# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1885483'
loop_
_audit_author_name
_audit_author_address
'Shaodong Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H39 N P2 Ru'
_chemical_formula_weight         660.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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'

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

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

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

_cell_length_a                   11.154(5)
_cell_length_b                   17.875(7)
_cell_length_c                   16.895(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.837(8)
_cell_angle_gamma                90
_cell_volume                     3188(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10666
_cell_measurement_theta_min      2.2383
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.231
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            27402
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7278
_reflns_number_gt                5758
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0182P)²+0.2500P]
 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         7278
_refine_ls_number_parameters     454
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.39699(2) 0.32453(2) 0.16932(2) 0.02752(6) Uani 1 1 d . . . . .
P2 P 0.55921(6) 0.33645(3) 0.11604(3) 0.03204(14) Uani 1 1 d . . . . .
P1 P 0.28959(6) 0.28708(3) 0.03686(3) 0.02839(13) Uani 1 1 d . . . . .
N1 N 0.3540(2) 0.49460(12) 0.11587(14) 0.0657(7) Uani 1 1 d . . . . .
C1 C 0.3680(2) 0.43185(14) 0.13261(14) 0.0398(6) Uani 1 1 d . . . . .
C2 C 0.1318(2) 0.32555(12) -0.01720(13) 0.0337(5) Uani 1 1 d . . . . .
C3 C 0.0746(2) 0.37644(13) 0.02059(16) 0.0458(6) Uani 1 1 d . . . . .
H3A H 0.1166 0.3922 0.0750 0.055 Uiso 1 1 calc R U . . .
C4 C -0.0458(2) 0.40440(14) -0.02208(19) 0.0582(8) Uani 1 1 d . . . . .
H4A H -0.0837 0.4382 0.0043 0.070 Uiso 1 1 calc R U . . .
C5 C -0.1084(3) 0.38252(15) -0.1024(2) 0.0655(9) Uani 1 1 d . . . . .
H5A H -0.1880 0.4021 -0.1308 0.079 Uiso 1 1 calc R U . . .
C6 C -0.0538(3) 0.33195(16) -0.14069(17) 0.0616(8) Uani 1 1 d . . . . .
H6A H -0.0969 0.3166 -0.1950 0.074 Uiso 1 1 calc R U . . .
C7 C 0.0655(2) 0.30334(14) -0.09906(14) 0.0478(7) Uani 1 1 d . . . . .
H7A H 0.1019 0.2690 -0.1259 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2547(2) 0.18645(12) 0.02027(12) 0.0318(5) Uani 1 1 d . . . . .
C9 C 0.1383(3) 0.15784(13) 0.01869(15) 0.0488(7) Uani 1 1 d . . . . .
H9A H 0.0731 0.1904 0.0181 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1180(3) 0.08107(16) 0.01804(18) 0.0692(9) Uani 1 1 d . . . . .
H10A H 0.0400 0.0628 0.0184 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2116(3) 0.03215(16) 0.01685(17) 0.0678(9) Uani 1 1 d . . . . .
H11A H 0.1981 -0.0192 0.0171 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3254(3) 0.05934(15) 0.01535(15) 0.0582(8) Uani 1 1 d . . . . .
H12A H 0.3883 0.0263 0.0126 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3478(2) 0.13562(14) 0.01793(13) 0.0453(6) Uani 1 1 d . . . . .
H13A H 0.4264 0.1531 0.0181 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3804(2) 0.30739(13) -0.03565(12) 0.0399(6) Uani 1 1 d . . . . .
H14A H 0.4133 0.2611 -0.0503 0.048 Uiso 1 1 calc R U . . .
H14B H 0.3244 0.3295 -0.0866 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4895(2) 0.36062(14) 0.00434(12) 0.0414(6) Uani 1 1 d . . . . .
H15A H 0.4590 0.4118 -0.0014 0.050 Uiso 1 1 calc R U . . .
H15B H 0.5531 0.3563 -0.0233 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3858(3) 0.22799(14) 0.25485(13) 0.0485(7) Uani 1 1 d . . . . .
C29 C 0.2743(3) 0.27230(16) 0.23774(13) 0.0482(7) Uani 1 1 d . . . . .
C30 C 0.3088(2) 0.34475(15) 0.26899(13) 0.0467(7) Uani 1 1 d . . . . .
C31 C 0.4440(2) 0.34674(14) 0.30578(12) 0.0403(6) Uani 1 1 d . . . . .
C32 C 0.4905(2) 0.27413(14) 0.29829(12) 0.0399(6) Uani 1 1 d . . . . .
C33 C 0.3881(3) 0.14329(14) 0.24562(16) 0.0764(10) Uani 1 1 d . . . . .
H33A H 0.3807 0.1200 0.2950 0.115 Uiso 1 1 calc R U . . .
H33B H 0.4665 0.1285 0.2381 0.115 Uiso 1 1 calc R U . . .
H33C H 0.3187 0.1280 0.1979 0.115 Uiso 1 1 calc R U . . .
C34 C 0.1389(3) 0.24351(19) 0.20303(16) 0.0846(11) Uani 1 1 d . . . . .
H34A H 0.1126 0.2245 0.2480 0.127 Uiso 1 1 calc R U . . .
H34B H 0.1349 0.2042 0.1635 0.127 Uiso 1 1 calc R U . . .
H34C H 0.0839 0.2837 0.1757 0.127 Uiso 1 1 calc R U . . .
C35 C 0.2202(3) 0.40750(17) 0.27119(16) 0.0784(10) Uani 1 1 d . . . . .
H35A H 0.1957 0.4031 0.3205 0.118 Uiso 1 1 calc R U . . .
H35B H 0.1463 0.4050 0.2225 0.118 Uiso 1 1 calc R U . . .
H35C H 0.2621 0.4545 0.2720 0.118 Uiso 1 1 calc R U . . .
C36 C 0.5200(3) 0.41134(15) 0.35452(15) 0.0651(9) Uani 1 1 d . . . . .
H36A H 0.5255 0.4070 0.4122 0.098 Uiso 1 1 calc R U . . .
H36B H 0.4791 0.4576 0.3323 0.098 Uiso 1 1 calc R U . . .
H36C H 0.6036 0.4105 0.3500 0.098 Uiso 1 1 calc R U . . .
C37 C 0.6235(3) 0.24643(16) 0.33995(14) 0.0642(8) Uani 1 1 d . . . . .
H37A H 0.6318 0.2287 0.3951 0.096 Uiso 1 1 calc R U . . .
H37B H 0.6823 0.2866 0.3437 0.096 Uiso 1 1 calc R U . . .
H37C H 0.6414 0.2064 0.3076 0.096 Uiso 1 1 calc R U . . .
C16A C 0.6605(13) 0.2468(8) 0.1222(9) 0.024(2) Uani 0.5 1 d D . P A 1
C17A C 0.6225(14) 0.1815(7) 0.1517(13) 0.036(2) Uani 0.5 1 d D . P A 1
H17A H 0.5528 0.1819 0.1704 0.043 Uiso 0.5 1 calc R U P A 1
C18A C 0.6896(10) 0.1151(5) 0.1533(11) 0.062(2) Uani 0.5 1 d D . P A 1
H18A H 0.6663 0.0713 0.1743 0.074 Uiso 0.5 1 calc R U P A 1
C19A C 0.7900(12) 0.1152(6) 0.1234(10) 0.073(3) Uani 0.5 1 d D . P A 1
H19A H 0.8343 0.0709 0.1243 0.087 Uiso 0.5 1 calc R U P A 1
C20A C 0.8277(13) 0.1794(5) 0.0918(8) 0.065(3) Uani 0.5 1 d D . P A 1
H20A H 0.8977 0.1786 0.0733 0.078 Uiso 0.5 1 calc R U P A 1
C21A C 0.7588(15) 0.2454(6) 0.0881(10) 0.050(3) Uani 0.5 1 d D . P A 1
H21A H 0.7784 0.2879 0.0631 0.060 Uiso 0.5 1 calc R U P A 1
C22A C 0.6740(15) 0.4125(10) 0.1540(8) 0.035(3) Uani 0.5 1 d D . P A 1
C23A C 0.7439(10) 0.4164(5) 0.2378(7) 0.051(3) Uani 0.5 1 d D . P A 1
H23A H 0.7227 0.3837 0.2739 0.061 Uiso 0.5 1 calc R U P A 1
C24A C 0.8436(10) 0.4655(5) 0.2722(9) 0.067(2) Uani 0.5 1 d D . P A 1
H24A H 0.8848 0.4646 0.3296 0.080 Uiso 0.5 1 calc R U P A 1
C25A C 0.883(2) 0.5154(8) 0.2242(10) 0.059(3) Uani 0.5 1 d D . P A 1
H25A H 0.9529 0.5472 0.2427 0.071 Uiso 0.5 1 calc R U P A 1
C26A C 0.8022(17) 0.5099(11) 0.1443(11) 0.077(6) Uani 0.5 1 d D . P A 1
H26A H 0.8128 0.5490 0.1108 0.093 Uiso 0.5 1 calc R U P A 1
C27A C 0.7076(15) 0.4606(9) 0.0999(12) 0.041(2) Uani 0.5 1 d D . P A 1
H27A H 0.6718 0.4599 0.0420 0.050 Uiso 0.5 1 calc R U P A 1
C16B C 0.6556(15) 0.2630(9) 0.1053(10) 0.035(3) Uani 0.5 1 d D . P A 2
C17B C 0.6497(13) 0.1947(7) 0.1425(12) 0.047(3) Uani 0.5 1 d D . P A 2
H17B H 0.5895 0.1891 0.1694 0.057 Uiso 0.5 1 calc R U P A 2
C18B C 0.7271(10) 0.1337(6) 0.1426(10) 0.062(2) Uani 0.5 1 d D . P A 2
H18B H 0.7166 0.0885 0.1667 0.074 Uiso 0.5 1 calc R U P A 2
C19B C 0.8189(13) 0.1424(6) 0.1063(10) 0.073(3) Uani 0.5 1 d D . P A 2
H19B H 0.8745 0.1034 0.1072 0.087 Uiso 0.5 1 calc R U P A 2
C20B C 0.8291(14) 0.2101(5) 0.0676(8) 0.065(3) Uani 0.5 1 d D . P A 2
H20B H 0.8867 0.2144 0.0385 0.078 Uiso 0.5 1 calc R U P A 2
C21B C 0.7542(15) 0.2713(7) 0.0721(10) 0.049(2) Uani 0.5 1 d D . P A 2
H21B H 0.7700 0.3179 0.0529 0.059 Uiso 0.5 1 calc R U P A 2
C22B C 0.6941(14) 0.4012(9) 0.1587(8) 0.035(3) Uani 0.5 1 d D U P A 2
C23B C 0.7730(10) 0.3899(5) 0.2388(8) 0.059(3) Uani 0.5 1 d D U P A 2
H23B H 0.7584 0.3506 0.2706 0.071 Uiso 0.5 1 calc R U P A 2
C24B C 0.8747(10) 0.4377(5) 0.2720(9) 0.067(2) Uani 0.5 1 d D U P A 2
H24B H 0.9307 0.4314 0.3259 0.080 Uiso 0.5 1 calc R U P A 2
C25B C 0.889(2) 0.4951(7) 0.2211(9) 0.062(4) Uani 0.5 1 d D U P A 2
H25B H 0.9522 0.5292 0.2469 0.074 Uiso 0.5 1 calc R U P A 2
C26B C 0.8238(17) 0.5100(11) 0.1385(9) 0.055(3) Uani 0.5 1 d D U P A 2
H26B H 0.8453 0.5449 0.1045 0.066 Uiso 0.5 1 calc R U P A 2
C27B C 0.7191(19) 0.4623(10) 0.1160(12) 0.067(5) Uani 0.5 1 d D U P A 2
H27B H 0.6575 0.4729 0.0652 0.081 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.010(3) . ?
Ru1 C31 2.229(2) . ?
Ru1 C30 2.237(2) . ?
Ru1 C29 2.259(2) . ?
Ru1 P1 2.2717(11) . ?
Ru1 P2 2.2762(10) . ?
Ru1 C32 2.276(2) . ?
Ru1 C28 2.280(2) . ?
P2 C16B 1.743(15) . ?
P2 C22A 1.835(18) . ?
P2 C15 1.845(2) . ?
P2 C22B 1.850(16) . ?
P2 C16A 1.945(12) . ?
P1 C2 1.835(2) . ?
P1 C8 1.842(2) . ?
P1 C14 1.860(2) . ?
N1 C1 1.155(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.399(3) . ?
C3 C4 1.395(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.364(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.387(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.388(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.366(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C28 C32 1.425(3) . ?
C28 C29 1.423(4) . ?
C28 C33 1.523(3) . ?
C29 C30 1.405(3) . ?
C29 C34 1.522(3) . ?
C30 C31 1.434(3) . ?
C30 C35 1.503(3) . ?
C31 C32 1.419(3) . ?
C31 C36 1.510(3) . ?
C32 C37 1.506(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C16A C17A 1.387(8) . ?
C16A C21A 1.394(8) . ?
C17A C18A 1.400(8) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.369(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.387(8) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.398(8) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C22A C27A 1.391(8) . ?
C22A C23A 1.380(8) . ?
C23A C24A 1.388(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.373(8) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.365(8) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.393(9) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C16B C17B 1.386(8) . ?
C16B C21B 1.393(8) . ?
C17B C18B 1.389(8) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.361(8) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.398(8) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.393(8) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C22B C23B 1.370(8) . ?
C22B C27B 1.386(8) . ?
C23B C24B 1.385(8) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.379(8) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.375(8) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.396(9) . ?
C26B H26B 0.9300 . ?
C27B H27B 0.9300 . ?

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
C1 Ru1 C31 96.31(9) . . ?
C1 Ru1 C30 90.70(9) . . ?
C31 Ru1 C30 37.46(9) . . ?
C1 Ru1 C29 119.27(10) . . ?
C31 Ru1 C29 61.53(9) . . ?
C30 Ru1 C29 36.40(9) . . ?
C1 Ru1 P1 89.79(7) . . ?
C31 Ru1 P1 160.85(7) . . ?
C30 Ru1 P1 124.68(8) . . ?
C29 Ru1 P1 99.69(7) . . ?
C1 Ru1 P2 81.82(7) . . ?
C31 Ru1 P2 116.16(7) . . ?
C30 Ru1 P2 151.83(7) . . ?
C29 Ru1 P2 158.65(8) . . ?
P1 Ru1 P2 82.63(4) . . ?
C1 Ru1 C32 130.66(9) . . ?
C31 Ru1 C32 36.69(8) . . ?
C30 Ru1 C32 61.33(10) . . ?
C29 Ru1 C32 60.83(9) . . ?
P1 Ru1 C32 139.41(7) . . ?
P2 Ru1 C32 103.80(7) . . ?
C1 Ru1 C28 151.85(10) . . ?
C31 Ru1 C28 61.44(9) . . ?
C30 Ru1 C28 61.16(10) . . ?
C29 Ru1 C28 36.54(9) . . ?
P1 Ru1 C28 106.37(7) . . ?
P2 Ru1 C28 122.33(8) . . ?
C32 Ru1 C28 36.44(8) . . ?
C16B P2 C15 98.0(5) . . ?
C22A P2 C15 101.5(4) . . ?
C16B P2 C22B 93.5(8) . . ?
