H 0.9229 0.4035 0.9149 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4566(3) 0.7262(3) 0.68086(17) 0.0302(5) Uani 1 1 d . . . . .
N6 N 0.9223(4) 0.1373(3) 0.78119(19) 0.0560(8) Uani 1 1 d . . . . .
C9 C 0.5466(4) 0.8042(4) 0.9538(2) 0.0423(7) Uani 1 1 d . . . . .
H9 H 0.4508 0.8271 0.9781 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0277(4) 0.1004(4) 0.8436(2) 0.0533(9) Uani 1 1 d . . . . .
H17A H 1.1166 0.1043 0.8118 0.064 Uiso 1 1 calc R U . . .
H17B H 1.0523 0.0009 0.8736 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8267(3) 0.7321(3) 0.8809(2) 0.0383(6) Uani 1 1 d . . . . .
H12 H 0.9228 0.7065 0.8566 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8973(5) 0.2783(3) 0.7236(2) 0.0494(8) Uani 1 1 d . . . . .
H13A H 0.8301 0.2973 0.6811 0.059 Uiso 1 1 calc R U . . .
H13B H 0.9893 0.2738 0.6919 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7868(5) 0.1385(4) 0.8285(3) 0.0628(11) Uani 1 1 d . . . . .
H18A H 0.8040 0.0399 0.8573 0.075 Uiso 1 1 calc R U . . .
H18B H 0.7149 0.1692 0.7867 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8383(4) 0.1933(4) 0.9534(2) 0.0478(7) Uani 1 1 d . . . . .
H16A H 0.8000 0.2599 0.9948 0.057 Uiso 1 1 calc R U . . .
H16B H 0.8585 0.0963 0.9863 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2488(3) 0.8634(3) 0.5948(2) 0.0422(7) Uani 1 1 d . . . . .
H6 H 0.1687 0.9496 0.5772 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3342(3) 0.8548(3) 0.6568(2) 0.0392(6) Uani 1 1 d . . . . .
H5 H 0.3098 0.9352 0.6826 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6719(3) 0.3874(4) 0.8526(2) 0.0454(7) Uani 1 1 d . . . . .
H14A H 0.6302 0.4477 0.8976 0.054 Uiso 1 1 calc R U . . .
H14B H 0.5953 0.4109 0.8156 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9881(5) 0.5914(6) 0.6388(4) 0.083(2) Uani 1 1 d . . . . .
C10 C 0.6479(4) 0.8112(4) 0.9987(2) 0.0475(7) Uani 1 1 d . . . . .
H10 H 0.6210 0.8392 1.0533 0.057 Uiso 1 1 calc R U . . .
F5 F 0.5050(8) 0.0673(5) 0.7411(4) 0.181(3) Uani 1 1 d . . . . .
F3 F 0.3217(6) 0.3551(5) 0.6277(6) 0.210(4) Uani 1 1 d . . . . .
F2 F 0.2722(6) 0.1899(7) 0.7109(8) 0.305(7) Uani 1 1 d . . . . .
F4 F 0.5494(5) 0.2386(6) 0.6545(4) 0.157(2) Uani 1 1 d . . . . .
F1 F 0.4442(8) 0.1245(7) 0.6141(5) 0.196(3) Uani 1 1 d . . . . .
C24 C 0.8306(9) 0.8473(6) 0.6428(4) 0.096(2) Uani 1 1 d . . . . .
H24 H 0.8085 0.9350 0.6596 0.115 Uiso 1 1 calc R U . . .
C23 C 0.7707(7) 0.7122(10) 0.5696(3) 0.085(2) Uani 1 1 d . . . . .
F6 F 0.3857(14) 0.2951(10) 0.7570(6) 0.335(7) Uani 1 1 d . . . . .
O4 O 1.1538(3) 0.6926(4) 0.8417(3) 0.0793(10) Uani 1 1 d . . . . .
H4 H 1.2010 0.7378 0.8442 0.119 Uiso 1 1 calc R U . . .
C25 C 1.2332(6) 0.5480(6) 0.8699(5) 0.097(2) Uani 1 1 d . . . . .
H25A H 1.1999 0.4925 0.8456 0.145 Uiso 1 1 calc R U . . .
H25B H 1.2210 0.5269 0.9326 0.145 Uiso 1 1 calc R U . . .
H25C H 1.3350 0.5228 0.8512 0.145 Uiso 1 1 calc R U . . .
H19 H 1.069(7) 0.523(6) 0.654(4) 0.091(18) Uiso 1 1 d . . . . .
H22 H 0.664(8) 0.900(7) 0.570(4) 0.11(2) Uiso 1 1 d . . . . .
H21 H 0.894(8) 0.516(8) 0.571(4) 0.12(2) Uiso 1 1 d . . . . .
H23 H 0.714(7) 0.699(6) 0.541(4) 0.092(18) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.090(2) . ?
Ru1 N2 2.097(2) . ?