C15 P2 C22B 105.9(4) . . ?
C22A P2 C16A 105.3(7) . . ?
C15 P2 C16A 107.1(4) . . ?
C16B P2 Ru1 124.5(4) . . ?
C22A P2 Ru1 119.0(5) . . ?
C15 P2 Ru1 107.46(8) . . ?
C22B P2 Ru1 123.7(5) . . ?
C16A P2 Ru1 115.1(3) . . ?
C2 P1 C8 99.72(10) . . ?
C2 P1 C14 103.75(11) . . ?
C8 P1 C14 102.91(10) . . ?
C2 P1 Ru1 119.72(7) . . ?
C8 P1 Ru1 117.12(6) . . ?
C14 P1 Ru1 111.42(8) . . ?
N1 C1 Ru1 176.4(2) . . ?
C3 C2 C7 117.9(2) . . ?
C3 C2 P1 121.95(17) . . ?
C7 C2 P1 120.12(18) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C9 C8 C13 117.5(2) . . ?
C9 C8 P1 120.86(18) . . ?
C13 C8 P1 121.33(19) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
C15 C14 P1 110.94(14) . . ?
C15 C14 H14A 109.5 . . ?
P1 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
P1 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 P2 108.69(15) . . ?
C14 C15 H15A 110.0 . . ?
P2 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
P2 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C32 C28 C29 107.4(2) . . ?
C32 C28 C33 126.1(3) . . ?
C29 C28 C33 125.1(3) . . ?
C32 C28 Ru1 71.62(13) . . ?
C29 C28 Ru1 70.93(13) . . ?
C33 C28 Ru1 132.93(16) . . ?
C30 C29 C28 108.7(2) . . ?
C30 C29 C34 125.0(3) . . ?
C28 C29 C34 125.7(3) . . ?
C30 C29 Ru1 70.95(13) . . ?
C28 C29 Ru1 72.53(14) . . ?
C34 C29 Ru1 129.20(16) . . ?
C29 C30 C31 107.9(2) . . ?
C29 C30 C35 126.5(3) . . ?
C31 C30 C35 125.3(2) . . ?
C29 C30 Ru1 72.65(13) . . ?
C31 C30 Ru1 70.95(13) . . ?
C35 C30 Ru1 126.26(18) . . ?
C32 C31 C30 107.6(2) . . ?
C32 C31 C36 126.3(2) . . ?
C30 C31 C36 125.6(2) . . ?
C32 C31 Ru1 73.46(11) . . ?
C30 C31 Ru1 71.59(12) . . ?
C36 C31 Ru1 127.13(16) . . ?
C31 C32 C28 108.2(2) . . ?
C31 C32 C37 126.4(2) . . ?
C28 C32 C37 124.8(2) . . ?
C31 C32 Ru1 69.84(12) . . ?
C28 C32 Ru1 71.94(13) . . ?
C37 C32 Ru1 130.95(16) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17A C16A C21A 120.4(11) . . ?
C17A C16A P2 118.2(8) . . ?
C21A C16A P2 120.9(8) . . ?
C16A C17A C18A 119.8(10) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A H17A 120.1 . . ?
C19A C18A C17A 119.2(10) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C18A C19A C20A 121.9(12) . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A H19A 119.1 . . ?
C19A C20A C21A 119.0(11) . . ?
C19A C20A H20A 120.5 . . ?
C21A C20A H20A 120.5 . . ?
C16A C21A C20A 119.4(9) . . ?
C16A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C27A C22A C23A 117.3(16) . . ?
C27A C22A P2 122.2(11) . . ?
C23A C22A P2 119.7(10) . . ?
C22A C23A C24A 124.9(13) . . ?
C22A C23A H23A 117.5 . . ?
C24A C23A H23A 117.5 . . ?
C25A C24A C23A 122.1(13) . . ?
C25A C24A H24A 118.9 . . ?
C23A C24A H24A 118.9 . . ?
C26A C25A C24A 107.4(15) . . ?
C26A C25A H25A 126.3 . . ?
C24A C25A H25A 126.3 . . ?
C25A C26A C27A 136.3(17) . . ?
C25A C26A H26A 111.8 . . ?
C27A C26A H26A 111.8 . . ?
C22A C27A C26A 110.9(17) . . ?
C22A C27A H27A 124.6 . . ?
C26A C27A H27A 124.6 . . ?
C17B C16B C21B 115.8(12) . . ?
C17B C16B P2 119.7(10) . . ?
C21B C16B P2 123.7(9) . . ?
C16B C17B C18B 124.8(11) . . ?
C16B C17B H17B 117.6 . . ?
C18B C17B H17B 117.6 . . ?
C19B C18B C17B 117.9(10) . . ?
C19B C18B H18B 121.1 . . ?
C17B C18B H18B 121.1 . . ?
C18B C19B C20B 119.7(12) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C21B C20B C19B 120.9(12) . . ?
C21B C20B H20B 119.6 . . ?
C19B C20B H20B 119.6 . . ?
C20B C21B C16B 120.2(11) . . ?
C20B C21B H21B 119.9 . . ?
C16B C21B H21B 119.9 . . ?
C23B C22B C27B 117.2(16) . . ?
C23B C22B P2 118.4(11) . . ?
C27B C22B P2 124.4(11) . . ?
C22B C23B C24B 119.4(13) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C25B C24B C23B 116.7(14) . . ?
C25B C24B H24B 121.7 . . ?
C23B C24B H24B 121.7 . . ?
C26B C25B C24B 130.4(15) . . ?
C26B C25B H25B 114.8 . . ?
C24B C25B H25B 114.8 . . ?
C25B C26B C27B 106.1(16) . . ?
C25B C26B H26B 126.9 . . ?
C27B C26B H26B 126.9 . . ?
C22B C27B C26B 129.1(18) . . ?
C22B C27B H27B 115.4 . . ?
C26B C27B H27B 115.5 . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1885484'
loop_
_audit_author_name
_audit_author_address
'Shaodong Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H33 Cl2 N O0 P2 Ru'
_chemical_formula_weight         689.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.1304(14)
_cell_length_b                   9.1192(9)
_cell_length_c                   26.004(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.552(11)
_cell_angle_gamma                90
_cell_volume                     3113.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8824
_cell_measurement_theta_min      2.2334
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.257
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            28070
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.367
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7090
_reflns_number_gt                6079
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7090
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.44928(2) 0.32383(2) 0.11582(2) 0.02955(10) Uani 1 1 d . . . . .
P1 P 0.36240(6) 0.11266(8) 0.13107(3) 0.03128(17) Uani 1 1 d . . . . .
N1 N 0.3859(2) 0.2842(3) -0.00070(11) 0.0496(7) Uani 1 1 d . . . . .
C1 C 0.4093(2) 0.2948(3) 0.04192(12) 0.0365(7) Uani 1 1 d . . . . .
Cl1 Cl 0.92483(15) -0.4267(3) 0.07687(12) 0.1752(11) Uani 1 1 d . . . . .
P2 P 0.57892(6) 0.16593(8) 0.10105(3) 0.03030(17) Uani 1 1 d . . . . .
C2 C 0.5450(3) 0.5131(4) 0.14397(14) 0.0498(9) Uani 1 1 d . . . . .
H2 H 0.6153 0.5167 0.1403 0.060 Uiso 1 1 calc R U . . .
Cl2 Cl 0.79733(13) -0.2169(2) 0.12982(6) 0.1092(5) Uani 1 1 d . . . . .
C3 C 0.4729(3) 0.5653(4) 0.10797(15) 0.0559(10) Uani 1 1 d . . . . .
H3 H 0.4872 0.6080 0.0764 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3741(3) 0.5410(4) 0.12857(13) 0.0508(9) Uani 1 1 d . . . . .
H4 H 0.3125 0.5655 0.1129 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3863(3) 0.4737(4) 0.17674(13) 0.0426(7) Uani 1 1 d . . . . .
H5 H 0.3337 0.4464 0.1985 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5395(3) 0.4041(5) 0.23706(15) 0.0653(11) Uani 1 1 d . . . . .
H6A H 0.5075 0.3149 0.2480 0.098 Uiso 1 1 calc R U . . .
H6B H 0.5302 0.4785 0.2627 0.098 Uiso 1 1 calc R U . . .
H6C H 0.6110 0.3872 0.2324 0.098 Uiso 1 1 calc R U . . .
C7 C 0.4925(3) 0.4539(3) 0.18701(11) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.4163(2) -0.0289(3) 0.08899(11) 0.0357(6) Uani 1 1 d . . . . .
H8A H 0.3906 -0.1247 0.0986 0.043 Uiso 1 1 calc R U . . .
H8B H 0.3968 -0.0101 0.0535 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5327(2) -0.0253(3) 0.09473(12) 0.0380(7) Uani 1 1 d . . . . .
H9A H 0.5634 -0.0706 0.0649 0.046 Uiso 1 1 calc R U . . .
H9B H 0.5531 -0.0811 0.1249 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2243(2) 0.1051(4) 0.11865(12) 0.0394(7) Uani 1 1 d . . . . .
C11 C 0.1781(3) 0.2081(4) 0.08765(15) 0.0504(9) Uani 1 1 d . . . . .
H11 H 0.2164 0.2839 0.0738 0.061 Uiso 1 1 calc R U . . .
C12 C 0.0730(3) 0.1989(5) 0.07689(18) 0.0688(13) Uani 1 1 d . . . . .
H12 H 0.0426 0.2683 0.0555 0.083 Uiso 1 1 calc R U . . .
C13 C 0.0152(3) 0.0901(6) 0.09733(16) 0.0716(14) Uani 1 1 d . . . . .
H13 H -0.0542 0.0848 0.0901 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0602(3) -0.0098(6) 0.12825(16) 0.0725(14) Uani 1 1 d . . . . .
H14 H 0.0205 -0.0828 0.1430 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1643(3) -0.0070(5) 0.13877(15) 0.0585(10) Uani 1 1 d . . . . .
H15 H 0.1939 -0.0795 0.1591 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3714(2) 0.0319(3) 0.19612(11) 0.0342(6) Uani 1 1 d . . . . .
C17 C 0.3558(3) 0.1216(4) 0.23823(12) 0.0457(8) Uani 1 1 d . . . . .
H17 H 0.3383 0.2196 0.2337 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3665(3) 0.0637(5) 0.28731(14) 0.0599(10) Uani 1 1 d . . . . .
H18 H 0.3554 0.1243 0.3155 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3928(3) -0.0785(5) 0.29566(15) 0.0621(11) Uani 1 1 d . . . . .
H19 H 0.4016 -0.1138 0.3290 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4060(3) -0.1691(5) 0.25410(16) 0.0599(11) Uani 1 1 d . . . . .
H20 H 0.4220 -0.2674 0.2594 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3960(3) -0.1163(4) 0.20414(14) 0.0497(8) Uani 1 1 d . . . . .
H21 H 0.4055 -0.1785 0.1763 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6748(2) 0.1637(3) 0.15325(12) 0.0369(7) Uani 1 1 d . . . . .
C23 C 0.6561(3) 0.0920(4) 0.19930(13) 0.0517(9) Uani 1 1 d . . . . .
H23 H 0.5997 0.0311 0.2022 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7214(3) 0.1112(5) 0.24084(15) 0.0647(11) Uani 1 1 d . . . . .
H24 H 0.7061 0.0677 0.2722 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8077(3) 0.1929(5) 0.23660(16) 0.0643(12) Uani 1 1 d . . . . .
H25 H 0.8522 0.2021 0.2645 0.077 Uiso 1 1 calc R U . . .
C26 C 0.8287(3) 0.2619(5) 0.19069(15) 0.0550(9) Uani 1 1 d . . . . .
H26 H 0.8874 0.3183 0.1877 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7629(2) 0.2476(4) 0.14892(13) 0.0459(8) Uani 1 1 d . . . . .
H27 H 0.7776 0.2941 0.1180 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6619(2) 0.1982(3) 0.04600(11) 0.0344(6) Uani 1 1 d . . . . .
C29 C 0.7320(2) 0.0932(4) 0.03042(12) 0.0417(7) Uani 1 1 d . . . . .
H29 H 0.7294 -0.0007 0.0443 0.050 Uiso 1 1 calc R U . . .
C30 C 0.8055(3) 0.1266(4) -0.00537(13) 0.0495(8) Uani 1 1 d . . . . .
H30 H 0.8519 0.0554 -0.0155 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8100(3) 0.2653(5) -0.02596(14) 0.0540(9) Uani 1 1 d . . . . .
H31 H 0.8598 0.2884 -0.0499 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7404(3) 0.3703(4) -0.01106(14) 0.0522(9) Uani 1 1 d . . . . .
H32 H 0.7436 0.4642 -0.0249 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6658(3) 0.3367(4) 0.02450(12) 0.0413(7) Uani 1 1 d . . . . .
H33 H 0.6184 0.4074 0.0339 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8301(7) -0.3080(9) 0.0733(3) 0.162(4) Uani 1 1 d . . . . .
H34A H 0.7702 -0.3595 0.0608 0.194 Uiso 1 1 calc R U . . .
H34B H 0.8473 -0.2347 0.0478 0.194 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 C1 2.005(3) . ?
Ru1 C3 2.233(3) . ?
Ru1 C4 2.239(3) . ?
Ru1 C2 2.253(3) . ?
Ru1 C5 2.256(3) . ?
Ru1 P2 2.2652(8) . ?
Ru1 C7 2.266(3) . ?
Ru1 P1 2.2750(8) . ?
P1 C8 1.838(3) . ?
P1 C10 1.841(3) . ?
P1 C16 1.848(3) . ?
N1 C1 1.151(4) . ?
Cl1 C34 1.651(7) . ?
P2 C28 1.831(3) . ?
P2 C22 1.843(3) . ?
P2 C9 1.853(3) . ?
C2 C3 1.408(5) . ?
C2 C7 1.427(5) . ?
Cl2 C34 1.745(7) . ?
C3 C4 1.425(6) . ?
C4 C5 1.403(5) . ?
C5 C7 1.429(4) . ?
C6 C7 1.505(5) . ?
C8 C9 1.535(4) . ?
C10 C11 1.374(5) . ?
C10 C15 1.395(5) . ?
C11 C12 1.408(5) . ?
C12 C13 1.360(7) . ?
C13 C14 1.348(7) . ?
C14 C15 1.393(5) . ?
C16 C17 1.384(4) . ?
C16 C21 1.404(4) . ?
C17 C18 1.387(5) . ?
C18 C19 1.359(6) . ?
C19 C20 1.373(6) . ?
C20 C21 1.391(5) . ?
C22 C23 1.388(5) . ?
C22 C27 1.392(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.362(6) . ?
C25 C26 1.380(6) . ?
C26 C27 1.388(4) . ?
C28 C33 1.382(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.381(5) . ?
C30 C31 1.375(6) . ?
C31 C32 1.382(5) . ?
C32 C33 1.388(5) . ?

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
C1 Ru1 C3 94.46(13) . . ?
C1 Ru1 C4 98.46(12) . . ?
C3 Ru1 C4 37.17(14) . . ?
C1 Ru1 C2 123.54(13) . . ?
C3 Ru1 C2 36.57(14) . . ?
C4 Ru1 C2 61.28(15) . . ?
C1 Ru1 C5 131.21(12) . . ?
C3 Ru1 C5 61.25(13) . . ?
C4 Ru1 C5 36.37(12) . . ?
C2 Ru1 C5 60.99(12) . . ?
C1 Ru1 P2 86.77(9) . . ?
C3 Ru1 P2 120.40(11) . . ?
C4 Ru1 P2 156.99(11) . . ?
C2 Ru1 P2 97.14(10) . . ?
C5 Ru1 P2 141.78(9) . . ?
C1 Ru1 C7 155.97(12) . . ?
C3 Ru1 C7 61.63(13) . . ?
C4 Ru1 C7 61.52(12) . . ?
C2 Ru1 C7 36.81(12) . . ?
C5 Ru1 C7 36.84(11) . . ?
P2 Ru1 C7 106.78(9) . . ?
C1 Ru1 P1 85.88(9) . . ?
C3 Ru1 P1 157.05(11) . . ?
C4 Ru1 P1 120.04(11) . . ?
C2 Ru1 P1 150.57(10) . . ?
C5 Ru1 P1 101.69(9) . . ?
P2 Ru1 P1 82.55(3) . . ?
C7 Ru1 P1 115.00(9) . . ?
C8 P1 C10 104.70(14) . . ?
C8 P1 C16 104.08(14) . . ?
C10 P1 C16 101.54(14) . . ?
C8 P1 Ru1 107.11(10) . . ?
C10 P1 Ru1 119.73(11) . . ?
C16 P1 Ru1 117.98(10) . . ?
N1 C1 Ru1 177.2(3) . . ?
C28 P2 C22 99.80(14) . . ?
C28 P2 C9 106.18(14) . . ?
C22 P2 C9 106.01(14) . . ?
C28 P2 Ru1 118.95(10) . . ?
C22 P2 Ru1 113.04(10) . . ?
C9 P2 Ru1 111.55(10) . . ?
C3 C2 C7 108.8(3) . . ?
C3 C2 Ru1 70.9(2) . . ?
C7 C2 Ru1 72.08(17) . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 Ru1 72.5(2) . . ?
C4 C3 Ru1 71.64(19) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Ru1 72.46(18) . . ?
C3 C4 Ru1 71.19(19) . . ?
C4 C5 C7 108.9(3) . . ?
C4 C5 Ru1 71.17(18) . . ?
C7 C5 Ru1 71.97(17) . . ?
C2 C7 C5 106.5(3) . . ?
C2 C7 C6 126.5(3) . . ?
C5 C7 C6 126.3(3) . . ?
C2 C7 Ru1 71.11(17) . . ?
C5 C7 Ru1 71.19(17) . . ?
C6 C7 Ru1 130.2(2) . . ?
C9 C8 P1 108.43(19) . . ?
C8 C9 P2 110.7(2) . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 P1 120.4(3) . . ?
C15 C10 P1 121.3(3) . . ?
C10 C11 C12 120.1(4) . . ?
C13 C12 C11 121.0(4) . . ?
C14 C13 C12 118.9(4) . . ?
C13 C14 C15 121.9(4) . . ?
C14 C15 C10 119.8(4) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 P1 118.7(2) . . ?
C21 C16 P1 122.1(3) . . ?
C16 C17 C18 119.2(3) . . ?
C19 C18 C17 122.2(4) . . ?
C18 C19 C20 118.9(3) . . ?
C19 C20 C21 121.0(4) . . ?
C20 C21 C16 119.5(4) . . ?
C23 C22 C27 118.9(3) . . ?
C23 C22 P2 121.0(3) . . ?
C27 C22 P2 119.8(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 121.1(4) . . ?
C24 C25 C26 119.5(4) . . ?
C25 C26 C27 120.4(4) . . ?
C26 C27 C22 120.0(3) . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 P2 119.2(2) . . ?
C29 C28 P2 121.1(2) . . ?
C30 C29 C28 120.8(3) . . ?
C31 C30 C29 119.9(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 C33 120.5(4) . . ?
C28 C33 C32 120.0(3) . . ?
Cl1 C34 Cl2 117.2(4) . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3


_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1885485'
loop_
_audit_author_name
_audit_author_address
'Shaodong Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_a                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: Due to the crystals had voids, the crystallographic refinement was completed using SQUEEZE/PLATON  and the details from sqf file has been attacched to the CIF
;
# Added during the CSD deposition process: ??? 19 ?? 2019 06:53 ??
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100.60 H103.20 Cl1.20 F12 N10 P6 Ru4'
_chemical_formula_weight         2312.97

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   28.640(6)
_cell_length_b                   22.121(4)
_cell_length_c                   21.051(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.458(3)
_cell_angle_gamma                90
_cell_volume                     11377(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13478
_cell_measurement_theta_min      2.1619
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       pyramid
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             4685
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.312
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            38575
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9979
_reflns_number_gt                7933
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0050P)²+112.2112P]
 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         9979
_refine_ls_number_parameters     767
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_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
Ru2 Ru 0.12943(2) 0.26212(2) 0.06989(2) 0.04497(13) Uani 1 1 d . . . . .
Ru1 Ru 0.02428(2) 0.25568(2) 0.22014(2) 0.04113(12) Uani 1 1 d . . . . .
P1 P 0.09201(6) 0.17355(7) 0.01152(8) 0.0545(4) Uani 1 1 d . . . . .
P2 P 0.19250(6) 0.20070(7) 0.16116(8) 0.0476(3) Uani 1 1 d . . . . .
N1 N 0.06963(18) 0.2548(2) 0.1589(2) 0.0511(11) Uani 1 1 d . . . . .
N2 N 0.08129(16) 0.20120(19) 0.3039(2) 0.0438(10) Uani 1 1 d . . . . .
N3 N 0.06557(18) 0.3305(2) 0.2799(2) 0.0479(10) Uani 1 1 d . . . . .
N4 N -0.03550(18) 0.3101(2) 0.1405(2) 0.0488(11) Uani 1 1 d . . . . .
N5 N -0.01857(17) 0.17983(18) 0.1632(2) 0.0428(10) Uani 1 1 d . . . . .
C1 C 0.0901(2) 0.2560(2) 0.1258(2) 0.0414(11) Uani 1 1 d . . . . .
C14 C 0.1210(3) 0.1092(3) 0.0769(3) 0.0656(16) Uani 1 1 d . . . . .
H14A H 0.0915 0.0841 0.0719 0.079 Uiso 1 1 calc R U . . .
H14B H 0.1434 0.0848 0.0648 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1563(2) 0.1320(3) 0.1586(3) 0.0557(14) Uani 1 1 d . . . . .
H15A H 0.1824 0.1011 0.1892 0.067 Uiso 1 1 calc R U . . .
H15B H 0.1330 0.1402 0.1783 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2513(2) 0.1746(3) 0.1572(3) 0.0593(15) Uani 1 1 d . . . . .
C17 C 0.2608(3) 0.1132(3) 0.1509(4) 0.0779(19) Uani 1 1 d . . . . .
H17A H 0.2367 0.0841 0.1490 0.093 Uiso 1 1 calc R U . . .
C18 C 0.3065(3) 0.0958(4) 0.1474(4) 0.094(2) Uani 1 1 d . . . . .
H18A H 0.3121 0.0551 0.1424 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3430(4) 0.1379(4) 0.1513(5) 0.101(3) Uani 1 1 d . U . . .
H19A H 0.3732 0.1257 0.1489 0.121 Uiso 1 1 calc R U . . .
C20 C 0.3352(4) 0.1980(4) 0.1588(5) 0.111(3) Uani 1 1 d . . . . .
H20A H 0.3605 0.2264 0.1629 0.133 Uiso 1 1 calc R U . . .
C21 C 0.2885(3) 0.2167(3) 0.1604(4) 0.080(2) Uani 1 1 d . . . . .
H21A H 0.2827 0.2577 0.1636 0.095 Uiso 1 1 calc R U . . .
C22 C 0.2269(2) 0.2264(3) 0.2581(3) 0.0523(13) Uani 1 1 d . . . . .
C23 C 0.2587(3) 0.1862(3) 0.3161(3) 0.0734(18) Uani 1 1 d . . . . .
H23A H 0.2626 0.1463 0.3060 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2845(3) 0.2066(4) 0.3894(4) 0.091(2) Uani 1 1 d . . . . .
H24A H 0.3044 0.1796 0.4283 0.109 Uiso 1 1 calc R U . . .
C25 C 0.2809(3) 0.2657(4) 0.4048(4) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.2989 0.2788 0.4539 0.113 Uiso 1 1 calc R U . . .
C26 C 0.2507(3) 0.3062(4) 0.3476(4) 0.086(2) Uani 1 1 d . . . . .
H26A H 0.2481 0.3464 0.3582 0.103 Uiso 1 1 calc R U . . .
C27 C 0.2241(2) 0.2862(3) 0.2740(3) 0.0624(15) Uani 1 1 d . . . . .
H27A H 0.2044 0.3135 0.2354 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1691(3) 0.3071(3) 0.0151(4) 0.0702(18) Uani 1 1 d . . . . .
H28A H 0.1948 0.2886 0.0035 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1115(3) 0.3107(3) -0.0326(4) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.0904 0.2944 -0.0833 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0896(3) 0.3445(3) 0.0028(4) 0.0691(17) Uani 1 1 d . . . . .
H30A H 0.0512 0.3562 -0.0189 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1342(3) 0.3640(3) 0.0717(4) 0.0708(18) Uani 1 1 d . . . . .
H31A H 0.1321 0.3908 0.1073 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1824(3) 0.3410(3) 0.0784(4) 0.0684(17) Uani 1 1 d . . . . .
H32A H 0.2196 0.3487 0.1202 0.082 Uiso 1 1 calc R U . . .
C33 C 0.1381(2) 0.2016(3) 0.3224(3) 0.0634(16) Uani 1 1 d . . . . .
H33A H 0.1622 0.1965 0.3751 0.095 Uiso 1 1 calc R U . . .
H33B H 0.1459 0.2394 0.3073 0.095 Uiso 1 1 calc R U . . .
H33C H 0.1437 0.1690 0.2968 0.095 Uiso 1 1 calc R U . . .
C34 C 0.0907(3) 0.3721(3) 0.2519(3) 0.0665(17) Uani 1 1 d . . . . .
H34A H 0.0984 0.4100 0.2778 0.100 Uiso 1 1 calc R U . . .
H34B H 0.0660 0.3787 0.1996 0.100 Uiso 1 1 calc R U . . .
H34C H 0.1242 0.3549 0.2600 0.100 Uiso 1 1 calc R U . . .
C35 C -0.0450(3) 0.3135(3) 0.0646(3) 0.0704(18) Uani 1 1 d . . . . .
H35A H -0.0810 0.3292 0.0312 0.106 Uiso 1 1 calc R U . . .
H35B H -0.0420 0.2738 0.0487 0.106 Uiso 1 1 calc R U . . .
H35C H -0.0182 0.3396 0.0647 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0674(2) 0.3428(2) 0.1566(3) 0.0485(12) Uani 1 1 d . . . . .
C43 C 0.0059(2) 0.1365(3) 0.1358(3) 0.0610(15) Uani 1 1 d . . . . .
H43A H -0.0137 0.0989 0.1240 0.091 Uiso 1 1 calc R U . . .
H43B H 0.0435 0.1298 0.1736 0.091 Uiso 1 1 calc R U . . .
H43C H 0.0037 0.1524 0.0919 0.091 Uiso 1 1 calc R U . . .
C44 C -0.0663(2) 0.1679(2) 0.1571(3) 0.0450(12) Uani 1 1 d . . . . .
C45 C -0.1020(2) 0.1176(2) 0.1085(3) 0.0520(13) Uani 1 1 d . . . . .
C46 C -0.1215(3) 0.1183(3) 0.0327(3) 0.0676(17) Uani 1 1 d . . . . .
H46A H -0.1125 0.1500 0.0119 0.081 Uiso 1 1 calc R U . . .
C47 C -0.1547(3) 0.0710(4) -0.0122(4) 0.088(2) Uani 1 1 d . . . . .
H47A H -0.1676 0.0710 -0.0629 0.106 Uiso 1 1 calc R U . . .
C48 C -0.1681(3) 0.0250(4) 0.0181(6) 0.098(3) Uani 1 1 d . . . . .
H48A H -0.1903 -0.0062 -0.0122 0.118 Uiso 1 1 calc R U . . .
C49 C -0.1492(3) 0.0243(3) 0.0927(5) 0.099(3) Uani 1 1 d . . . . .
H49A H -0.1585 -0.0072 0.1132 0.119 Uiso 1 1 calc R U . . .
C50 C -0.1163(3) 0.0706(3) 0.1370(4) 0.0770(19) Uani 1 1 d . . . . .
H50A H -0.1035 0.0699 0.1877 0.092 Uiso 1 1 calc R U . . .