Ru1 C20 2.191(4) . ?
Ru1 C19 2.193(4) . ?
Ru1 C21 2.200(4) . ?
Ru1 C23 2.207(4) . ?
Ru1 C24 2.231(4) . ?
Ru1 C22 2.239(4) . ?
Ru1 P1 2.3272(12) . ?
P1 C13 1.841(3) . ?
P1 C14 1.844(3) . ?
P1 C15 1.846(3) . ?
P2 F6 1.441(6) . ?
P2 F2 1.518(5) . ?
P2 F5 1.523(4) . ?
P2 F4 1.528(4) . ?
P2 F3 1.545(5) . ?
P2 F1 1.564(5) . ?
O1 N3 1.222(4) . ?
O3 C7 1.235(3) . ?
C8 N1 1.348(3) . ?
C8 C9 1.381(4) . ?
C8 C7 1.497(4) . ?
N3 O2 1.213(4) . ?
N3 C1 1.465(3) . ?
C20 C19 1.416(9) . ?
C20 C24 1.437(10) . ?
C7 N2 1.339(3) . ?
C21 C23 1.332(9) . ?
C21 C19 1.357(9) . ?
N1 C12 1.350(3) . ?
N2 C4 1.424(3) . ?
C1 C6 1.376(4) . ?
C1 C2 1.378(4) . ?
C3 C2 1.382(4) . ?
C3 C4 1.384(4) . ?
C11 C10 1.370(5) . ?
C11 C12 1.374(5) . ?
N4 C15 1.461(4) . ?
N4 C16 1.466(5) . ?
N4 C17 1.469(5) . ?
N5 C18 1.458(6) . ?
N5 C16 1.469(4) . ?
N5 C14 1.471(4) . ?
C22 C23 1.336(10) . ?
C22 C24 1.340(10) . ?
C4 C5 1.394(4) . ?
N6 C18 1.448(6) . ?
N6 C17 1.451(5) . ?
N6 C13 1.473(4) . ?
C9 C10 1.388(4) . ?
C6 C5 1.385(4) . ?
O4 C25 1.361(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 76.91(8) . . ?
N1 Ru1 C20 97.10(16) . . ?
N2 Ru1 C20 152.8(3) . . ?
N1 Ru1 C19 125.3(2) . . ?
N2 Ru1 C19 157.8(2) . . ?
C20 Ru1 C19 37.7(3) . . ?
N1 Ru1 C21 161.2(2) . . ?
N2 Ru1 C21 121.8(2) . . ?
C20 Ru1 C21 66.2(2) . . ?
C19 Ru1 C21 36.0(2) . . ?
N1 Ru1 C23 153.2(2) . . ?
N2 Ru1 C23 96.43(16) . . ?
C20 Ru1 C23 76.91(18) . . ?
C19 Ru1 C23 64.0(2) . . ?
C21 Ru1 C23 35.2(2) . . ?
N1 Ru1 C24 95.59(16) . . ?
N2 Ru1 C24 115.5(2) . . ?
C20 Ru1 C24 37.9(3) . . ?
C19 Ru1 C24 66.8(2) . . ?
C21 Ru1 C24 76.66(17) . . ?
C23 Ru1 C24 63.5(3) . . ?
N1 Ru1 C22 118.8(2) . . ?
N2 Ru1 C22 94.02(16) . . ?
C20 Ru1 C22 65.3(2) . . ?
C19 Ru1 C22 76.05(17) . . ?
C21 Ru1 C22 63.5(2) . . ?
C23 Ru1 C22 35.0(3) . . ?
C24 Ru1 C22 34.9(3) . . ?
N1 Ru1 P1 87.35(7) . . ?
N2 Ru1 P1 88.87(7) . . ?
C20 Ru1 P1 117.6(2) . . ?
C19 Ru1 P1 91.69(13) . . ?
C21 Ru1 P1 92.92(14) . . ?
C23 Ru1 P1 118.7(2) . . ?
C24 Ru1 P1 155.5(2) . . ?
C22 Ru1 P1 153.7(2) . . ?
C13 P1 C14 98.78(18) . . ?
C13 P1 C15 97.64(16) . . ?
C14 P1 C15 97.89(15) . . ?
C13 P1 Ru1 119.59(11) . . ?
C14 P1 Ru1 119.88(11) . . ?
C15 P1 Ru1 118.38(11) . . ?
F6 P2 F2 96.5(7) . . ?
F6 P2 F5 94.9(5) . . ?
F2 P2 F5 93.9(4) . . ?
F6 P2 F4 89.4(6) . . ?
F2 P2 F4 173.0(5) . . ?
F5 P2 F4 89.4(3) . . ?
F6 P2 F3 90.3(5) . . ?
F2 P2 F3 86.7(4) . . ?
F5 P2 F3 174.6(4) . . ?
F4 P2 F3 89.4(3) . . ?
F6 P2 F1 178.3(6) . . ?