P3A P 0.26794(9) 0.47022(8) 0.23247(10) 0.0795(6) Uani 0.5 1 d D . P A 1
F1A F 0.3216(5) 0.4948(10) 0.2378(10) 0.143(4) Uani 0.5 1 d D . P A 1
F2A F 0.2941(8) 0.4835(9) 0.3172(5) 0.115(5) Uani 0.5 1 d D . P A 1
F3A F 0.2424(8) 0.460(2) 0.1460(7) 0.123(5) Uani 0.5 1 d D . P A 1
F4A F 0.2897(7) 0.4035(5) 0.245(2) 0.108(7) Uani 0.5 1 d D . P A 1
F5A F 0.2137(5) 0.4460(8) 0.2256(11) 0.128(7) Uani 0.5 1 d D . P A 1
F6A F 0.2435(11) 0.5358(6) 0.219(3) 0.136(6) Uani 0.5 1 d D . P A 1
C2A C 0.1009(11) 0.1531(15) -0.0597(17) 0.073(9) Uani 0.5 1 d D . P B 1
C3A C 0.1536(12) 0.1510(14) -0.0461(18) 0.073(10) Uani 0.5 1 d D . P B 1
H3AA H 0.1817 0.1592 0.0024 0.088 Uiso 0.5 1 calc R U P B 1
C4A C 0.1689(14) 0.1379(16) -0.0976(14) 0.063(9) Uani 0.5 1 d D . P B 1
H4AA H 0.2062 0.1369 -0.0805 0.075 Uiso 0.5 1 calc R U P B 1
C5A C 0.1328(9) 0.1263(15) -0.1722(14) 0.069(7) Uani 0.5 1 d D . P B 1
H5AA H 0.1426 0.1193 -0.2073 0.083 Uiso 0.5 1 calc R U P B 1
C6A C 0.0797(9) 0.1269(8) -0.1866(12) 0.086(4) Uani 0.5 1 d D . P B 1
H6AA H 0.0516 0.1173 -0.2346 0.104 Uiso 0.5 1 calc R U P B 1
C7A C 0.0655(15) 0.1407(14) -0.1345(15) 0.088(8) Uani 0.5 1 d D . P B 1
H7AA H 0.0283 0.1416 -0.1516 0.105 Uiso 0.5 1 calc R U P B 1
C8A C 0.0133(11) 0.1722(9) -0.0419(17) 0.053(4) Uani 0.5 1 d D . P B 1
C9A C -0.0120(9) 0.1160(13) -0.0653(16) 0.085(6) Uani 0.5 1 d D . P B 1
H9AA H 0.0090 0.0810 -0.0528 0.102 Uiso 0.5 1 calc R U P B 1
C10A C -0.0689(8) 0.1127(8) -0.1076(13) 0.081(4) Uani 0.5 1 d D . P B 1
H10A H -0.0863 0.0755 -0.1242 0.097 Uiso 0.5 1 calc R U P B 1
C11A C -0.0993(8) 0.1653(6) -0.1247(12) 0.077(4) Uani 0.5 1 d D . P B 1
H11A H -0.1373 0.1635 -0.1518 0.093 Uiso 0.5 1 calc R U P B 1
C12A C -0.0734(9) 0.2205(7) -0.1018(13) 0.077(4) Uani 0.5 1 d D . P B 1
H12A H -0.0944 0.2556 -0.1152 0.092 Uiso 0.5 1 calc R U P B 1
C13A C -0.0167(9) 0.2250(11) -0.059(2) 0.071(7) Uani 0.5 1 d D . P B 1
H13A H 0.0004 0.2623 -0.0430 0.085 Uiso 0.5 1 calc R U P B 1
C37A C -0.0972(7) 0.3980(8) 0.1106(12) 0.045(4) Uani 0.5 1 d D . P C 1
C38A C -0.1534(6) 0.3942(8) 0.0652(10) 0.073(4) Uani 0.5 1 d D . P C 1
H38A H -0.1711 0.3592 0.0660 0.088 Uiso 0.5 1 calc R U P C 1
C39A C -0.1845(8) 0.4420(8) 0.0178(12) 0.109(5) Uani 0.5 1 d D . P C 1
H39A H -0.2223 0.4392 -0.0132 0.130 Uiso 0.5 1 calc R U P C 1
C40A C -0.1563(7) 0.4937(8) 0.0190(11) 0.094(4) Uani 0.5 1 d D . P C 1
H40A H -0.1758 0.5254 -0.0130 0.113 Uiso 0.5 1 calc R U P C 1
C41A C -0.1000(7) 0.4994(8) 0.0668(12) 0.113(5) Uani 0.5 1 d D . P C 1
H41A H -0.0824 0.5357 0.0700 0.136 Uiso 0.5 1 calc R U P C 1
C42A C -0.0706(7) 0.4499(7) 0.1096(11) 0.079(5) Uani 0.5 1 d D . P C 1
H42A H -0.0326 0.4516 0.1379 0.094 Uiso 0.5 1 calc R U P C 1
Cl2A Cl 0.0634(10) 0.5012(12) 0.1235(12) 0.119(5) Uani 0.15 1 d D . P D 1
C51A C 0.1081(15) 0.5533(12) 0.122(3) 0.068(9) Uani 0.15 1 d D . P D 1
H51G H 0.1109 0.5477 0.0787 0.081 Uiso 0.15 1 calc R U P D 1
H51F H 0.1443 0.5494 0.1665 0.081 Uiso 0.15 1 calc R U P D 1
Cl1A Cl 0.0806(6) 0.6220(10) 0.1202(12) 0.081(3) Uani 0.15 1 d D U P D 1
P3B P 0.26794(9) 0.47022(8) 0.23247(10) 0.0795(6) Uani 0.5 1 d D . P E 2
F1B F 0.3295(4) 0.4896(10) 0.2649(10) 0.143(4) Uani 0.5 1 d D U P E 2
F2B F 0.2751(9) 0.4802(15) 0.3102(7) 0.202(13) Uani 0.5 1 d D . P E 2
F3B F 0.2639(8) 0.457(2) 0.1554(8) 0.123(5) Uani 0.5 1 d D U P E 2
F4B F 0.2867(10) 0.4027(5) 0.256(2) 0.139(11) Uani 0.5 1 d D . P E 2
F5B F 0.2073(4) 0.4499(8) 0.1974(11) 0.141(8) Uani 0.5 1 d D U P E 2
F6B F 0.2486(11) 0.5371(6) 0.208(3) 0.136(6) Uani 0.5 1 d D U P E 2
C2B C 0.1107(10) 0.1578(11) -0.0615(14) 0.041(4) Uani 0.5 1 d D U P B 2
C3B C 0.1635(10) 0.1438(12) -0.042(2) 0.049(6) Uani 0.5 1 d D . P B 2
H3BA H 0.1900 0.1399 0.0078 0.059 Uiso 0.5 1 calc R U P B 2
C4B C 0.1792(16) 0.1353(18) -0.0946(17) 0.077(11) Uani 0.5 1 d D . P B 2
H4BA H 0.2144 0.1250 -0.0823 0.092 Uiso 0.5 1 calc R U P B 2
C5B C 0.1359(10) 0.1442(15) -0.166(2) 0.101(13) Uani 0.5 1 d D . P B 2
H5BA H 0.1441 0.1400 -0.2036 0.121 Uiso 0.5 1 calc R U P B 2
C6B C 0.0820(9) 0.1584(8) -0.1907(11) 0.086(4) Uani 0.5 1 d D U P B 2
H6BA H 0.0556 0.1627 -0.2410 0.104 Uiso 0.5 1 calc R U P B 2
C7B C 0.0699(14) 0.1658(14) -0.1354(13) 0.088(8) Uani 0.5 1 d D . P B 2
H7BA H 0.0346 0.1761 -0.1479 0.105 Uiso 0.5 1 calc R U P B 2
C8B C 0.0222(11) 0.1564(9) -0.0332(17) 0.053(4) Uani 0.5 1 d D U P B 2
C9B C -0.0016(9) 0.0997(13) -0.0560(17) 0.085(6) Uani 0.5 1 d D . P B 2
H9BA H 0.0215 0.0665 -0.0436 0.102 Uiso 0.5 1 calc R U P B 2
C10B C -0.0578(8) 0.0891(8) -0.0961(13) 0.081(4) Uani 0.5 1 d D U P B 2
H10B H -0.0717 0.0501 -0.1092 0.097 Uiso 0.5 1 calc R U P B 2
C11B C -0.0923(8) 0.1387(6) -0.1159(12) 0.077(4) Uani 0.5 1 d D U P B 2
H11B H -0.1300 0.1334 -0.1449 0.093 Uiso 0.5 1 calc R U P B 2
C12B C -0.0709(9) 0.1957(7) -0.0928(13) 0.077(4) Uani 0.5 1 d D U P B 2
H12B H -0.0941 0.2286 -0.1040 0.092 Uiso 0.5 1 calc R U P B 2
C13B C -0.0144(8) 0.2040(10) -0.0525(18) 0.059(6) Uani 0.5 1 d D . P B 2
H13B H -0.0006 0.2429 -0.0379 0.071 Uiso 0.5 1 calc R U P B 2
C37B C -0.1092(7) 0.3840(9) 0.1038(14) 0.049(5) Uani 0.5 1 d D U P C 2
C38B C -0.1649(6) 0.3742(8) 0.0691(10) 0.073(4) Uani 0.5 1 d D U P C 2
H38B H -0.1774 0.3384 0.0784 0.088 Uiso 0.5 1 calc R U P C 2
C39B C -0.2032(8) 0.4169(7) 0.0203(11) 0.109(5) Uani 0.5 1 d D U P C 2
H39B H -0.2407 0.4105 -0.0035 0.130 Uiso 0.5 1 calc R U P C 2
C40B C -0.1812(7) 0.4699(9) 0.0100(11) 0.094(4) Uani 0.5 1 d D U P C 2
H40B H -0.2059 0.4983 -0.0230 0.113 Uiso 0.5 1 calc R U P C 2
C41B C -0.1259(7) 0.4842(9) 0.0440(13) 0.113(5) Uani 0.5 1 d D U P C 2
H41B H -0.1132 0.5207 0.0368 0.136 Uiso 0.5 1 calc R U P C 2
C42B C -0.0913(8) 0.4382(9) 0.0902(12) 0.087(7) Uani 0.5 1 d D U P C 2
H42B H -0.0538 0.4443 0.1135 0.105 Uiso 0.5 1 calc R U P C 2
Cl2B Cl 0.0502(10) 0.5023(12) 0.0792(12) 0.119(5) Uani 0.15 1 d D U P F 2
C51B C 0.1041(15) 0.5462(12) 0.1441(19) 0.068(9) Uani 0.15 1 d D U P F 2
H51D H 0.1062 0.5421 0.1914 0.081 Uiso 0.15 1 calc R U P F 2
H51E H 0.1377 0.5298 0.1505 0.081 Uiso 0.15 1 calc R U P F 2
Cl1B Cl 0.1018(6) 0.6216(10) 0.1247(12) 0.081(3) Uani 0.15 1 d D U P F 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
Ru2 C1 2.013(5) . ?
Ru2 C29 2.217(6) . ?
Ru2 C30 2.222(6) . ?
Ru2 C28 2.230(6) . ?
Ru2 C31 2.258(6) . ?
Ru2 C32 2.257(6) . ?
Ru2 P1 2.2632(16) . ?
Ru2 P2 2.2756(15) . ?
Ru1 N3 2.041(4) . ?
Ru1 N4 2.048(4) . ?
Ru1 N5 2.055(4) . ?
Ru1 N2 2.055(4) . ?
Ru1 N1 2.259(4) . ?
Ru1 Ru1 2.3105(8) 2 ?
P1 C2A 1.71(3) . ?
P1 C8B 1.75(3) . ?
P1 C14 1.849(6) . ?
P1 C2B 1.90(3) . ?
P1 C8A 1.92(3) . ?
P2 C16 1.824(6) . ?
P2 C15 1.825(5) . ?
P2 C22 1.834(5) . ?
N1 C1 1.121(6) . ?
N2 C44 1.330(6) 2 ?
N2 C33 1.464(6) . ?
N3 C36 1.338(6) 2 ?
N3 C34 1.469(6) . ?
N4 C36 1.339(6) . ?
N4 C35 1.476(6) . ?
N5 C44 1.331(6) . ?
N5 C43 1.470(6) . ?
C14 C15 1.554(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.391(9) . ?
C16 C17 1.403(9) . ?
C17 C18 1.403(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.369(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.416(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.378(8) . ?
C22 C23 1.396(8) . ?
C23 C24 1.392(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.362(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.383(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.394(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C32 1.397(9) . ?
C28 C29 1.416(9) . ?
C28 H28A 0.9800 . ?
C29 C30 1.413(9) . ?
C29 H29A 0.9800 . ?
C30 C31 1.409(9) . ?
C30 H30A 0.9800 . ?
C31 C32 1.408(9) . ?
C31 H31A 0.9800 . ?
C32 H32A 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N3 1.338(6) 2 ?
C36 C37B 1.45(2) . ?
C36 C37A 1.516(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N2 1.330(6) 2 ?
C44 C45 1.497(7) . ?
C45 C50 1.367(8) . ?
C45 C46 1.389(8) . ?
C46 C47 1.398(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.357(11) . ?
C47 H47A 0.9300 . ?
C48 C49 1.369(11) . ?
C48 H48A 0.9300 . ?
C49 C50 1.374(9) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
P3A F2A 1.560(8) . ?
P3A F6A 1.572(9) . ?
P3A F4A 1.570(8) . ?
P3A F1A 1.578(8) . ?
P3A F5A 1.576(8) . ?
P3A F3A 1.586(8) . ?
C2A C3A 1.382(10) . ?
C2A C7A 1.384(10) . ?
C3A C4A 1.398(9) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.380(10) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.387(10) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.387(9) . ?
C6A H6AA 0.9300 . ?
C7A H7AA 0.9300 . ?
C8A C13A 1.382(10) . ?
C8A C9A 1.392(9) . ?
C9A C10A 1.393(9) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.384(9) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.378(9) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.389(10) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C37A C38A 1.379(9) . ?
C37A C42A 1.385(10) . ?
C38A C39A 1.408(10) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.392(10) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.392(10) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.389(9) . ?
C41A H41A 0.9300 . ?
C42A H42A 0.9300 . ?
Cl2A C51A 1.732(19) . ?
C51A Cl1A 1.702(19) . ?
C51A H51G 0.9700 . ?
C51A H51F 0.9700 . ?
C2B C3B 1.382(10) . ?
C2B C7B 1.386(10) . ?
C3B C4B 1.398(10) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.381(10) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.387(10) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.388(9) . ?
C6B H6BA 0.9300 . ?
C7B H7BA 0.9300 . ?
C8B C13B 1.388(10) . ?
C8B C9B 1.389(9) . ?
C9B C10B 1.391(10) . ?
C9B H9BA 0.9300 . ?
C10B C11B 1.387(9) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.375(9) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.392(9) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C37B C38B 1.384(9) . ?
C37B C42B 1.391(10) . ?
C38B C39B 1.406(9) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.400(10) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.392(10) . ?
C40B H40B 0.9300 . ?
C41B C42B 1.398(10) . ?
C41B H41B 0.9300 . ?
C42B H42B 0.9300 . ?
Cl2B C51B 1.729(19) . ?
C51B Cl1B 1.711(19) . ?
C51B H51D 0.9700 . ?
C51B H51E 0.9700 . ?

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
C1 Ru2 C29 133.3(2) . . ?
C1 Ru2 C30 99.7(2) . . ?
C29 Ru2 C30 37.1(2) . . ?
C1 Ru2 C28 157.4(2) . . ?
C29 Ru2 C28 37.1(2) . . ?
C30 Ru2 C28 62.4(2) . . ?
C1 Ru2 C31 96.0(2) . . ?
C29 Ru2 C31 60.9(3) . . ?
C30 Ru2 C31 36.7(2) . . ?
C28 Ru2 C31 61.4(2) . . ?
C1 Ru2 C32 124.3(2) . . ?
C29 Ru2 C32 60.5(3) . . ?
C30 Ru2 C32 61.1(2) . . ?
C28 Ru2 C32 36.3(2) . . ?
C31 Ru2 C32 36.3(2) . . ?
C1 Ru2 P1 90.45(15) . . ?
C29 Ru2 P1 95.0(2) . . ?
C30 Ru2 P1 115.13(19) . . ?
C28 Ru2 P1 109.29(18) . . ?
C31 Ru2 P1 151.75(19) . . ?
C32 Ru2 P1 145.16(17) . . ?
C1 Ru2 P2 84.58(14) . . ?
C29 Ru2 P2 142.2(2) . . ?
C30 Ru2 P2 160.81(19) . . ?
C28 Ru2 P2 108.00(19) . . ?
C31 Ru2 P2 124.59(19) . . ?
C32 Ru2 P2 100.96(18) . . ?
P1 Ru2 P2 83.33(6) . . ?
N3 Ru1 N4 89.73(18) . . ?
N3 Ru1 N5 177.44(15) . . ?
N4 Ru1 N5 90.76(17) . . ?
N3 Ru1 N2 90.07(17) . . ?
N4 Ru1 N2 175.93(15) . . ?
N5 Ru1 N2 89.26(17) . . ?
N3 Ru1 N1 92.18(16) . . ?
N4 Ru1 N1 91.27(16) . . ?
N5 Ru1 N1 90.32(16) . . ?
N2 Ru1 N1 92.80(15) . . ?
N3 Ru1 Ru1 89.11(11) . 2 ?
N4 Ru1 Ru1 87.80(11) . 2 ?
N5 Ru1 Ru1 88.39(10) . 2 ?
N2 Ru1 Ru1 88.13(11) . 2 ?
N1 Ru1 Ru1 178.41(12) . 2 ?
C2A P1 C14 103.7(12) . . ?
C8B P1 C14 100.1(8) . . ?
C8B P1 C2B 104.4(14) . . ?
C14 P1 C2B 104.7(8) . . ?
C2A P1 C8A 98.5(14) . . ?
C14 P1 C8A 110.9(8) . . ?
C2A P1 Ru2 117.4(10) . . ?
C8B P1 Ru2 124.3(7) . . ?
C14 P1 Ru2 111.1(2) . . ?
C2B P1 Ru2 110.1(7) . . ?
C8A P1 Ru2 114.2(7) . . ?
C16 P2 C15 105.0(3) . . ?
C16 P2 C22 100.2(3) . . ?
C15 P2 C22 104.9(2) . . ?
C16 P2 Ru2 119.75(18) . . ?
C15 P2 Ru2 106.5(2) . . ?
C22 P2 Ru2 118.9(2) . . ?
C1 N1 Ru1 176.6(4) . . ?
C44 N2 C33 120.8(4) 2 . ?
C44 N2 Ru1 119.1(3) 2 . ?
C33 N2 Ru1 120.0(3) . . ?
C36 N3 C34 120.1(5) 2 . ?
C36 N3 Ru1 119.2(4) 2 . ?
C34 N3 Ru1 120.6(3) . . ?
C36 N4 C35 118.8(4) . . ?
C36 N4 Ru1 120.0(3) . . ?
C35 N4 Ru1 121.2(3) . . ?
C44 N5 C43 120.5(4) . . ?
C44 N5 Ru1 119.2(3) . . ?
C43 N5 Ru1 120.0(3) . . ?
N1 C1 Ru2 176.8(5) . . ?
C15 C14 P1 110.8(4) . . ?
C15 C14 H14A 109.5 . . ?
P1 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
P1 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 P2 109.5(4) . . ?
C14 C15 H15A 109.8 . . ?
P2 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
P2 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C21 C16 C17 118.2(6) . . ?
C21 C16 P2 119.2(5) . . ?
C17 C16 P2 122.7(5) . . ?
C16 C17 C18 120.2(7) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.1(8) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C16 C21 C20 120.7(7) . . ?
C16 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C27 C22 C23 119.6(6) . . ?
C27 C22 P2 120.1(4) . . ?
C23 C22 P2 120.2(5) . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C27 119.6(7) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C22 C27 C26 120.4(6) . . ?
C22 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C32 C28 C29 106.5(6) . . ?
C32 C28 Ru2 72.9(3) . . ?
C29 C28 Ru2 70.9(3) . . ?
C32 C28 H28A 126.6 . . ?
C29 C28 H28A 126.6 . . ?
Ru2 C28 H28A 126.6 . . ?
C30 C29 C28 109.1(6) . . ?
C30 C29 Ru2 71.6(3) . . ?
C28 C29 Ru2 71.9(3) . . ?
C30 C29 H29A 125.4 . . ?
C28 C29 H29A 125.4 . . ?
Ru2 C29 H29A 125.4 . . ?
C29 C30 C31 107.0(6) . . ?
C29 C30 Ru2 71.3(4) . . ?
C31 C30 Ru2 73.1(4) . . ?
C29 C30 H30A 126.3 . . ?
C31 C30 H30A 126.3 . . ?
Ru2 C30 H30A 126.3 . . ?
C32 C31 C30 107.8(6) . . ?
C32 C31 Ru2 71.8(4) . . ?
C30 C31 Ru2 70.3(4) . . ?
C32 C31 H31A 126.0 . . ?
C30 C31 H31A 126.0 . . ?
Ru2 C31 H31A 126.0 . . ?
C28 C32 C31 109.5(6) . . ?
C28 C32 Ru2 70.8(3) . . ?
C31 C32 Ru2 71.9(4) . . ?
C28 C32 H32A 125.3 . . ?
C31 C32 H32A 125.3 . . ?
Ru2 C32 H32A 125.3 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 N3 117.9(5) . 2 ?
N4 C36 C37B 122.8(11) . . ?
N3 C36 C37B 118.7(11) 2 . ?
N4 C36 C37A 120.2(10) . . ?
N3 C36 C37A 121.2(10) 2 . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 N2 118.5(5) . 2 ?
N5 C44 C45 120.9(4) . . ?
N2 C44 C45 120.6(5) 2 . ?
C50 C45 C46 118.7(6) . . ?
C50 C45 C44 121.4(5) . . ?
C46 C45 C44 119.9(5) . . ?
C45 C46 C47 119.4(7) . . ?
C45 C46 H46A 120.3 . . ?
C47 C46 H46A 120.3 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C49 C48 C47 120.5(7) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C48 C49 C50 119.4(8) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
C45 C50 C49 121.7(7) . . ?
C45 C50 H50A 119.2 . . ?
C49 C50 H50A 119.2 . . ?
F2A P3A F6A 86(2) . . ?
F2A P3A F4A 94.3(15) . . ?
F6A P3A F4A 177.3(9) . . ?
F2A P3A F1A 89.2(7) . . ?
F6A P3A F1A 91.2(8) . . ?
F4A P3A F1A 91.4(8) . . ?
F2A P3A F5A 91.8(8) . . ?
F6A P3A F5A 88.4(8) . . ?
F4A P3A F5A 89.0(8) . . ?
F1A P3A F5A 178.9(9) . . ?
F2A P3A F3A 177.4(15) . . ?
F6A P3A F3A 92(3) . . ?
F4A P3A F3A 87(2) . . ?
F1A P3A F3A 88.9(7) . . ?
F5A P3A F3A 90.1(7) . . ?
C3A C2A C7A 107(3) . . ?
C3A C2A P1 118(2) . . ?
C7A C2A P1 134(2) . . ?
C2A C3A C4A 127(3) . . ?
C2A C3A H3AA 116.6 . . ?
C4A C3A H3AA 116.6 . . ?
C5A C4A C3A 125(3) . . ?
C5A C4A H4AA 117.7 . . ?
C3A C4A H4AA 117.7 . . ?
C4A C5A C6A 109(3) . . ?
C4A C5A H5AA 125.3 . . ?
C6A C5A H5AA 125.3 . . ?
C7A C6A C5A 125(3) . . ?
C7A C6A H6AA 117.7 . . ?
C5A C6A H6AA 117.7 . . ?
C2A C7A C6A 127(3) . . ?
C2A C7A H7AA 116.5 . . ?
C6A C7A H7AA 116.5 . . ?
C13A C8A C9A 122(3) . . ?
C13A C8A P1 121.3(18) . . ?
C9A C8A P1 117.1(17) . . ?
C8A C9A C10A 120(3) . . ?
C8A C9A H9AA 120.2 . . ?
C10A C9A H9AA 120.2 . . ?
C11A C10A C9A 119(2) . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C12A C11A C10A 120.3(18) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C11A C12A C13A 121(2) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C8A C13A C12A 118(2) . . ?
C8A C13A H13A 121.1 . . ?
C12A C13A H13A 121.1 . . ?
C38A C37A C42A 119.5(16) . . ?
C38A C37A C36 117.2(12) . . ?
C42A C37A C36 123.2(12) . . ?
C37A C38A C39A 121.5(16) . . ?
C37A C38A H38A 119.2 . . ?
C39A C38A H38A 119.2 . . ?
C40A C39A C38A 117.3(18) . . ?
C40A C39A H39A 121.4 . . ?
C38A C39A H39A 121.4 . . ?
C39A C40A C41A 122.0(18) . . ?
C39A C40A H40A 119.0 . . ?
C41A C40A H40A 119.0 . . ?
C42A C41A C40A 118.6(17) . . ?
C42A C41A H41A 120.7 . . ?
C40A C41A H41A 120.7 . . ?
C37A C42A C41A 120.8(16) . . ?
C37A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
Cl2A C51A Cl1A 105(2) . . ?
Cl2A C51A H51G 110.8 . . ?
Cl1A C51A H51G 110.8 . . ?
Cl2A C51A H51F 110.8 . . ?
Cl1A C51A H51F 110.8 . . ?
H51G C51A H51F 108.8 . . ?
C3B C2B C7B 121(3) . . ?
C3B C2B P1 122(2) . . ?
C7B C2B P1 117.1(17) . . ?
C2B C3B C4B 124(3) . . ?
C2B C3B H3BA 118.2 . . ?
C4B C3B H3BA 118.2 . . ?
C5B C4B C3B 112(4) . . ?
C5B C4B H4BA 124.2 . . ?
C3B C4B H4BA 124.2 . . ?
C4B C5B C6B 129(3) . . ?
C4B C5B H5BA 115.6 . . ?
C6B C5B H5BA 115.6 . . ?
C7B C6B C5B 116(3) . . ?
C7B C6B H6BA 122.1 . . ?
C5B C6B H6BA 122.1 . . ?
C2B C7B C6B 120(3) . . ?
C2B C7B H7BA 120.2 . . ?
C6B C7B H7BA 120.2 . . ?
C13B C8B C9B 115(3) . . ?
C13B C8B P1 118.0(17) . . ?
C9B C8B P1 126.8(18) . . ?
C8B C9B C10B 124(3) . . ?
C8B C9B H9BA 117.8 . . ?
C10B C9B H9BA 117.8 . . ?
C11B C10B C9B 118(2) . . ?
C11B C10B H10B 121.1 . . ?
C9B C10B H10B 121.1 . . ?
C12B C11B C10B 120.1(18) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 120(2) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B C12B 123(2) . . ?
C8B C13B H13B 118.7 . . ?
C12B C13B H13B 118.7 . . ?
C38B C37B C42B 118.3(19) . . ?
C38B C37B C36 124.6(15) . . ?
C42B C37B C36 117.1(14) . . ?
C37B C38B C39B 121.6(17) . . ?
C37B C38B H38B 119.2 . . ?
C39B C38B H38B 119.2 . . ?
C40B C39B C38B 115.7(17) . . ?
C40B C39B H39B 122.1 . . ?
C38B C39B H39B 122.1 . . ?
C41B C40B C39B 126.4(18) . . ?
C41B C40B H40B 116.8 . . ?
C39B C40B H40B 116.8 . . ?
C40B C41B C42B 113.3(18) . . ?
C40B C41B H41B 123.4 . . ?
C42B C41B H41B 123.4 . . ?
C37B C42B C41B 124.6(19) . . ?
C37B C42B H42B 117.7 . . ?
C41B C42B H42B 117.7 . . ?
Cl1B C51B Cl2B 117(2) . . ?
Cl1B C51B H51D 108.1 . . ?
Cl2B C51B H51D 108.1 . . ?
Cl1B C51B H51E 108.1 . . ?
Cl2B C51B H51E 108.1 . . ?
H51D C51B H51E 107.3 . . ?

_refine_diff_density_max         1.424
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-2


# SQUEEZE RESULTS (Version = 200618)
# 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 0.500 -0.038 916 180 ' '
2 0.000 0.997 -0.250 138 -2 ' '
3 0.500 0.503 0.250 138 -2 ' '
4 0.500 0.000 0.036 916 180 ' '
5 0.500 0.497 -0.250 137 -2 ' '
6 1.000 0.003 0.250 137 -2 ' '
7 0.274 0.667 0.026 10 0 ' '
8 0.774 0.167 0.026 10 0 ' '
9 0.290 0.946 0.146 17 0 ' '
10 0.790 0.446 0.146 17 0 ' '
11 0.210 0.446 0.354 17 0 ' '
12 0.710 0.946 0.354 17 0 ' '
13 0.226 0.167 0.474 10 0 ' '
14 0.726 0.667 0.474 10 0 ' '
15 0.274 0.333 0.526 10 0 ' '
16 0.774 0.833 0.526 10 0 ' '
17 0.290 0.054 0.646 16 0 ' '
18 0.790 0.554 0.646 16 0 ' '
19 0.210 0.554 0.854 16 0 ' '
20 0.710 0.054 0.854 16 0 ' '
21 0.226 0.833 0.974 10 0 ' '
22 0.726 0.333 0.974 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1885486'
loop_
_audit_author_name
_audit_author_address
'Shaodong Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_a                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: Due to the crystals had voids, the crystallographic refinement was completed using SQUEEZE/PLATON  and the details from sqf file has been attacched to the CIF
;
# Added during the CSD deposition process: ??? 19 ?? 2019 07:00 ??
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H122 F12 N10 P6 Ru4'
_chemical_formula_weight         2402.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'

_cell_length_a                   32.2832(16)
_cell_length_b                   32.2832(16)
_cell_length_c                   32.2832(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33646(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46041
_cell_measurement_theta_min      2.1846
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       pyramid
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             14712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.294
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            174995
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12815
_reflns_number_gt                12405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0870P)²+103.0306P]
 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_abs_structure_details 
;
 Flack x determined using 5535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12815
_refine_ls_number_parameters     765
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.012
_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 0.68736(2) 0.03285(2) 0.98533(2) 0.05302(17) Uani 1 1 d . . . . .
Ru2 Ru 0.70242(2) 0.18712(2) 0.91732(2) 0.04956(16) Uani 1 1 d . . . . .
P1 P 0.66721(7) 0.21746(8) 0.97112(7) 0.0606(5) Uani 1 1 d . . . . .
P2 P 0.63702(7) 0.18026(7) 0.89001(7) 0.0557(5) Uani 1 1 d . . . . .
P3 P 0.70911(8) 0.29089(8) 0.70911(8) 0.0765(12) Uani 1 3 d DS T P . .
P4 P 0.5000 0.2330(3) 1.0000 0.127(2) Uani 1 2 d DS T P . .
P5 P 0.9078(2) 0.0922(2) 0.9078(2) 0.099(3) Uani 0.5 3 d DS T P . .
N1 N 0.6895(2) 0.0982(2) 0.9569(2) 0.0619(17) Uani 1 1 d . . . . .
N2 N 0.7232(2) 0.0103(2) 0.9391(2) 0.0562(15) Uani 1 1 d . . . . .
N3 N 0.7388(2) 0.0460(2) 1.0205(2) 0.0556(15) Uani 1 1 d . . . . .
N4 N 0.6488(2) 0.0516(2) 1.0322(2) 0.0597(16) Uani 1 1 d . . . . .
N5 N 0.6358(2) 0.0165(2) 0.9524(2) 0.0617(17) Uani 1 1 d . . . . .
C1 C 0.6933(2) 0.1318(3) 0.9435(3) 0.0544(17) Uani 1 1 d . . . . .
C8 C 0.6802(3) 0.2045(3) 1.0245(3) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.6538(4) 0.2149(5) 1.0572(4) 0.096(4) Uani 1 1 d . . . . .
H9A H 0.6288 0.2282 1.0520 0.115 Uiso 1 1 calc R U . . .
C10 C 0.6650(5) 0.2054(6) 1.0972(4) 0.111(5) Uani 1 1 d . . . . .
H10A H 0.6461 0.2104 1.1184 0.133 Uiso 1 1 calc R U . . .
C11 C 0.7015(5) 0.1893(5) 1.1069(3) 0.097(4) Uani 1 1 d . . . . .
H11A H 0.7087 0.1848 1.1345 0.116 Uiso 1 1 calc R U . . .
C12 C 0.7285(4) 0.1794(4) 1.0758(4) 0.085(3) Uani 1 1 d . . . . .
H12A H 0.7540 0.1675 1.0821 0.101 Uiso 1 1 calc R U . . .