F2 P2 F1 85.2(5) . . ?
F5 P2 F1 84.5(4) . . ?
F4 P2 F1 89.0(4) . . ?
F3 P2 F1 90.2(4) . . ?
N1 C8 C9 122.2(3) . . ?
N1 C8 C7 116.0(2) . . ?
C9 C8 C7 121.8(3) . . ?
O2 N3 O1 123.0(3) . . ?
O2 N3 C1 118.6(3) . . ?
O1 N3 C1 118.4(3) . . ?
C19 C20 C24 117.2(5) . . ?
C19 C20 Ru1 71.2(2) . . ?
C24 C20 Ru1 72.5(3) . . ?
O3 C7 N2 127.7(2) . . ?
O3 C7 C8 119.7(2) . . ?
N2 C7 C8 112.6(2) . . ?
C23 C21 C19 120.4(5) . . ?
C23 C21 Ru1 72.7(3) . . ?
C19 C21 Ru1 71.7(2) . . ?
C8 N1 C12 118.1(2) . . ?
C8 N1 Ru1 116.15(17) . . ?
C12 N1 Ru1 125.7(2) . . ?
C7 N2 C4 117.9(2) . . ?
C7 N2 Ru1 118.28(17) . . ?
C4 N2 Ru1 123.57(17) . . ?
C6 C1 C2 122.6(3) . . ?
C6 C1 N3 119.7(3) . . ?
C2 C1 N3 117.6(3) . . ?
C2 C3 C4 120.7(3) . . ?
C10 C11 C12 119.8(3) . . ?
C15 N4 C16 110.9(3) . . ?
C15 N4 C17 111.7(3) . . ?
C16 N4 C17 107.6(3) . . ?
C1 C2 C3 118.3(3) . . ?
C18 N5 C16 108.3(3) . . ?
C18 N5 C14 111.1(3) . . ?
C16 N5 C14 111.4(3) . . ?
C23 C22 C24 121.6(5) . . ?
C23 C22 Ru1 71.2(3) . . ?
C24 C22 Ru1 72.2(3) . . ?
N4 C15 P1 112.5(2) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 N2 119.8(2) . . ?
C5 C4 N2 120.6(2) . . ?
C18 N6 C17 109.0(3) . . ?
C18 N6 C13 111.1(3) . . ?
C17 N6 C13 111.6(3) . . ?
C8 C9 C10 119.0(3) . . ?
N6 C17 N4 114.2(3) . . ?
N1 C12 C11 122.1(3) . . ?
N6 C13 P1 111.6(2) . . ?
N6 C18 N5 114.7(3) . . ?
N4 C16 N5 114.3(3) . . ?
C1 C6 C5 118.3(3) . . ?
C6 C5 C4 120.4(3) . . ?
N5 C14 P1 111.4(2) . . ?
C21 C19 C20 119.8(5) . . ?
C21 C19 Ru1 72.3(2) . . ?
C20 C19 Ru1 71.1(2) . . ?
C11 C10 C9 118.7(3) . . ?
C22 C24 C20 118.8(5) . . ?
C22 C24 Ru1 72.9(3) . . ?
C20 C24 Ru1 69.6(2) . . ?
C21 C23 C22 122.2(5) . . ?
C21 C23 Ru1 72.1(3) . . ?
C22 C23 Ru1 73.8(3) . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_SM188NEW
_database_code_depnum_ccdc_archive 'CCDC 1477542'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-11-03 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            'C28 H39 F12 N6 O2 P3 Ru'
_chemical_formula_weight         913.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.9084(2)
_cell_length_b                   35.5854(8)
_cell_length_c                   11.1155(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.018(2)
_cell_angle_gamma                90
_cell_volume                     3504.29(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3627
_cell_measurement_theta_min      3.2720
_cell_measurement_theta_max      30.4680

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_T_min  0.65200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            52669
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         32.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11685
_reflns_number_gt                8373
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.1015P)²+1.9209P] 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         11685
_refine_ls_number_parameters     481
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.18857(3) 0.14528(2) -0.88600(3) 0.03138(10) Uani 1 1 d . . . . .
P1 P -0.22873(10) 0.10481(3) -0.72897(9) 0.0348(2) Uani 1 1 d . . . . .
O1 O -0.6126(3) 0.19572(10) -0.8879(3) 0.0561(8) Uani 1 1 d . . . . .
N1 N -0.2304(3) 0.18793(8) -0.7652(3) 0.0357(6) Uani 1 1 d . . . . .
N2 N -0.4246(3) 0.15263(9) -0.9217(3) 0.0357(6) Uani 1 1 d . . . . .
N3 N -0.7014(5) 0.08534(12) -1.1563(4) 0.0527(9) Uani 1 1 d . . . . .
N4 N -0.1634(5) 0.08758(11) -0.4882(3) 0.0540(9) Uani 1 1 d . . . . .
N5 N -0.4236(4) 0.07640(11) -0.5768(4) 0.0518(9) Uani 1 1 d . . . . .