C13 C 0.7181(3) 0.1871(3) 1.0349(3) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.7368 0.1804 1.0140 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6114(3) 0.2047(4) 0.9681(3) 0.076(3) Uani 1 1 d . . . . .
H14A H 0.6026 0.1927 0.9942 0.091 Uiso 1 1 calc R U . . .
H14B H 0.5957 0.2300 0.9639 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6014(3) 0.1749(3) 0.9338(3) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.5733 0.1797 0.9243 0.078 Uiso 1 1 calc R U . . .
H15B H 0.6029 0.1468 0.9443 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6245(3) 0.1346(3) 0.8582(3) 0.0605(19) Uani 1 1 d . . . . .
C17 C 0.6526(3) 0.1052(3) 0.8474(3) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.6797 0.1072 0.8571 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6414(4) 0.0722(4) 0.8221(4) 0.083(3) Uani 1 1 d . . . . .
H18A H 0.6612 0.0527 0.8145 0.100 Uiso 1 1 calc R U . . .
C19 C 0.6006(4) 0.0682(4) 0.8079(4) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.5933 0.0465 0.7903 0.101 Uiso 1 1 calc R U . . .
C20 C 0.5725(4) 0.0960(4) 0.8200(4) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.5450 0.0926 0.8120 0.102 Uiso 1 1 calc R U . . .
C21 C 0.5829(3) 0.1295(3) 0.8439(4) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.5628 0.1489 0.8509 0.091 Uiso 1 1 calc R U . . .
C22 C 0.6130(3) 0.2217(3) 0.8583(3) 0.070(2) Uani 1 1 d . . . . .
C23 C 0.6215(4) 0.2241(5) 0.8167(4) 0.094(4) Uani 1 1 d . . . . .
H23A H 0.6374 0.2036 0.8043 0.113 Uiso 1 1 calc R U . . .
C24 C 0.6063(6) 0.2580(7) 0.7919(5) 0.124(6) Uani 1 1 d . . . . .
H24A H 0.6153 0.2616 0.7647 0.149 Uiso 1 1 calc R U . . .
C25 C 0.5786(7) 0.2844(6) 0.8091(7) 0.140(7) Uani 1 1 d . . . . .
H25A H 0.5687 0.3065 0.7936 0.169 Uiso 1 1 calc R U . . .
C26 C 0.5650(7) 0.2791(6) 0.8487(6) 0.132(6) Uani 1 1 d . U . . .
H26A H 0.5449 0.2968 0.8593 0.158 Uiso 1 1 calc R U . . .
C27 C 0.5808(5) 0.2473(4) 0.8736(4) 0.104(4) Uani 1 1 d . . . . .
H27A H 0.5702 0.2430 0.9001 0.125 Uiso 1 1 calc R U . . .
C28 C 0.7597(3) 0.1688(3) 0.8820(3) 0.063(2) Uani 1 1 d . . . . .
C29 C 0.7719(2) 0.1877(3) 0.9190(3) 0.0608(19) Uani 1 1 d . . . . .
C30 C 0.7582(3) 0.2293(3) 0.9188(3) 0.069(2) Uani 1 1 d . . . . .
C31 C 0.7371(3) 0.2365(3) 0.8815(4) 0.076(3) Uani 1 1 d . . . . .
C32 C 0.7381(3) 0.1985(4) 0.8579(3) 0.071(2) Uani 1 1 d . . . . .
C34 C 0.8018(3) 0.1696(5) 0.9513(4) 0.097(4) Uani 1 1 d . . . . .
H34A H 0.8298 0.1746 0.9427 0.146 Uiso 1 1 calc R U . . .
H34B H 0.7972 0.1403 0.9537 0.146 Uiso 1 1 calc R U . . .
H34C H 0.7970 0.1825 0.9776 0.146 Uiso 1 1 calc R U . . .
C37 C 0.7262(4) 0.1916(6) 0.8137(4) 0.108(5) Uani 1 1 d . . . . .
H37A H 0.7503 0.1944 0.7964 0.162 Uiso 1 1 calc R U . . .
H37B H 0.7059 0.2118 0.8057 0.162 Uiso 1 1 calc R U . . .
H37C H 0.7148 0.1643 0.8106 0.162 Uiso 1 1 calc R U . . .
C38 C 0.7232(4) 0.0280(3) 0.8973(3) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.7511 0.0294 0.8871 0.115 Uiso 1 1 calc R U . . .
H38B H 0.7116 0.0554 0.8982 0.115 Uiso 1 1 calc R U . . .
H38C H 0.7069 0.0109 0.8793 0.115 Uiso 1 1 calc R U . . .
C39 C 0.6066(3) 0.0489(4) 0.9386(4) 0.080(3) Uani 1 1 d . . . . .
H39A H 0.5846 0.0365 0.9229 0.120 Uiso 1 1 calc R U . . .
H39B H 0.6209 0.0686 0.9215 0.120 Uiso 1 1 calc R U . . .
H39C H 0.5952 0.0628 0.9623 0.120 Uiso 1 1 calc R U . . .
C40 C 0.7679(3) 0.0781(3) 1.0080(3) 0.067(2) Uani 1 1 d . . . . .
H40A H 0.7941 0.0733 1.0211 0.100 Uiso 1 1 calc R U . . .
H40B H 0.7574 0.1047 1.0162 0.100 Uiso 1 1 calc R U . . .
H40C H 0.7713 0.0775 0.9785 0.100 Uiso 1 1 calc R U . . .
C41 C 0.7451(2) 0.0240(3) 1.0550(3) 0.0550(17) Uani 1 1 d . . . . .
C48 C 0.6452(3) 0.0956(3) 1.0428(4) 0.072(2) Uani 1 1 d . . . . .
H48A H 0.6352 0.0984 1.0707 0.108 Uiso 1 1 calc R U . . .
H48B H 0.6263 0.1088 1.0241 0.108 Uiso 1 1 calc R U . . .
H48C H 0.6719 0.1085 1.0406 0.108 Uiso 1 1 calc R U . . .
C49 C 0.6256(3) 0.0236(3) 1.0510(3) 0.066(2) Uani 1 1 d . . . . .
C2A C 0.6709(9) 0.2771(12) 0.9737(10) 0.072(9) Uani 0.5 1 d D . P A 1
C3A C 0.6487(12) 0.2973(12) 0.9430(14) 0.22(4) Uani 0.5 1 d D . P A 1
H3AA H 0.6316 0.2831 0.9247 0.258 Uiso 0.5 1 calc R U P A 1
C4A C 0.6536(12) 0.3401(12) 0.9410(11) 0.108(7) Uani 0.5 1 d D . P A 1
H4AA H 0.6393 0.3562 0.9219 0.130 Uiso 0.5 1 calc R U P A 1
C5A C 0.6809(10) 0.3573(11) 0.9693(10) 0.106(7) Uani 0.5 1 d D . P A 1
H5AA H 0.6855 0.3856 0.9670 0.128 Uiso 0.5 1 calc R U P A 1
C6A C 0.7022(9) 0.3371(8) 1.0002(9) 0.079(5) Uani 0.5 1 d D . P A 1
H6AA H 0.7201 0.3513 1.0178 0.095 Uiso 0.5 1 calc R U P A 1
C7A C 0.6957(11) 0.2948(8) 1.0039(10) 0.082(6) Uani 0.5 1 d D . P A 1
H7AA H 0.7073 0.2793 1.0253 0.099 Uiso 0.5 1 calc R U P A 1
C33A C 0.7758(14) 0.1243(13) 0.8741(9) 0.068(6) Uani 0.5 1 d . . P B 1
H33A H 0.8006 0.1255 0.8577 0.102 Uiso 0.5 1 calc R U P B 1
H33B H 0.7551 0.1087 0.8595 0.102 Uiso 0.5 1 calc R U P B 1
H33C H 0.7817 0.1111 0.9001 0.102 Uiso 0.5 1 calc R U P B 1
C35A C 0.7752(17) 0.2572(16) 0.9550(14) 0.091(11) Uani 0.5 1 d . . P C 1
H35A H 0.8029 0.2660 0.9486 0.136 Uiso 0.5 1 calc R U P C 1
H35B H 0.7753 0.2416 0.9803 0.136 Uiso 0.5 1 calc R U P C 1
H35C H 0.7578 0.2811 0.9582 0.136 Uiso 0.5 1 calc R U P C 1
C36A C 0.7250(13) 0.2821(12) 0.8729(10) 0.080(7) Uani 0.5 1 d . . P D 1
H36A H 0.7471 0.2957 0.8585 0.120 Uiso 0.5 1 calc R U P D 1
H36B H 0.7199 0.2960 0.8987 0.120 Uiso 0.5 1 calc R U P D 1
H36C H 0.7004 0.2829 0.8562 0.120 Uiso 0.5 1 calc R U P D 1
C42A C 0.7747(17) 0.0375(15) 1.0856(18) 0.064(4) Uani 0.5 1 d D . P E 1
C43A C 0.8130(13) 0.019(2) 1.0888(15) 0.092(4) Uani 0.5 1 d D . P E 1
H43A H 0.8166 -0.0035 1.0710 0.111 Uiso 0.5 1 calc R U P E 1
C44A C 0.8470(10) 0.0271(9) 1.1134(9) 0.086(6) Uani 0.5 1 d D . P E 1
H44A H 0.8715 0.0119 1.1125 0.103 Uiso 0.5 1 calc R U P E 1
C45A C 0.8407(8) 0.0605(8) 1.1396(9) 0.076(5) Uani 0.5 1 d D . P E 1
H45A H 0.8618 0.0676 1.1578 0.091 Uiso 0.5 1 calc R U P E 1
C46A C 0.8049(7) 0.0840(10) 1.1402(10) 0.081(5) Uani 0.5 1 d D . P E 1
H46A H 0.8018 0.1071 1.1571 0.097 Uiso 0.5 1 calc R U P E 1
C47A C 0.7739(7) 0.0701(10) 1.1136(9) 0.065(4) Uani 0.5 1 d D . P E 1
H47A H 0.7492 0.0849 1.1147 0.077 Uiso 0.5 1 calc R U P E 1
C50A C 0.5893(11) 0.0350(11) 1.0839(6) 0.074(8) Uani 0.5 1 d D . P F 1
C51A C 0.5943(9) 0.0253(9) 1.1253(7) 0.088(6) Uani 0.5 1 d D . P F 1
H51A H 0.6184 0.0126 1.1348 0.106 Uiso 0.5 1 calc R U P F 1
C52A C 0.5624(9) 0.0350(11) 1.1521(10) 0.113(8) Uani 0.5 1 d D . P F 1
H52A H 0.5633 0.0310 1.1807 0.136 Uiso 0.5 1 calc R U P F 1
C53A C 0.5290(11) 0.0516(12) 1.1309(11) 0.115(8) Uani 0.5 1 d D . P F 1
H53A H 0.5053 0.0528 1.1472 0.138 Uiso 0.5 1 calc R U P F 1
C54A C 0.5225(13) 0.0669(15) 1.0911(10) 0.128(9) Uani 0.5 1 d D . P F 1
H54A H 0.5000 0.0828 1.0827 0.154 Uiso 0.5 1 calc R U P F 1
C55A C 0.5553(13) 0.055(2) 1.0659(16) 0.122(13) Uani 0.5 1 d D . P F 1
H55A H 0.5545 0.0592 1.0374 0.146 Uiso 0.5 1 calc R U P F 1
F1A F 0.7191(8) 0.2992(6) 0.7561(4) 0.181(9) Uani 0.5 1 d D . P G 1
F2A F 0.6616(4) 0.2986(7) 0.7161(7) 0.155(8) Uani 0.5 1 d D . P G 1
F3A F 0.4642(8) 0.2053(9) 0.9759(8) 0.192(8) Uani 0.5 1 d D . P H 1
F4A F 0.4811(9) 0.2210(9) 1.0412(6) 0.138(8) Uani 0.5 1 d D . P H 1
F5A F 0.4705(9) 0.2701(7) 0.9937(9) 0.145(9) Uani 0.5 1 d D . P H 1
F6A F 0.9080(16) 0.0927(16) 0.8591(5) 0.29(3) Uani 0.25 1 d D U P I 1
F7A F 0.9080(15) 0.0436(4) 0.9070(15) 0.208(19) Uani 0.25 1 d D . P I 1
C2B C 0.6658(12) 0.2732(11) 0.9670(10) 0.074(10) Uani 0.5 1 d D U P A 2
C3B C 0.6480(7) 0.2958(9) 0.9349(10) 0.071(6) Uani 0.5 1 d D U P A 2
H3BA H 0.6339 0.2797 0.9156 0.086 Uiso 0.5 1 calc R U P A 2
C4B C 0.6474(12) 0.3382(9) 0.9264(11) 0.108(7) Uani 0.5 1 d D U P A 2
H4BA H 0.6351 0.3495 0.9029 0.130 Uiso 0.5 1 calc R U P A 2
C5B C 0.6670(11) 0.3617(11) 0.9564(9) 0.106(7) Uani 0.5 1 d D U P A 2
H5BA H 0.6660 0.3904 0.9545 0.128 Uiso 0.5 1 calc R U P A 2
C6B C 0.6879(9) 0.3438(8) 0.9890(8) 0.079(5) Uani 0.5 1 d D U P A 2
H6BA H 0.7027 0.3599 1.0078 0.095 Uiso 0.5 1 calc R U P A 2
C7B C 0.6861(11) 0.3009(8) 0.9928(11) 0.082(6) Uani 0.5 1 d D U P A 2
H7BA H 0.7001 0.2895 1.0152 0.099 Uiso 0.5 1 calc R U P A 2
C33B C 0.7713(13) 0.1308(13) 0.8584(9) 0.068(6) Uani 0.5 1 d . U P B 2
H33D H 0.7934 0.1373 0.8396 0.102 Uiso 0.5 1 calc R U P B 2
H33E H 0.7478 0.1211 0.8431 0.102 Uiso 0.5 1 calc R U P B 2
H33F H 0.7803 0.1098 0.8774 0.102 Uiso 0.5 1 calc R U P B 2
C35B C 0.7665(17) 0.2679(16) 0.9423(14) 0.091(11) Uani 0.5 1 d . U P C 2
H35D H 0.7944 0.2768 0.9372 0.136 Uiso 0.5 1 calc R U P C 2
H35E H 0.7630 0.2627 0.9714 0.136 Uiso 0.5 1 calc R U P C 2
H35F H 0.7476 0.2891 0.9336 0.136 Uiso 0.5 1 calc R U P C 2
C36B C 0.7176(13) 0.2734(12) 0.8571(10) 0.080(7) Uani 0.5 1 d . U P D 2
H36D H 0.7370 0.2830 0.8367 0.120 Uiso 0.5 1 calc R U P D 2
H36E H 0.7113 0.2955 0.8760 0.120 Uiso 0.5 1 calc R U P D 2
H36F H 0.6927 0.2643 0.8437 0.120 Uiso 0.5 1 calc R U P D 2
C42B C 0.7776(17) 0.0409(15) 1.0889(19) 0.064(4) Uani 0.5 1 d D U P E 2
C43B C 0.8145(14) 0.0199(19) 1.0936(15) 0.092(4) Uani 0.5 1 d D U P E 2
H43B H 0.8222 -0.0029 1.0778 0.111 Uiso 0.5 1 calc R U P E 2
C44B C 0.8388(10) 0.0367(9) 1.1248(9) 0.086(6) Uani 0.5 1 d D U P E 2
H44B H 0.8639 0.0240 1.1311 0.103 Uiso 0.5 1 calc R U P E 2
C45B C 0.8273(7) 0.0713(8) 1.1469(9) 0.076(5) Uani 0.5 1 d D U P E 2
H45B H 0.8451 0.0833 1.1662 0.091 Uiso 0.5 1 calc R U P E 2
C46B C 0.7883(7) 0.0878(10) 1.1392(10) 0.081(5) Uani 0.5 1 d D U P E 2
H46B H 0.7799 0.1095 1.1562 0.097 Uiso 0.5 1 calc R U P E 2
C47B C 0.7605(7) 0.0752(10) 1.1086(9) 0.065(4) Uani 0.5 1 d D U P E 2
H47B H 0.7352 0.0875 1.1024 0.077 Uiso 0.5 1 calc R U P E 2
C50B C 0.5893(10) 0.0373(9) 1.0695(7) 0.063(6) Uani 0.5 1 d D U P F 2
C51B C 0.5828(9) 0.0334(9) 1.1119(7) 0.088(6) Uani 0.5 1 d D U P F 2
H51B H 0.6057 0.0234 1.1261 0.106 Uiso 0.5 1 calc R U P F 2
C52B C 0.5492(9) 0.0414(11) 1.1375(10) 0.113(8) Uani 0.5 1 d D U P F 2
H52B H 0.5482 0.0372 1.1659 0.136 Uiso 0.5 1 calc R U P F 2
C53B C 0.5174(11) 0.0568(13) 1.1133(10) 0.115(8) Uani 0.5 1 d D U P F 2
H53B H 0.4932 0.0640 1.1272 0.138 Uiso 0.5 1 calc R U P F 2
C54B C 0.5173(13) 0.0627(15) 1.0707(10) 0.128(9) Uani 0.5 1 d D U P F 2
H54B H 0.4939 0.0718 1.0565 0.154 Uiso 0.5 1 calc R U P F 2
C55B C 0.5545(12) 0.054(2) 1.0506(17) 0.122(13) Uani 0.5 1 d D . P F 2
H55B H 0.5561 0.0599 1.0224 0.146 Uiso 0.5 1 calc R U P F 2
F1B F 0.6988(7) 0.2824(7) 0.7548(4) 0.181(9) Uani 0.5 1 d D U P G 2
F2B F 0.6614(4) 0.2832(5) 0.6963(7) 0.155(8) Uani 0.5 1 d D U P G 2
F3B F 0.4755(8) 0.1889(6) 1.0067(10) 0.192(8) Uani 0.5 1 d D U P H 2
F4B F 0.4837(9) 0.2446(8) 1.0463(6) 0.138(8) Uani 0.5 1 d D U P H 2
F5B F 0.4601(8) 0.2506(9) 0.9830(9) 0.145(9) Uani 0.5 1 d D U P H 2
F6B F 0.9209(9) 0.1121(17) 0.8652(11) 0.29(3) Uani 0.25 1 d D U P I 2
F7B F 0.9274(17) 0.0501(10) 0.8937(9) 0.208(19) Uani 0.25 1 d D U P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.025(7) . ?