N6 N -0.2202(4) 0.03421(11) -0.6270(4) 0.0494(8) Uani 1 1 d . . . . .
C1 C -0.1296(5) 0.20291(11) -0.6823(4) 0.0428(8) Uani 1 1 d . . . . .
H1 H -0.0310 0.1940 -0.6754 0.051 Uiso 1 1 calc R U . . .
C2 C -0.1664(5) 0.23130(12) -0.6063(4) 0.0508(10) Uani 1 1 d . . . . .
H2 H -0.0938 0.2411 -0.5484 0.061 Uiso 1 1 calc R U . . .
C3 C -0.3117(6) 0.24509(15) -0.6168(5) 0.0622(13) Uani 1 1 d . . . . .
H3 H -0.3388 0.2642 -0.5662 0.075 Uiso 1 1 calc R U . . .
C4 C -0.4161(5) 0.23007(13) -0.7037(5) 0.0545(11) Uani 1 1 d . . . . .
H4 H -0.5147 0.2390 -0.7124 0.065 Uiso 1 1 calc R U . . .
C5 C -0.3744(4) 0.20182(10) -0.7774(4) 0.0382(7) Uani 1 1 d . . . . .
C6 C -0.4837(4) 0.18340(11) -0.8702(4) 0.0393(8) Uani 1 1 d . . . . .
C7 C -0.5197(4) 0.13092(11) -1.0018(3) 0.0363(7) Uani 1 1 d . . . . .
C8 C -0.6411(5) 0.14569(12) -1.0795(4) 0.0468(9) Uani 1 1 d . . . . .
H8 H -0.6623 0.1713 -1.0790 0.056 Uiso 1 1 calc R U . . .
C9 C -0.7272(5) 0.12216(15) -1.1552(4) 0.0555(11) Uani 1 1 d . . . . .
H9 H -0.8057 0.1321 -1.2072 0.067 Uiso 1 1 calc R U . . .
C10 C -0.5852(5) 0.07039(14) -1.0858(4) 0.0524(10) Uani 1 1 d . . . . .
H10 H -0.5675 0.0447 -1.0884 0.063 Uiso 1 1 calc R U . . .
C11 C -0.4927(5) 0.09260(12) -1.0101(4) 0.0437(8) Uani 1 1 d . . . . .
H11 H -0.4107 0.0819 -0.9636 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1721(5) 0.11508(16) -0.7949(5) 0.0607(12) Uani 1 1 d . . . . .
H12A H 0.2697 0.1163 -0.8240 0.091 Uiso 1 1 calc R U . . .
H12B H 0.1494 0.0895 -0.7761 0.091 Uiso 1 1 calc R U . . .
H12C H 0.1721 0.1302 -0.7234 0.091 Uiso 1 1 calc R U . . .
C13 C 0.0545(4) 0.12962(13) -0.8908(4) 0.0437(9) Uani 1 1 d . . . . .
C14 C 0.0353(4) 0.16836(12) -0.9098(4) 0.0430(8) Uani 1 1 d . . . . .
H14 H 0.0905 0.1850 -0.8581 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0666(4) 0.18292(11) -1.0062(4) 0.0406(8) Uani 1 1 d . . . . .
H15 H -0.0744 0.2088 -1.0179 0.049 Uiso 1 1 calc R U . . .
C16 C -0.1554(4) 0.15852(11) -1.0838(3) 0.0381(7) Uani 1 1 d . . . . .
C17 C -0.1417(5) 0.11899(12) -1.0601(4) 0.0417(8) Uani 1 1 d . . . . .
H17 H -0.2031 0.1023 -1.1073 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0387(4) 0.10491(11) -0.9681(4) 0.0424(8) Uani 1 1 d . . . . .
H18 H -0.0303 0.0791 -0.9567 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2609(5) 0.17254(12) -1.1896(4) 0.0446(9) Uani 1 1 d . . . . .
H19 H -0.3428 0.1542 -1.2053 0.054 Uiso 1 1 calc R U . . .
C20 C -0.3314(6) 0.21080(15) -1.1702(5) 0.0607(12) Uani 1 1 d . . . . .
H20A H -0.3719 0.2110 -1.0935 0.091 Uiso 1 1 calc R U . . .
H20B H -0.4109 0.2155 -1.2336 0.091 Uiso 1 1 calc R U . . .
H20C H -0.2558 0.2300 -1.1712 0.091 Uiso 1 1 calc R U . . .
C21 C -0.1731(7) 0.17359(17) -1.3002(5) 0.0662(14) Uani 1 1 d . . . . .
H21A H -0.0911 0.1911 -1.2864 0.099 Uiso 1 1 calc R U . . .
H21B H -0.2390 0.1813 -1.3697 0.099 Uiso 1 1 calc R U . . .
H21C H -0.1340 0.1490 -1.3142 0.099 Uiso 1 1 calc R U . . .