Ru1 N5 2.046(7) . ?
Ru1 N3 2.057(7) . ?
Ru1 N4 2.051(7) . ?
Ru1 N1 2.300(7) . ?
Ru1 Ru1 2.3230(13) 4_557 ?
Ru2 C1 1.999(9) . ?
Ru2 C29 2.245(7) . ?
Ru2 C30 2.258(8) . ?
Ru2 C28 2.252(7) . ?
Ru2 C31 2.265(9) . ?
Ru2 C32 2.267(8) . ?
Ru2 P1 2.295(2) . ?
Ru2 P2 2.299(2) . ?
P1 C8 1.823(10) . ?
P1 C2B 1.81(4) . ?
P1 C14 1.853(10) . ?
P1 C2A 1.93(4) . ?
P2 C15 1.829(9) . ?
P2 C16 1.840(10) . ?
P2 C22 1.854(10) . ?
P3 F1B 1.537(11) 6_566 ?
P3 F1B 1.537(11) 12_665 ?
P3 F1B 1.537(11) . ?
P3 F2A 1.572(11) . ?
P3 F2B 1.614(11) . ?
P3 F2B 1.614(11) 6_566 ?
P3 F2A 1.572(11) 6_566 ?
P3 F2B 1.614(11) 12_665 ?
P3 F2A 1.572(11) 12_665 ?
P3 F1A 1.573(11) . ?
P3 F1A 1.573(11) 12_665 ?
P3 F1A 1.573(11) 6_566 ?
P4 F5B 1.510(19) 3_657 ?
P4 F5B 1.510(19) . ?
P4 F4A 1.514(18) . ?
P4 F4A 1.514(18) 3_657 ?
P4 F5A 1.543(19) . ?
P4 F5A 1.543(19) 3_657 ?
P4 F4B 1.627(19) 3_657 ?
P4 F4B 1.627(19) . ?
P4 F3B 1.644(19) 3_657 ?
P4 F3B 1.64(2) . ?
P4 F3A 1.65(2) 3_657 ?
P4 F3A 1.66(2) . ?
P5 F7B 1.568(13) 12_665 ?
P5 F7A 1.569(13) 12_665 ?
P5 F7A 1.569(13) . ?
P5 F7B 1.568(13) . ?
P5 F7B 1.568(13) 6_566 ?
P5 F7A 1.569(13) 6_566 ?
P5 F6A 1.573(13) 6_566 ?
P5 F6B 1.575(13) 6_566 ?
P5 F6A 1.573(13) 12_665 ?
P5 F6B 1.575(13) 12_665 ?
P5 F6A 1.573(13) . ?
P5 F6B 1.575(13) . ?
N1 C1 1.175(11) . ?
N2 C41 1.328(11) 4_557 ?
N2 C38 1.465(12) . ?
N3 C41 1.338(11) . ?
N3 C40 1.454(11) . ?
N4 C49 1.322(12) . ?
N4 C48 1.467(11) . ?
N5 C49 1.340(12) 4_557 ?
N5 C39 1.477(12) . ?
C8 C13 1.389(14) . ?
C8 C9 1.396(14) . ?
C9 C10 1.376(19) . ?
C9 H9A 0.9300 . ?
C10 C11 1.32(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(18) . ?
C11 H11A 0.9300 . ?
C12 C13 1.385(15) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.502(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.361(13) . ?
C16 C21 1.430(13) . ?
C17 C18 1.391(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.400(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.339(18) . ?
C19 H19A 0.9300 . ?
C20 C21 1.369(16) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.373(16) . ?
C22 C27 1.418(17) . ?
C23 C24 1.44(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.36(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.36(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.40(2) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.399(13) . ?
C28 C32 1.416(15) . ?
C28 C33B 1.49(4) . ?
C28 C33A 1.55(4) . ?
C29 C30 1.416(14) . ?
C29 C34 1.536(15) . ?
C30 C31 1.404(17) . ?
C30 C35B 1.48(5) . ?
C30 C35A 1.57(5) . ?
C31 C32 1.445(15) . ?
C31 C36A 1.55(4) . ?
C31 C36B 1.56(4) . ?
C32 C37 1.495(16) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N2 1.328(11) 4_557 ?
C41 C42A 1.44(5) . ?
C41 C42B 1.61(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N5 1.340(12) 4_557 ?
C49 C50B 1.39(3) . ?
C49 C50A 1.62(3) . ?
C2A C3A 1.387(14) . ?
C2A C7A 1.386(14) . ?
C3A C4A 1.391(14) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.384(14) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.376(14) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.388(14) . ?
C6A H6AA 0.9300 . ?
C7A H7AA 0.9300 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C42A C47A 1.389(14) . ?
C42A C43A 1.379(14) . ?
C43A C44A 1.383(14) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.384(14) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.381(14) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.394(14) . ?
C46A H46A 0.9300 . ?
C47A H47A 0.9300 . ?
C50A C51A 1.385(14) . ?
C50A C55A 1.392(14) . ?
C51A C52A 1.381(14) . ?
C51A H51A 0.9300 . ?
C52A C53A 1.385(14) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.395(14) . ?
C53A H53A 0.9300 . ?
C54A C55A 1.394(14) . ?
C54A H54A 0.9300 . ?
C55A H55A 0.9300 . ?
C2B C3B 1.392(14) . ?
C2B C7B 1.386(14) . ?
C3B C4B 1.395(14) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.385(14) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.377(14) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.392(14) . ?
C6B H6BA 0.9300 . ?
C7B H7BA 0.9300 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C42B C47B 1.390(14) . ?
C42B C43B 1.380(14) . ?
C43B C44B 1.386(14) . ?
C43B H43B 0.9300 . ?
C44B C45B 1.377(14) . ?
C44B H44B 0.9300 . ?
C45B C46B 1.390(14) . ?
C45B H45B 0.9300 . ?
C46B C47B 1.397(14) . ?
C46B H46B 0.9300 . ?
C47B H47B 0.9300 . ?
C50B C51B 1.391(14) . ?
C50B C55B 1.390(14) . ?
C51B C52B 1.387(14) . ?
C51B H51B 0.9300 . ?
C52B C53B 1.380(14) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.389(14) . ?
C53B H53B 0.9300 . ?
C54B C55B 1.393(14) . ?
C54B H54B 0.9300 . ?
C55B H55B 0.9300 . ?
F3B F3B 1.64(5) 3_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N5 89.4(3) . . ?
N2 Ru1 N3 91.1(3) . . ?
N5 Ru1 N3 176.5(3) . . ?
N2 Ru1 N4 175.8(3) . . ?
N5 Ru1 N4 88.0(3) . . ?
N3 Ru1 N4 91.3(3) . . ?
N2 Ru1 N1 91.0(3) . . ?
N5 Ru1 N1 93.1(3) . . ?
N3 Ru1 N1 90.3(3) . . ?
N4 Ru1 N1 92.4(3) . . ?
N2 Ru1 Ru1 88.4(2) . 4_557 ?
N5 Ru1 Ru1 88.7(2) . 4_557 ?
N3 Ru1 Ru1 87.93(19) . 4_557 ?
N4 Ru1 Ru1 88.2(2) . 4_557 ?
N1 Ru1 Ru1 178.2(2) . 4_557 ?
C1 Ru2 C29 98.3(3) . . ?
C1 Ru2 C30 130.4(4) . . ?
C29 Ru2 C30 36.7(4) . . ?
C1 Ru2 C28 95.7(3) . . ?
C29 Ru2 C28 36.2(3) . . ?
C30 Ru2 C28 61.0(3) . . ?
C1 Ru2 C31 156.7(3) . . ?
C29 Ru2 C31 60.8(4) . . ?
C30 Ru2 C31 36.2(4) . . ?
C28 Ru2 C31 61.4(3) . . ?
C1 Ru2 C32 125.3(4) . . ?
C29 Ru2 C32 60.7(4) . . ?
C30 Ru2 C32 61.0(4) . . ?
C28 Ru2 C32 36.5(4) . . ?
C31 Ru2 C32 37.2(4) . . ?
C1 Ru2 P1 89.3(2) . . ?
C29 Ru2 P1 118.3(2) . . ?
C30 Ru2 P1 96.9(2) . . ?
C28 Ru2 P1 154.5(3) . . ?
C31 Ru2 P1 109.3(3) . . ?
C32 Ru2 P1 145.4(3) . . ?
C1 Ru2 P2 86.6(2) . . ?
C29 Ru2 P2 158.1(2) . . ?
C30 Ru2 P2 143.0(3) . . ?
C28 Ru2 P2 122.3(3) . . ?
C31 Ru2 P2 109.0(3) . . ?
C32 Ru2 P2 99.1(3) . . ?
P1 Ru2 P2 82.91(8) . . ?
C8 P1 C2B 107.7(10) . . ?
C8 P1 C14 102.8(5) . . ?
C2B P1 C14 101.2(13) . . ?
C8 P1 C2A 100.0(11) . . ?
C14 P1 C2A 106.5(10) . . ?
C8 P1 Ru2 120.3(3) . . ?
C2B P1 Ru2 112.5(13) . . ?
C14 P1 Ru2 110.3(4) . . ?
C2A P1 Ru2 115.3(10) . . ?
C15 P2 C16 102.5(4) . . ?
C15 P2 C22 103.4(5) . . ?
C16 P2 C22 100.2(4) . . ?
C15 P2 Ru2 106.9(3) . . ?
C16 P2 Ru2 119.6(3) . . ?
C22 P2 Ru2 121.8(4) . . ?
F1B P3 F1B 94.3(10) 6_566 12_665 ?
F1B P3 F1B 94.3(10) 6_566 . ?
F1B P3 F1B 94.3(10) 12_665 . ?
F1B P3 F2B 174.3(12) 6_566 . ?
F1B P3 F2B 88.2(8) 12_665 . ?
F1B P3 F2B 90.7(8) . . ?
F1B P3 F2B 90.7(8) 6_566 6_566 ?
F1B P3 F2B 174.3(12) 12_665 6_566 ?
F1B P3 F2B 88.2(8) . 6_566 ?
F2B P3 F2B 86.7(9) . 6_566 ?
F2A P3 F2A 90.5(10) . 6_566 ?
F1B P3 F2B 88.2(8) 6_566 12_665 ?
F1B P3 F2B 90.7(8) 12_665 12_665 ?
F1B P3 F2B 174.3(12) . 12_665 ?
F2B P3 F2B 86.7(9) . 12_665 ?
F2B P3 F2B 86.7(9) 6_566 12_665 ?
F2A P3 F2A 90.5(10) . 12_665 ?
F2A P3 F2A 90.5(10) 6_566 12_665 ?
F2A P3 F1A 92.0(8) . . ?
F2A P3 F1A 87.5(8) 6_566 . ?
F2A P3 F1A 176.8(9) 12_665 . ?
F2A P3 F1A 87.5(8) . 12_665 ?
F2A P3 F1A 176.8(9) 6_566 12_665 ?
F2A P3 F1A 92.0(8) 12_665 12_665 ?
F1A P3 F1A 90.1(10) . 12_665 ?
F2A P3 F1A 176.8(9) . 6_566 ?
F2A P3 F1A 92.0(8) 6_566 6_566 ?
F2A P3 F1A 87.5(8) 12_665 6_566 ?
F1A P3 F1A 90.1(10) . 6_566 ?
F1A P3 F1A 90.1(10) 12_665 6_566 ?
F5B P4 F5B 136(2) 3_657 . ?
F4A P4 F4A 150(2) . 3_657 ?
F4A P4 F5A 93.8(13) . . ?
F4A P4 F5A 109.5(15) 3_657 . ?
F4A P4 F5A 109.5(15) . 3_657 ?
F4A P4 F5A 93.8(14) 3_657 3_657 ?
F5A P4 F5A 78(2) . 3_657 ?
F5B P4 F4B 88.3(13) 3_657 3_657 ?
F5B P4 F4B 81.7(13) . 3_657 ?
F5B P4 F4B 81.7(13) 3_657 . ?
F5B P4 F4B 88.3(13) . . ?
F4B P4 F4B 153.4(19) 3_657 . ?
F5B P4 F3B 87.8(13) 3_657 3_657 ?
F5B P4 F3B 133.4(19) . 3_657 ?
F4B P4 F3B 85.6(11) 3_657 3_657 ?