C22 C -0.4200(5) 0.10166(13) -0.6808(4) 0.0477(9) Uani 1 1 d . . . . .
H22A H -0.4532 0.1265 -0.6593 0.057 Uiso 1 1 calc R U . . .
H22B H -0.4892 0.0925 -0.7475 0.057 Uiso 1 1 calc R U . . .
C23 C -0.1244(5) 0.11424(13) -0.5801(4) 0.0485(9) Uani 1 1 d . . . . .
H23A H -0.0169 0.1128 -0.5869 0.058 Uiso 1 1 calc R U . . .
H23B H -0.1468 0.1395 -0.5548 0.058 Uiso 1 1 calc R U . . .
C24 C -0.1888(5) 0.05405(11) -0.7384(4) 0.0454(9) Uani 1 1 d . . . . .
H24A H -0.2506 0.0434 -0.8071 0.054 Uiso 1 1 calc R U . . .
H24B H -0.0838 0.0505 -0.7513 0.054 Uiso 1 1 calc R U . . .
C25 C -0.3238(6) 0.08956(16) -0.4721(4) 0.0579(12) Uani 1 1 d . . . . .
H25A H -0.3493 0.1154 -0.4553 0.070 Uiso 1 1 calc R U . . .
H25B H -0.3422 0.0746 -0.4022 0.070 Uiso 1 1 calc R U . . .
C26 C -0.1259(6) 0.04901(14) -0.5210(5) 0.0568(11) Uani 1 1 d . . . . .
H26A H -0.1364 0.0327 -0.4525 0.068 Uiso 1 1 calc R U . . .
H26B H -0.0211 0.0482 -0.5372 0.068 Uiso 1 1 calc R U . . .
C27 C -0.3802(5) 0.03862(14) -0.6056(5) 0.0563(11) Uani 1 1 d . . . . .
H27A H -0.4430 0.0304 -0.6773 0.068 Uiso 1 1 calc R U . . .
H27B H -0.4007 0.0222 -0.5396 0.068 Uiso 1 1 calc R U . . .
C111 C -0.7097(9) 0.0577(2) -0.4333(7) 0.091(2) Uani 1 1 d . . . . .
H11A H -0.7348 0.0834 -0.4532 0.137 Uiso 1 1 calc R U . . .
H11B H -0.7226 0.0427 -0.5053 0.137 Uiso 1 1 calc R U . . .
H11C H -0.6066 0.0563 -0.3985 0.137 Uiso 1 1 calc R U . . .
O111 O -0.8090(5) 0.04369(11) -0.3461(4) 0.0643(9) Uani 1 1 d D . . . .
P2 P -0.70554(17) 0.19010(4) -0.45708(13) 0.0612(3) Uani 1 1 d . . . . .
P3 P -0.23842(17) 0.00336(4) -1.15487(13) 0.0604(3) Uani 1 1 d . . . . .
F1 F -0.5753(8) 0.16423(19) -0.4461(13) 0.270(6) Uani 1 1 d . . . . .
F2 F -0.8171(8) 0.15660(18) -0.4611(6) 0.160(3) Uani 1 1 d . . . . .
F3 F -0.6922(8) 0.19129(18) -0.3160(4) 0.158(3) Uani 1 1 d . . . . .
F4 F -0.5984(6) 0.22497(13) -0.4514(5) 0.1213(17) Uani 1 1 d . . . . .
F5 F -0.7366(8) 0.1945(2) -0.5987(4) 0.158(2) Uani 1 1 d . . . . .
F6 F -0.8448(7) 0.2175(2) -0.4576(8) 0.182(3) Uani 1 1 d . . . . .
F7 F -0.1484(7) -0.02801(13) -1.0823(5) 0.137(2) Uani 1 1 d . . . . .
F8 F -0.3869(7) -0.01849(18) -1.1418(5) 0.150(2) Uani 1 1 d . . . . .
F9 F -0.3335(7) 0.03467(16) -1.2259(5) 0.138(2) Uani 1 1 d . . . . .
F10 F -0.0926(7) 0.0260(2) -1.1660(7) 0.175(3) Uani 1 1 d . . . . .
F11 F -0.2198(8) -0.01620(15) -1.2795(4) 0.140(2) Uani 1 1 d . . . . .
F12 F -0.2555(6) 0.02400(12) -1.0314(4) 0.1103(15) Uani 1 1 d . . . . .
H101 H -0.871(7) 0.041(2) -0.288(5) 0.11(3) Uiso 1 1 d D . . . .
H3N H -0.759(7) 0.0714(18) -1.202(6) 0.077(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.085(3) . ?
Ru1 N2 2.114(3) . ?
Ru1 C14 2.198(4) . ?
Ru1 C18 2.222(4) . ?
Ru1 C17 2.228(4) . ?
Ru1 C13 2.242(4) . ?
Ru1 C15 2.251(4) . ?
Ru1 C16 2.298(4) . ?
Ru1 P1 2.3194(10) . ?
P1 C22 1.842(4) . ?
P1 C23 1.842(4) . ?
P1 C24 1.846(4) . ?
O1 C6 1.226(5) . ?
N1 C1 1.329(5) . ?
N1 C5 1.368(5) . ?
N2 C6 1.366(5) . ?
N2 C7 1.397(5) . ?
N3 C9 1.331(7) . ?
N3 C10 1.341(6) . ?
N3 H3N 0.84(6) . ?
N4 C25 1.460(7) . ?
N4 C23 1.462(6) . ?
N4 C26 1.468(7) . ?
N5 C27 1.444(6) . ?
N5 C25 1.466(6) . ?
N5 C22 1.467(6) . ?
N6 C26 1.471(6) . ?
N6 C24 1.477(6) . ?
N6 C27 1.478(6) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.494(6) . ?
C7 C11 1.390(6) . ?
C7 C8 1.413(5) . ?
C8 C9 1.364(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.366(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.506(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.403(6) . ?
C13 C18 1.432(6) . ?
C14 C15 1.427(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.434(6) . ?
C16 C19 1.511(6) . ?
C17 C18 1.394(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.524(6) . ?
C19 C21 1.525(6) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C111 O111 1.467(8) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
O111 H101 0.90(2) . ?
P2 F1 1.476(6) . ?
P2 F2 1.550(5) . ?
P2 F3 1.561(5) . ?
P2 F4 1.563(4) . ?
P2 F6 1.577(6) . ?
P2 F5 1.577(5) . ?
P3 F10 1.545(6) . ?
P3 F7 1.550(4) . ?
P3 F8 1.554(5) . ?
P3 F9 1.563(4) . ?
P3 F11 1.575(5) . ?
P3 F12 1.578(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 77.84(12) . . ?
N1 Ru1 C14 91.80(14) . . ?
N2 Ru1 C14 145.88(14) . . ?
N1 Ru1 C18 152.97(14) . . ?
N2 Ru1 C18 129.17(14) . . ?
C14 Ru1 C18 66.43(15) . . ?
N1 Ru1 C17 157.99(14) . . ?
N2 Ru1 C17 99.33(14) . . ?
C14 Ru1 C17 78.31(15) . . ?
C18 Ru1 C17 36.51(15) . . ?
N1 Ru1 C13 115.76(14) . . ?
N2 Ru1 C13 165.95(15) . . ?
C14 Ru1 C13 36.81(16) . . ?
C18 Ru1 C13 37.42(15) . . ?
C17 Ru1 C13 66.77(15) . . ?
N1 Ru1 C15 94.54(13) . . ?
N2 Ru1 C15 110.32(14) . . ?
C14 Ru1 C15 37.40(15) . . ?
C18 Ru1 C15 78.03(16) . . ?
C17 Ru1 C15 65.67(15) . . ?
C13 Ru1 C15 66.81(15) . . ?
N1 Ru1 C16 121.09(13) . . ?
N2 Ru1 C16 91.15(13) . . ?
C14 Ru1 C16 66.35(15) . . ?
C18 Ru1 C16 66.20(15) . . ?
C17 Ru1 C16 36.90(14) . . ?
C13 Ru1 C16 78.86(15) . . ?
C15 Ru1 C16 36.02(14) . . ?
N1 Ru1 P1 85.14(9) . . ?
N2 Ru1 P1 89.38(9) . . ?
C14 Ru1 P1 122.42(12) . . ?
C18 Ru1 P1 93.12(11) . . ?
C17 Ru1 P1 116.78(11) . . ?
C13 Ru1 P1 95.12(12) . . ?
C15 Ru1 P1 159.82(11) . . ?
C16 Ru1 P1 153.23(10) . . ?
C22 P1 C23 98.3(2) . . ?
C22 P1 C24 98.4(2) . . ?
C23 P1 C24 98.5(2) . . ?
C22 P1 Ru1 118.48(14) . . ?
C23 P1 Ru1 117.38(14) . . ?
C24 P1 Ru1 121.27(14) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Ru1 125.8(3) . . ?
C5 N1 Ru1 115.4(3) . . ?
C6 N2 C7 118.4(3) . . ?
C6 N2 Ru1 116.1(2) . . ?
C7 N2 Ru1 125.2(2) . . ?
C9 N3 C10 120.5(4) . . ?
C9 N3 H3N 119(4) . . ?
C10 N3 H3N 120(4) . . ?
C25 N4 C23 111.2(4) . . ?
C25 N4 C26 109.1(4) . . ?
C23 N4 C26 110.9(4) . . ?
C27 N5 C25 108.6(4) . . ?
C27 N5 C22 111.6(4) . . ?
C25 N5 C22 111.6(4) . . ?
C26 N6 C24 111.0(4) . . ?
C26 N6 C27 108.2(4) . . ?
C24 N6 C27 110.8(3) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 122.4(4) . . ?