F4B P4 F3B 118.5(17) . 3_657 ?
F5B P4 F3B 133.4(19) 3_657 . ?
F5B P4 F3B 87.8(13) . . ?
F4B P4 F3B 118.5(17) 3_657 . ?
F4B P4 F3B 85.6(11) . . ?
F3B P4 F3B 59.9(19) 3_657 . ?
F4A P4 F3A 74.3(15) . 3_657 ?
F4A P4 F3A 89.5(12) 3_657 3_657 ?
F5A P4 F3A 155.7(18) . 3_657 ?
F5A P4 F3A 85.8(12) 3_657 3_657 ?
F4A P4 F3A 89.5(12) . . ?
F4A P4 F3A 74.3(15) 3_657 . ?
F5A P4 F3A 85.8(12) . . ?
F5A P4 F3A 155.7(18) 3_657 . ?
F3A P4 F3A 115(2) 3_657 . ?
F7A P5 F7A 90.8(12) 12_665 . ?
F7B P5 F7B 91.1(12) 12_665 . ?
F7B P5 F7B 91.1(12) 12_665 6_566 ?
F7B P5 F7B 91.1(12) . 6_566 ?
F7A P5 F7A 90.8(12) 12_665 6_566 ?
F7A P5 F7A 90.8(12) . 6_566 ?
F7A P5 F6A 179.1(17) 12_665 6_566 ?
F7A P5 F6A 90.0(9) . 6_566 ?
F7A P5 F6A 89.6(9) 6_566 6_566 ?
F7B P5 F6B 178.7(16) 12_665 6_566 ?
F7B P5 F6B 90.1(9) . 6_566 ?
F7B P5 F6B 89.6(9) 6_566 6_566 ?
F7A P5 F6A 89.6(9) 12_665 12_665 ?
F7A P5 F6A 179.1(16) . 12_665 ?
F7A P5 F6A 90.0(9) 6_566 12_665 ?
F6A P5 F6A 89.6(12) 6_566 12_665 ?
F7B P5 F6B 89.6(9) 12_665 12_665 ?
F7B P5 F6B 178.7(16) . 12_665 ?
F7B P5 F6B 90.1(9) 6_566 12_665 ?
F6B P5 F6B 89.3(12) 6_566 12_665 ?
F7A P5 F6A 90.0(9) 12_665 . ?
F7A P5 F6A 89.6(9) . . ?
F7A P5 F6A 179.1(16) 6_566 . ?
F6A P5 F6A 89.6(12) 6_566 . ?
F6A P5 F6A 89.6(12) 12_665 . ?
F7B P5 F6B 90.1(9) 12_665 . ?
F7B P5 F6B 89.6(9) . . ?
F7B P5 F6B 178.7(16) 6_566 . ?
F6B P5 F6B 89.3(12) 6_566 . ?
F6B P5 F6B 89.3(12) 12_665 . ?
C1 N1 Ru1 175.4(7) . . ?
C41 N2 C38 117.2(7) 4_557 . ?
C41 N2 Ru1 119.9(6) 4_557 . ?
C38 N2 Ru1 122.6(6) . . ?
C41 N3 C40 120.8(7) . . ?
C41 N3 Ru1 118.2(5) . . ?
C40 N3 Ru1 121.0(6) . . ?
C49 N4 C48 120.8(8) . . ?
C49 N4 Ru1 118.8(6) . . ?
C48 N4 Ru1 120.3(6) . . ?
C49 N5 C39 120.2(8) 4_557 . ?
C49 N5 Ru1 119.5(6) 4_557 . ?
C39 N5 Ru1 119.6(6) . . ?
N1 C1 Ru2 175.6(7) . . ?
C13 C8 C9 116.9(10) . . ?
C13 C8 P1 121.5(7) . . ?
C9 C8 P1 121.4(9) . . ?
C10 C9 C8 119.7(13) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 122.9(14) . . ?
C11 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
C10 C11 C12 118.9(11) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C11 C12 C13 120.3(12) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 121.0(10) . . ?
C8 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C15 C14 P1 112.9(6) . . ?
C15 C14 H14A 109.0 . . ?
P1 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
P1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 P2 112.0(7) . . ?
C14 C15 H15A 109.2 . . ?
P2 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
P2 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 117.6(9) . . ?
C17 C16 P2 123.7(7) . . ?
C21 C16 P2 118.7(7) . . ?
C16 C17 C18 120.7(10) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.7(10) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 118.6(10) . . ?
C20 C19 H19A 120.7 . . ?
C18 C19 H19A 120.7 . . ?
C19 C20 C21 121.9(10) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C20 C21 C16 120.3(10) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
C23 C22 C27 117.1(10) . . ?
C23 C22 P2 119.8(9) . . ?
C27 C22 P2 122.3(8) . . ?
C22 C23 C24 121.2(15) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 118.3(15) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
C24 C25 C26 121.3(15) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C27 C26 C25 120.9(17) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C22 119.6(14) . . ?
C26 C27 H27A 120.2 . . ?
C22 C27 H27A 120.2 . . ?
C29 C28 C32 108.1(9) . . ?
C29 C28 C33B 136.4(16) . . ?
C32 C28 C33B 113.6(14) . . ?
C29 C28 C33A 116.8(15) . . ?
C32 C28 C33A 134.6(14) . . ?
C29 C28 Ru2 71.6(4) . . ?
C32 C28 Ru2 72.3(5) . . ?
C33B C28 Ru2 133.0(17) . . ?
C33A C28 Ru2 127.1(16) . . ?
C28 C29 C30 108.9(9) . . ?
C28 C29 C34 126.2(10) . . ?
C30 C29 C34 124.1(10) . . ?
C28 C29 Ru2 72.2(5) . . ?
C30 C29 Ru2 72.2(5) . . ?
C34 C29 Ru2 129.8(6) . . ?
C31 C30 C29 108.1(8) . . ?
C31 C30 C35B 113(2) . . ?
C29 C30 C35B 138(2) . . ?
C31 C30 C35A 135(2) . . ?
C29 C30 C35A 116(2) . . ?
C31 C30 Ru2 72.2(5) . . ?
C29 C30 Ru2 71.2(4) . . ?
C35B C30 Ru2 132(2) . . ?
C35A C30 Ru2 130(2) . . ?
C30 C31 C32 107.5(9) . . ?
C30 C31 C36A 115.6(15) . . ?
C32 C31 C36A 136.1(15) . . ?
C30 C31 C36B 139.0(15) . . ?
C32 C31 C36B 113.1(15) . . ?
C30 C31 Ru2 71.7(5) . . ?
C32 C31 Ru2 71.5(5) . . ?
C36A C31 Ru2 129.5(17) . . ?
C36B C31 Ru2 126.6(17) . . ?
C28 C32 C31 107.4(9) . . ?
C28 C32 C37 123.4(11) . . ?
C31 C32 C37 128.4(12) . . ?
C28 C32 Ru2 71.2(5) . . ?
C31 C32 Ru2 71.3(5) . . ?
C37 C32 Ru2 130.8(7) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 N3 118.8(7) 4_557 . ?
N2 C41 C42A 120(3) 4_557 . ?
N3 C41 C42A 121(3) . . ?
N2 C41 C42B 122(3) 4_557 . ?
N3 C41 C42B 119(3) . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 N5 118.9(8) . 4_557 ?
N4 C49 C50B 117.2(14) . . ?
N5 C49 C50B 123.5(15) 4_557 . ?
N4 C49 C50A 123.6(14) . . ?
N5 C49 C50A 116.8(14) 4_557 . ?
C3A C2A C7A 127(4) . . ?
C3A C2A P1 114(3) . . ?
C7A C2A P1 119(2) . . ?
C2A C3A C4A 116(4) . . ?
C2A C3A H3AA 121.8 . . ?
C4A C3A H3AA 121.8 . . ?
C5A C4A C3A 116(4) . . ?
C5A C4A H4AA 122.0 . . ?
C3A C4A H4AA 122.0 . . ?
C6A C5A C4A 127(4) . . ?
C6A C5A H5AA 116.3 . . ?
C4A C5A H5AA 116.3 . . ?
C5A C6A C7A 117(3) . . ?
C5A C6A H6AA 121.6 . . ?
C7A C6A H6AA 121.6 . . ?
C2A C7A C6A 116(3) . . ?
C2A C7A H7AA 122.2 . . ?
C6A C7A H7AA 122.2 . . ?
C28 C33A H33A 109.5 . . ?
C28 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C28 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C35A H35A 109.5 . . ?
C30 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C30 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C31 C36A H36A 109.5 . . ?
C31 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C31 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C47A C42A C43A 107(5) . . ?
C47A C42A C41 132(4) . . ?
C43A C42A C41 121(3) . . ?
C44A C43A C42A 132(6) . . ?
C44A C43A H43A 113.9 . . ?
C42A C43A H43A 113.9 . . ?
C45A C44A C43A 113(4) . . ?
C45A C44A H44A 123.7 . . ?
C43A C44A H44A 123.7 . . ?
C44A C45A C46A 124(3) . . ?
C44A C45A H45A 117.9 . . ?
C46A C45A H45A 117.9 . . ?
C47A C46A C45A 115(2) . . ?
C47A C46A H46A 122.7 . . ?
C45A C46A H46A 122.7 . . ?
C42A C47A C46A 129(3) . . ?
C42A C47A H47A 115.4 . . ?
C46A C47A H47A 115.4 . . ?
C51A C50A C55A 127(3) . . ?
C51A C50A C49 120(3) . . ?
C55A C50A C49 114(2) . . ?
C50A C51A C52A 118(3) . . ?
C50A C51A H51A 121.1 . . ?
C52A C51A H51A 121.1 . . ?
C53A C52A C51A 111(3) . . ?
C53A C52A H52A 124.5 . . ?
C51A C52A H52A 124.5 . . ?
C52A C53A C54A 135(4) . . ?
C52A C53A H53A 112.4 . . ?
C54A C53A H53A 112.4 . . ?
C55A C54A C53A 109(4) . . ?
C55A C54A H54A 125.6 . . ?
C53A C54A H54A 125.6 . . ?
C50A C55A C54A 119(4) . . ?
C50A C55A H55A 120.5 . . ?
C54A C55A H55A 120.5 . . ?
C3B C2B C7B 108(3) . . ?
C3B C2B P1 126(2) . . ?
C7B C2B P1 126(2) . . ?
C2B C3B C4B 132(3) . . ?
C2B C3B H3BA 114.1 . . ?
C4B C3B H3BA 114.1 . . ?
C5B C4B C3B 113(3) . . ?
C5B C4B H4BA 123.4 . . ?
C3B C4B H4BA 123.4 . . ?
C4B C5B C6B 122(3) . . ?
C4B C5B H5BA 119.0 . . ?
C6B C5B H5BA 119.0 . . ?
C5B C6B C7B 118(3) . . ?
C5B C6B H6BA 121.2 . . ?
C7B C6B H6BA 121.2 . . ?
C2B C7B C6B 128(3) . . ?
C2B C7B H7BA 116.2 . . ?
C6B C7B H7BA 116.2 . . ?
C28 C33B H33D 109.5 . . ?
C28 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C28 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30 C35B H35D 109.5 . . ?
C30 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C30 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C31 C36B H36D 109.5 . . ?
C31 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C31 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C47B C42B C43B 133(5) . . ?
C47B C42B C41 109(3) . . ?
C43B C42B C41 118(3) . . ?
C44B C43B C42B 112(5) . . ?
C44B C43B H43B 124.0 . . ?
C42B C43B H43B 124.0 . . ?
C43B C44B C45B 123(4) . . ?
C43B C44B H44B 118.6 . . ?
C45B C44B H44B 118.6 . . ?
C46B C45B C44B 118(3) . . ?
C46B C45B H45B 121.2 . . ?
C44B C45B H45B 121.2 . . ?
C45B C46B C47B 127(3) . . ?
C45B C46B H46B 116.7 . . ?
C47B C46B H46B 116.7 . . ?
C42B C47B C46B 108(3) . . ?
C42B C47B H47B 126.2 . . ?
C46B C47B H47B 126.2 . . ?
C51B C50B C55B 110(4) . . ?
C51B C50B C49 122(3) . . ?
C55B C50B C49 128(2) . . ?
C50B C51B C52B 133(3) . . ?
C50B C51B H51B 113.3 . . ?
C52B C51B H51B 113.3 . . ?
C53B C52B C51B 108(3) . . ?
C53B C52B H52B 125.9 . . ?
C51B C52B H52B 125.9 . . ?
C52B C53B C54B 128(4) . . ?
C52B C53B H53B 116.2 . . ?
C54B C53B H53B 116.2 . . ?
C53B C54B C55B 116(4) . . ?
C53B C54B H54B 122.2 . . ?
C55B C54B H54B 122.2 . . ?
C54B C55B C50B 125(5) . . ?
C54B C55B H55B 117.6 . . ?
C50B C55B H55B 117.6 . . ?
F3B F3B P4 60.1(10) 3_657 . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-2


# SQUEEZE RESULTS (Version = 200618)
# 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 0.000 517 83 ' '
2 0.500 0.000 0.000 20 0 ' '
3 0.500 0.000 0.387 15 6 ' '
4 0.113 0.000 0.500 15 6 ' '
5 0.887 0.000 0.500 15 6 ' '
6 0.000 0.000 0.500 20 0 ' '
7 0.500 0.000 0.500 20 0 ' '
8 0.500 0.000 0.613 15 6 ' '
9 0.659 0.100 0.135 11 1 ' '
10 0.341 0.101 0.865 11 1 ' '
11 0.500 0.113 0.000 15 6 ' '
12 0.899 0.134 0.341 11 1 ' '
13 0.101 0.134 0.659 11 1 ' '
14 0.365 0.159 0.399 11 1 ' '
15 0.635 0.159 0.601 11 1 ' '
16 0.865 0.341 0.101 11 1 ' '
17 0.500 0.500 0.500 517 83 ' '
18 0.135 0.341 0.899 11 1 ' '
19 0.399 0.365 0.159 11 1 ' '
20 0.601 0.365 0.841 11 1 ' '
21 0.000 0.387 0.500 15 6 ' '
22 0.159 0.399 0.365 11 1 ' '
23 0.841 0.399 0.635 11 1 ' '
24 0.000 0.500 0.113 15 6 ' '
25 1.000 0.500 0.887 15 6 ' '
26 0.000 0.500 0.000 20 0 ' '
27 0.500 0.500 0.000 20 0 ' '
28 1.000 0.500 0.500 20 0 ' '
29 0.387 0.500 0.000 15 6 ' '
30 0.613 0.500 0.000 15 6 ' '
31 0.841 0.601 0.365 11 1 ' '
32 0.159 0.600 0.635 11 1 ' '
33 0.000 0.613 0.500 15 6 ' '
34 0.601 0.634 0.159 11 1 ' '
35 0.399 0.634 0.841 11 1 ' '
36 0.135 0.659 0.101 11 1 ' '
37 0.865 0.659 0.899 11 1 ' '
38 0.635 0.841 0.399 11 1 ' '
39 0.365 0.841 0.601 11 1 ' '
40 0.101 0.865 0.341 11 1 ' '
41 0.899 0.865 0.659 11 1 ' '
42 0.500 0.887 0.000 15 6 ' '
43 0.341 0.899 0.135 11 1 ' '
44 0.659 0.899 0.865 11 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