O1 C6 N2 128.0(4) . . ?
O1 C6 C5 119.1(4) . . ?
N2 C6 C5 112.9(3) . . ?
C11 C7 N2 119.2(3) . . ?
C11 C7 C8 116.9(4) . . ?
N2 C7 C8 124.0(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N3 C9 C8 121.6(4) . . ?
N3 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N3 C10 C11 120.7(4) . . ?
N3 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C7 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C7 C11 H11 119.6 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.3(4) . . ?
C14 C13 C12 120.6(4) . . ?
C18 C13 C12 122.0(4) . . ?
C14 C13 Ru1 69.9(2) . . ?
C18 C13 Ru1 70.5(2) . . ?
C12 C13 Ru1 132.1(3) . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 Ru1 73.3(2) . . ?
C15 C14 Ru1 73.3(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
Ru1 C14 H14 126.3 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 Ru1 73.8(2) . . ?
C14 C15 Ru1 69.3(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
Ru1 C15 H15 129.6 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C19 122.5(4) . . ?
C17 C16 C19 120.0(4) . . ?
C15 C16 Ru1 70.2(2) . . ?
C17 C16 Ru1 68.9(2) . . ?
C19 C16 Ru1 132.9(3) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 Ru1 71.5(2) . . ?
C16 C17 Ru1 74.2(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
Ru1 C17 H17 127.2 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 Ru1 72.0(2) . . ?
C13 C18 Ru1 72.1(2) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
Ru1 C18 H18 128.8 . . ?
C16 C19 C20 114.6(4) . . ?
C16 C19 C21 107.8(4) . . ?
C20 C19 C21 110.3(4) . . ?
C16 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 P1 111.3(3) . . ?
N5 C22 H22A 109.4 . . ?
P1 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
P1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N4 C23 P1 112.0(3) . . ?
N4 C23 H23A 109.2 . . ?
P1 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
P1 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N6 C24 P1 111.4(3) . . ?
N6 C24 H24A 109.3 . . ?
P1 C24 H24A 109.3 . . ?
N6 C24 H24B 109.3 . . ?
P1 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N4 C25 N5 114.1(4) . . ?
N4 C25 H25A 108.7 . . ?
N5 C25 H25A 108.7 . . ?
N4 C25 H25B 108.7 . . ?
N5 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N4 C26 N6 114.1(4) . . ?
N4 C26 H26A 108.7 . . ?
N6 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
N6 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N5 C27 N6 114.8(4) . . ?
N5 C27 H27A 108.6 . . ?
N6 C27 H27A 108.6 . . ?
N5 C27 H27B 108.6 . . ?
N6 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
O111 C111 H11A 109.5 . . ?
O111 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
O111 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C111 O111 H101 167(5) . . ?
F1 P2 F2 91.1(4) . . ?
F1 P2 F3 87.6(6) . . ?
F2 P2 F3 91.8(3) . . ?
F1 P2 F4 91.2(4) . . ?
F2 P2 F4 177.6(4) . . ?
F3 P2 F4 87.5(3) . . ?
F1 P2 F6 175.5(6) . . ?
F2 P2 F6 88.5(4) . . ?
F3 P2 F6 87.9(4) . . ?
F4 P2 F6 89.2(4) . . ?
F1 P2 F5 101.4(6) . . ?
F2 P2 F5 90.1(3) . . ?
F3 P2 F5 170.8(4) . . ?
F4 P2 F5 90.2(3) . . ?
F6 P2 F5 83.1(4) . . ?
F10 P3 F7 91.4(4) . . ?
F10 P3 F8 178.4(4) . . ?
F7 P3 F8 89.4(4) . . ?
F10 P3 F9 90.2(4) . . ?
F7 P3 F9 178.2(4) . . ?
F8 P3 F9 89.0(4) . . ?
F10 P3 F11 89.6(4) . . ?
F7 P3 F11 92.4(3) . . ?
F8 P3 F11 91.7(4) . . ?
F9 P3 F11 88.4(3) . . ?
F10 P3 F12 89.2(3) . . ?
F7 P3 F12 88.6(3) . . ?
F8 P3 F12 89.5(3) . . ?
F9 P3 F12 90.6(3) . . ?
F11 P3 F12 178.4(3) . . ?

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
C5 N1 C1 C2 1.7(6) . . . . ?
Ru1 N1 C1 C2 179.5(3) . . . . ?
N1 C1 C2 C3 -0.8(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C1 N1 C5 C4 -1.6(6) . . . . ?
Ru1 N1 C5 C4 -179.7(3) . . . . ?
C1 N1 C5 C6 -178.8(4) . . . . ?
Ru1 N1 C5 C6 3.1(4) . . . . ?
C3 C4 C5 N1 0.7(7) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C7 N2 C6 O1 -2.4(6) . . . . ?
Ru1 N2 C6 O1 171.5(4) . . . . ?
C7 N2 C6 C5 174.3(3) . . . . ?
Ru1 N2 C6 C5 -11.9(4) . . . . ?
N1 C5 C6 O1 -177.2(4) . . . . ?
C4 C5 C6 O1 5.6(6) . . . . ?
N1 C5 C6 N2 5.8(5) . . . . ?
C4 C5 C6 N2 -171.3(4) . . . . ?
C6 N2 C7 C11 -149.1(4) . . . . ?
Ru1 N2 C7 C11 37.6(5) . . . . ?
C6 N2 C7 C8 32.9(6) . . . . ?
Ru1 N2 C7 C8 -140.3(3) . . . . ?
C11 C7 C8 C9 1.7(6) . . . . ?
N2 C7 C8 C9 179.6(4) . . . . ?
C10 N3 C9 C8 -2.7(7) . . . . ?
C7 C8 C9 N3 1.3(7) . . . . ?
C9 N3 C10 C11 1.0(7) . . . . ?
N3 C10 C11 C7 2.0(7) . . . . ?
N2 C7 C11 C10 178.7(4) . . . . ?
C8 C7 C11 C10 -3.3(6) . . . . ?
C18 C13 C14 C15 -3.4(5) . . . . ?
C12 C13 C14 C15 174.9(4) . . . . ?
Ru1 C13 C14 C15 -57.3(3) . . . . ?
C18 C13 C14 Ru1 53.9(3) . . . . ?
C12 C13 C14 Ru1 -127.8(4) . . . . ?
C13 C14 C15 C16 2.0(6) . . . . ?
Ru1 C14 C15 C16 -55.3(3) . . . . ?
C13 C14 C15 Ru1 57.3(3) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
Ru1 C15 C16 C17 -51.8(3) . . . . ?
C14 C15 C16 C19 -177.8(3) . . . . ?
Ru1 C15 C16 C19 128.9(3) . . . . ?
C14 C15 C16 Ru1 53.2(3) . . . . ?
C15 C16 C17 C18 -3.4(5) . . . . ?
C19 C16 C17 C18 175.9(4) . . . . ?
Ru1 C16 C17 C18 -55.8(3) . . . . ?
C15 C16 C17 Ru1 52.4(3) . . . . ?
C19 C16 C17 Ru1 -128.3(3) . . . . ?
C16 C17 C18 C13 2.0(6) . . . . ?
Ru1 C17 C18 C13 -55.0(3) . . . . ?
C16 C17 C18 Ru1 57.1(3) . . . . ?
C14 C13 C18 C17 1.4(6) . . . . ?
C12 C13 C18 C17 -176.9(4) . . . . ?
Ru1 C13 C18 C17 55.0(3) . . . . ?
C14 C13 C18 Ru1 -53.6(3) . . . . ?
C12 C13 C18 Ru1 128.1(4) . . . . ?
C15 C16 C19 C20 -32.4(5) . . . . ?
C17 C16 C19 C20 148.4(4) . . . . ?
Ru1 C16 C19 C20 60.1(5) . . . . ?
C15 C16 C19 C21 90.8(5) . . . . ?
C17 C16 C19 C21 -88.4(4) . . . . ?
Ru1 C16 C19 C21 -176.7(3) . . . . ?
C27 N5 C22 P1 -61.1(4) . . . . ?
C25 N5 C22 P1 60.6(5) . . . . ?
C23 P1 C22 N5 -49.5(4) . . . . ?
C24 P1 C22 N5 50.4(4) . . . . ?
Ru1 P1 C22 N5 -177.0(3) . . . . ?
C25 N4 C23 P1 -60.6(5) . . . . ?
C26 N4 C23 P1 60.9(4) . . . . ?
C22 P1 C23 N4 49.8(4) . . . . ?
C24 P1 C23 N4 -50.0(4) . . . . ?
Ru1 P1 C23 N4 178.0(3) . . . . ?
C26 N6 C24 P1 -60.4(4) . . . . ?
C27 N6 C24 P1 59.8(4) . . . . ?
C22 P1 C24 N6 -50.3(3) . . . . ?
C23 P1 C24 N6 49.5(3) . . . . ?
Ru1 P1 C24 N6 178.9(2) . . . . ?
C23 N4 C25 N5 67.5(5) . . . . ?
C26 N4 C25 N5 -55.0(5) . . . . ?
C27 N5 C25 N4 55.5(5) . . . . ?
C22 N5 C25 N4 -67.9(5) . . . . ?
C25 N4 C26 N6 54.4(5) . . . . ?
C23 N4 C26 N6 -68.3(5) . . . . ?
C24 N6 C26 N4 68.2(5) . . . . ?
C27 N6 C26 N4 -53.5(5) . . . . ?
C25 N5 C27 N6 -55.5(5) . . . . ?
C22 N5 C27 N6 67.9(5) . . . . ?
C26 N6 C27 N5 54.7(5) . . . . ?
C24 N6 C27 N5 -67.1(5) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.210

